Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6764. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Extension\TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -- TS -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67181 0.6455 0.63896 C 0.66337 0.50279 0.68562 C -1.1808 -0.70842 1.0818 H -1.4364 -0.87715 2.11253 C 1.00971 -0.9024 1.1453 H 1.21007 -1.09536 2.18397 C -1.70272 1.56854 0.09397 H -2.06441 2.26381 0.876 H -1.2697 2.20272 -0.70412 C -2.87873 0.73266 -0.46242 H -3.41139 1.30979 -1.23869 H -3.61068 0.54642 0.34637 C -2.4109 -0.61528 -1.04358 H -3.26595 -1.13913 -1.50571 H -1.68319 -0.42382 -1.85563 C -1.75478 -1.52936 0.01935 H -2.51098 -2.20891 0.45592 H -1.00207 -2.18581 -0.4716 C 1.80479 1.31011 0.17847 H 2.21089 1.96449 0.97387 H 1.46955 1.98521 -0.63301 C 2.90399 0.35302 -0.33827 H 3.52155 0.86886 -1.09453 H 3.5835 0.09163 0.4951 C 2.31614 -0.93872 -0.93778 H 1.64153 -0.67261 -1.77428 H 3.12627 -1.55128 -1.37086 C 1.53011 -1.77596 0.10005 H 0.72943 -2.34964 -0.41796 H 2.19421 -2.53119 0.56136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5127 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4872 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5185 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.4872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0753 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.4602 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0753 calculate D2E/DX2 analytically ! ! R9 R(5,28) 1.4582 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1075 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5464 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1043 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1066 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5406 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1041 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5479 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1064 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1129 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1071 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1075 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5464 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1043 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1066 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5406 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1071 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.1041 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5479 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1129 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1064 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.2463 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 140.1292 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.4384 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 109.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 133.8822 calculate D2E/DX2 analytically ! ! A6 A(5,2,19) 115.5007 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.0694 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 114.9897 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 121.0514 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.0647 calculate D2E/DX2 analytically ! ! A11 A(2,5,28) 114.7563 calculate D2E/DX2 analytically ! ! A12 A(6,5,28) 121.2242 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 110.939 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 110.3913 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 108.8759 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.0892 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.1914 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.3391 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.71 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.3309 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 112.1933 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.4206 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.7891 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.227 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 109.745 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 108.9652 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 112.728 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.5042 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.6028 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.0988 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 109.5277 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 109.0784 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 112.7519 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 110.1178 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.3956 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.9051 calculate D2E/DX2 analytically ! ! A37 A(2,19,20) 110.939 calculate D2E/DX2 analytically ! ! A38 A(2,19,21) 110.3915 calculate D2E/DX2 analytically ! ! A39 A(2,19,22) 108.8757 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.089 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.1913 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 110.3395 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 109.7101 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 109.3308 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 112.1941 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.4203 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 109.789 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.2266 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.965 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 109.7448 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 112.7288 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 106.5039 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 109.0987 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 109.6027 calculate D2E/DX2 analytically ! ! A55 A(5,28,25) 109.7424 calculate D2E/DX2 analytically ! ! A56 A(5,28,29) 112.6859 calculate D2E/DX2 analytically ! ! A57 A(5,28,30) 108.92 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 109.3955 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 110.1182 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 105.9049 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.0031 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) 167.5533 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,5) -165.9782 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,19) 1.5782 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 94.8655 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,16) -107.0967 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,4) -95.0407 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,16) 62.9971 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,8) -98.8901 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,9) 18.4199 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,10) 139.684 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 96.2525 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -146.4375 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,10) -25.1734 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -94.9055 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,28) 107.1947 calculate D2E/DX2 analytically ! ! D17 D(19,2,5,6) 95.0029 calculate D2E/DX2 analytically ! ! D18 D(19,2,5,28) -62.8969 calculate D2E/DX2 analytically ! ! D19 D(1,2,19,20) 96.7351 calculate D2E/DX2 analytically ! ! D20 D(1,2,19,21) -20.5747 calculate D2E/DX2 analytically ! ! D21 D(1,2,19,22) -141.8393 calculate D2E/DX2 analytically ! ! D22 D(5,2,19,20) -96.2621 calculate D2E/DX2 analytically ! ! D23 D(5,2,19,21) 146.4281 calculate D2E/DX2 analytically ! ! D24 D(5,2,19,22) 25.1635 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,13) -31.5244 calculate D2E/DX2 analytically ! ! D26 D(1,3,16,17) -152.1094 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,18) 90.5368 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) 126.2782 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 5.6932 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -111.6607 calculate D2E/DX2 analytically ! ! D31 D(2,5,28,25) 31.4512 calculate D2E/DX2 analytically ! ! D32 D(2,5,28,29) -90.7189 calculate D2E/DX2 analytically ! ! D33 D(2,5,28,30) 152.0701 calculate D2E/DX2 analytically ! ! D34 D(6,5,28,25) -126.1676 calculate D2E/DX2 analytically ! ! D35 D(6,5,28,29) 111.6623 calculate D2E/DX2 analytically ! ! D36 D(6,5,28,30) -5.5487 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,11) -154.9867 calculate D2E/DX2 analytically ! ! D38 D(1,7,10,12) 88.6607 calculate D2E/DX2 analytically ! ! D39 D(1,7,10,13) -32.673 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 83.1324 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) -33.2202 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -154.5539 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -33.6908 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -150.0434 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 88.623 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) -175.1708 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) -58.907 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) 62.3619 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) -52.902 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) 63.3618 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) -175.3692 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) 63.4359 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) 179.6997 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) -59.0313 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) -26.7676 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 93.1834 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -150.8164 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) -149.3146 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -29.3637 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 86.6365 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) 94.4254 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -145.6237 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -29.6235 calculate D2E/DX2 analytically ! ! D64 D(2,19,22,23) 154.9853 calculate D2E/DX2 analytically ! ! D65 D(2,19,22,24) -88.6625 calculate D2E/DX2 analytically ! ! D66 D(2,19,22,25) 32.6711 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) -83.1341 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) 33.2182 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) 154.5518 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) 33.689 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) 150.0412 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) -88.6251 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) 58.9091 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 175.1724 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) -62.3601 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) -63.3602 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) 52.903 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) 175.3706 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) -179.6975 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) -63.4343 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) 59.0333 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,5) 26.7037 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 150.8129 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -93.1869 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,5) -94.4894 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) 29.6198 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) 145.62 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,5) 149.251 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -86.6398 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 29.3604 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671812 0.645498 0.638960 2 6 0 0.663371 0.502787 0.685622 3 6 0 -1.180804 -0.708423 1.081801 4 1 0 -1.436401 -0.877151 2.112533 5 6 0 1.009708 -0.902402 1.145303 6 1 0 1.210068 -1.095360 2.183971 7 6 0 -1.702724 1.568541 0.093974 8 1 0 -2.064410 2.263808 0.875995 9 1 0 -1.269700 2.202719 -0.704123 10 6 0 -2.878727 0.732657 -0.462417 11 1 0 -3.411385 1.309786 -1.238692 12 1 0 -3.610684 0.546421 0.346369 13 6 0 -2.410900 -0.615276 -1.043581 14 1 0 -3.265954 -1.139130 -1.505709 15 1 0 -1.683186 -0.423824 -1.855630 16 6 0 -1.754784 -1.529364 0.019354 17 1 0 -2.510977 -2.208912 0.455916 18 1 0 -1.002072 -2.185807 -0.471603 19 6 0 1.804788 1.310113 0.178473 20 1 0 2.210887 1.964488 0.973866 21 1 0 1.469549 1.985213 -0.633011 22 6 0 2.903986 0.353020 -0.338271 23 1 0 3.521551 0.868859 -1.094533 24 1 0 3.583505 0.091635 0.495103 25 6 0 2.316137 -0.938717 -0.937777 26 1 0 1.641532 -0.672606 -1.774282 27 1 0 3.126267 -1.551280 -1.370859 28 6 0 1.530114 -1.775963 0.100054 29 1 0 0.729429 -2.349639 -0.417956 30 1 0 2.194213 -2.531189 0.561359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 1.512707 2.241645 0.000000 4 H 2.252659 2.889524 1.075271 0.000000 5 C 2.340916 1.518490 2.200000 2.630516 0.000000 6 H 2.993179 2.257876 2.660971 2.656410 1.075272 7 C 1.487211 2.661632 2.536290 3.182282 3.816823 8 H 2.148125 3.252419 3.107616 3.433518 4.421268 9 H 2.141560 2.925393 3.416457 4.176954 4.272921 10 C 2.468016 3.730589 2.710030 3.361868 4.514212 11 H 3.387051 4.577977 3.799125 4.462507 5.488467 12 H 2.955062 4.287720 2.831927 3.142197 4.907688 13 C 2.728539 3.700183 2.457450 3.313500 4.071144 14 H 3.809734 4.789303 3.350905 4.062951 5.036386 15 H 2.896430 3.580908 2.993641 4.001590 4.060334 16 C 2.507342 3.228162 1.460202 2.215434 3.050124 17 H 3.400543 4.181216 2.100609 2.381739 3.818042 18 H 3.059201 3.367701 2.151202 2.928989 2.882494 19 C 2.605247 1.487215 3.715407 4.362341 2.542074 20 H 3.187766 2.148129 4.319685 4.761742 3.113083 21 H 2.828105 2.141565 4.149774 4.916878 3.422306 22 C 3.718448 2.468024 4.452951 5.134074 2.713921 23 H 4.543037 3.387057 5.416308 6.157525 3.803103 24 H 4.293621 2.955084 4.866512 5.362283 2.834661 25 C 3.731444 2.728551 4.044790 4.836292 2.459126 26 H 3.593424 2.896459 4.015479 4.962140 2.995995 27 H 4.826035 3.809745 5.027605 5.779828 3.351408 28 C 3.316983 2.507357 3.074499 3.695693 1.458245 29 H 3.471511 3.059180 2.931185 3.641759 2.148681 30 H 4.279190 3.400578 3.870927 4.280577 2.096901 6 7 8 9 10 6 H 0.000000 7 C 4.466410 0.000000 8 H 4.870012 1.107145 0.000000 9 H 5.036632 1.107542 1.769765 0.000000 10 C 5.202236 1.546369 2.190635 2.192823 0.000000 11 H 6.233553 2.182310 2.682611 2.381157 1.104267 12 H 5.414044 2.179161 2.370841 3.054024 1.106607 13 C 4.874319 2.562148 3.477636 3.059194 1.540629 14 H 5.800899 3.512002 4.323911 3.974358 2.177611 15 H 5.014006 2.787625 3.851035 2.897528 2.169749 16 C 3.696522 3.099241 3.901007 3.832384 2.571398 17 H 4.251158 3.879874 4.514545 4.727467 3.103450 18 H 3.624184 3.860818 4.769031 4.402823 3.469777 19 C 3.187792 3.518035 4.045586 3.320873 4.762301 20 H 3.439283 4.030799 4.286880 3.871291 5.429962 21 H 4.182422 3.281073 3.852737 2.748791 4.528301 22 C 3.365839 4.783942 5.459900 4.579835 5.796491 23 H 4.466509 5.403254 6.085378 4.988757 6.432860 24 H 3.145542 5.503306 6.063197 5.426640 6.564160 25 C 3.315605 4.847896 5.721462 4.772991 5.477780 26 H 4.004080 4.438149 5.420378 4.229421 4.912076 27 H 4.064050 5.932805 6.822490 5.819069 6.488574 28 C 2.215483 4.651558 5.462824 4.931082 5.103668 29 H 2.928183 4.639997 5.546507 4.980198 4.745663 30 H 2.379710 5.675593 6.420815 6.000835 6.118458 11 12 13 14 15 11 H 0.000000 12 H 1.770555 0.000000 13 C 2.178280 2.172782 0.000000 14 H 2.467719 2.527867 1.104130 0.000000 15 H 2.524418 3.083087 1.107089 1.771796 0.000000 16 C 3.519628 2.803603 1.547862 2.182140 2.177822 17 H 4.007950 2.968706 2.190475 2.358473 3.035625 18 H 4.314207 3.865101 2.185983 2.700013 2.341801 19 C 5.405259 5.471632 4.792970 5.877728 4.394323 20 H 6.077335 6.024563 5.664468 6.765836 5.373443 21 H 4.964531 5.370110 4.689243 5.740045 4.151866 22 C 6.450587 6.553401 5.448217 6.454268 4.893670 23 H 6.948439 7.283471 6.115491 7.090227 5.416603 24 H 7.308791 7.210084 6.228978 7.241072 5.790482 25 C 6.160424 6.243547 4.739271 5.614486 4.135475 26 H 5.454237 5.793872 4.118181 4.936921 3.335005 27 H 7.137511 7.261937 5.625250 6.406914 4.963567 28 C 5.977667 5.646410 4.264585 5.097676 3.997284 29 H 5.586711 5.273323 3.641578 4.314119 3.405346 30 H 7.029652 6.573792 5.239620 6.002002 5.031605 16 17 18 19 20 16 C 0.000000 17 H 1.106436 0.000000 18 H 1.112893 1.771333 0.000000 19 C 4.556150 5.575513 4.530179 0.000000 20 H 5.370721 6.323096 5.444028 1.107147 0.000000 21 H 4.813954 5.883964 4.851018 1.107543 1.769765 22 C 5.037400 6.042851 4.660548 1.546379 2.190644 23 H 5.901858 6.947515 5.493832 2.182321 2.682633 24 H 5.599223 6.514350 5.210449 2.179169 2.370838 25 C 4.223430 5.182355 3.575341 2.562172 3.477651 26 H 3.935241 4.957555 3.312913 2.787665 3.851071 27 H 5.075218 5.962224 4.272525 3.512023 4.323919 28 C 3.295130 4.079767 2.628066 3.099268 3.901023 29 H 2.652434 3.359120 1.740062 3.860817 4.769023 30 H 4.109988 4.717393 3.376764 3.879930 4.514594 21 22 23 24 25 21 H 0.000000 22 C 2.192837 0.000000 23 H 2.381168 1.104269 0.000000 24 H 3.054028 1.106608 1.770553 0.000000 25 C 3.059241 1.540635 2.178285 2.172784 0.000000 26 H 2.897599 2.169753 2.524410 3.083088 1.107090 27 H 3.974407 2.177614 2.467727 2.527855 1.104130 28 C 3.832427 2.571424 3.519651 2.803641 1.547872 29 H 4.402836 3.469786 4.314213 3.865132 2.185992 30 H 4.727530 3.103510 4.008008 2.968792 2.190489 26 27 28 29 30 26 H 0.000000 27 H 1.771795 0.000000 28 C 2.177830 2.182148 0.000000 29 H 2.341793 2.700044 1.112894 0.000000 30 H 3.035623 2.358477 1.106434 1.771330 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 -0.685427 0.745271 0.587899 2 6 0 0.657559 0.708061 0.604038 3 6 0 -1.076251 -0.628847 1.085232 4 1 0 -1.293415 -0.783144 2.126981 5 6 0 1.123610 -0.650309 1.097437 6 1 0 1.362961 -0.793156 2.135953 7 6 0 -1.798032 1.567365 0.041942 8 1 0 -2.194448 2.257664 0.811430 9 1 0 -1.434974 2.206806 -0.786282 10 6 0 -2.917812 0.625145 -0.457630 11 1 0 -3.512219 1.133615 -1.237081 12 1 0 -3.613617 0.409242 0.375330 13 6 0 -2.359767 -0.700727 -1.009161 14 1 0 -3.181872 -1.304072 -1.432505 15 1 0 -1.668676 -0.480061 -1.845430 16 6 0 -1.609159 -1.526038 0.063837 17 1 0 -2.299299 -2.247533 0.540651 18 1 0 -0.819185 -2.137847 -0.426226 19 6 0 1.719961 1.584431 0.042713 20 1 0 2.092276 2.293920 0.806769 21 1 0 1.313810 2.204674 -0.780081 22 6 0 2.878188 0.699046 -0.472934 23 1 0 3.435423 1.236235 -1.260543 24 1 0 3.595596 0.518447 0.350043 25 6 0 2.379260 -0.653238 -1.016950 26 1 0 1.666305 -0.467652 -1.843329 27 1 0 3.224393 -1.214984 -1.452032 28 6 0 1.685950 -1.514561 0.066263 29 1 0 0.920611 -2.165162 -0.412807 30 1 0 2.417854 -2.200590 0.533034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6791914 0.7058720 0.6098191 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.295269684555 1.408357684651 1.110968528358 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 1.242607337902 1.338041297286 1.141467295717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.033820545959 -1.188348660876 2.050792026575 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 H4 Shell 4 S 6 bf 13 - 13 -2.444200664340 -1.479928077901 4.019411158887 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 C5 Shell 5 SP 6 bf 14 - 17 2.123315161661 -1.228905298603 2.073855440262 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 H6 Shell 6 S 6 bf 18 - 18 2.575622245306 -1.498847495787 4.036365771082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.397787956473 2.961890396152 0.079258313347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.146905939911 4.266365938817 1.533379797662 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 24 - 24 -2.711707579110 4.170259629799 -1.485856838428 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 C10 Shell 10 SP 6 bf 25 - 28 -5.513865252890 1.181353579881 -0.864794656865 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 H11 Shell 11 S 6 bf 29 - 29 -6.637132398601 2.142221669211 -2.337743691780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -6.828745715573 0.773355201202 0.709270206021 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 C13 Shell 13 SP 6 bf 31 - 34 -4.459313251275 -1.324181291122 -1.907037383791 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 H14 Shell 14 S 6 bf 35 - 35 -6.012866489343 -2.464339159084 -2.707041748940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -3.153341469397 -0.907183641563 -3.487356609134 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 C16 Shell 16 SP 6 bf 37 - 40 -3.040869447349 -2.883793843021 0.120634695566 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 41 - 41 -4.345045139142 -4.247222088114 1.021681739036 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 42 - 42 -1.548034450941 -4.039945657063 -0.805450140946 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 C19 Shell 19 SP 6 bf 43 - 46 3.250255565392 2.994140841121 0.080716669814 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 H20 Shell 20 S 6 bf 47 - 47 3.953828349978 4.334880716833 1.524572943404 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 48 - 48 2.482740259752 4.166230920158 -1.474138648175 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 C22 Shell 22 SP 6 bf 49 - 52 5.438986345911 1.321006101298 -0.893715709012 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 H23 Shell 23 S 6 bf 53 - 53 6.492007734980 2.336144652089 -2.382080666943 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 54 - 54 6.794691026765 0.979723340284 0.661484816853 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 C25 Shell 25 SP 6 bf 55 - 58 4.496149337658 -1.234441606091 -1.921757801978 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 H26 Shell 26 S 6 bf 59 - 59 3.148859782361 -0.883733899101 -3.483386747107 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 60 - 60 6.093219063023 -2.295987123467 -2.743942762232 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 C28 Shell 28 SP 6 bf 61 - 64 3.185983476113 -2.862105609292 0.125218502137 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 H29 Shell 29 S 6 bf 65 - 65 1.739702363297 -4.091563470565 -0.780093105117 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 4.569082504074 -4.158513004043 1.007289005073 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 418.2347876364 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) = 0.803073182403E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0018 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 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= 90 RMS=8.21D-03 Max=6.95D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.46D-04 Max=1.14D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.46D-04 Max=5.70D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.78D-05 Max=1.38D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.65D-05 Max=2.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.25D-06 Max=4.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.26D-07 Max=1.00D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.12D-07 Max=1.35D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 14 RMS=1.70D-08 Max=1.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.33D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.09197 -1.05889 -0.97422 -0.96699 -0.93461 Alpha occ. eigenvalues -- -0.87014 -0.81244 -0.79225 -0.74591 -0.71236 Alpha occ. eigenvalues -- -0.66431 -0.60725 -0.60033 -0.59836 -0.57404 Alpha occ. eigenvalues -- -0.56171 -0.52182 -0.51455 -0.50838 -0.49171 Alpha occ. eigenvalues -- -0.48084 -0.46298 -0.45910 -0.45736 -0.43855 Alpha occ. eigenvalues -- -0.43827 -0.43392 -0.42662 -0.41038 -0.39986 Alpha occ. eigenvalues -- -0.38289 -0.32590 -0.28253 Alpha virt. eigenvalues -- 0.02551 0.06111 0.14552 0.15256 0.15763 Alpha virt. eigenvalues -- 0.15883 0.16237 0.16501 0.16742 0.18307 Alpha virt. eigenvalues -- 0.18537 0.19023 0.19909 0.20543 0.20674 Alpha virt. eigenvalues -- 0.21224 0.21301 0.21649 0.22408 0.22599 Alpha virt. eigenvalues -- 0.22748 0.23013 0.23357 0.23639 0.23909 Alpha virt. eigenvalues -- 0.24164 0.24230 0.24304 0.24409 0.24564 Alpha virt. eigenvalues -- 0.24678 0.25286 0.25548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09197 -1.05889 -0.97422 -0.96699 -0.93461 1 1 C 1S 0.33602 -0.13445 0.39762 0.03918 0.11317 2 1PX 0.03183 0.12628 0.15542 -0.07094 -0.08500 3 1PY -0.06475 0.01173 -0.02717 0.15090 0.07230 4 1PZ -0.01314 0.02189 0.03632 -0.06803 -0.02648 5 2 C 1S 0.33059 0.15246 0.40388 0.02870 -0.07718 6 1PX -0.03846 0.12472 -0.15007 0.06559 -0.08779 7 1PY -0.05437 -0.00908 -0.00643 0.14928 -0.08573 8 1PZ -0.01583 -0.02421 0.02777 -0.06657 0.03447 9 3 C 1S 0.28906 -0.17051 0.14522 -0.24487 -0.12391 10 1PX 0.01537 0.06178 0.09972 -0.01643 0.05647 11 1PY 0.04030 -0.00565 0.13273 0.07339 0.10461 12 1PZ -0.08223 0.06491 0.02590 0.03500 0.05012 13 4 H 1S 0.09889 -0.05734 0.06167 -0.10318 -0.04819 14 5 C 1S 0.26780 0.18639 0.11189 -0.23272 0.16089 15 1PX -0.01980 0.05900 -0.10605 0.01763 0.05208 16 1PY 0.03882 0.00927 0.13149 0.06630 -0.09498 17 1PZ -0.07791 -0.07084 0.03182 0.03374 -0.05089 18 6 H 1S 0.09090 0.06286 0.04803 -0.09714 0.06462 19 7 C 1S 0.21736 -0.24784 0.06141 0.33799 0.33219 20 1PX 0.01943 0.02765 0.11249 -0.03559 -0.02225 21 1PY -0.07305 0.07086 0.00104 -0.00667 -0.00047 22 1PZ 0.00377 0.00844 0.05407 -0.02423 0.00055 23 8 H 1S 0.07796 -0.09383 0.02772 0.14874 0.15431 24 9 H 1S 0.08478 -0.09069 0.02834 0.15637 0.14345 25 10 C 1S 0.21625 -0.29889 -0.20157 0.27869 0.16846 26 1PX 0.06010 -0.06108 0.01258 0.03212 0.03000 27 1PY -0.02673 0.02806 0.06564 0.07362 0.12165 28 1PZ 0.01099 -0.00787 0.03763 0.01090 0.03709 29 11 H 1S 0.07665 -0.11390 -0.09360 0.13243 0.08397 30 12 H 1S 0.09057 -0.12584 -0.08747 0.11142 0.06682 31 13 C 1S 0.23564 -0.28912 -0.29125 0.00409 -0.18580 32 1PX 0.02776 -0.00843 0.01872 -0.06101 -0.04458 33 1PY 0.02034 -0.03625 0.00180 0.11198 0.11205 34 1PZ 0.05889 -0.05899 -0.01641 -0.02932 -0.03325 35 14 H 1S 0.08445 -0.11093 -0.13798 -0.00026 -0.09308 36 15 H 1S 0.10088 -0.11730 -0.11860 0.00607 -0.07182 37 16 C 1S 0.26491 -0.23882 -0.17637 -0.28094 -0.33898 38 1PX 0.01333 0.03130 0.06194 -0.04940 0.02463 39 1PY 0.07482 -0.07034 0.01050 0.00314 -0.00383 40 1PZ 0.00594 0.01135 0.06937 -0.04486 0.00560 41 17 H 1S 0.09641 -0.09481 -0.08741 -0.12189 -0.15915 42 18 H 1S 0.11513 -0.07379 -0.08240 -0.14713 -0.13024 43 19 C 1S 0.20886 0.25866 0.09590 0.32126 -0.33125 44 1PX -0.01971 0.02963 -0.11273 0.03464 -0.03444 45 1PY -0.06960 -0.07363 -0.00339 -0.00516 -0.00037 46 1PZ 0.00451 -0.00840 0.05462 -0.02432 0.00728 47 20 H 1S 0.07487 0.09757 0.04291 0.14113 -0.15322 48 21 H 1S 0.08279 0.09470 0.04465 0.14912 -0.14331 49 22 C 1S 0.20110 0.30985 -0.18162 0.26996 -0.20074 50 1PX -0.05550 -0.06248 -0.01862 -0.03387 0.03286 51 1PY -0.02697 -0.03319 0.07347 0.06579 -0.11357 52 1PZ 0.01114 0.00912 0.03907 0.00996 -0.03135 53 23 H 1S 0.07126 0.11776 -0.08367 0.12795 -0.10013 54 24 H 1S 0.08397 0.13046 -0.07997 0.10820 -0.08034 55 25 C 1S 0.21895 0.30316 -0.29739 0.01303 0.15242 56 1PX -0.02664 -0.01132 -0.01408 0.05269 -0.04510 57 1PY 0.01780 0.03606 0.01049 0.10888 -0.12011 58 1PZ 0.05491 0.06256 -0.02051 -0.02742 0.03657 59 26 H 1S 0.09442 0.12336 -0.12045 0.00908 0.05740 60 27 H 1S 0.07826 0.11612 -0.14053 0.00400 0.07622 61 28 C 1S 0.24628 0.25652 -0.20681 -0.26010 0.34380 62 1PX -0.01691 0.02604 -0.05850 0.04908 0.01304 63 1PY 0.06858 0.07509 0.00398 0.00635 0.00528 64 1PZ 0.00486 -0.01151 0.06463 -0.04373 0.00741 65 29 H 1S 0.10858 0.08274 -0.09367 -0.13907 0.13447 66 30 H 1S 0.08927 0.10157 -0.10035 -0.11216 0.16032 6 7 8 9 10 O O O O O Eigenvalues -- -0.87014 -0.81244 -0.79225 -0.74591 -0.71236 1 1 C 1S -0.18741 -0.16365 -0.15195 -0.07897 0.20799 2 1PX 0.14353 -0.18069 -0.07840 0.05805 -0.13127 3 1PY 0.02331 0.10370 -0.17761 -0.10683 -0.09177 4 1PZ -0.01001 -0.05659 0.10176 0.05426 0.04254 5 2 C 1S 0.19895 -0.16609 -0.13499 0.05837 -0.21891 6 1PX 0.14324 0.17986 0.08380 0.04923 -0.14329 7 1PY -0.01733 0.08969 -0.18676 0.11726 0.09167 8 1PZ 0.00877 -0.04977 0.10567 -0.05921 -0.04175 9 3 C 1S -0.28633 0.03927 0.27457 0.21755 0.19735 10 1PX 0.05971 -0.08753 0.00963 -0.05707 -0.00635 11 1PY -0.00810 -0.16165 -0.01701 -0.05017 0.18375 12 1PZ 0.01979 -0.02328 0.09573 0.05545 0.04812 13 4 H 1S -0.13159 0.03149 0.18599 0.14662 0.10916 14 5 C 1S 0.29408 0.05724 0.28008 -0.23126 -0.20137 15 1PX 0.05534 0.08807 -0.01240 -0.05143 0.01460 16 1PY 0.01179 -0.14706 -0.00416 0.03040 -0.19521 17 1PZ -0.02052 -0.01950 0.09360 -0.05946 -0.05018 18 6 H 1S 0.13537 0.04082 0.18560 -0.15382 -0.11028 19 7 C 1S -0.16809 0.27606 -0.09600 -0.19324 -0.12035 20 1PX -0.08473 -0.02553 -0.17410 -0.14135 0.12193 21 1PY -0.00248 0.08825 -0.05454 -0.08056 -0.14283 22 1PZ -0.07112 0.00716 -0.02210 -0.02852 0.06673 23 8 H 1S -0.08539 0.16230 -0.03479 -0.09865 -0.10811 24 9 H 1S -0.05966 0.14577 -0.08582 -0.12649 -0.10990 25 10 C 1S 0.22152 -0.08736 0.25881 0.28160 -0.06690 26 1PX -0.06433 0.05342 -0.08924 -0.14635 0.05480 27 1PY -0.08694 0.14880 0.04283 0.02171 -0.14378 28 1PZ -0.08940 0.09237 0.03017 0.02830 -0.03988 29 11 H 1S 0.13261 -0.05439 0.14428 0.16979 -0.07244 30 12 H 1S 0.09246 -0.03374 0.15830 0.19364 -0.05342 31 13 C 1S 0.27557 -0.25035 -0.16794 -0.20005 0.15055 32 1PX -0.08331 0.07604 -0.07386 -0.08426 -0.01963 33 1PY 0.05312 -0.06215 0.12909 0.12904 0.07603 34 1PZ -0.06751 0.08325 0.05444 0.09432 -0.07691 35 14 H 1S 0.15774 -0.14497 -0.09739 -0.11782 0.07044 36 15 H 1S 0.12840 -0.12746 -0.11380 -0.14900 0.10340 37 16 C 1S -0.14175 0.23167 -0.09677 -0.01875 -0.24119 38 1PX -0.06809 0.05568 0.04557 0.04624 0.01020 39 1PY -0.01532 -0.08398 0.06069 0.02982 0.18191 40 1PZ -0.13360 0.09427 0.16824 0.18513 -0.00878 41 17 H 1S -0.06569 0.13704 -0.04042 0.01011 -0.18812 42 18 H 1S -0.04614 0.13910 -0.09446 -0.04160 -0.14668 43 19 C 1S 0.17334 0.26789 -0.09843 0.20225 0.11552 44 1PX -0.08746 0.03292 0.17668 -0.13407 0.12349 45 1PY -0.00221 0.08289 -0.05071 0.08049 0.14864 46 1PZ 0.07437 0.00463 -0.02338 0.02714 -0.07024 47 20 H 1S 0.08764 0.15786 -0.03684 0.10596 0.10705 48 21 H 1S 0.06173 0.13899 -0.08914 0.13153 0.10608 49 22 C 1S -0.22662 -0.06456 0.26161 -0.27191 0.08383 50 1PX -0.06853 -0.05329 0.08651 -0.14014 0.05861 51 1PY 0.08619 0.14769 0.04517 -0.01582 0.15298 52 1PZ 0.09208 0.09286 0.02836 -0.01970 0.04437 53 23 H 1S -0.13528 -0.04165 0.14499 -0.16274 0.08318 54 24 H 1S -0.09466 -0.02152 0.15912 -0.18545 0.06709 55 25 C 1S -0.28434 -0.25974 -0.16575 0.17873 -0.16988 56 1PX -0.08098 -0.06525 0.06875 -0.08035 -0.01062 57 1PY -0.05755 -0.05129 0.13628 -0.13629 -0.07462 58 1PZ 0.06938 0.08358 0.05200 -0.08296 0.08908 59 26 H 1S -0.13221 -0.13242 -0.11217 0.13505 -0.11919 60 27 H 1S -0.16236 -0.15056 -0.09682 0.10599 -0.08102 61 28 C 1S 0.14225 0.20799 -0.10627 0.04020 0.25559 62 1PX -0.07030 -0.05591 -0.04722 0.04331 0.02092 63 1PY 0.01146 -0.07891 0.06313 -0.04185 -0.19078 64 1PZ 0.13814 0.10227 0.16731 -0.18042 0.01851 65 29 H 1S 0.04742 0.12759 -0.09899 0.05708 0.15407 66 30 H 1S 0.06574 0.12318 -0.04705 0.00526 0.20127 11 12 13 14 15 O O O O O Eigenvalues -- -0.66431 -0.60725 -0.60033 -0.59836 -0.57404 1 1 C 1S 0.13726 -0.07251 0.12186 0.11096 -0.04391 2 1PX 0.22980 -0.08629 -0.23523 0.00541 0.04206 3 1PY 0.02711 -0.17765 0.00901 -0.00533 -0.05554 4 1PZ -0.05370 -0.12301 -0.06478 -0.00881 -0.06379 5 2 C 1S 0.14004 -0.06053 -0.04188 -0.15913 0.04173 6 1PX -0.22478 0.09012 0.11753 -0.20231 0.03223 7 1PY 0.02824 -0.17930 0.00961 -0.01026 0.06798 8 1PZ -0.05415 -0.12133 -0.03104 0.04944 0.05081 9 3 C 1S -0.21935 0.02402 -0.13103 -0.13410 0.01721 10 1PX 0.04880 0.07037 -0.10665 0.11764 0.01255 11 1PY -0.00779 0.01307 0.13045 0.06411 -0.06435 12 1PZ -0.17364 -0.22712 -0.23958 -0.12686 -0.16374 13 4 H 1S -0.22419 -0.14522 -0.21965 -0.16942 -0.09250 14 5 C 1S -0.19772 0.00889 0.06208 0.18795 -0.01494 15 1PX -0.03750 -0.07880 0.15454 -0.02318 0.02841 16 1PY -0.01538 0.02130 0.00969 -0.15567 0.05080 17 1PZ -0.15995 -0.23415 -0.00459 0.26832 0.16986 18 6 H 1S -0.20271 -0.15874 0.04825 0.27751 0.10133 19 7 C 1S -0.12104 0.00663 -0.04866 -0.05910 -0.01820 20 1PX -0.02464 -0.04870 0.06122 0.02719 -0.01282 21 1PY -0.06650 -0.10684 -0.30845 -0.10230 -0.08511 22 1PZ -0.02488 -0.15901 0.19030 0.01656 -0.25124 23 8 H 1S -0.08751 -0.10302 -0.07905 -0.07022 -0.16199 24 9 H 1S -0.07548 0.02977 -0.22637 -0.06680 0.08169 25 10 C 1S 0.18226 0.01200 0.03032 0.06538 0.04384 26 1PX -0.15523 0.17678 0.08435 -0.04912 0.17403 27 1PY 0.05048 0.07237 -0.17987 0.01268 0.10056 28 1PZ 0.03198 -0.06869 0.27619 0.02921 -0.17227 29 11 H 1S 0.13865 -0.00364 -0.20445 0.03890 0.07320 30 12 H 1S 0.15220 -0.11566 0.13807 0.06106 -0.15746 31 13 C 1S -0.18083 -0.01962 -0.03182 -0.06375 -0.03303 32 1PX -0.01941 0.22920 0.03834 0.04021 0.24963 33 1PY 0.00870 0.15601 0.01050 0.00319 0.19759 34 1PZ 0.11732 -0.03600 0.31622 0.04867 -0.02925 35 14 H 1S -0.10695 -0.17297 -0.12061 -0.06493 -0.21264 36 15 H 1S -0.14402 0.12582 -0.15971 -0.03589 0.13136 37 16 C 1S 0.14894 -0.02276 0.06513 0.05624 0.05102 38 1PX 0.05114 0.24702 -0.15608 0.07465 0.20115 39 1PY -0.15557 0.16010 0.16240 -0.07957 0.11567 40 1PZ -0.03623 -0.07166 -0.03611 -0.11366 -0.00669 41 17 H 1S 0.10166 -0.20607 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0.11306 -0.08625 -0.02340 -0.10053 10 1PX -0.07741 -0.04156 -0.03370 0.02938 -0.05420 11 1PY -0.03455 -0.07393 -0.09671 -0.03023 -0.02373 12 1PZ -0.13968 -0.04359 -0.06406 0.00010 -0.04724 13 4 H 1S -0.01274 -0.06949 0.10544 0.01891 0.10496 14 5 C 1S -0.16305 0.12668 -0.01380 -0.06541 0.11811 15 1PX -0.08787 0.03759 -0.06060 0.01911 -0.04737 16 1PY 0.02013 -0.05072 0.04731 -0.09055 0.00705 17 1PZ 0.15754 -0.04249 0.07487 -0.06015 0.02669 18 6 H 1S 0.01474 -0.07965 -0.03872 0.09033 -0.10608 19 7 C 1S 0.06134 -0.03939 -0.13710 -0.00148 -0.01512 20 1PX 0.01084 -0.05817 0.09923 0.04082 0.06646 21 1PY -0.06148 -0.11144 -0.09642 0.09067 0.00290 22 1PZ -0.06438 -0.01979 -0.32488 -0.19081 0.02022 23 8 H 1S 0.03538 0.07821 0.39353 0.09297 0.01804 24 9 H 1S -0.06488 0.08424 -0.12668 -0.18919 0.00438 25 10 C 1S -0.06574 -0.11008 -0.05046 -0.04131 0.06857 26 1PX -0.09671 -0.03400 0.01061 0.04985 0.00744 27 1PY 0.08903 -0.06525 -0.14090 -0.10230 0.08692 28 1PZ -0.14030 0.04153 0.34857 0.18778 -0.05473 29 11 H 1S -0.13618 0.11101 0.32647 0.21557 -0.10859 30 12 H 1S 0.12069 0.00977 -0.25080 -0.10161 0.01149 31 13 C 1S 0.08145 -0.03414 -0.08348 -0.06767 0.08953 32 1PX 0.21031 0.34828 -0.06929 -0.00877 -0.24670 33 1PY 0.12832 0.20996 0.04169 0.02136 -0.17488 34 1PZ 0.07230 -0.01282 0.01679 -0.00690 0.04417 35 14 H 1S 0.18425 0.36437 0.02955 0.04409 -0.29806 36 15 H 1S -0.17886 -0.25511 0.10258 0.04067 0.15479 37 16 C 1S -0.15674 -0.17028 -0.00815 -0.02943 -0.07053 38 1PX 0.12796 -0.16311 0.05781 -0.02957 0.25897 39 1PY -0.14372 -0.02552 0.03253 0.06448 0.06716 40 1PZ -0.15223 -0.00449 -0.11619 -0.01827 -0.10690 41 17 H 1S 0.17004 -0.00056 0.10086 0.04381 0.27572 42 18 H 1S -0.15659 0.18369 -0.07960 0.05721 -0.17032 43 19 C 1S -0.07999 0.00062 0.05821 -0.10094 0.00527 44 1PX 0.06350 0.06078 0.02084 -0.08173 0.07068 45 1PY 0.10051 -0.06193 0.13169 -0.02616 -0.01396 46 1PZ 0.13143 0.02429 0.10717 -0.33145 -0.02480 47 20 H 1S -0.11200 -0.00443 -0.19009 0.32806 -0.00335 48 21 H 1S 0.13010 0.06761 -0.01491 -0.18333 0.00769 49 22 C 1S 0.07929 -0.09198 0.04128 -0.06711 -0.08240 50 1PX -0.11335 0.03225 -0.04749 -0.01903 0.01234 51 1PY -0.13138 -0.01839 0.05112 -0.17753 -0.09140 52 1PZ 0.16485 -0.04075 -0.12780 0.37321 0.05552 53 23 H 1S 0.17134 0.02731 -0.11564 0.37859 0.12133 54 24 H 1S -0.14287 0.07107 0.10604 -0.25042 -0.00497 55 25 C 1S -0.10270 -0.00424 0.01414 -0.10617 -0.08659 56 1PX 0.18566 -0.33826 0.05435 0.01704 -0.28954 57 1PY -0.12510 0.16278 -0.06544 0.06040 0.17132 58 1PZ -0.10426 -0.00190 -0.01838 0.00621 -0.03536 59 26 H 1S 0.15417 -0.25450 0.02405 0.07492 -0.17889 60 27 H 1S -0.16108 0.32012 -0.08207 0.08302 0.32550 61 28 C 1S 0.13919 -0.17881 0.04285 -0.04429 0.00647 62 1PX 0.14547 0.13547 0.02169 -0.01312 0.27634 63 1PY 0.20113 -0.02395 0.04461 0.05759 -0.03731 64 1PZ 0.16905 -0.00393 0.08011 -0.09705 0.09517 65 29 H 1S 0.20831 0.16473 0.05342 -0.00571 0.21644 66 30 H 1S -0.15268 0.02017 -0.04781 0.10195 -0.23220 56 57 58 59 60 V V V V V Eigenvalues -- 0.23357 0.23639 0.23909 0.24164 0.24230 1 1 C 1S 0.24650 0.01973 -0.03332 -0.02902 -0.05259 2 1PX 0.32068 0.00386 -0.11937 -0.02743 0.04853 3 1PY -0.00449 -0.00755 0.06126 -0.04977 -0.01712 4 1PZ -0.01744 0.02196 -0.01685 0.01598 0.04993 5 2 C 1S -0.21889 0.00396 0.07356 0.02319 -0.03976 6 1PX 0.35575 0.01335 -0.02950 -0.04375 -0.04376 7 1PY -0.01008 -0.01868 0.05487 0.00030 -0.02833 8 1PZ 0.02552 0.03019 -0.01642 0.00623 0.01957 9 3 C 1S -0.08914 0.01069 -0.04136 0.02844 -0.19086 10 1PX -0.02096 -0.04180 0.04962 -0.02632 0.06604 11 1PY -0.01156 -0.09857 0.02241 -0.03159 0.04513 12 1PZ -0.09185 -0.12324 -0.08282 0.04878 -0.30998 13 4 H 1S 0.14620 0.06806 0.11030 -0.06586 0.41440 14 5 C 1S 0.04291 0.00599 -0.07853 0.01780 -0.07252 15 1PX -0.04138 0.05295 -0.03468 0.01852 -0.03004 16 1PY -0.00070 -0.09453 0.01529 -0.02368 0.01536 17 1PZ 0.09719 -0.12306 -0.11064 -0.01840 -0.12438 18 6 H 1S -0.11508 0.07034 0.16206 -0.00428 0.16069 19 7 C 1S -0.18511 -0.01898 -0.30895 0.06741 0.22508 20 1PX -0.07917 -0.01258 -0.01063 0.10495 -0.03209 21 1PY -0.19180 -0.01455 -0.15461 0.09974 0.08073 22 1PZ 0.18795 0.02817 0.01254 -0.01233 0.03826 23 8 H 1S 0.07282 -0.00386 0.25587 -0.03655 -0.21147 24 9 H 1S 0.36828 0.03999 0.26069 -0.11167 -0.14135 25 10 C 1S 0.08097 -0.03409 0.03708 0.50268 -0.14182 26 1PX -0.05550 0.03947 0.05372 -0.28922 0.07740 27 1PY 0.07351 0.03514 0.04890 -0.01210 -0.07384 28 1PZ -0.10921 -0.08212 -0.06710 0.02460 -0.11641 29 11 H 1S -0.18022 -0.02431 -0.07142 -0.40405 0.07471 30 12 H 1S 0.00178 0.09863 0.04460 -0.48274 0.18916 31 13 C 1S 0.00009 0.05788 -0.20641 -0.25754 -0.26470 32 1PX 0.03760 -0.05166 -0.04574 0.10766 0.00416 33 1PY 0.00510 -0.10692 0.00511 -0.03131 0.04108 34 1PZ 0.01601 0.07287 0.14696 0.09022 0.19420 35 14 H 1S 0.03669 -0.10924 0.14361 0.24258 0.23147 36 15 H 1S -0.01482 0.04651 0.24255 0.17710 0.27827 37 16 C 1S 0.05713 -0.39489 0.01491 -0.02407 0.02436 38 1PX -0.01491 0.07516 -0.03031 -0.01253 -0.07155 39 1PY -0.07635 0.17011 0.00410 0.04327 -0.04637 40 1PZ 0.02848 -0.07998 -0.01145 -0.03854 0.01844 41 17 H 1S -0.10002 0.40574 -0.02580 0.04349 -0.09633 42 18 H 1S -0.05770 0.20185 0.00434 0.00793 -0.00225 43 19 C 1S 0.04466 -0.00815 -0.33408 0.06084 0.21156 44 1PX -0.11108 -0.00408 0.03442 0.00828 0.00250 45 1PY 0.11254 -0.00539 -0.19852 0.03087 0.09580 46 1PZ -0.21762 0.01996 0.05326 0.00872 0.02131 47 20 H 1S 0.08281 -0.00441 0.26815 -0.06049 -0.19104 48 21 H 1S -0.27829 0.01880 0.33423 -0.04036 -0.15475 49 22 C 1S -0.06978 -0.01484 0.07964 0.00950 -0.03731 50 1PX -0.07589 -0.03250 -0.01781 0.01769 0.00429 51 1PY -0.05939 0.04235 0.06226 -0.01242 -0.05237 52 1PZ 0.13050 -0.07976 -0.07327 -0.01277 -0.04577 53 23 H 1S 0.18697 -0.04254 -0.12489 -0.01390 0.01719 54 24 H 1S -0.01111 0.08248 0.00412 -0.00851 0.04585 55 25 C 1S -0.03971 0.06738 -0.17500 -0.00561 -0.09431 56 1PX 0.08174 0.07945 0.02385 -0.02005 -0.03961 57 1PY -0.00390 -0.11580 0.00809 -0.00991 0.01426 58 1PZ 0.00168 0.07224 0.12350 0.01378 0.06163 59 26 H 1S 0.07766 0.05627 0.19565 -0.00066 0.07172 60 27 H 1S -0.03493 -0.13489 0.13622 0.01419 0.10467 61 28 C 1S -0.01482 -0.38367 0.04400 -0.07915 -0.02093 62 1PX -0.02217 -0.12104 0.03065 0.00042 0.04982 63 1PY 0.08496 0.15738 -0.02708 0.02719 -0.00153 64 1PZ -0.02622 -0.09798 0.00042 -0.01568 0.02293 65 29 H 1S 0.03650 0.15325 -0.02882 0.05128 0.04377 66 30 H 1S 0.07829 0.42609 -0.06505 0.06607 -0.02900 61 62 63 64 65 V V V V V Eigenvalues -- 0.24304 0.24409 0.24564 0.24678 0.25286 1 1 C 1S 0.05315 0.03397 -0.06226 -0.00043 0.22308 2 1PX 0.07127 0.07765 -0.01246 -0.02913 0.32019 3 1PY -0.00291 -0.04489 -0.01959 0.07283 -0.15271 4 1PZ 0.00141 0.00380 0.04746 -0.04645 0.05736 5 2 C 1S -0.04981 -0.06471 0.01348 -0.03370 -0.22811 6 1PX 0.06298 0.05186 -0.02375 -0.04753 0.31906 7 1PY -0.05188 0.03464 0.03786 -0.08182 0.12758 8 1PZ 0.01798 0.02128 -0.01898 0.07716 -0.04226 9 3 C 1S 0.02549 -0.02619 -0.23677 0.07115 -0.00794 10 1PX -0.02473 -0.00897 0.08678 0.00380 -0.08639 11 1PY -0.02907 0.00766 0.09240 -0.02333 -0.12445 12 1PZ 0.01540 0.01755 -0.31627 0.00101 0.07526 13 4 H 1S -0.03975 0.00136 0.45787 -0.06519 -0.08757 14 5 C 1S 0.03029 -0.10133 -0.02548 -0.28093 -0.04410 15 1PX 0.02258 -0.06278 -0.02454 -0.08266 -0.11580 16 1PY -0.02708 0.02050 0.00791 0.08499 0.12385 17 1PZ 0.05998 -0.21268 -0.09350 -0.29663 -0.11655 18 6 H 1S -0.07516 0.26544 0.09282 0.48021 0.16251 19 7 C 1S 0.04173 0.08607 0.02465 -0.17812 0.29646 20 1PX -0.01490 0.03872 0.07783 -0.01711 -0.01404 21 1PY 0.01233 0.03407 -0.00597 -0.08176 0.09936 22 1PZ 0.00925 -0.01801 -0.04357 0.02385 0.03079 23 8 H 1S -0.04161 -0.04326 0.03835 0.12645 -0.23515 24 9 H 1S -0.01816 -0.08449 -0.05626 0.16898 -0.19961 25 10 C 1S -0.01787 0.07124 0.11382 0.05544 -0.03723 26 1PX -0.00669 -0.09263 -0.11056 -0.00646 -0.02763 27 1PY -0.00541 0.01024 0.02978 0.04000 -0.06775 28 1PZ 0.00315 0.08060 0.07985 -0.00665 -0.03895 29 11 H 1S 0.01401 -0.02890 -0.06948 -0.05595 0.01773 30 12 H 1S 0.00633 -0.13254 -0.16543 -0.03166 0.02572 31 13 C 1S 0.06152 0.23896 0.22546 0.04908 -0.06430 32 1PX 0.01629 0.06290 0.07692 0.01588 0.01986 33 1PY -0.00851 -0.01465 -0.02320 -0.04135 -0.00041 34 1PZ -0.02984 -0.17687 -0.15584 -0.00625 0.04684 35 14 H 1S -0.04086 -0.15618 -0.13301 -0.04130 0.05536 36 15 H 1S -0.06841 -0.29093 -0.26529 -0.03968 0.05720 37 16 C 1S -0.06721 0.01805 0.06430 -0.19226 -0.10386 38 1PX 0.00339 -0.00335 -0.05709 -0.04326 0.00474 39 1PY 0.02331 -0.02247 -0.09345 0.09265 0.07203 40 1PZ -0.00504 0.06697 0.14658 0.01565 -0.04077 41 17 H 1S 0.05675 -0.04032 -0.16174 0.13303 0.10447 42 18 H 1S 0.04861 0.00705 -0.01183 0.20727 0.08338 43 19 C 1S 0.06636 0.01497 -0.13959 0.21938 -0.29975 44 1PX -0.10944 0.06044 -0.02527 -0.06979 -0.03151 45 1PY 0.09851 -0.00717 -0.07854 0.08210 -0.10940 46 1PZ -0.01552 0.04149 0.00338 -0.04318 -0.03096 47 20 H 1S -0.03582 -0.05251 0.13108 -0.12610 0.25059 48 21 H 1S -0.11752 0.03270 0.12051 -0.21562 0.20250 49 22 C 1S 0.48220 -0.18307 0.14160 0.03516 0.05995 50 1PX 0.26973 -0.15523 0.08755 0.08683 -0.01714 51 1PY -0.00372 -0.04877 0.05860 -0.02075 0.07605 52 1PZ 0.01452 -0.14450 0.04704 0.05617 0.04702 53 23 H 1S -0.38585 0.09402 -0.11040 -0.00410 -0.03426 54 24 H 1S -0.45730 0.27222 -0.15560 -0.09564 -0.04905 55 25 C 1S -0.29678 -0.33703 0.17979 0.12337 0.08787 56 1PX -0.08867 0.06557 -0.05362 -0.06403 0.01242 57 1PY -0.02838 0.03684 -0.05404 0.01054 -0.00513 58 1PZ 0.11462 0.25997 -0.10526 -0.10454 -0.06409 59 26 H 1S 0.22400 0.40030 -0.19662 -0.16717 -0.08362 60 27 H 1S 0.26534 0.24502 -0.12338 -0.05199 -0.07128 61 28 C 1S 0.00144 -0.01324 -0.12618 0.17883 0.11036 62 1PX 0.00678 0.04213 0.04262 0.04111 0.02074 63 1PY 0.03916 0.00007 0.03708 -0.13543 -0.07260 64 1PZ -0.04793 -0.03822 0.07051 0.12015 0.06758 65 29 H 1S -0.01423 0.00899 0.14641 -0.13455 -0.07321 66 30 H 1S 0.02976 -0.01629 0.05031 -0.23324 -0.12405 66 V Eigenvalues -- 0.25548 1 1 C 1S 0.03892 2 1PX 0.04137 3 1PY 0.01360 4 1PZ -0.05873 5 2 C 1S -0.03948 6 1PX 0.04096 7 1PY -0.02102 8 1PZ 0.06501 9 3 C 1S 0.08828 10 1PX -0.02659 11 1PY 0.04025 12 1PZ 0.23075 13 4 H 1S -0.23867 14 5 C 1S -0.11730 15 1PX -0.03588 16 1PY -0.04273 17 1PZ -0.27120 18 6 H 1S 0.29483 19 7 C 1S -0.01366 20 1PX -0.03174 21 1PY -0.00253 22 1PZ 0.01727 23 8 H 1S -0.00959 24 9 H 1S 0.02425 25 10 C 1S -0.05786 26 1PX 0.04140 27 1PY -0.00776 28 1PZ 0.00881 29 11 H 1S 0.05232 30 12 H 1S 0.05033 31 13 C 1S -0.06143 32 1PX -0.06542 33 1PY 0.05625 34 1PZ -0.00007 35 14 H 1S 0.02446 36 15 H 1S 0.06539 37 16 C 1S 0.30618 38 1PX 0.11614 39 1PY -0.12587 40 1PZ -0.08524 41 17 H 1S -0.14212 42 18 H 1S -0.38372 43 19 C 1S 0.02219 44 1PX -0.03744 45 1PY 0.00396 46 1PZ -0.01759 47 20 H 1S 0.00557 48 21 H 1S -0.03203 49 22 C 1S 0.06894 50 1PX 0.04931 51 1PY 0.01043 52 1PZ -0.00958 53 23 H 1S -0.06185 54 24 H 1S -0.06126 55 25 C 1S 0.06648 56 1PX -0.06818 57 1PY -0.06543 58 1PZ 0.00024 59 26 H 1S -0.07055 60 27 H 1S -0.02660 61 28 C 1S -0.32227 62 1PX 0.11565 63 1PY 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0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.251713 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860738 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863868 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.242952 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877573 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868099 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.239684 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879835 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866467 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.273093 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855440 19 C 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 C 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.276460 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859267 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862182 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.237861 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878981 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868757 25 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 C 4.242721 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866981 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879935 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.262166 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.859366 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869276 Mulliken charges: 1 1 C -0.059868 2 C -0.005611 3 C -0.121927 4 H 0.127607 5 C -0.159614 6 H 0.131292 7 C -0.251713 8 H 0.139262 9 H 0.136132 10 C -0.242952 11 H 0.122427 12 H 0.131901 13 C -0.239684 14 H 0.120165 15 H 0.133533 16 C -0.273093 17 H 0.131540 18 H 0.144560 19 C -0.276460 20 H 0.140733 21 H 0.137818 22 C -0.237861 23 H 0.121019 24 H 0.131243 25 C -0.242721 26 H 0.133019 27 H 0.120065 28 C -0.262166 29 H 0.140634 30 H 0.130724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059868 2 C -0.005611 3 C 0.005680 5 C -0.028322 7 C 0.023681 10 C 0.011375 13 C 0.014014 16 C 0.003007 19 C 0.002090 22 C 0.014400 25 C 0.010362 28 C 0.009192 APT charges: 1 1 C -0.059868 2 C -0.005611 3 C -0.121927 4 H 0.127607 5 C -0.159614 6 H 0.131292 7 C -0.251713 8 H 0.139262 9 H 0.136132 10 C -0.242952 11 H 0.122427 12 H 0.131901 13 C -0.239684 14 H 0.120165 15 H 0.133533 16 C -0.273093 17 H 0.131540 18 H 0.144560 19 C -0.276460 20 H 0.140733 21 H 0.137818 22 C -0.237861 23 H 0.121019 24 H 0.131243 25 C -0.242721 26 H 0.133019 27 H 0.120065 28 C -0.262166 29 H 0.140634 30 H 0.130724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059868 2 C -0.005611 3 C 0.005680 5 C -0.028322 7 C 0.023681 10 C 0.011375 13 C 0.014014 16 C 0.003007 19 C 0.002090 22 C 0.014400 25 C 0.010362 28 C 0.009192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1145 Y= -0.2859 Z= -0.7925 Tot= 0.8502 N-N= 4.182347876364D+02 E-N=-7.527126685737D+02 KE=-4.359338739477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.091970 -1.163356 2 O -1.058891 -1.128414 3 O -0.974224 -1.032411 4 O -0.966986 -1.035280 5 O -0.934610 -1.003046 6 O -0.870138 -0.934749 7 O -0.812443 -0.866412 8 O -0.792254 -0.849080 9 O -0.745913 -0.809900 10 O -0.712361 -0.772137 11 O -0.664305 -0.733410 12 O -0.607254 -0.648741 13 O -0.600332 -0.642300 14 O -0.598362 -0.651976 15 O -0.574043 -0.619457 16 O -0.561714 -0.594697 17 O -0.521825 -0.567846 18 O -0.514548 -0.558694 19 O -0.508380 -0.549264 20 O -0.491706 -0.517192 21 O -0.480838 -0.518102 22 O -0.462977 -0.507505 23 O -0.459099 -0.522502 24 O -0.457355 -0.491926 25 O -0.438547 -0.491465 26 O -0.438267 -0.479132 27 O -0.433924 -0.475483 28 O -0.426619 -0.476072 29 O -0.410379 -0.469713 30 O -0.399863 -0.461498 31 O -0.382893 -0.435551 32 O -0.325901 -0.408225 33 O -0.282532 -0.381159 34 V 0.025507 -0.320719 35 V 0.061111 -0.303251 36 V 0.145520 -0.233977 37 V 0.152560 -0.216300 38 V 0.157635 -0.218820 39 V 0.158830 -0.220146 40 V 0.162373 -0.210646 41 V 0.165014 -0.234900 42 V 0.167416 -0.241672 43 V 0.183068 -0.222537 44 V 0.185368 -0.236293 45 V 0.190233 -0.220307 46 V 0.199087 -0.282930 47 V 0.205429 -0.244466 48 V 0.206737 -0.252857 49 V 0.212241 -0.254845 50 V 0.213012 -0.256156 51 V 0.216488 -0.250473 52 V 0.224076 -0.258397 53 V 0.225993 -0.248930 54 V 0.227484 -0.249670 55 V 0.230127 -0.251002 56 V 0.233566 -0.238777 57 V 0.236391 -0.269597 58 V 0.239090 -0.276073 59 V 0.241638 -0.271568 60 V 0.242302 -0.268151 61 V 0.243041 -0.272328 62 V 0.244089 -0.263944 63 V 0.245636 -0.262539 64 V 0.246785 -0.267824 65 V 0.252857 -0.227692 66 V 0.255476 -0.258156 Total kinetic energy from orbitals=-4.359338739477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.076 -1.381 52.524 0.585 -2.224 47.549 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001641976 -0.019444698 0.007261183 2 6 0.006643879 -0.003023858 0.000901215 3 6 0.080907772 0.004366825 0.016535858 4 1 -0.002320196 0.001984977 -0.000191163 5 6 -0.090461325 0.030189264 0.009761797 6 1 0.001318140 0.002119272 -0.000905769 7 6 0.006758664 0.002177493 -0.000628974 8 1 0.000143751 -0.000118841 0.000163579 9 1 0.000033155 0.000106764 -0.000101975 10 6 -0.000152223 0.000090205 -0.000394081 11 1 0.000068155 0.000046095 0.000019424 12 1 -0.000122386 0.000064187 0.000004504 13 6 -0.001538375 -0.000360528 -0.003685459 14 1 -0.000082010 0.000119778 -0.000166593 15 1 0.000000727 0.000020836 -0.000048234 16 6 -0.017002741 -0.005955281 -0.009743143 17 1 -0.002020140 -0.003415927 -0.002193446 18 1 0.003234293 -0.000155810 0.000423728 19 6 -0.000246275 0.002351218 -0.001323145 20 1 0.000006010 -0.000030308 -0.000039023 21 1 0.000194393 0.000123366 0.000000596 22 6 0.000455144 0.000457062 -0.000481763 23 1 -0.000030439 -0.000000705 0.000002076 24 1 0.000067142 0.000032095 0.000023325 25 6 0.001481773 -0.000410158 -0.003588758 26 1 0.000049541 0.000020982 -0.000029627 27 1 0.000084270 0.000138055 -0.000142869 28 6 0.015601421 -0.008099139 -0.009436122 29 1 -0.003302293 0.000303753 0.000162091 30 1 0.001872147 -0.003696976 -0.002159230 ------------------------------------------------------------------- Cartesian Forces: Max 0.090461325 RMS 0.013946218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104435190 RMS 0.014710575 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05432 -0.00001 0.00138 0.00212 0.00267 Eigenvalues --- 0.00284 0.00582 0.00807 0.01358 0.01711 Eigenvalues --- 0.02414 0.02618 0.03039 0.03063 0.03081 Eigenvalues --- 0.03159 0.03206 0.03279 0.03343 0.03428 Eigenvalues --- 0.03468 0.03521 0.04064 0.04210 0.04589 Eigenvalues --- 0.04646 0.05918 0.06080 0.06467 0.06658 Eigenvalues --- 0.06718 0.06850 0.06863 0.06991 0.07370 Eigenvalues --- 0.07434 0.07479 0.07597 0.08320 0.08564 Eigenvalues --- 0.08748 0.09491 0.09580 0.09641 0.10072 Eigenvalues --- 0.10088 0.12766 0.12826 0.14193 0.15723 Eigenvalues --- 0.16396 0.17272 0.17361 0.23316 0.24588 Eigenvalues --- 0.24610 0.24720 0.25167 0.25364 0.25405 Eigenvalues --- 0.25415 0.25439 0.25447 0.25476 0.25483 Eigenvalues --- 0.26158 0.26281 0.26976 0.27200 0.27489 Eigenvalues --- 0.27578 0.31527 0.31694 0.34598 0.34737 Eigenvalues --- 0.34828 0.35033 0.35373 0.39662 0.41982 Eigenvalues --- 0.41993 0.49564 0.50283 0.74810 Eigenvectors required to have negative eigenvalues: A4 A1 A5 A2 D6 1 -0.42373 -0.35807 0.28970 0.24996 -0.20808 D16 D7 D27 D31 D32 1 0.20780 0.15529 0.15066 -0.14996 -0.14847 RFO step: Lambda0=1.061174184D-01 Lambda=-7.37564844D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.11686821 RMS(Int)= 0.00557260 Iteration 2 RMS(Cart)= 0.01413078 RMS(Int)= 0.00285233 Iteration 3 RMS(Cart)= 0.00003615 RMS(Int)= 0.00285222 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00285222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.06828 0.00000 -0.03581 -0.03581 2.50323 R2 2.85860 -0.02366 0.00000 -0.10992 -0.10829 2.75032 R3 2.81042 -0.00723 0.00000 0.02352 0.02471 2.83513 R4 2.86953 -0.04285 0.00000 -0.12653 -0.12507 2.74446 R5 2.81043 -0.00215 0.00000 0.03647 0.03737 2.84780 R6 2.03197 0.00006 0.00000 -0.01436 -0.01436 2.01761 R7 2.75938 0.01860 0.00000 0.00340 0.00520 2.76458 R8 2.03197 -0.00101 0.00000 -0.01505 -0.01505 2.01692 R9 2.75568 0.01889 0.00000 0.00509 0.00672 2.76240 R10 2.09220 -0.00001 0.00000 -0.00546 -0.00546 2.08674 R11 2.09295 0.00015 0.00000 -0.00151 -0.00151 2.09144 R12 2.92221 0.00453 0.00000 0.01169 0.01033 2.93254 R13 2.08676 -0.00002 0.00000 -0.00125 -0.00125 2.08551 R14 2.09118 0.00007 0.00000 -0.00273 -0.00273 2.08846 R15 2.91137 0.00702 0.00000 0.01046 0.00825 2.91961 R16 2.08650 0.00008 0.00000 -0.00481 -0.00481 2.08169 R17 2.09209 0.00004 0.00000 0.00080 0.00080 2.09290 R18 2.92503 0.00702 0.00000 0.01593 0.01513 2.94016 R19 2.09086 0.00261 0.00000 0.00231 0.00231 2.09317 R20 2.10306 0.00209 0.00000 0.01371 0.01371 2.11677 R21 2.09220 -0.00004 0.00000 -0.00580 -0.00580 2.08640 R22 2.09295 0.00002 0.00000 -0.00209 -0.00209 2.09086 R23 2.92223 0.00347 0.00000 0.00844 0.00713 2.92937 R24 2.08677 -0.00002 0.00000 -0.00121 -0.00121 2.08555 R25 2.09119 0.00005 0.00000 -0.00241 -0.00241 2.08877 R26 2.91138 0.00728 0.00000 0.00960 0.00773 2.91911 R27 2.09210 0.00000 0.00000 0.00013 0.00013 2.09223 R28 2.08650 0.00004 0.00000 -0.00467 -0.00467 2.08184 R29 2.92505 0.00668 0.00000 0.01437 0.01377 2.93882 R30 2.10307 0.00214 0.00000 0.01276 0.01276 2.11583 R31 2.09086 0.00275 0.00000 0.00312 0.00312 2.09397 A1 1.80199 -0.08463 0.00000 0.10190 0.09962 1.90161 A2 2.44572 0.05089 0.00000 -0.09332 -0.09330 2.35242 A3 2.01478 0.03446 0.00000 -0.01966 -0.01893 1.99585 A4 1.91288 -0.10444 0.00000 0.08634 0.08453 1.99741 A5 2.33669 0.06704 0.00000 -0.06417 -0.06420 2.27249 A6 2.01587 0.03791 0.00000 -0.03179 -0.03123 1.98464 A7 2.09561 0.00389 0.00000 0.04182 0.02454 2.12015 A8 2.00695 -0.01249 0.00000 -0.00133 -0.01189 1.99506 A9 2.11275 0.00440 0.00000 0.06925 0.05262 2.16537 A10 2.09552 0.00321 0.00000 0.03219 0.01675 2.11228 A11 2.00288 -0.01165 0.00000 0.00287 -0.00724 1.99564 A12 2.11576 0.00452 0.00000 0.06990 0.05536 2.17112 A13 1.93625 0.00167 0.00000 0.00447 0.00390 1.94015 A14 1.92669 0.00692 0.00000 0.00254 0.00274 1.92943 A15 1.90024 -0.01415 0.00000 -0.01609 -0.01564 1.88460 A16 1.85161 -0.00194 0.00000 -0.00046 -0.00038 1.85123 A17 1.92320 0.00638 0.00000 0.01778 0.01745 1.94065 A18 1.92578 0.00171 0.00000 -0.00760 -0.00755 1.91824 A19 1.91480 0.00194 0.00000 0.00043 0.00158 1.91638 A20 1.90818 0.00044 0.00000 0.00577 0.00604 1.91422 A21 1.95814 -0.00403 0.00000 -0.01366 -0.01608 1.94206 A22 1.85739 -0.00065 0.00000 0.00052 0.00014 1.85753 A23 1.91618 -0.00113 0.00000 -0.00219 -0.00201 1.91417 A24 1.90637 0.00362 0.00000 0.00999 0.01124 1.91761 A25 1.91541 -0.00092 0.00000 0.02024 0.02022 1.93563 A26 1.90180 -0.00541 0.00000 -0.01991 -0.02019 1.88162 A27 1.96748 0.01034 0.00000 -0.00295 -0.00269 1.96478 A28 1.85885 0.00156 0.00000 0.00438 0.00458 1.86342 A29 1.91293 -0.00238 0.00000 0.00330 0.00356 1.91649 A30 1.90413 -0.00371 0.00000 -0.00495 -0.00573 1.89840 A31 1.91162 -0.00333 0.00000 -0.03071 -0.02731 1.88431 A32 1.90378 0.00181 0.00000 0.01552 0.01451 1.91828 A33 1.96789 0.00079 0.00000 -0.00567 -0.00696 1.96093 A34 1.92192 0.00317 0.00000 0.02242 0.02238 1.94430 A35 1.90931 -0.00149 0.00000 -0.00283 -0.00505 1.90426 A36 1.84839 -0.00070 0.00000 0.00370 0.00418 1.85258 A37 1.93625 0.00174 0.00000 0.00079 0.00038 1.93663 A38 1.92669 0.00837 0.00000 0.00229 0.00263 1.92933 A39 1.90024 -0.01620 0.00000 -0.00911 -0.00915 1.89109 A40 1.85160 -0.00229 0.00000 -0.00225 -0.00221 1.84939 A41 1.92320 0.00749 0.00000 0.01827 0.01796 1.94116 A42 1.92579 0.00156 0.00000 -0.00966 -0.00934 1.91645 A43 1.91480 0.00321 0.00000 0.00206 0.00313 1.91794 A44 1.90818 0.00025 0.00000 0.00634 0.00640 1.91458 A45 1.95816 -0.00577 0.00000 -0.01696 -0.01890 1.93925 A46 1.85738 -0.00091 0.00000 0.00002 -0.00030 1.85708 A47 1.91618 -0.00133 0.00000 -0.00106 -0.00099 1.91519 A48 1.90636 0.00483 0.00000 0.01061 0.01168 1.91805 A49 1.90180 -0.00509 0.00000 -0.01758 -0.01773 1.88407 A50 1.91541 -0.00143 0.00000 0.02000 0.01984 1.93524 A51 1.96749 0.01062 0.00000 -0.00731 -0.00700 1.96049 A52 1.85884 0.00160 0.00000 0.00398 0.00416 1.86300 A53 1.90413 -0.00444 0.00000 -0.00302 -0.00392 1.90022 A54 1.91293 -0.00180 0.00000 0.00428 0.00466 1.91759 A55 1.91537 -0.00394 0.00000 -0.02976 -0.02683 1.88854 A56 1.96674 0.00058 0.00000 -0.00373 -0.00498 1.96176 A57 1.90101 0.00250 0.00000 0.01455 0.01383 1.91485 A58 1.90931 -0.00106 0.00000 -0.00172 -0.00362 1.90570 A59 1.92193 0.00293 0.00000 0.01979 0.01977 1.94170 A60 1.84839 -0.00072 0.00000 0.00317 0.00356 1.85195 D1 -0.00005 -0.00064 0.00000 -0.00042 -0.00024 -0.00030 D2 2.92436 0.00151 0.00000 -0.05755 -0.05774 2.86662 D3 -2.89687 -0.00190 0.00000 0.05546 0.05565 -2.84121 D4 0.02755 0.00025 0.00000 -0.00167 -0.00185 0.02570 D5 1.65572 -0.00352 0.00000 -0.14315 -0.13857 1.51714 D6 -1.86919 -0.01399 0.00000 0.16765 0.17007 -1.69912 D7 -1.65877 0.00514 0.00000 -0.20009 -0.19852 -1.85729 D8 1.09951 -0.00533 0.00000 0.11071 0.11013 1.20963 D9 -1.72596 -0.00762 0.00000 -0.07019 -0.06850 -1.79446 D10 0.32149 -0.00468 0.00000 -0.06642 -0.06483 0.25666 D11 2.43795 -0.00732 0.00000 -0.08457 -0.08234 2.35561 D12 1.67992 0.00084 0.00000 -0.01867 -0.02026 1.65966 D13 -2.55582 0.00378 0.00000 -0.01491 -0.01659 -2.57241 D14 -0.43936 0.00114 0.00000 -0.03306 -0.03410 -0.47346 D15 -1.65641 0.00493 0.00000 0.12802 0.12369 -1.53272 D16 1.87090 0.01448 0.00000 -0.16715 -0.16842 1.70248 D17 1.65811 -0.00488 0.00000 0.18138 0.17899 1.83710 D18 -1.09776 0.00467 0.00000 -0.11380 -0.11312 -1.21088 D19 1.68835 0.00947 0.00000 0.06734 0.06581 1.75416 D20 -0.35910 0.00601 0.00000 0.06821 0.06667 -0.29242 D21 -2.47556 0.00925 0.00000 0.08458 0.08237 -2.39319 D22 -1.68009 -0.00103 0.00000 0.01818 0.01958 -1.66051 D23 2.55565 -0.00449 0.00000 0.01905 0.02044 2.57609 D24 0.43919 -0.00125 0.00000 0.03542 0.03614 0.47533 D25 -0.55020 0.01127 0.00000 -0.10735 -0.10771 -0.65792 D26 -2.65481 0.00831 0.00000 -0.12560 -0.12707 -2.78188 D27 1.58016 0.00752 0.00000 -0.13685 -0.13748 1.44269 D28 2.20397 0.00051 0.00000 0.20000 0.20283 2.40680 D29 0.09936 -0.00245 0.00000 0.18175 0.18347 0.28284 D30 -1.94885 -0.00324 0.00000 0.17049 0.17306 -1.77578 D31 0.54893 -0.01050 0.00000 0.11275 0.11354 0.66247 D32 -1.58334 -0.00669 0.00000 0.13893 0.14007 -1.44328 D33 2.65412 -0.00776 0.00000 0.12784 0.12968 2.78380 D34 -2.20204 -0.00045 0.00000 -0.17681 -0.17986 -2.38190 D35 1.94887 0.00335 0.00000 -0.15063 -0.15333 1.79554 D36 -0.09684 0.00228 0.00000 -0.16172 -0.16372 -0.26056 D37 -2.70503 -0.00194 0.00000 0.00351 0.00286 -2.70217 D38 1.54742 -0.00252 0.00000 -0.00067 -0.00170 1.54572 D39 -0.57025 -0.00476 0.00000 -0.00829 -0.00941 -0.57966 D40 1.45093 0.00110 0.00000 -0.00285 -0.00273 1.44821 D41 -0.57980 0.00052 0.00000 -0.00703 -0.00729 -0.58709 D42 -2.69747 -0.00172 0.00000 -0.01466 -0.01500 -2.71247 D43 -0.58802 -0.00139 0.00000 -0.00842 -0.00819 -0.59620 D44 -2.61875 -0.00197 0.00000 -0.01260 -0.01275 -2.63150 D45 1.54676 -0.00421 0.00000 -0.02023 -0.02046 1.52631 D46 -3.05731 0.00164 0.00000 0.01091 0.01062 -3.04668 D47 -1.02812 -0.00009 0.00000 0.01616 0.01567 -1.01245 D48 1.08842 -0.00178 0.00000 -0.00597 -0.00699 1.08143 D49 -0.92331 0.00057 0.00000 0.00057 0.00042 -0.92289 D50 1.10587 -0.00116 0.00000 0.00582 0.00547 1.11134 D51 -3.06077 -0.00285 0.00000 -0.01630 -0.01719 -3.07796 D52 1.10717 0.00123 0.00000 0.00569 0.00592 1.11309 D53 3.13635 -0.00050 0.00000 0.01095 0.01097 -3.13586 D54 -1.03029 -0.00219 0.00000 -0.01118 -0.01169 -1.04198 D55 -0.46718 0.00274 0.00000 0.04703 0.04730 -0.41989 D56 1.62636 0.00485 0.00000 0.06081 0.06154 1.68790 D57 -2.63224 0.00495 0.00000 0.07643 0.07656 -2.55568 D58 -2.60603 -0.00148 0.00000 0.02067 0.02046 -2.58558 D59 -0.51249 0.00063 0.00000 0.03444 0.03470 -0.47779 D60 1.51209 0.00073 0.00000 0.05006 0.04972 1.56181 D61 1.64803 0.00010 0.00000 0.01637 0.01623 1.66427 D62 -2.54161 0.00220 0.00000 0.03014 0.03048 -2.51113 D63 -0.51703 0.00231 0.00000 0.04576 0.04550 -0.47153 D64 2.70500 0.00251 0.00000 -0.00338 -0.00272 2.70228 D65 -1.54745 0.00339 0.00000 0.00145 0.00242 -1.54503 D66 0.57022 0.00587 0.00000 0.00808 0.00907 0.57929 D67 -1.45096 -0.00106 0.00000 0.00325 0.00313 -1.44783 D68 0.57977 -0.00018 0.00000 0.00808 0.00827 0.58804 D69 2.69744 0.00230 0.00000 0.01471 0.01492 2.71236 D70 0.58798 0.00158 0.00000 0.00568 0.00553 0.59351 D71 2.61871 0.00246 0.00000 0.01051 0.01067 2.62938 D72 -1.54680 0.00494 0.00000 0.01714 0.01732 -1.52948 D73 1.02816 0.00074 0.00000 -0.01547 -0.01483 1.01333 D74 3.05733 -0.00104 0.00000 -0.00950 -0.00905 3.04829 D75 -1.08839 0.00295 0.00000 0.00544 0.00658 -1.08181 D76 -1.10584 0.00152 0.00000 -0.00576 -0.00542 -1.11126 D77 0.92333 -0.00026 0.00000 0.00021 0.00036 0.92369 D78 3.06079 0.00374 0.00000 0.01515 0.01599 3.07678 D79 -3.13631 0.00060 0.00000 -0.01128 -0.01125 3.13563 D80 -1.10714 -0.00119 0.00000 -0.00531 -0.00547 -1.11260 D81 1.03033 0.00281 0.00000 0.00963 0.01016 1.04048 D82 0.46607 -0.00215 0.00000 -0.04267 -0.04260 0.42346 D83 2.63218 -0.00476 0.00000 -0.06840 -0.06841 2.56377 D84 -1.62642 -0.00458 0.00000 -0.05428 -0.05481 -1.68122 D85 -1.64915 0.00042 0.00000 -0.01345 -0.01313 -1.66228 D86 0.51696 -0.00220 0.00000 -0.03918 -0.03894 0.47802 D87 2.54155 -0.00201 0.00000 -0.02506 -0.02533 2.51621 D88 2.60492 0.00204 0.00000 -0.01892 -0.01852 2.58640 D89 -1.51215 -0.00058 0.00000 -0.04465 -0.04433 -1.55648 D90 0.51244 -0.00040 0.00000 -0.03053 -0.03072 0.48172 Item Value Threshold Converged? Maximum Force 0.104435 0.000450 NO RMS Force 0.014711 0.000300 NO Maximum Displacement 0.463051 0.001800 NO RMS Displacement 0.125886 0.001200 NO Predicted change in Energy= 2.726149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673550 0.574006 0.768059 2 6 0 0.643982 0.443073 0.808877 3 6 0 -1.286254 -0.683326 1.170443 4 1 0 -1.475965 -0.907670 2.196896 5 6 0 1.104818 -0.868777 1.228258 6 1 0 1.247068 -1.097652 2.260988 7 6 0 -1.619648 1.546016 0.127005 8 1 0 -2.016658 2.262991 0.867081 9 1 0 -1.095558 2.152323 -0.636279 10 6 0 -2.763390 0.734178 -0.537045 11 1 0 -3.204603 1.317293 -1.363634 12 1 0 -3.574300 0.566596 0.194889 13 6 0 -2.250826 -0.621404 -1.072470 14 1 0 -3.042676 -1.149855 -1.626726 15 1 0 -1.438150 -0.414443 -1.795870 16 6 0 -1.695529 -1.537736 0.055672 17 1 0 -2.457934 -2.264778 0.397806 18 1 0 -0.846056 -2.144865 -0.349938 19 6 0 1.725983 1.301205 0.205634 20 1 0 2.169529 1.969128 0.964665 21 1 0 1.306167 1.963803 -0.574698 22 6 0 2.797344 0.369784 -0.416955 23 1 0 3.333804 0.900334 -1.222385 24 1 0 3.554985 0.111676 0.345354 25 6 0 2.156106 -0.918652 -0.978133 26 1 0 1.400521 -0.623487 -1.731641 27 1 0 2.904604 -1.533272 -1.503156 28 6 0 1.460813 -1.762584 0.127695 29 1 0 0.568007 -2.277845 -0.309362 30 1 0 2.127953 -2.565560 0.499179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324651 0.000000 3 C 1.455405 2.263916 0.000000 4 H 2.209256 2.871459 1.067674 0.000000 5 C 2.335807 1.452308 2.398950 2.756848 0.000000 6 H 2.951618 2.201402 2.789028 2.730404 1.067310 7 C 1.500285 2.608727 2.483924 3.213358 3.803511 8 H 2.160189 3.224050 3.050623 3.480495 4.436443 9 H 2.154377 2.834786 3.367716 4.187499 4.176744 10 C 2.469086 3.675110 2.665851 3.439123 4.544094 11 H 3.391581 4.505072 3.755540 4.540488 5.483422 12 H 2.956845 4.264522 2.783732 3.253383 5.002228 13 C 2.702657 3.612824 2.442313 3.372108 4.076137 14 H 3.784105 4.696917 3.335689 4.139242 5.042979 15 H 2.852258 3.443155 2.982345 4.023293 3.977242 16 C 2.451814 3.156618 1.462954 2.242773 3.108763 17 H 3.373397 4.138033 2.114425 2.458197 3.915568 18 H 2.944815 3.203200 2.154398 2.900655 2.815140 19 C 2.569610 1.506990 3.734005 4.369980 2.477989 20 H 3.173029 2.163425 4.361226 4.804580 3.042498 21 H 2.766552 2.159951 4.095541 4.864910 3.363732 22 C 3.673291 2.478911 4.506068 5.169649 2.665596 23 H 4.486339 3.401508 5.438616 6.172053 3.755500 24 H 4.274685 2.966246 4.974977 5.456897 2.782827 25 C 3.644745 2.708177 4.064678 4.824197 2.444557 26 H 3.461829 2.857295 3.955305 4.877329 2.984730 27 H 4.733099 3.789703 5.043197 5.768115 3.337875 28 C 3.228811 2.448702 3.130255 3.692849 1.461801 29 H 3.291710 2.942724 2.858426 3.512339 2.153582 30 H 4.216348 3.368969 3.956035 4.314981 2.111264 6 7 8 9 10 6 H 0.000000 7 C 4.445326 0.000000 8 H 4.887618 1.104256 0.000000 9 H 4.944127 1.106743 1.766568 0.000000 10 C 5.221912 1.551834 2.206002 2.191494 0.000000 11 H 6.227939 2.187785 2.698452 2.382098 1.103604 12 H 5.503097 2.187358 2.399134 3.057700 1.105164 13 C 4.855309 2.556333 3.483737 3.036193 1.544993 14 H 5.789555 3.516859 4.349632 3.959372 2.194307 15 H 4.912766 2.752052 3.820292 2.837306 2.158757 16 C 3.703508 3.085510 3.899619 3.802011 2.579386 17 H 4.308210 3.911292 4.573361 4.736684 3.156103 18 H 3.506388 3.801121 4.720237 4.313938 3.464111 19 C 3.195052 3.355498 3.920448 3.065015 4.585582 20 H 3.454928 3.903660 4.197623 3.641068 5.302257 21 H 4.173381 3.037652 3.634475 2.409900 4.251434 22 C 3.424632 4.603176 5.329877 4.287217 5.573954 23 H 4.525517 5.174403 5.903401 4.640069 6.137839 24 H 3.233977 5.374183 5.995295 5.172562 6.409992 25 C 3.369021 4.642439 5.562340 4.485652 5.208440 26 H 4.023614 4.157251 5.173222 3.890418 4.539655 27 H 4.135937 5.710368 6.651952 5.507847 6.180684 28 C 2.244718 4.520628 5.370730 4.737635 4.951726 29 H 2.908724 4.426982 5.355717 4.743492 4.496925 30 H 2.456559 5.575669 6.374014 5.825694 5.990598 11 12 13 14 15 11 H 0.000000 12 H 1.768959 0.000000 13 C 2.180141 2.183833 0.000000 14 H 2.486414 2.558732 1.101583 0.000000 15 H 2.511194 3.080373 1.107512 1.773117 0.000000 16 C 3.527453 2.824424 1.555867 2.189913 2.180881 17 H 4.060963 3.050267 2.214787 2.384052 3.045638 18 H 4.310088 3.884864 2.194622 2.728620 2.331449 19 C 5.174316 5.350960 4.598368 5.666158 4.118398 20 H 5.892976 5.962485 5.513649 6.603820 5.130040 21 H 4.624656 5.134531 4.425300 5.451061 3.831265 22 C 6.149581 6.403978 5.186153 6.154566 4.522812 23 H 6.553211 7.059883 5.790186 6.710161 4.982877 24 H 7.075746 7.145369 6.021219 7.000692 5.458300 25 C 5.821105 6.034857 4.417954 5.244184 3.720430 26 H 5.010911 5.465955 3.710371 4.475497 2.847083 27 H 6.742967 7.019188 5.253138 5.960908 4.494104 28 C 5.785828 5.548149 4.064351 4.871841 3.731162 29 H 5.316869 5.050131 3.357373 4.005601 3.115548 30 H 6.854399 6.512963 5.042176 5.767070 4.755171 16 17 18 19 20 16 C 0.000000 17 H 1.107658 0.000000 18 H 1.120148 1.780913 0.000000 19 C 4.448463 5.500757 4.335833 0.000000 20 H 5.297456 6.297674 5.267530 1.104076 0.000000 21 H 4.654924 5.744137 4.643677 1.106435 1.764953 22 C 4.903868 5.934871 4.427450 1.550153 2.204751 23 H 5.733394 6.796115 5.244581 2.187469 2.698341 24 H 5.511114 6.465716 4.994454 2.186264 2.398576 25 C 4.035730 4.999463 3.303212 2.552269 3.480506 26 H 3.689969 4.702771 3.044799 2.750164 3.818782 27 H 4.857077 5.736338 3.971324 3.513314 4.347101 28 C 3.165160 3.960017 2.386612 3.076230 3.889534 29 H 2.409276 3.107503 1.420882 3.796805 4.714319 30 H 3.983986 4.596858 3.121333 3.898669 4.558706 21 22 23 24 25 21 H 0.000000 22 C 2.188466 0.000000 23 H 2.379448 1.103626 0.000000 24 H 3.055168 1.105330 1.768815 0.000000 25 C 3.032112 1.544725 2.180674 2.184046 0.000000 26 H 2.835752 2.160116 2.513753 3.081572 1.107161 27 H 3.955574 2.193846 2.487063 2.558484 1.101660 28 C 3.795159 2.574870 3.524478 2.818827 1.555157 29 H 4.313567 3.462869 4.310924 3.880786 2.194703 30 H 4.726909 3.147003 4.053428 3.037708 2.212589 26 27 28 29 30 26 H 0.000000 27 H 1.772619 0.000000 28 C 2.181355 2.190158 0.000000 29 H 2.335136 2.727494 1.119649 0.000000 30 H 3.045877 2.382887 1.108083 1.780435 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 -0.676696 0.675438 0.707504 2 6 0 0.647559 0.645130 0.718850 3 6 0 -1.182905 -0.615382 1.149928 4 1 0 -1.331630 -0.830835 2.185007 5 6 0 1.216040 -0.618736 1.153213 6 1 0 1.398719 -0.813542 2.186572 7 6 0 -1.708173 1.559071 0.070240 8 1 0 -2.141496 2.260126 0.805178 9 1 0 -1.249113 2.186283 -0.717636 10 6 0 -2.801829 0.648957 -0.549275 11 1 0 -3.304720 1.178890 -1.376447 12 1 0 -3.580813 0.436805 0.205419 13 6 0 -2.200197 -0.675537 -1.069619 14 1 0 -2.962073 -1.274202 -1.593671 15 1 0 -1.422246 -0.423807 -1.816618 16 6 0 -1.551432 -1.522447 0.062887 17 1 0 -2.248481 -2.297221 0.438059 18 1 0 -0.667790 -2.072554 -0.350984 19 6 0 1.647310 1.568959 0.072275 20 1 0 2.056054 2.284897 0.806675 21 1 0 1.160771 2.180756 -0.710784 22 6 0 2.771811 0.707532 -0.557340 23 1 0 3.247992 1.259231 -1.386117 24 1 0 3.564009 0.524048 0.191333 25 6 0 2.217588 -0.637570 -1.076676 26 1 0 1.424828 -0.416796 -1.817349 27 1 0 2.998422 -1.205375 -1.607290 28 6 0 1.613691 -1.507073 0.062528 29 1 0 0.752844 -2.097631 -0.342190 30 1 0 2.348123 -2.249132 0.433748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6316825 0.7428705 0.6519675 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 421.8336187238 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005957 0.000337 0.000984 Ang= -0.69 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) = 0.109347500191 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 1.0025 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 -0.021024082 0.021218543 -0.007604796 2 6 0.030719285 0.033794423 -0.014517331 3 6 0.059503573 -0.029397580 0.020973901 4 1 -0.007342962 0.000139496 0.001649092 5 6 -0.069662485 -0.015911350 0.018706153 6 1 0.006502598 -0.001201669 0.001496768 7 6 0.003578238 -0.000005119 -0.000883732 8 1 -0.000949995 -0.000664755 0.000247869 9 1 0.000378888 0.000114078 0.000298630 10 6 0.001781584 0.000022233 -0.000545772 11 1 0.000008733 0.000168441 0.000102770 12 1 0.000255437 -0.000383020 0.000180788 13 6 0.000409028 -0.001510590 -0.001411962 14 1 -0.000928867 0.000804759 0.000482288 15 1 -0.000095431 -0.001193845 -0.000825306 16 6 -0.025718422 0.003568962 -0.004550092 17 1 -0.000572975 -0.001447566 -0.003529347 18 1 0.003146174 -0.002292161 -0.000563824 19 6 -0.001266388 0.000483734 -0.000605671 20 1 0.000942787 -0.000818935 0.000238502 21 1 -0.000454645 0.000101135 0.000366352 22 6 -0.001718071 0.000143206 -0.000659137 23 1 -0.000039706 0.000167635 0.000107951 24 1 -0.000355426 -0.000427563 0.000130264 25 6 -0.000256961 -0.001368643 -0.001363336 26 1 -0.000012399 -0.001073204 -0.000796370 27 1 0.000914364 0.000655507 0.000520976 28 6 0.025381082 -0.000461395 -0.003403697 29 1 -0.003627458 -0.001649414 -0.000761016 30 1 0.000504502 -0.001575345 -0.003480917 ------------------------------------------------------------------- Cartesian Forces: Max 0.069662485 RMS 0.012954980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057531719 RMS 0.007976435 Search for a saddle point. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06357 0.00000 0.00140 0.00212 0.00269 Eigenvalues --- 0.00284 0.00719 0.00807 0.01418 0.01706 Eigenvalues --- 0.02315 0.02616 0.03009 0.03061 0.03072 Eigenvalues --- 0.03158 0.03191 0.03277 0.03344 0.03424 Eigenvalues --- 0.03481 0.03516 0.04076 0.04208 0.04586 Eigenvalues --- 0.04644 0.05913 0.06053 0.06654 0.06672 Eigenvalues --- 0.06713 0.06849 0.06861 0.06969 0.07364 Eigenvalues --- 0.07433 0.07471 0.07594 0.08127 0.08362 Eigenvalues --- 0.08673 0.09345 0.09544 0.09589 0.10010 Eigenvalues --- 0.10279 0.12771 0.12823 0.14175 0.15734 Eigenvalues --- 0.16374 0.17281 0.17372 0.23315 0.24587 Eigenvalues --- 0.24620 0.24718 0.25175 0.25363 0.25405 Eigenvalues --- 0.25415 0.25439 0.25447 0.25476 0.25483 Eigenvalues --- 0.26157 0.26280 0.27030 0.27197 0.27490 Eigenvalues --- 0.27575 0.31539 0.31692 0.34663 0.34732 Eigenvalues --- 0.34818 0.35069 0.36157 0.39644 0.41981 Eigenvalues --- 0.42063 0.49712 0.50333 0.75335 Eigenvectors required to have negative eigenvalues: A4 A1 A5 A2 D6 1 -0.42266 -0.36271 0.28264 0.24833 -0.19474 D16 D7 D28 D29 D30 1 0.19383 0.16650 -0.16069 -0.15747 -0.15209 RFO step: Lambda0=6.750456176D-02 Lambda=-3.11530987D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12047270 RMS(Int)= 0.02040480 Iteration 2 RMS(Cart)= 0.01836771 RMS(Int)= 0.00391807 Iteration 3 RMS(Cart)= 0.00063821 RMS(Int)= 0.00387059 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00387059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50323 -0.01356 0.00000 0.00230 0.00230 2.50553 R2 2.75032 0.01317 0.00000 -0.02038 -0.01810 2.73221 R3 2.83513 -0.00502 0.00000 0.02301 0.02427 2.85940 R4 2.74446 0.00529 0.00000 -0.00631 -0.00441 2.74006 R5 2.84780 -0.00407 0.00000 0.02575 0.02679 2.87459 R6 2.01761 0.00286 0.00000 -0.00591 -0.00591 2.01170 R7 2.76458 0.01321 0.00000 -0.00908 -0.00670 2.75788 R8 2.01692 0.00257 0.00000 -0.00678 -0.00678 2.01015 R9 2.76240 0.01293 0.00000 -0.00786 -0.00595 2.75645 R10 2.08674 0.00008 0.00000 -0.00063 -0.00063 2.08612 R11 2.09144 0.00004 0.00000 -0.00185 -0.00185 2.08959 R12 2.93254 0.00263 0.00000 -0.00337 -0.00540 2.92714 R13 2.08551 0.00001 0.00000 -0.00060 -0.00060 2.08491 R14 2.08846 -0.00001 0.00000 0.00307 0.00307 2.09153 R15 2.91961 0.00263 0.00000 -0.00370 -0.00637 2.91324 R16 2.08169 0.00004 0.00000 -0.00353 -0.00353 2.07816 R17 2.09290 0.00025 0.00000 0.00101 0.00101 2.09391 R18 2.94016 0.00279 0.00000 0.00853 0.00764 2.94780 R19 2.09317 0.00025 0.00000 -0.00286 -0.00286 2.09031 R20 2.11677 0.00383 0.00000 0.01337 0.01337 2.13015 R21 2.08640 0.00005 0.00000 -0.00075 -0.00075 2.08565 R22 2.09086 -0.00003 0.00000 -0.00187 -0.00187 2.08899 R23 2.92937 0.00282 0.00000 -0.00319 -0.00485 2.92451 R24 2.08555 -0.00002 0.00000 -0.00068 -0.00068 2.08487 R25 2.08877 -0.00005 0.00000 0.00306 0.00306 2.09183 R26 2.91911 0.00325 0.00000 -0.00343 -0.00560 2.91351 R27 2.09223 0.00026 0.00000 0.00051 0.00051 2.09274 R28 2.08184 0.00001 0.00000 -0.00353 -0.00353 2.07831 R29 2.93882 0.00306 0.00000 0.00884 0.00806 2.94688 R30 2.11583 0.00395 0.00000 0.01234 0.01234 2.12817 R31 2.09397 0.00028 0.00000 -0.00234 -0.00234 2.09164 A1 1.90161 -0.04362 0.00000 0.15615 0.15390 2.05551 A2 2.35242 0.02926 0.00000 -0.12008 -0.12109 2.23133 A3 1.99585 0.01516 0.00000 -0.04098 -0.03713 1.95871 A4 1.99741 -0.05753 0.00000 0.12788 0.12621 2.12362 A5 2.27249 0.03999 0.00000 -0.07639 -0.07736 2.19513 A6 1.98464 0.01823 0.00000 -0.05321 -0.05010 1.93453 A7 2.12015 0.00498 0.00000 -0.00734 -0.03138 2.08876 A8 1.99506 -0.00526 0.00000 0.00893 -0.00297 1.99209 A9 2.16537 -0.00074 0.00000 0.02402 -0.00217 2.16320 A10 2.11228 0.00532 0.00000 -0.00608 -0.02599 2.08629 A11 1.99564 -0.00523 0.00000 0.01009 -0.00002 1.99562 A12 2.17112 -0.00135 0.00000 0.02536 0.00385 2.17497 A13 1.94015 0.00136 0.00000 -0.00060 -0.00155 1.93860 A14 1.92943 0.00171 0.00000 -0.00912 -0.00895 1.92048 A15 1.88460 -0.00496 0.00000 0.01083 0.01196 1.89656 A16 1.85123 -0.00043 0.00000 0.00293 0.00313 1.85436 A17 1.94065 0.00032 0.00000 -0.01660 -0.01624 1.92441 A18 1.91824 0.00221 0.00000 0.01227 0.01133 1.92957 A19 1.91638 -0.00104 0.00000 0.00161 0.00279 1.91917 A20 1.91422 -0.00096 0.00000 -0.01218 -0.01090 1.90333 A21 1.94206 0.00322 0.00000 0.01601 0.01176 1.95382 A22 1.85753 0.00062 0.00000 0.00188 0.00124 1.85877 A23 1.91417 -0.00112 0.00000 0.00413 0.00473 1.91890 A24 1.91761 -0.00086 0.00000 -0.01218 -0.01029 1.90731 A25 1.93563 -0.00109 0.00000 0.00500 0.00528 1.94091 A26 1.88162 -0.00232 0.00000 0.00007 -0.00083 1.88079 A27 1.96478 0.00555 0.00000 -0.01170 -0.01092 1.95386 A28 1.86342 0.00078 0.00000 0.00470 0.00487 1.86829 A29 1.91649 -0.00142 0.00000 0.01169 0.01143 1.92792 A30 1.89840 -0.00178 0.00000 -0.00950 -0.00978 1.88862 A31 1.88431 0.00065 0.00000 0.00054 0.00613 1.89044 A32 1.91828 0.00073 0.00000 0.02995 0.02719 1.94547 A33 1.96093 0.00062 0.00000 -0.01253 -0.01387 1.94707 A34 1.94430 0.00122 0.00000 0.01649 0.01473 1.95903 A35 1.90426 -0.00287 0.00000 -0.02700 -0.02917 1.87509 A36 1.85258 -0.00035 0.00000 -0.00758 -0.00650 1.84607 A37 1.93663 0.00166 0.00000 -0.00248 -0.00325 1.93338 A38 1.92933 0.00262 0.00000 -0.00881 -0.00868 1.92065 A39 1.89109 -0.00691 0.00000 0.01375 0.01461 1.90570 A40 1.84939 -0.00068 0.00000 0.00115 0.00129 1.85068 A41 1.94116 0.00130 0.00000 -0.01546 -0.01510 1.92607 A42 1.91645 0.00232 0.00000 0.01141 0.01061 1.92706 A43 1.91794 -0.00062 0.00000 0.00033 0.00131 1.91925 A44 1.91458 -0.00085 0.00000 -0.01101 -0.00996 1.90461 A45 1.93925 0.00239 0.00000 0.01610 0.01255 1.95180 A46 1.85708 0.00051 0.00000 0.00209 0.00155 1.85864 A47 1.91519 -0.00125 0.00000 0.00515 0.00563 1.92082 A48 1.91805 -0.00028 0.00000 -0.01339 -0.01178 1.90626 A49 1.88407 -0.00280 0.00000 -0.00015 -0.00087 1.88321 A50 1.93524 -0.00117 0.00000 0.00555 0.00581 1.94106 A51 1.96049 0.00644 0.00000 -0.01337 -0.01283 1.94765 A52 1.86300 0.00093 0.00000 0.00501 0.00512 1.86813 A53 1.90022 -0.00216 0.00000 -0.00725 -0.00750 1.89272 A54 1.91759 -0.00158 0.00000 0.01064 0.01050 1.92810 A55 1.88854 -0.00032 0.00000 -0.00277 0.00165 1.89019 A56 1.96176 0.00083 0.00000 -0.00590 -0.00702 1.95474 A57 1.91485 0.00101 0.00000 0.02740 0.02524 1.94009 A58 1.90570 -0.00267 0.00000 -0.02531 -0.02702 1.87867 A59 1.94170 0.00157 0.00000 0.01611 0.01478 1.95648 A60 1.85195 -0.00039 0.00000 -0.00934 -0.00851 1.84344 D1 -0.00030 -0.00045 0.00000 -0.00241 -0.00280 -0.00310 D2 2.86662 0.00292 0.00000 -0.01311 -0.01277 2.85384 D3 -2.84121 -0.00299 0.00000 0.01273 0.01239 -2.82882 D4 0.02570 0.00038 0.00000 0.00203 0.00242 0.02812 D5 1.51714 -0.00389 0.00000 -0.29175 -0.28713 1.23002 D6 -1.69912 -0.01868 0.00000 0.07420 0.07276 -1.62636 D7 -1.85729 0.00331 0.00000 -0.32720 -0.32248 -2.17978 D8 1.20963 -0.01148 0.00000 0.03875 0.03740 1.24704 D9 -1.79446 -0.00329 0.00000 -0.02073 -0.01937 -1.81383 D10 0.25666 -0.00189 0.00000 -0.02322 -0.02207 0.23458 D11 2.35561 -0.00126 0.00000 -0.00690 -0.00610 2.34951 D12 1.65966 0.00112 0.00000 -0.02827 -0.03043 1.62923 D13 -2.57241 0.00252 0.00000 -0.03076 -0.03313 -2.60554 D14 -0.47346 0.00315 0.00000 -0.01444 -0.01716 -0.49062 D15 -1.53272 0.00512 0.00000 0.26539 0.26171 -1.27101 D16 1.70248 0.01939 0.00000 -0.06646 -0.06507 1.63740 D17 1.83710 -0.00365 0.00000 0.28378 0.27975 2.11685 D18 -1.21088 0.01062 0.00000 -0.04808 -0.04703 -1.25791 D19 1.75416 0.00483 0.00000 0.01938 0.01861 1.77277 D20 -0.29242 0.00300 0.00000 0.02500 0.02436 -0.26806 D21 -2.39319 0.00291 0.00000 0.00768 0.00739 -2.38580 D22 -1.66051 -0.00139 0.00000 0.03157 0.03310 -1.62741 D23 2.57609 -0.00321 0.00000 0.03719 0.03885 2.61494 D24 0.47533 -0.00331 0.00000 0.01987 0.02187 0.49720 D25 -0.65792 0.01281 0.00000 -0.06175 -0.06162 -0.71953 D26 -2.78188 0.01047 0.00000 -0.10038 -0.10120 -2.88307 D27 1.44269 0.01004 0.00000 -0.10272 -0.10200 1.34069 D28 2.40680 -0.00215 0.00000 0.31348 0.31437 2.72117 D29 0.28284 -0.00449 0.00000 0.27485 0.27479 0.55763 D30 -1.77578 -0.00491 0.00000 0.27251 0.27399 -1.50179 D31 0.66247 -0.01259 0.00000 0.06784 0.06810 0.73057 D32 -1.44328 -0.00957 0.00000 0.10503 0.10484 -1.33843 D33 2.78380 -0.01026 0.00000 0.10241 0.10337 2.88718 D34 -2.38190 0.00183 0.00000 -0.27487 -0.27591 -2.65781 D35 1.79554 0.00485 0.00000 -0.23768 -0.23917 1.55638 D36 -0.26056 0.00416 0.00000 -0.24030 -0.24064 -0.50120 D37 -2.70217 -0.00105 0.00000 -0.00311 -0.00330 -2.70547 D38 1.54572 -0.00064 0.00000 0.00077 -0.00009 1.54563 D39 -0.57966 -0.00104 0.00000 0.01380 0.01258 -0.56708 D40 1.44821 0.00034 0.00000 0.00088 0.00099 1.44920 D41 -0.58709 0.00075 0.00000 0.00475 0.00421 -0.58288 D42 -2.71247 0.00036 0.00000 0.01779 0.01688 -2.69559 D43 -0.59620 -0.00069 0.00000 -0.00030 0.00006 -0.59614 D44 -2.63150 -0.00028 0.00000 0.00357 0.00328 -2.62822 D45 1.52631 -0.00068 0.00000 0.01661 0.01595 1.54225 D46 -3.04668 0.00091 0.00000 -0.02411 -0.02370 -3.07038 D47 -1.01245 -0.00012 0.00000 -0.01566 -0.01540 -1.02785 D48 1.08143 -0.00049 0.00000 -0.03457 -0.03456 1.04687 D49 -0.92289 0.00097 0.00000 -0.00870 -0.00895 -0.93184 D50 1.11134 -0.00006 0.00000 -0.00025 -0.00065 1.11069 D51 -3.07796 -0.00043 0.00000 -0.01916 -0.01981 -3.09777 D52 1.11309 0.00056 0.00000 -0.01109 -0.01069 1.10240 D53 -3.13586 -0.00046 0.00000 -0.00264 -0.00239 -3.13825 D54 -1.04198 -0.00083 0.00000 -0.02155 -0.02156 -1.06354 D55 -0.41989 0.00141 0.00000 0.04236 0.04344 -0.37645 D56 1.68790 0.00347 0.00000 0.08978 0.09104 1.77894 D57 -2.55568 0.00199 0.00000 0.07358 0.07366 -2.48202 D58 -2.58558 -0.00010 0.00000 0.03553 0.03594 -2.54963 D59 -0.47779 0.00196 0.00000 0.08296 0.08355 -0.39424 D60 1.56181 0.00048 0.00000 0.06676 0.06617 1.62799 D61 1.66427 0.00078 0.00000 0.02878 0.02936 1.69363 D62 -2.51113 0.00284 0.00000 0.07621 0.07697 -2.43416 D63 -0.47153 0.00136 0.00000 0.06001 0.05959 -0.41194 D64 2.70228 0.00126 0.00000 0.00083 0.00102 2.70330 D65 -1.54503 0.00102 0.00000 -0.00288 -0.00214 -1.54717 D66 0.57929 0.00167 0.00000 -0.01655 -0.01549 0.56379 D67 -1.44783 -0.00046 0.00000 -0.00293 -0.00303 -1.45086 D68 0.58804 -0.00070 0.00000 -0.00664 -0.00618 0.58186 D69 2.71236 -0.00005 0.00000 -0.02031 -0.01954 2.69282 D70 0.59351 0.00092 0.00000 -0.00375 -0.00406 0.58946 D71 2.62938 0.00069 0.00000 -0.00747 -0.00722 2.62217 D72 -1.52948 0.00134 0.00000 -0.02113 -0.02057 -1.55005 D73 1.01333 0.00020 0.00000 0.01196 0.01178 1.02511 D74 3.04829 -0.00096 0.00000 0.02098 0.02069 3.06898 D75 -1.08181 0.00080 0.00000 0.02924 0.02929 -1.05251 D76 -1.11126 0.00026 0.00000 -0.00256 -0.00224 -1.11351 D77 0.92369 -0.00091 0.00000 0.00645 0.00667 0.93036 D78 3.07678 0.00085 0.00000 0.01472 0.01528 3.09206 D79 3.13563 0.00053 0.00000 -0.00030 -0.00051 3.13512 D80 -1.11260 -0.00064 0.00000 0.00872 0.00840 -1.10420 D81 1.04048 0.00112 0.00000 0.01698 0.01701 1.05749 D82 0.42346 -0.00165 0.00000 -0.03940 -0.04029 0.38318 D83 2.56377 -0.00247 0.00000 -0.06386 -0.06392 2.49985 D84 -1.68122 -0.00365 0.00000 -0.08130 -0.08231 -1.76353 D85 -1.66228 -0.00075 0.00000 -0.02603 -0.02650 -1.68878 D86 0.47802 -0.00157 0.00000 -0.05049 -0.05013 0.42789 D87 2.51621 -0.00275 0.00000 -0.06793 -0.06852 2.44769 D88 2.58640 0.00025 0.00000 -0.03388 -0.03423 2.55217 D89 -1.55648 -0.00056 0.00000 -0.05835 -0.05787 -1.61434 D90 0.48172 -0.00175 0.00000 -0.07579 -0.07625 0.40546 Item Value Threshold Converged? Maximum Force 0.057532 0.000450 NO RMS Force 0.007976 0.000300 NO Maximum Displacement 0.407773 0.001800 NO RMS Displacement 0.120250 0.001200 NO Predicted change in Energy= 2.801442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688468 0.461638 0.848851 2 6 0 0.631964 0.345482 0.878851 3 6 0 -1.474952 -0.692428 1.222996 4 1 0 -1.497737 -1.007660 2.239543 5 6 0 1.278759 -0.890193 1.275324 6 1 0 1.272919 -1.180201 2.298735 7 6 0 -1.512357 1.506684 0.128678 8 1 0 -1.903238 2.259855 0.834791 9 1 0 -0.879774 2.057236 -0.592046 10 6 0 -2.680630 0.799593 -0.602411 11 1 0 -3.014235 1.410668 -1.458296 12 1 0 -3.544380 0.723994 0.085487 13 6 0 -2.288862 -0.611306 -1.084570 14 1 0 -3.101304 -1.073570 -1.663903 15 1 0 -1.422124 -0.506774 -1.766926 16 6 0 -1.868584 -1.536201 0.099176 17 1 0 -2.671117 -2.241968 0.384470 18 1 0 -1.011801 -2.175086 -0.259133 19 6 0 1.622604 1.282916 0.205200 20 1 0 2.065474 1.977780 0.939459 21 1 0 1.101620 1.914653 -0.537424 22 6 0 2.729672 0.446154 -0.479817 23 1 0 3.174163 1.018533 -1.311689 24 1 0 3.545301 0.260867 0.245270 25 6 0 2.191994 -0.903910 -0.994857 26 1 0 1.374563 -0.693564 -1.711767 27 1 0 2.967468 -1.457789 -1.543858 28 6 0 1.618820 -1.773704 0.165627 29 1 0 0.717034 -2.319763 -0.230460 30 1 0 2.327795 -2.561438 0.484907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325871 0.000000 3 C 1.445825 2.373771 0.000000 4 H 2.178939 2.866723 1.064546 0.000000 5 C 2.424729 1.449975 2.761300 2.941504 0.000000 6 H 2.940210 2.180505 2.990975 2.776654 1.063724 7 C 1.513131 2.551326 2.456629 3.282970 3.853589 8 H 2.170126 3.177108 3.008339 3.579722 4.499108 9 H 2.158406 2.716430 3.348024 4.218217 4.102886 10 C 2.487787 3.656997 2.647999 3.569608 4.696597 11 H 3.410686 4.460005 3.739215 4.671412 5.585377 12 H 2.967792 4.267850 2.753672 3.439089 5.223407 13 C 2.729576 3.647147 2.448242 3.439869 4.286583 14 H 3.806911 4.734616 3.335337 4.220505 5.278033 15 H 2.884158 3.456263 2.996147 4.038366 4.086204 16 C 2.438452 3.225114 1.459408 2.235633 3.421465 17 H 3.384676 4.224885 2.129557 2.518260 4.268775 18 H 2.878278 3.217177 2.146973 2.800429 3.041738 19 C 2.535713 1.521169 3.812184 4.372850 2.446589 20 H 3.145010 2.173251 4.443536 4.826959 2.992824 21 H 2.690247 2.165343 4.066285 4.796678 3.344338 22 C 3.667327 2.501299 4.677051 5.232541 2.640359 23 H 4.460716 3.422607 5.564736 6.208329 3.732081 24 H 4.281287 2.982636 5.202659 5.569427 2.742839 25 C 3.682532 2.739608 4.290698 4.907771 2.447020 26 H 3.485305 2.888316 4.090547 4.895060 2.995089 27 H 4.772329 3.817837 5.289268 5.869820 3.334920 28 C 3.284376 2.444079 3.443634 3.821109 1.458650 29 H 3.297960 2.888137 3.092824 3.567597 2.150951 30 H 4.285940 3.388394 4.301030 4.486387 2.125628 6 7 8 9 10 6 H 0.000000 7 C 4.436920 0.000000 8 H 4.905617 1.103925 0.000000 9 H 4.844760 1.105762 1.767596 0.000000 10 C 5.288363 1.548977 2.191404 2.196555 0.000000 11 H 6.261595 2.187085 2.685829 2.392564 1.103288 12 H 5.633009 2.177977 2.369318 3.055602 1.106790 13 C 4.945369 2.561408 3.475085 3.057650 1.541621 14 H 5.903193 3.520768 4.334807 3.985726 2.193734 15 H 4.924059 2.766852 3.828138 2.872044 2.155581 16 C 3.851472 3.063808 3.866829 3.790557 2.570521 17 H 4.510785 3.931990 4.588990 4.758744 3.197674 18 H 3.571054 3.735824 4.654033 4.247447 3.428052 19 C 3.251478 3.143868 3.712459 2.738078 4.404958 20 H 3.528260 3.698671 3.980100 3.320588 5.127473 21 H 4.201341 2.728188 3.321342 1.987269 3.943729 22 C 3.533768 4.414726 5.146024 3.954274 5.423220 23 H 4.635118 4.927110 5.650509 4.246316 5.901661 24 H 3.384836 5.210140 5.833529 4.848642 6.306426 25 C 3.430566 4.560209 5.488892 4.285604 5.176716 26 H 4.041197 4.069721 5.094273 3.728634 4.461477 27 H 4.208809 5.626216 6.572870 5.297416 6.154925 28 C 2.240992 4.535039 5.396505 4.636069 5.069221 29 H 2.829212 4.443069 5.382702 4.673185 4.627402 30 H 2.512082 5.605647 6.424089 5.725423 6.128875 11 12 13 14 15 11 H 0.000000 12 H 1.770830 0.000000 13 C 2.180417 2.174485 0.000000 14 H 2.494252 2.547139 1.099716 0.000000 15 H 2.511306 3.074117 1.108048 1.775251 0.000000 16 C 3.524524 2.813709 1.559909 2.200471 2.177472 17 H 4.105516 3.106269 2.227836 2.397091 3.033049 18 H 4.278477 3.864891 2.181201 2.748224 2.285841 19 C 4.927861 5.198504 4.533337 5.600167 4.045077 20 H 5.645731 5.811342 5.455299 6.540934 5.065656 21 H 4.247620 4.836425 4.263239 5.278541 3.707327 22 C 5.905945 6.305592 5.164265 6.141001 4.449959 23 H 6.202543 6.868600 5.705488 6.624382 4.864120 24 H 6.873987 7.106588 6.047034 7.042941 5.414196 25 C 5.716368 6.059966 4.491295 5.338109 3.716941 26 H 4.873765 5.425457 3.717637 4.492224 2.803460 27 H 6.634466 7.058265 5.343826 6.082107 4.496966 28 C 5.851713 5.736161 4.264286 5.110472 3.819320 29 H 5.417201 5.246325 3.561423 4.264676 3.197445 30 H 6.934764 6.740626 5.251646 6.025466 4.832627 16 17 18 19 20 16 C 0.000000 17 H 1.106146 0.000000 18 H 1.127225 1.781019 0.000000 19 C 4.488547 5.558146 4.371895 0.000000 20 H 5.341437 6.367855 5.305896 1.103678 0.000000 21 H 4.597365 5.688667 4.611936 1.105444 1.764704 22 C 5.040726 6.094384 4.573644 1.547586 2.191206 23 H 5.826363 6.904717 5.369298 2.185906 2.686450 24 H 5.706220 6.702792 5.191865 2.177833 2.370565 25 C 4.252645 5.229033 3.524411 2.558623 3.472999 26 H 3.808878 4.812410 3.162244 2.764554 3.826543 27 H 5.108141 6.010576 4.242595 3.518427 4.334004 28 C 3.496113 4.320963 2.694753 3.056879 3.856417 29 H 2.721774 3.444381 1.735115 3.740207 4.653587 30 H 4.336991 5.010117 3.443220 3.918493 4.569456 21 22 23 24 25 21 H 0.000000 22 C 2.193254 0.000000 23 H 2.387038 1.103268 0.000000 24 H 3.052735 1.106948 1.770853 0.000000 25 C 3.056543 1.541764 2.181932 2.173951 0.000000 26 H 2.873390 2.157076 2.515929 3.074579 1.107429 27 H 3.983423 2.194021 2.495756 2.547283 1.099793 28 C 3.790218 2.564831 3.521100 2.803062 1.559421 29 H 4.262911 3.429750 4.283778 3.858116 2.182761 30 H 4.752268 3.183992 4.093933 3.083043 2.226104 26 27 28 29 30 26 H 0.000000 27 H 1.774706 0.000000 28 C 2.179673 2.200225 0.000000 29 H 2.295895 2.744533 1.126180 0.000000 30 H 3.036936 2.396478 1.106847 1.778962 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 -0.678231 0.514762 0.820947 2 6 0 0.647469 0.493491 0.820961 3 6 0 -1.371686 -0.711626 1.145759 4 1 0 -1.349695 -1.081083 2.143895 5 6 0 1.389603 -0.711149 1.137990 6 1 0 1.426833 -1.054615 2.144049 7 6 0 -1.590351 1.533817 0.173545 8 1 0 -2.018721 2.218111 0.926466 9 1 0 -1.014674 2.166305 -0.527357 10 6 0 -2.720603 0.783377 -0.573917 11 1 0 -3.115681 1.413055 -1.389186 12 1 0 -3.561538 0.608847 0.124187 13 6 0 -2.239354 -0.567778 -1.139050 14 1 0 -3.029010 -1.056550 -1.728050 15 1 0 -1.397392 -0.364509 -1.830102 16 6 0 -1.728229 -1.521069 -0.015082 17 1 0 -2.471738 -2.297436 0.245701 18 1 0 -0.835881 -2.076091 -0.422884 19 6 0 1.553507 1.534834 0.181698 20 1 0 1.961337 2.220186 0.944634 21 1 0 0.972563 2.165467 -0.516021 22 6 0 2.702501 0.818240 -0.567519 23 1 0 3.086631 1.464680 -1.374835 24 1 0 3.544899 0.654598 0.131711 25 6 0 2.251838 -0.538161 -1.145545 26 1 0 1.406027 -0.350126 -1.835215 27 1 0 3.052864 -1.004332 -1.737648 28 6 0 1.767847 -1.507573 -0.024035 29 1 0 0.899090 -2.096003 -0.433051 30 1 0 2.538215 -2.257478 0.239185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5952317 0.7241466 0.6456616 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 419.8317741530 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 -0.039223 0.000335 0.001892 Ang= -4.50 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) = 0.147104037324 A.U. after 23 cycles NFock= 22 Conv=0.42D-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 -0.014999964 0.025966422 -0.014311062 2 6 0.026461020 0.030948905 -0.016925512 3 6 0.050629085 -0.034336084 0.017524719 4 1 -0.012268321 0.000790887 0.005399293 5 6 -0.059229674 -0.022902797 0.016215007 6 1 0.011977707 -0.000523162 0.004720913 7 6 0.000936513 -0.000938865 0.001838108 8 1 -0.000056773 -0.000123925 0.000669343 9 1 0.000170802 0.000480148 -0.000819927 10 6 -0.000313461 0.000218142 0.000248674 11 1 0.000197531 0.000159017 -0.000091430 12 1 -0.000357086 -0.000046472 -0.000168750 13 6 0.003133162 -0.001585892 0.000908047 14 1 -0.001114588 0.000367952 0.000694581 15 1 -0.000711536 -0.001193780 -0.001406828 16 6 -0.016783904 0.003911358 -0.009681493 17 1 -0.000787426 0.000123174 -0.002575411 18 1 0.003887464 -0.000506064 0.002942341 19 6 -0.001712236 -0.000627724 0.002760097 20 1 0.000234586 -0.000251395 0.000711460 21 1 -0.000290477 0.000311822 -0.000790537 22 6 0.000095777 -0.000043263 0.000206690 23 1 -0.000203467 0.000105151 -0.000129999 24 1 0.000318162 -0.000026462 -0.000153848 25 6 -0.002925556 -0.000910699 0.001004755 26 1 0.000477624 -0.001241599 -0.001285534 27 1 0.001056185 0.000246709 0.000716978 28 6 0.015669361 0.001023828 -0.008331589 29 1 -0.004324994 0.000526229 0.002664344 30 1 0.000834484 0.000078439 -0.002553431 ------------------------------------------------------------------- Cartesian Forces: Max 0.059229674 RMS 0.011815823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053222822 RMS 0.007403821 Search for a saddle point. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02230 0.00002 0.00132 0.00204 0.00217 Eigenvalues --- 0.00283 0.00353 0.00794 0.01439 0.01670 Eigenvalues --- 0.01711 0.02609 0.02894 0.03060 0.03071 Eigenvalues --- 0.03158 0.03177 0.03269 0.03346 0.03406 Eigenvalues --- 0.03490 0.03501 0.04068 0.04204 0.04532 Eigenvalues --- 0.04638 0.05852 0.06004 0.06327 0.06519 Eigenvalues --- 0.06659 0.06696 0.06851 0.06867 0.07115 Eigenvalues --- 0.07161 0.07408 0.07450 0.07490 0.07601 Eigenvalues --- 0.08503 0.08981 0.09533 0.09576 0.09951 Eigenvalues --- 0.10562 0.12722 0.12807 0.14139 0.15654 Eigenvalues --- 0.16338 0.17264 0.17381 0.23312 0.24581 Eigenvalues --- 0.24616 0.24714 0.25179 0.25361 0.25405 Eigenvalues --- 0.25415 0.25439 0.25447 0.25475 0.25483 Eigenvalues --- 0.26160 0.26279 0.27076 0.27192 0.27490 Eigenvalues --- 0.27571 0.31537 0.31690 0.34655 0.34720 Eigenvalues --- 0.34810 0.35057 0.36062 0.39531 0.41964 Eigenvalues --- 0.42099 0.49711 0.50315 0.75419 Eigenvectors required to have negative eigenvalues: A4 A1 D16 A5 D6 1 0.39469 0.32962 -0.27120 -0.25726 0.25127 A2 D32 D27 D31 D8 1 -0.20789 0.19678 -0.19514 0.19198 0.18956 RFO step: Lambda0=7.054894449D-02 Lambda=-3.01026948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.17783124 RMS(Int)= 0.01339588 Iteration 2 RMS(Cart)= 0.02925165 RMS(Int)= 0.00339929 Iteration 3 RMS(Cart)= 0.00052518 RMS(Int)= 0.00338792 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00338792 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00338792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50553 -0.01213 0.00000 -0.00016 -0.00016 2.50537 R2 2.73221 0.01126 0.00000 0.00439 0.00447 2.73668 R3 2.85940 -0.00448 0.00000 0.02680 0.02731 2.88671 R4 2.74006 0.00354 0.00000 -0.00571 -0.00612 2.73394 R5 2.87459 -0.00578 0.00000 0.02973 0.03034 2.90494 R6 2.01170 0.00518 0.00000 0.00078 0.00078 2.01248 R7 2.75788 0.00646 0.00000 -0.00317 -0.00213 2.75575 R8 2.01015 0.00462 0.00000 -0.00249 -0.00249 2.00766 R9 2.75645 0.00520 0.00000 -0.00286 -0.00144 2.75501 R10 2.08612 0.00036 0.00000 -0.00443 -0.00443 2.08169 R11 2.08959 0.00087 0.00000 0.00391 0.00391 2.09350 R12 2.92714 0.00286 0.00000 0.00573 0.00536 2.93251 R13 2.08491 0.00010 0.00000 -0.00097 -0.00097 2.08394 R14 2.09153 0.00018 0.00000 -0.00199 -0.00199 2.08954 R15 2.91324 0.00468 0.00000 0.00474 0.00358 2.91682 R16 2.07816 0.00030 0.00000 -0.00427 -0.00427 2.07389 R17 2.09391 0.00020 0.00000 0.00267 0.00267 2.09657 R18 2.94780 0.00073 0.00000 -0.00107 -0.00109 2.94671 R19 2.09031 -0.00017 0.00000 -0.00586 -0.00586 2.08445 R20 2.13015 0.00231 0.00000 0.04052 0.04052 2.17067 R21 2.08565 0.00041 0.00000 -0.00557 -0.00557 2.08008 R22 2.08899 0.00085 0.00000 0.00404 0.00404 2.09302 R23 2.92451 0.00280 0.00000 0.00630 0.00607 2.93058 R24 2.08487 0.00007 0.00000 -0.00096 -0.00096 2.08391 R25 2.09183 0.00014 0.00000 -0.00265 -0.00265 2.08918 R26 2.91351 0.00488 0.00000 0.00516 0.00360 2.91711 R27 2.09274 0.00024 0.00000 0.00251 0.00251 2.09525 R28 2.07831 0.00026 0.00000 -0.00450 -0.00450 2.07381 R29 2.94688 0.00077 0.00000 0.00107 0.00130 2.94818 R30 2.12817 0.00227 0.00000 0.03852 0.03852 2.16669 R31 2.09164 -0.00026 0.00000 -0.00591 -0.00591 2.08573 A1 2.05551 -0.04461 0.00000 0.12483 0.12452 2.18003 A2 2.23133 0.03018 0.00000 -0.05926 -0.05732 2.17400 A3 1.95871 0.01448 0.00000 -0.07547 -0.07756 1.88115 A4 2.12362 -0.05322 0.00000 0.13211 0.12903 2.25264 A5 2.19513 0.03531 0.00000 -0.07729 -0.07442 2.12070 A6 1.93453 0.01785 0.00000 -0.07577 -0.07908 1.85546 A7 2.08876 0.00846 0.00000 -0.01395 -0.03035 2.05841 A8 1.99209 -0.00729 0.00000 -0.07133 -0.08661 1.90548 A9 2.16320 0.00208 0.00000 -0.00020 -0.01837 2.14483 A10 2.08629 0.00894 0.00000 0.00384 -0.01079 2.07550 A11 1.99562 -0.00794 0.00000 -0.07753 -0.09445 1.90117 A12 2.17497 0.00150 0.00000 0.00514 -0.01111 2.16386 A13 1.93860 0.00058 0.00000 0.00153 0.00247 1.94108 A14 1.92048 0.00288 0.00000 -0.00109 -0.00045 1.92002 A15 1.89656 -0.00565 0.00000 -0.00763 -0.01030 1.88626 A16 1.85436 -0.00064 0.00000 0.00234 0.00200 1.85636 A17 1.92441 0.00317 0.00000 0.01260 0.01297 1.93738 A18 1.92957 -0.00013 0.00000 -0.00755 -0.00646 1.92311 A19 1.91917 -0.00051 0.00000 0.00221 0.00354 1.92271 A20 1.90333 0.00087 0.00000 0.00664 0.00744 1.91076 A21 1.95382 -0.00049 0.00000 -0.02168 -0.02527 1.92856 A22 1.85877 -0.00010 0.00000 0.00258 0.00197 1.86074 A23 1.91890 -0.00043 0.00000 0.00303 0.00410 1.92300 A24 1.90731 0.00071 0.00000 0.00857 0.00957 1.91688 A25 1.94091 -0.00072 0.00000 0.02441 0.02559 1.96650 A26 1.88079 -0.00260 0.00000 -0.01480 -0.01508 1.86571 A27 1.95386 0.00570 0.00000 -0.02140 -0.02326 1.93060 A28 1.86829 0.00068 0.00000 -0.00077 -0.00091 1.86738 A29 1.92792 -0.00256 0.00000 0.01353 0.01446 1.94238 A30 1.88862 -0.00073 0.00000 -0.00158 -0.00185 1.88677 A31 1.89044 0.00072 0.00000 -0.01372 -0.01436 1.87608 A32 1.94547 0.00024 0.00000 0.01756 0.01720 1.96267 A33 1.94707 -0.00170 0.00000 -0.04416 -0.04383 1.90323 A34 1.95903 -0.00046 0.00000 0.02090 0.02183 1.98086 A35 1.87509 0.00074 0.00000 -0.00200 -0.00376 1.87133 A36 1.84607 0.00041 0.00000 0.02048 0.02057 1.86664 A37 1.93338 0.00094 0.00000 0.00725 0.00872 1.94210 A38 1.92065 0.00363 0.00000 -0.00354 -0.00325 1.91740 A39 1.90570 -0.00753 0.00000 -0.01221 -0.01531 1.89039 A40 1.85068 -0.00077 0.00000 0.00262 0.00224 1.85292 A41 1.92607 0.00403 0.00000 0.01625 0.01594 1.94201 A42 1.92706 0.00002 0.00000 -0.00992 -0.00797 1.91908 A43 1.91925 0.00006 0.00000 0.00223 0.00358 1.92283 A44 1.90461 0.00103 0.00000 0.00804 0.00859 1.91320 A45 1.95180 -0.00169 0.00000 -0.02412 -0.02737 1.92443 A46 1.85864 -0.00028 0.00000 0.00299 0.00243 1.86107 A47 1.92082 -0.00050 0.00000 0.00175 0.00301 1.92383 A48 1.90626 0.00148 0.00000 0.01063 0.01123 1.91750 A49 1.88321 -0.00308 0.00000 -0.01574 -0.01570 1.86750 A50 1.94106 -0.00074 0.00000 0.02512 0.02644 1.96750 A51 1.94765 0.00656 0.00000 -0.02089 -0.02355 1.92411 A52 1.86813 0.00086 0.00000 -0.00027 -0.00053 1.86760 A53 1.89272 -0.00121 0.00000 -0.00161 -0.00186 1.89086 A54 1.92810 -0.00267 0.00000 0.01284 0.01420 1.94229 A55 1.89019 -0.00006 0.00000 -0.01813 -0.01910 1.87109 A56 1.95474 -0.00151 0.00000 -0.03817 -0.03792 1.91682 A57 1.94009 0.00039 0.00000 0.01598 0.01587 1.95596 A58 1.87867 0.00068 0.00000 -0.00343 -0.00556 1.87311 A59 1.95648 -0.00004 0.00000 0.01954 0.02105 1.97753 A60 1.84344 0.00052 0.00000 0.02405 0.02410 1.86754 D1 -0.00310 -0.00059 0.00000 0.01758 0.01900 0.01590 D2 2.85384 0.00120 0.00000 -0.09024 -0.09439 2.75945 D3 -2.82882 -0.00177 0.00000 0.06746 0.07162 -2.75721 D4 0.02812 0.00001 0.00000 -0.04036 -0.04178 -0.01366 D5 1.23002 0.00006 0.00000 -0.08147 -0.07647 1.15355 D6 -1.62636 -0.01171 0.00000 0.22209 0.22061 -1.40575 D7 -2.17978 0.00587 0.00000 -0.12759 -0.12506 -2.30483 D8 1.24704 -0.00590 0.00000 0.17597 0.17202 1.41905 D9 -1.81383 -0.00563 0.00000 -0.08167 -0.07997 -1.89380 D10 0.23458 -0.00428 0.00000 -0.07852 -0.07627 0.15831 D11 2.34951 -0.00623 0.00000 -0.09329 -0.09085 2.25866 D12 1.62923 0.00239 0.00000 -0.06424 -0.06601 1.56322 D13 -2.60554 0.00374 0.00000 -0.06109 -0.06232 -2.66786 D14 -0.49062 0.00179 0.00000 -0.07585 -0.07690 -0.56752 D15 -1.27101 -0.00014 0.00000 0.00997 0.00378 -1.26724 D16 1.63740 0.01083 0.00000 -0.28804 -0.28976 1.34765 D17 2.11685 -0.00637 0.00000 0.10935 0.10902 2.22588 D18 -1.25791 0.00461 0.00000 -0.18866 -0.18451 -1.44242 D19 1.77277 0.00674 0.00000 0.12985 0.12541 1.89818 D20 -0.26806 0.00490 0.00000 0.12443 0.11939 -0.14867 D21 -2.38580 0.00739 0.00000 0.14673 0.14071 -2.24508 D22 -1.62741 -0.00213 0.00000 0.06157 0.06506 -1.56236 D23 2.61494 -0.00397 0.00000 0.05615 0.05904 2.67398 D24 0.49720 -0.00147 0.00000 0.07845 0.08036 0.57756 D25 -0.71953 0.00906 0.00000 -0.16242 -0.15938 -0.87891 D26 -2.88307 0.00898 0.00000 -0.19091 -0.18844 -3.07151 D27 1.34069 0.00942 0.00000 -0.19928 -0.19637 1.14432 D28 2.72117 -0.00438 0.00000 0.15923 0.15850 2.87967 D29 0.55763 -0.00446 0.00000 0.13074 0.12944 0.68707 D30 -1.50179 -0.00402 0.00000 0.12237 0.12151 -1.38028 D31 0.73057 -0.00888 0.00000 0.17602 0.17216 0.90273 D32 -1.33843 -0.00878 0.00000 0.21461 0.21148 -1.12696 D33 2.88718 -0.00872 0.00000 0.19859 0.19581 3.08298 D34 -2.65781 0.00378 0.00000 -0.14044 -0.14040 -2.79821 D35 1.55638 0.00388 0.00000 -0.10184 -0.10109 1.45529 D36 -0.50120 0.00394 0.00000 -0.11786 -0.11675 -0.61795 D37 -2.70547 -0.00033 0.00000 0.00192 0.00205 -2.70342 D38 1.54563 -0.00043 0.00000 -0.00627 -0.00672 1.53892 D39 -0.56708 -0.00159 0.00000 -0.00755 -0.00740 -0.57448 D40 1.44920 0.00060 0.00000 -0.00296 -0.00244 1.44676 D41 -0.58288 0.00051 0.00000 -0.01116 -0.01121 -0.59409 D42 -2.69559 -0.00066 0.00000 -0.01243 -0.01189 -2.70749 D43 -0.59614 -0.00047 0.00000 -0.00895 -0.00887 -0.60501 D44 -2.62822 -0.00056 0.00000 -0.01715 -0.01764 -2.64586 D45 1.54225 -0.00172 0.00000 -0.01842 -0.01832 1.52393 D46 -3.07038 0.00169 0.00000 0.03961 0.03919 -3.03119 D47 -1.02785 0.00056 0.00000 0.04342 0.04310 -0.98475 D48 1.04687 0.00136 0.00000 0.01948 0.01859 1.06546 D49 -0.93184 0.00039 0.00000 0.02968 0.02941 -0.90243 D50 1.11069 -0.00074 0.00000 0.03349 0.03332 1.14402 D51 -3.09777 0.00006 0.00000 0.00954 0.00881 -3.08896 D52 1.10240 0.00043 0.00000 0.03951 0.03984 1.14223 D53 -3.13825 -0.00070 0.00000 0.04332 0.04375 -3.09451 D54 -1.06354 0.00010 0.00000 0.01937 0.01924 -1.04430 D55 -0.37645 0.00171 0.00000 0.06181 0.06285 -0.31360 D56 1.77894 0.00222 0.00000 0.08833 0.08917 1.86812 D57 -2.48202 0.00292 0.00000 0.12336 0.12425 -2.35777 D58 -2.54963 0.00040 0.00000 0.03555 0.03593 -2.51370 D59 -0.39424 0.00090 0.00000 0.06207 0.06226 -0.33198 D60 1.62799 0.00160 0.00000 0.09710 0.09733 1.72532 D61 1.69363 0.00143 0.00000 0.02986 0.03000 1.72363 D62 -2.43416 0.00194 0.00000 0.05638 0.05632 -2.37784 D63 -0.41194 0.00264 0.00000 0.09140 0.09140 -0.32054 D64 2.70330 0.00039 0.00000 -0.00237 -0.00248 2.70082 D65 -1.54717 0.00068 0.00000 0.00716 0.00757 -1.53960 D66 0.56379 0.00214 0.00000 0.01039 0.00971 0.57350 D67 -1.45086 -0.00078 0.00000 0.00910 0.00846 -1.44239 D68 0.58186 -0.00049 0.00000 0.01863 0.01851 0.60037 D69 2.69282 0.00097 0.00000 0.02186 0.02065 2.71347 D70 0.58946 0.00072 0.00000 0.01615 0.01600 0.60546 D71 2.62217 0.00101 0.00000 0.02568 0.02605 2.64822 D72 -1.55005 0.00248 0.00000 0.02891 0.02819 -1.52186 D73 1.02511 -0.00057 0.00000 -0.04447 -0.04382 0.98129 D74 3.06898 -0.00180 0.00000 -0.04016 -0.03929 3.02969 D75 -1.05251 -0.00101 0.00000 -0.02025 -0.01884 -1.07135 D76 -1.11351 0.00087 0.00000 -0.03196 -0.03193 -1.14544 D77 0.93036 -0.00036 0.00000 -0.02765 -0.02740 0.90296 D78 3.09206 0.00043 0.00000 -0.00774 -0.00695 3.08511 D79 3.13512 0.00063 0.00000 -0.04277 -0.04329 3.09183 D80 -1.10420 -0.00059 0.00000 -0.03846 -0.03876 -1.14296 D81 1.05749 0.00020 0.00000 -0.01855 -0.01830 1.03919 D82 0.38318 -0.00211 0.00000 -0.06812 -0.06890 0.31428 D83 2.49985 -0.00356 0.00000 -0.12626 -0.12719 2.37265 D84 -1.76353 -0.00254 0.00000 -0.08850 -0.08935 -1.85288 D85 -1.68878 -0.00147 0.00000 -0.03527 -0.03509 -1.72388 D86 0.42789 -0.00292 0.00000 -0.09342 -0.09339 0.33450 D87 2.44769 -0.00190 0.00000 -0.05565 -0.05554 2.39215 D88 2.55217 -0.00029 0.00000 -0.04124 -0.04143 2.51075 D89 -1.61434 -0.00174 0.00000 -0.09939 -0.09972 -1.71407 D90 0.40546 -0.00072 0.00000 -0.06162 -0.06188 0.34359 Item Value Threshold Converged? Maximum Force 0.053223 0.000450 NO RMS Force 0.007404 0.000300 NO Maximum Displacement 0.810793 0.001800 NO RMS Displacement 0.197464 0.001200 NO Predicted change in Energy= 3.506743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686426 0.416264 0.972563 2 6 0 0.634097 0.310263 1.024428 3 6 0 -1.615991 -0.653917 1.269000 4 1 0 -1.657112 -1.016236 2.269587 5 6 0 1.444044 -0.842325 1.353938 6 1 0 1.486553 -1.168471 2.364151 7 6 0 -1.439729 1.481980 0.178657 8 1 0 -1.902959 2.224401 0.847770 9 1 0 -0.735418 2.041333 -0.468151 10 6 0 -2.511537 0.768946 -0.687913 11 1 0 -2.758713 1.384163 -1.569118 12 1 0 -3.445165 0.661764 -0.105247 13 6 0 -2.009542 -0.621173 -1.132889 14 1 0 -2.692364 -1.111652 -1.838295 15 1 0 -1.050564 -0.461783 -1.667542 16 6 0 -1.729184 -1.526020 0.105726 17 1 0 -2.479329 -2.322193 0.247498 18 1 0 -0.720097 -2.044719 -0.073524 19 6 0 1.548383 1.273199 0.249896 20 1 0 2.068985 1.963998 0.930612 21 1 0 0.941328 1.906046 -0.426658 22 6 0 2.555633 0.430901 -0.575306 23 1 0 2.905526 1.005364 -1.449172 24 1 0 3.448839 0.213835 0.038937 25 6 0 1.899868 -0.889662 -1.032471 26 1 0 0.985047 -0.618772 -1.597330 27 1 0 2.538415 -1.466689 -1.713363 28 6 0 1.478427 -1.740046 0.205743 29 1 0 0.426659 -2.146800 -0.001481 30 1 0 2.132912 -2.611497 0.380160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325786 0.000000 3 C 1.448190 2.460154 0.000000 4 H 2.162535 2.925690 1.064960 0.000000 5 C 2.503676 1.446738 3.067006 3.238183 0.000000 6 H 3.028158 2.169838 3.330150 3.148770 1.062406 7 C 1.527581 2.527648 2.404574 3.265016 3.885850 8 H 2.182862 3.183046 2.923098 3.547356 4.567652 9 H 2.172305 2.664576 3.325279 4.206359 4.047906 10 C 2.492507 3.610749 2.579932 3.558612 4.734128 11 H 3.419261 4.403510 3.676207 4.659516 5.582533 12 H 2.971967 4.247363 2.639214 3.413598 5.319386 13 C 2.694409 3.537007 2.434137 3.443417 4.261511 14 H 3.776141 4.613282 3.320148 4.237398 5.231899 15 H 2.806015 3.268155 2.996649 4.021977 3.936651 16 C 2.368800 3.130662 1.458280 2.224267 3.477765 17 H 3.352516 4.150526 2.138215 2.543699 4.336712 18 H 2.674298 2.930066 2.130570 2.725058 2.857780 19 C 2.500192 1.537226 3.842605 4.426721 2.388564 20 H 3.160622 2.191470 4.532884 4.955648 2.906063 21 H 2.612825 2.178661 3.996067 4.749880 3.313123 22 C 3.592640 2.503198 4.688362 5.285342 2.564901 23 H 4.371952 3.429468 5.530442 6.223641 3.661600 24 H 4.244179 2.983834 5.283801 5.706103 2.619906 25 C 3.523425 2.696818 4.208754 4.855071 2.430013 26 H 3.235656 2.803549 3.870721 4.700216 2.995102 27 H 4.599925 3.778821 5.178241 5.802521 3.315994 28 C 3.150281 2.363663 3.447552 3.822951 1.457888 29 H 2.959226 2.670708 2.831120 3.282990 2.138665 30 H 4.179347 3.346373 4.321623 4.525381 2.133718 6 7 8 9 10 6 H 0.000000 7 C 4.512694 0.000000 8 H 5.029889 1.101583 0.000000 9 H 4.823062 1.107831 1.768705 0.000000 10 C 5.390120 1.551816 2.201600 2.195874 0.000000 11 H 6.325253 2.191804 2.698085 2.395354 1.102774 12 H 5.811155 2.185207 2.393424 3.062293 1.105734 13 C 4.975088 2.543245 3.468669 3.025592 1.543513 14 H 5.926814 3.516265 4.355154 3.955786 2.211951 15 H 4.815695 2.708895 3.777428 2.793464 2.146814 16 C 3.945793 3.022775 3.827073 3.747387 2.551236 17 H 4.641068 3.944267 4.622126 4.753287 3.229732 18 H 3.402848 3.608195 4.524747 4.105093 3.391672 19 C 3.230426 2.996244 3.629600 2.514233 4.197225 20 H 3.493798 3.620615 3.981333 3.134836 5.002894 21 H 4.187904 2.493124 3.132968 1.682706 3.644657 22 C 3.513023 4.199541 5.012068 3.665513 5.079681 23 H 4.613076 4.664572 5.466583 3.910512 5.475398 24 H 3.341849 5.052307 5.773935 4.594006 6.030135 25 C 3.433016 4.271349 5.262527 3.981698 4.725483 26 H 4.030757 3.666991 4.733152 3.363213 3.870258 27 H 4.221548 5.300945 6.317385 4.957293 5.617083 28 C 2.232820 4.347162 5.250029 4.433291 4.797236 29 H 2.770688 4.084593 5.025510 4.371346 4.195922 30 H 2.536990 5.436995 6.316076 5.531344 5.842865 11 12 13 14 15 11 H 0.000000 12 H 1.770874 0.000000 13 C 2.184703 2.182427 0.000000 14 H 2.511166 2.591365 1.097458 0.000000 15 H 2.516938 3.072009 1.109459 1.773977 0.000000 16 C 3.512008 2.788458 1.559331 2.208763 2.176604 17 H 4.137055 3.156148 2.240454 2.421018 3.028180 18 H 4.260280 3.840840 2.193491 2.806219 2.270636 19 C 4.676772 5.043362 4.261404 5.294524 3.666231 20 H 5.467314 5.759745 5.251241 6.308480 4.729313 21 H 3.907413 4.570871 3.948827 4.929801 3.333772 22 C 5.489867 6.023606 4.717900 5.613919 3.872275 23 H 5.678158 6.500421 5.186864 5.997462 4.225027 24 H 6.518374 6.910045 5.644850 6.557079 4.859337 25 C 5.211588 5.642344 3.919905 4.667679 3.048187 26 H 4.245973 4.846944 3.030392 3.718111 2.042862 27 H 6.017286 6.551303 4.662163 5.244302 3.727291 28 C 5.555553 5.486999 3.899967 4.687054 3.396903 29 H 5.007173 4.784331 3.089126 3.764801 2.792352 30 H 6.610066 6.485738 4.838453 5.518547 4.353030 16 17 18 19 20 16 C 0.000000 17 H 1.103045 0.000000 18 H 1.148667 1.809680 0.000000 19 C 4.312639 5.399010 4.032268 0.000000 20 H 5.223672 6.286910 4.985688 1.100729 0.000000 21 H 4.381112 5.480272 4.300416 1.107581 1.765545 22 C 4.759516 5.797187 4.136531 1.550798 2.203407 23 H 5.505102 6.553472 4.933615 2.190983 2.698547 24 H 5.462918 6.451210 4.742757 2.185975 2.400448 25 C 3.856224 4.782032 3.019595 2.538892 3.467805 26 H 3.330247 4.278661 2.694963 2.703542 3.773077 27 H 4.639505 5.454779 3.693385 3.513052 4.356671 28 C 3.216299 4.000559 2.237035 3.014380 3.820227 29 H 2.246001 2.921903 1.153543 3.608025 4.523792 30 H 4.021114 4.623209 2.943930 3.930586 4.608930 21 22 23 24 25 21 H 0.000000 22 C 2.191832 0.000000 23 H 2.390573 1.102758 0.000000 24 H 3.060713 1.105544 1.770924 0.000000 25 C 3.016917 1.543669 2.185432 2.182872 0.000000 26 H 2.783359 2.147809 2.519525 3.072600 1.108758 27 H 3.947358 2.212763 2.513089 2.592988 1.097414 28 C 3.739303 2.546256 3.508936 2.779927 1.560108 29 H 4.107459 3.392101 4.263418 3.835075 2.194010 30 H 4.741204 3.216799 4.126145 3.135379 2.239319 26 27 28 29 30 26 H 0.000000 27 H 1.773521 0.000000 28 C 2.179851 2.209359 0.000000 29 H 2.278904 2.802250 1.146563 0.000000 30 H 3.032988 2.420301 1.103720 1.809113 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 -0.664372 0.458032 0.935642 2 6 0 0.661311 0.446831 0.947726 3 6 0 -1.505184 -0.693710 1.188183 4 1 0 -1.490515 -1.117608 2.165033 5 6 0 1.561641 -0.660581 1.184574 6 1 0 1.657362 -1.042879 2.171181 7 6 0 -1.515673 1.511082 0.228623 8 1 0 -2.011282 2.175700 0.953977 9 1 0 -0.872935 2.158772 -0.399609 10 6 0 -2.558383 0.774329 -0.653468 11 1 0 -2.875187 1.421523 -1.488265 12 1 0 -3.464243 0.563694 -0.055388 13 6 0 -1.970803 -0.545668 -1.196414 14 1 0 -2.637002 -1.041868 -1.913616 15 1 0 -1.042018 -0.284079 -1.743980 16 6 0 -1.589481 -1.500227 -0.023842 17 1 0 -2.275745 -2.356663 0.086918 18 1 0 -0.551349 -1.931330 -0.260202 19 6 0 1.480512 1.519447 0.211880 20 1 0 1.969809 2.204574 0.920961 21 1 0 0.809694 2.145325 -0.408616 22 6 0 2.521081 0.804937 -0.689045 23 1 0 2.802687 1.455176 -1.534008 24 1 0 3.445357 0.617814 -0.112047 25 6 0 1.949046 -0.530514 -1.210830 26 1 0 1.000797 -0.294377 -1.734670 27 1 0 2.607164 -1.016845 -1.942049 28 6 0 1.626764 -1.482617 -0.017695 29 1 0 0.601409 -1.952666 -0.223389 30 1 0 2.347251 -2.312310 0.085776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5548573 0.7852001 0.7162714 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 426.0560757254 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003549 -0.003180 -0.000468 Ang= -0.55 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) = 0.189220213541 A.U. after 25 cycles NFock= 24 Conv=0.15D-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 -0.020125055 0.029743622 -0.015172647 2 6 0.025905734 0.042949293 -0.017614489 3 6 0.052902574 -0.042170780 0.016672435 4 1 -0.015018279 0.000587647 0.005829249 5 6 -0.058192620 -0.038468605 0.016320687 6 1 0.017197760 0.000775387 0.005299770 7 6 0.000467644 -0.001836204 0.000121398 8 1 -0.000491684 -0.000790423 0.000913126 9 1 0.000087266 0.001401937 -0.001061841 10 6 0.000930726 0.001316727 -0.001403323 11 1 0.000157024 0.000210532 0.000069088 12 1 -0.000491738 -0.000166916 -0.000181784 13 6 0.005077148 -0.002552777 0.000770359 14 1 -0.002319409 0.000797799 0.001329242 15 1 -0.000020672 -0.001957485 -0.002997325 16 6 -0.041976820 0.019467568 -0.000442324 17 1 0.000604155 -0.000548186 -0.003967717 18 1 0.002260996 -0.009637423 -0.001893589 19 6 0.000471376 0.000358778 0.004274970 20 1 0.000990330 -0.000827607 0.000881615 21 1 -0.000039667 0.001333895 -0.000920491 22 6 -0.001213464 0.001419666 -0.001934007 23 1 -0.000117589 0.000211431 0.000057585 24 1 0.000497238 -0.000134270 -0.000124863 25 6 -0.004547019 -0.001795223 0.000920243 26 1 -0.000261248 -0.001973826 -0.002928597 27 1 0.002320641 0.000489279 0.001460529 28 6 0.039252941 0.011965622 0.002231813 29 1 -0.003420845 -0.009589402 -0.002534789 30 1 -0.000887443 -0.000580056 -0.003974322 ------------------------------------------------------------------- Cartesian Forces: Max 0.058192620 RMS 0.014581643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027411295 RMS 0.007007328 Search for a saddle point. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04716 -0.00005 0.00138 0.00207 0.00232 Eigenvalues --- 0.00282 0.00653 0.00792 0.01403 0.01646 Eigenvalues --- 0.01862 0.02595 0.02913 0.03060 0.03071 Eigenvalues --- 0.03157 0.03174 0.03238 0.03346 0.03371 Eigenvalues --- 0.03482 0.03498 0.04043 0.04189 0.04479 Eigenvalues --- 0.04552 0.04644 0.04871 0.05952 0.06030 Eigenvalues --- 0.06648 0.06699 0.06846 0.06858 0.07024 Eigenvalues --- 0.07178 0.07384 0.07437 0.07505 0.07591 Eigenvalues --- 0.08706 0.08829 0.09520 0.09567 0.09888 Eigenvalues --- 0.11581 0.12635 0.13960 0.14351 0.15622 Eigenvalues --- 0.16206 0.17163 0.18528 0.23371 0.24560 Eigenvalues --- 0.24644 0.24707 0.25231 0.25358 0.25404 Eigenvalues --- 0.25415 0.25443 0.25446 0.25475 0.25496 Eigenvalues --- 0.26149 0.26266 0.27138 0.27259 0.27536 Eigenvalues --- 0.27566 0.31528 0.31681 0.34643 0.34682 Eigenvalues --- 0.34769 0.35015 0.36640 0.39320 0.41910 Eigenvalues --- 0.42272 0.49896 0.50499 0.76270 Eigenvectors required to have negative eigenvalues: A4 A1 D16 A5 A2 1 0.41310 0.36473 -0.26265 -0.24401 -0.20650 D32 D33 D27 D6 D26 1 0.19825 0.18994 -0.18492 0.18267 -0.18181 RFO step: Lambda0=3.334982688D-02 Lambda=-2.83741164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.13792102 RMS(Int)= 0.00514142 Iteration 2 RMS(Cart)= 0.01058444 RMS(Int)= 0.00078692 Iteration 3 RMS(Cart)= 0.00006009 RMS(Int)= 0.00078624 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00078624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50537 0.01745 0.00000 0.00707 0.00707 2.51244 R2 2.73668 0.02514 0.00000 -0.01165 -0.01101 2.72567 R3 2.88671 -0.00102 0.00000 0.02251 0.02255 2.90926 R4 2.73394 0.02536 0.00000 0.00142 0.00150 2.73544 R5 2.90494 -0.00219 0.00000 0.02467 0.02487 2.92981 R6 2.01248 0.00586 0.00000 0.01246 0.01246 2.02494 R7 2.75575 0.00668 0.00000 -0.02437 -0.02445 2.73130 R8 2.00766 0.00549 0.00000 0.00922 0.00922 2.01687 R9 2.75501 0.00568 0.00000 -0.02025 -0.01927 2.73574 R10 2.08169 0.00023 0.00000 0.00112 0.00112 2.08280 R11 2.09350 0.00138 0.00000 0.00192 0.00192 2.09542 R12 2.93251 0.00056 0.00000 -0.00384 -0.00416 2.92835 R13 2.08394 0.00003 0.00000 -0.00236 -0.00236 2.08158 R14 2.08954 0.00034 0.00000 0.00598 0.00598 2.09551 R15 2.91682 -0.00031 0.00000 -0.00438 -0.00430 2.91252 R16 2.07389 0.00023 0.00000 -0.00129 -0.00129 2.07261 R17 2.09657 0.00115 0.00000 0.00103 0.00103 2.09761 R18 2.94671 0.00121 0.00000 0.00326 0.00294 2.94965 R19 2.08445 -0.00053 0.00000 -0.00449 -0.00449 2.07996 R20 2.17067 0.00663 0.00000 0.01316 0.01316 2.18382 R21 2.08008 0.00049 0.00000 -0.00079 -0.00079 2.07929 R22 2.09302 0.00135 0.00000 0.00267 0.00267 2.09570 R23 2.93058 0.00131 0.00000 -0.00132 -0.00183 2.92875 R24 2.08391 0.00003 0.00000 -0.00245 -0.00245 2.08146 R25 2.08918 0.00036 0.00000 0.00548 0.00548 2.09465 R26 2.91711 0.00146 0.00000 -0.00488 -0.00578 2.91133 R27 2.09525 0.00123 0.00000 0.00041 0.00041 2.09565 R28 2.07381 0.00019 0.00000 -0.00162 -0.00162 2.07220 R29 2.94818 0.00215 0.00000 0.00838 0.00860 2.95677 R30 2.16669 0.00700 0.00000 0.01042 0.01042 2.17711 R31 2.08573 -0.00070 0.00000 -0.00434 -0.00434 2.08139 A1 2.18003 -0.00038 0.00000 0.13566 0.13535 2.31539 A2 2.17400 0.00460 0.00000 -0.04904 -0.05176 2.12225 A3 1.88115 -0.00248 0.00000 -0.06145 -0.06153 1.81962 A4 2.25264 -0.00913 0.00000 0.13385 0.13260 2.38524 A5 2.12070 0.01090 0.00000 -0.05672 -0.05574 2.06496 A6 1.85546 0.00001 0.00000 -0.07626 -0.07536 1.78010 A7 2.05841 -0.00192 0.00000 -0.09413 -0.09498 1.96344 A8 1.90548 0.01755 0.00000 0.04679 0.04790 1.95338 A9 2.14483 0.00033 0.00000 0.01502 0.01429 2.15912 A10 2.07550 -0.00220 0.00000 -0.08146 -0.08043 1.99506 A11 1.90117 0.01700 0.00000 0.03520 0.03384 1.93501 A12 2.16386 -0.00105 0.00000 0.02175 0.02121 2.18507 A13 1.94108 0.00118 0.00000 -0.00716 -0.00739 1.93369 A14 1.92002 -0.00354 0.00000 -0.00565 -0.00598 1.91404 A15 1.88626 0.00427 0.00000 0.01698 0.01719 1.90345 A16 1.85636 0.00077 0.00000 0.00250 0.00270 1.85905 A17 1.93738 -0.00784 0.00000 -0.02855 -0.02806 1.90932 A18 1.92311 0.00509 0.00000 0.02179 0.02117 1.94428 A19 1.92271 -0.00324 0.00000 0.00944 0.00900 1.93171 A20 1.91076 -0.00534 0.00000 -0.02472 -0.02445 1.88631 A21 1.92856 0.01434 0.00000 0.02649 0.02604 1.95460 A22 1.86074 0.00224 0.00000 0.00211 0.00220 1.86294 A23 1.92300 -0.00116 0.00000 0.00991 0.00935 1.93235 A24 1.91688 -0.00747 0.00000 -0.02471 -0.02432 1.89257 A25 1.96650 -0.00325 0.00000 -0.00840 -0.00840 1.95810 A26 1.86571 0.00488 0.00000 0.01818 0.01831 1.88402 A27 1.93060 -0.00254 0.00000 -0.02019 -0.02033 1.91027 A28 1.86738 -0.00074 0.00000 0.00002 0.00001 1.86739 A29 1.94238 0.00216 0.00000 0.01779 0.01773 1.96010 A30 1.88677 -0.00019 0.00000 -0.00660 -0.00645 1.88033 A31 1.87608 0.00278 0.00000 -0.00874 -0.00915 1.86693 A32 1.96267 0.00233 0.00000 0.03225 0.03225 1.99492 A33 1.90323 0.00011 0.00000 -0.02015 -0.02049 1.88274 A34 1.98086 -0.00100 0.00000 0.01900 0.01830 1.99916 A35 1.87133 -0.00229 0.00000 -0.01441 -0.01419 1.85714 A36 1.86664 -0.00217 0.00000 -0.01164 -0.01135 1.85529 A37 1.94210 0.00220 0.00000 0.00616 0.00652 1.94862 A38 1.91740 -0.00290 0.00000 -0.01163 -0.01213 1.90527 A39 1.89039 0.00183 0.00000 0.00936 0.00932 1.89971 A40 1.85292 0.00052 0.00000 0.00382 0.00397 1.85689 A41 1.94201 -0.00649 0.00000 -0.02767 -0.02848 1.91353 A42 1.91908 0.00485 0.00000 0.01999 0.02094 1.94003 A43 1.92283 -0.00347 0.00000 0.00750 0.00708 1.92991 A44 1.91320 -0.00488 0.00000 -0.02548 -0.02549 1.88771 A45 1.92443 0.01392 0.00000 0.03070 0.03061 1.95504 A46 1.86107 0.00217 0.00000 0.00298 0.00311 1.86418 A47 1.92383 -0.00109 0.00000 0.00986 0.00958 1.93341 A48 1.91750 -0.00724 0.00000 -0.02713 -0.02724 1.89026 A49 1.86750 0.00395 0.00000 0.02002 0.02043 1.88793 A50 1.96750 -0.00323 0.00000 -0.00925 -0.00924 1.95826 A51 1.92411 -0.00092 0.00000 -0.02204 -0.02268 1.90143 A52 1.86760 -0.00045 0.00000 0.00049 0.00041 1.86800 A53 1.89086 -0.00026 0.00000 -0.00620 -0.00614 1.88472 A54 1.94229 0.00116 0.00000 0.01792 0.01823 1.96052 A55 1.87109 0.00050 0.00000 -0.02054 -0.01958 1.85151 A56 1.91682 0.00170 0.00000 -0.00276 -0.00367 1.91315 A57 1.95596 0.00254 0.00000 0.03004 0.02990 1.98586 A58 1.87311 -0.00181 0.00000 -0.01359 -0.01427 1.85884 A59 1.97753 -0.00044 0.00000 0.01801 0.01791 1.99544 A60 1.86754 -0.00259 0.00000 -0.01304 -0.01276 1.85478 D1 0.01590 0.00023 0.00000 0.03888 0.04088 0.05678 D2 2.75945 0.00692 0.00000 0.02223 0.02340 2.78285 D3 -2.75721 -0.00574 0.00000 -0.04267 -0.04384 -2.80105 D4 -0.01366 0.00096 0.00000 -0.05932 -0.06132 -0.07498 D5 1.15355 -0.00337 0.00000 -0.08251 -0.08424 1.06931 D6 -1.40575 -0.02741 0.00000 -0.04449 -0.04699 -1.45274 D7 -2.30483 0.00299 0.00000 -0.01788 -0.01605 -2.32088 D8 1.41905 -0.02105 0.00000 0.02013 0.02120 1.44025 D9 -1.89380 0.00704 0.00000 0.06384 0.06113 -1.83266 D10 0.15831 0.00650 0.00000 0.05899 0.05626 0.21458 D11 2.25866 0.01322 0.00000 0.09259 0.08935 2.34801 D12 1.56322 0.00183 0.00000 -0.04240 -0.04024 1.52298 D13 -2.66786 0.00128 0.00000 -0.04725 -0.04510 -2.71296 D14 -0.56752 0.00800 0.00000 -0.01365 -0.01202 -0.57954 D15 -1.26724 0.00254 0.00000 -0.04430 -0.04593 -1.31316 D16 1.34765 0.02556 0.00000 -0.07449 -0.07588 1.27177 D17 2.22588 -0.00575 0.00000 -0.02521 -0.02564 2.20024 D18 -1.44242 0.01727 0.00000 -0.05540 -0.05559 -1.49801 D19 1.89818 -0.00471 0.00000 0.02350 0.02210 1.92028 D20 -0.14867 -0.00487 0.00000 0.02231 0.02087 -0.12779 D21 -2.24508 -0.01018 0.00000 -0.00085 -0.00309 -2.24817 D22 -1.56236 -0.00190 0.00000 0.05367 0.05391 -1.50845 D23 2.67398 -0.00207 0.00000 0.05248 0.05268 2.72666 D24 0.57756 -0.00737 0.00000 0.02932 0.02873 0.60629 D25 -0.87891 0.01731 0.00000 -0.02721 -0.02830 -0.90721 D26 -3.07151 0.01497 0.00000 -0.06718 -0.06795 -3.13946 D27 1.14432 0.01616 0.00000 -0.05932 -0.05975 1.08457 D28 2.87967 -0.00771 0.00000 0.05605 0.05560 2.93527 D29 0.68707 -0.01006 0.00000 0.01608 0.01594 0.70302 D30 -1.38028 -0.00886 0.00000 0.02394 0.02415 -1.35613 D31 0.90273 -0.01628 0.00000 0.05459 0.05458 0.95731 D32 -1.12696 -0.01530 0.00000 0.08354 0.08376 -1.04320 D33 3.08298 -0.01480 0.00000 0.08263 0.08316 -3.11704 D34 -2.79821 0.00819 0.00000 -0.01526 -0.01617 -2.81438 D35 1.45529 0.00916 0.00000 0.01369 0.01300 1.46829 D36 -0.61795 0.00967 0.00000 0.01278 0.01241 -0.60554 D37 -2.70342 -0.00097 0.00000 -0.00276 -0.00295 -2.70638 D38 1.53892 0.00135 0.00000 0.00380 0.00366 1.54257 D39 -0.57448 0.00495 0.00000 0.03369 0.03350 -0.54098 D40 1.44676 -0.00033 0.00000 0.01286 0.01263 1.45939 D41 -0.59409 0.00199 0.00000 0.01941 0.01924 -0.57485 D42 -2.70749 0.00559 0.00000 0.04930 0.04908 -2.65840 D43 -0.60501 0.00035 0.00000 0.01371 0.01373 -0.59128 D44 -2.64586 0.00267 0.00000 0.02026 0.02034 -2.62552 D45 1.52393 0.00628 0.00000 0.05015 0.05018 1.57411 D46 -3.03119 -0.00418 0.00000 -0.02066 -0.02068 -3.05187 D47 -0.98475 -0.00385 0.00000 -0.01393 -0.01394 -0.99869 D48 1.06546 -0.00260 0.00000 -0.02211 -0.02216 1.04330 D49 -0.90243 0.00052 0.00000 0.01552 0.01558 -0.88684 D50 1.14402 0.00086 0.00000 0.02224 0.02232 1.16634 D51 -3.08896 0.00210 0.00000 0.01406 0.01410 -3.07485 D52 1.14223 -0.00190 0.00000 0.00919 0.00920 1.15144 D53 -3.09451 -0.00156 0.00000 0.01592 0.01594 -3.07857 D54 -1.04430 -0.00032 0.00000 0.00774 0.00772 -1.03658 D55 -0.31360 -0.00581 0.00000 -0.00475 -0.00497 -0.31857 D56 1.86812 -0.00142 0.00000 0.04338 0.04309 1.91120 D57 -2.35777 -0.00618 0.00000 0.03058 0.03018 -2.32759 D58 -2.51370 -0.00125 0.00000 0.00817 0.00827 -2.50543 D59 -0.33198 0.00314 0.00000 0.05631 0.05633 -0.27565 D60 1.72532 -0.00163 0.00000 0.04351 0.04342 1.76874 D61 1.72363 -0.00146 0.00000 0.00205 0.00212 1.72574 D62 -2.37784 0.00293 0.00000 0.05019 0.05017 -2.32767 D63 -0.32054 -0.00183 0.00000 0.03739 0.03727 -0.28327 D64 2.70082 0.00044 0.00000 -0.00088 -0.00070 2.70012 D65 -1.53960 -0.00185 0.00000 -0.00799 -0.00791 -1.54752 D66 0.57350 -0.00511 0.00000 -0.03855 -0.03914 0.53437 D67 -1.44239 0.00026 0.00000 -0.00463 -0.00460 -1.44699 D68 0.60037 -0.00204 0.00000 -0.01174 -0.01181 0.58856 D69 2.71347 -0.00529 0.00000 -0.04231 -0.04304 2.67044 D70 0.60546 -0.00002 0.00000 -0.00428 -0.00437 0.60108 D71 2.64822 -0.00232 0.00000 -0.01139 -0.01158 2.63663 D72 -1.52186 -0.00557 0.00000 -0.04196 -0.04281 -1.56467 D73 0.98129 0.00333 0.00000 0.01247 0.01295 0.99424 D74 3.02969 0.00346 0.00000 0.02049 0.02107 3.05076 D75 -1.07135 0.00187 0.00000 0.02019 0.02101 -1.05034 D76 -1.14544 -0.00082 0.00000 -0.02385 -0.02412 -1.16956 D77 0.90296 -0.00069 0.00000 -0.01583 -0.01600 0.88696 D78 3.08511 -0.00228 0.00000 -0.01612 -0.01606 3.06904 D79 3.09183 0.00152 0.00000 -0.01707 -0.01720 3.07462 D80 -1.14296 0.00165 0.00000 -0.00905 -0.00909 -1.15205 D81 1.03919 0.00006 0.00000 -0.00935 -0.00915 1.03004 D82 0.31428 0.00448 0.00000 -0.00858 -0.00792 0.30636 D83 2.37265 0.00579 0.00000 -0.02943 -0.02893 2.34372 D84 -1.85288 0.00116 0.00000 -0.04393 -0.04379 -1.89667 D85 -1.72388 0.00040 0.00000 -0.01677 -0.01639 -1.74026 D86 0.33450 0.00171 0.00000 -0.03762 -0.03740 0.29710 D87 2.39215 -0.00292 0.00000 -0.05212 -0.05226 2.33989 D88 2.51075 0.00044 0.00000 -0.02388 -0.02361 2.48713 D89 -1.71407 0.00175 0.00000 -0.04474 -0.04463 -1.75870 D90 0.34359 -0.00288 0.00000 -0.05924 -0.05949 0.28410 Item Value Threshold Converged? Maximum Force 0.027411 0.000450 NO RMS Force 0.007007 0.000300 NO Maximum Displacement 0.571676 0.001800 NO RMS Displacement 0.140816 0.001200 NO Predicted change in Energy= 2.512371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688441 0.294978 0.955953 2 6 0 0.636035 0.213650 1.038360 3 6 0 -1.743791 -0.654517 1.211103 4 1 0 -1.755348 -0.991153 2.228337 5 6 0 1.610870 -0.811496 1.345145 6 1 0 1.681494 -1.054415 2.382014 7 6 0 -1.380127 1.431584 0.181484 8 1 0 -1.811691 2.171497 0.875073 9 1 0 -0.632603 1.973584 -0.432511 10 6 0 -2.506580 0.832305 -0.697878 11 1 0 -2.716825 1.485775 -1.559350 12 1 0 -3.434013 0.795470 -0.091112 13 6 0 -2.173740 -0.597667 -1.166717 14 1 0 -2.925309 -0.991160 -1.861864 15 1 0 -1.210324 -0.561689 -1.716852 16 6 0 -1.976843 -1.519857 0.077135 17 1 0 -2.777405 -2.259798 0.228995 18 1 0 -1.009658 -2.122929 -0.113492 19 6 0 1.486470 1.240381 0.246979 20 1 0 1.991181 1.952031 0.917434 21 1 0 0.818997 1.842096 -0.402861 22 6 0 2.542396 0.475751 -0.591073 23 1 0 2.845750 1.070344 -1.467231 24 1 0 3.447847 0.340966 0.033937 25 6 0 2.040467 -0.915581 -1.022058 26 1 0 1.096207 -0.782506 -1.588170 27 1 0 2.746922 -1.422186 -1.690424 28 6 0 1.722382 -1.759370 0.256611 29 1 0 0.700837 -2.259389 0.073000 30 1 0 2.435429 -2.576199 0.450243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329527 0.000000 3 C 1.442362 2.539120 0.000000 4 H 2.100329 2.930240 1.071551 0.000000 5 C 2.581199 1.447531 3.361006 3.484785 0.000000 6 H 3.077516 2.122823 3.641913 3.440857 1.067284 7 C 1.539514 2.506493 2.354610 3.193752 3.915556 8 H 2.188505 3.138661 2.846732 3.440473 4.564333 9 H 2.179144 2.621120 3.292890 4.138881 3.993733 10 C 2.515851 3.643252 2.537065 3.528751 4.881539 11 H 3.443702 4.428100 3.633601 4.626681 5.695831 12 H 2.980772 4.263744 2.579744 3.374876 5.485984 13 C 2.740193 3.662709 2.417048 3.443295 4.547357 14 H 3.820709 4.748266 3.309447 4.254239 5.558246 15 H 2.854842 3.406080 2.977604 4.005746 4.171015 16 C 2.392891 3.279654 1.445341 2.226265 3.870569 17 H 3.379218 4.292387 2.147049 2.579036 4.753980 18 H 2.663300 3.081342 2.109440 2.705759 3.273323 19 C 2.475211 1.550387 3.867139 4.406235 2.330589 20 H 3.150823 2.207490 4.564028 4.941384 2.822172 21 H 2.551924 2.182298 3.925027 4.645185 3.274773 22 C 3.586681 2.521500 4.785055 5.345230 2.504733 23 H 4.354712 3.448877 5.586816 6.251167 3.602182 24 H 4.238055 2.988538 5.415701 5.801996 2.534151 25 C 3.581190 2.737318 4.401793 4.997898 2.408119 26 H 3.289149 2.846532 3.989725 4.768713 2.978264 27 H 4.664085 3.818124 5.401360 5.984389 3.298218 28 C 3.243685 2.384132 3.761132 4.070929 1.447690 29 H 3.038831 2.655568 3.138009 3.505245 2.131410 30 H 4.272934 3.371492 4.662366 4.820436 2.143577 6 7 8 9 10 6 H 0.000000 7 C 4.516198 0.000000 8 H 4.987957 1.102173 0.000000 9 H 4.737655 1.108849 1.771777 0.000000 10 C 5.530408 1.549616 2.179559 2.210142 0.000000 11 H 6.429006 2.195495 2.686242 2.419030 1.101526 12 H 5.975520 2.167349 2.336428 3.058171 1.108898 13 C 5.259748 2.562289 3.459516 3.086340 1.541237 14 H 6.263955 3.525981 4.328206 4.011142 2.203457 15 H 5.040446 2.757834 3.814449 2.900156 2.159122 16 C 4.348854 3.012966 3.780222 3.777678 2.532575 17 H 5.096098 3.947271 4.581091 4.791586 3.239374 18 H 3.822509 3.585920 4.479131 4.126181 3.363881 19 C 3.140461 2.873713 3.484156 2.343025 4.123558 20 H 3.358514 3.489729 3.809435 2.950772 4.908449 21 H 4.109647 2.312168 2.943151 1.457844 3.488004 22 C 3.452797 4.110553 4.897266 3.514152 5.062677 23 H 4.548272 4.550471 5.328291 3.739710 5.412578 24 H 3.252777 4.951823 5.632148 4.419625 6.019316 25 C 3.425762 4.319509 5.288504 3.979968 4.882196 26 H 4.022295 3.763787 4.821780 3.452588 4.047259 27 H 4.225535 5.355425 6.346439 4.953261 5.802342 28 C 2.239637 4.451223 5.322018 4.467190 5.050935 29 H 2.783020 4.238568 5.156440 4.466729 4.521101 30 H 2.572156 5.540128 6.384287 5.558111 6.112245 11 12 13 14 15 11 H 0.000000 12 H 1.773866 0.000000 13 C 2.188568 2.164727 0.000000 14 H 2.504034 2.566396 1.096777 0.000000 15 H 2.546853 3.070782 1.110006 1.773879 0.000000 16 C 3.501354 2.740874 1.560888 2.222347 2.173483 17 H 4.151044 3.141380 2.252799 2.450104 3.020867 18 H 4.245900 3.794081 2.188789 2.829739 2.246887 19 C 4.581564 4.952112 4.332909 5.375015 3.791673 20 H 5.340147 5.638044 5.309540 6.368575 4.848493 21 H 3.737173 4.390980 3.936038 4.916894 3.409237 22 C 5.442161 6.005802 4.870887 5.801942 4.052970 23 H 5.578826 6.434647 5.297910 6.140899 4.379221 24 H 6.469337 6.897986 5.824504 6.781278 5.057529 25 C 5.356027 5.810705 4.228657 5.036856 3.342996 26 H 4.436794 5.025344 3.302172 4.036215 2.320647 27 H 6.190796 6.758681 5.016675 5.691167 4.049809 28 C 5.790961 5.765113 4.307573 5.165182 3.732259 29 H 5.326465 5.143548 3.544209 4.301283 3.120624 30 H 6.861765 6.790550 5.270066 6.049438 4.695324 16 17 18 19 20 16 C 0.000000 17 H 1.100670 0.000000 18 H 1.155630 1.805812 0.000000 19 C 4.431963 5.516539 4.203861 0.000000 20 H 5.339038 6.399442 5.164605 1.100313 0.000000 21 H 4.398845 5.491710 4.375973 1.108996 1.768977 22 C 4.985226 6.037882 4.426998 1.549829 2.181475 23 H 5.687847 6.751807 5.185921 2.194327 2.682217 24 H 5.735136 6.749502 5.095279 2.168255 2.344776 25 C 4.208581 5.155962 3.403887 2.562330 3.462262 26 H 3.572193 4.526516 2.899324 2.759012 3.815327 27 H 5.044578 5.907957 4.133964 3.525838 4.330983 28 C 3.711313 4.527612 2.780862 3.009028 3.779343 29 H 2.777930 3.481737 1.726034 3.591083 4.484877 30 H 4.552276 5.227112 3.520210 3.938035 4.573892 21 22 23 24 25 21 H 0.000000 22 C 2.207358 0.000000 23 H 2.415826 1.101461 0.000000 24 H 3.058600 1.108443 1.774266 0.000000 25 C 3.078989 1.540612 2.188733 2.162117 0.000000 26 H 2.893153 2.160758 2.551191 3.069793 1.108972 27 H 4.003780 2.202855 2.504453 2.563869 1.096559 28 C 3.771149 2.527203 3.498695 2.727311 1.564658 29 H 4.130688 3.363529 4.249716 3.782782 2.190796 30 H 4.781419 3.226480 4.140331 3.115790 2.254177 26 27 28 29 30 26 H 0.000000 27 H 1.773276 0.000000 28 C 2.179352 2.225831 0.000000 29 H 2.257651 2.827904 1.152079 0.000000 30 H 3.027537 2.451781 1.101426 1.803189 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 -0.647931 0.317086 0.936128 2 6 0 0.681241 0.328146 0.964839 3 6 0 -1.621242 -0.728543 1.135457 4 1 0 -1.566692 -1.158036 2.115652 5 6 0 1.738722 -0.644939 1.138569 6 1 0 1.869281 -0.977036 2.144432 7 6 0 -1.450508 1.465496 0.298061 8 1 0 -1.904879 2.103349 1.073608 9 1 0 -0.769644 2.116729 -0.286632 10 6 0 -2.566559 0.867520 -0.595339 11 1 0 -2.858381 1.580473 -1.382675 12 1 0 -3.463143 0.705002 0.036625 13 6 0 -2.151949 -0.483727 -1.209865 14 1 0 -2.901507 -0.866333 -1.913211 15 1 0 -1.217106 -0.324613 -1.786809 16 6 0 -1.838426 -1.499965 -0.067351 17 1 0 -2.577070 -2.308821 0.040499 18 1 0 -0.839287 -2.008410 -0.347857 19 6 0 1.422677 1.484832 0.246474 20 1 0 1.902449 2.167076 0.964145 21 1 0 0.687626 2.092428 -0.319565 22 6 0 2.495082 0.882728 -0.696599 23 1 0 2.718709 1.577153 -1.521816 24 1 0 3.432881 0.758897 -0.118806 25 6 0 2.076574 -0.496350 -1.241098 26 1 0 1.102652 -0.382597 -1.759128 27 1 0 2.789255 -0.884263 -1.978697 28 6 0 1.872703 -1.476648 -0.038765 29 1 0 0.882824 -2.032761 -0.234128 30 1 0 2.649723 -2.252062 0.051299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5751273 0.7320111 0.6734303 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 421.8891277517 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.019430 -0.005005 -0.000183 Ang= -2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212718715230 A.U. after 27 cycles NFock= 26 Conv=0.68D-08 -V/T= 1.0049 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 -0.043339172 0.019116147 -0.027400470 2 6 0.036981394 0.043480229 -0.013790850 3 6 0.067052189 -0.026752389 0.040702773 4 1 -0.014549536 -0.005284715 0.005406780 5 6 -0.059166555 -0.032075418 0.032853595 6 1 0.027589805 0.005565478 0.004207810 7 6 -0.002068615 -0.005869465 -0.005400879 8 1 0.001524488 -0.000763505 0.002125741 9 1 -0.003634464 0.002950937 -0.004068359 10 6 -0.001962227 0.001814356 -0.000667100 11 1 0.001005801 0.000264832 -0.000136869 12 1 -0.001797400 0.000953825 -0.001428854 13 6 0.005582692 -0.002489911 0.001098403 14 1 -0.001966663 0.000024275 0.001561113 15 1 -0.001800499 -0.000806486 -0.002334950 16 6 -0.016850942 0.001196140 -0.025138581 17 1 -0.001892256 0.001737813 -0.003148948 18 1 -0.003812883 0.001122013 0.004481560 19 6 0.005901971 0.000846044 0.012290556 20 1 0.000015188 0.000828070 0.001694531 21 1 0.003411996 0.001732540 -0.003175918 22 6 0.001157623 0.002324750 -0.002379335 23 1 -0.000945645 0.000326191 -0.000325542 24 1 0.002240868 0.001197400 -0.001302163 25 6 -0.004930784 -0.001118169 0.003005780 26 1 0.001381557 -0.001239943 -0.001971554 27 1 0.001901219 -0.000583814 0.001992758 28 6 -0.001143058 -0.010724615 -0.016309239 29 1 0.002809311 0.000819893 0.000688503 30 1 0.001304595 0.001407498 -0.003130292 ------------------------------------------------------------------- Cartesian Forces: Max 0.067052189 RMS 0.015578728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058066689 RMS 0.008981066 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06033 -0.00023 0.00141 0.00214 0.00242 Eigenvalues --- 0.00345 0.00650 0.01314 0.01599 0.01646 Eigenvalues --- 0.01918 0.02708 0.02898 0.03060 0.03071 Eigenvalues --- 0.03156 0.03172 0.03306 0.03352 0.03465 Eigenvalues --- 0.03491 0.03833 0.04135 0.04209 0.04399 Eigenvalues --- 0.04550 0.04662 0.04890 0.05978 0.06046 Eigenvalues --- 0.06655 0.06693 0.06846 0.06858 0.07011 Eigenvalues --- 0.07178 0.07383 0.07454 0.07503 0.07600 Eigenvalues --- 0.08813 0.08862 0.09517 0.09595 0.09933 Eigenvalues --- 0.12327 0.12567 0.13896 0.15130 0.16100 Eigenvalues --- 0.16318 0.17164 0.21350 0.23847 0.24569 Eigenvalues --- 0.24699 0.24798 0.25351 0.25399 0.25404 Eigenvalues --- 0.25419 0.25446 0.25462 0.25475 0.25636 Eigenvalues --- 0.26192 0.26278 0.27123 0.27442 0.27552 Eigenvalues --- 0.29040 0.31575 0.31681 0.34669 0.34683 Eigenvalues --- 0.34791 0.35042 0.38612 0.40899 0.41915 Eigenvalues --- 0.47390 0.50035 0.53913 0.76288 Eigenvectors required to have negative eigenvalues: D5 D6 D16 D32 D18 1 0.29144 0.21745 0.20003 -0.19355 0.19321 D15 D33 D11 D17 D19 1 0.17137 -0.16870 -0.16787 0.16455 -0.16428 RFO step: Lambda0=4.114513835D-03 Lambda=-7.51348000D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.11452221 RMS(Int)= 0.00546513 Iteration 2 RMS(Cart)= 0.01278141 RMS(Int)= 0.00156153 Iteration 3 RMS(Cart)= 0.00007772 RMS(Int)= 0.00156088 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00156088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51244 0.01855 0.00000 -0.00987 -0.00987 2.50257 R2 2.72567 0.00064 0.00000 0.04265 0.04318 2.76884 R3 2.90926 0.00401 0.00000 -0.03249 -0.03167 2.87759 R4 2.73544 0.00828 0.00000 0.03390 0.03362 2.76905 R5 2.92981 -0.00047 0.00000 -0.02518 -0.02555 2.90426 R6 2.02494 0.00695 0.00000 0.00217 0.00217 2.02711 R7 2.73130 0.01937 0.00000 0.00584 0.00761 2.73890 R8 2.01687 0.00465 0.00000 0.00599 0.00599 2.02287 R9 2.73574 0.01351 0.00000 0.01377 0.01324 2.74898 R10 2.08280 0.00023 0.00000 0.00165 0.00165 2.08445 R11 2.09542 0.00124 0.00000 -0.00136 -0.00136 2.09407 R12 2.92835 0.00202 0.00000 0.00492 0.00399 2.93234 R13 2.08158 0.00007 0.00000 0.00020 0.00020 2.08178 R14 2.09551 0.00069 0.00000 0.00055 0.00055 2.09606 R15 2.91252 0.00379 0.00000 0.01050 0.00857 2.92108 R16 2.07261 0.00035 0.00000 0.00153 0.00153 2.07414 R17 2.09761 -0.00043 0.00000 -0.00067 -0.00067 2.09694 R18 2.94965 -0.00026 0.00000 0.00232 0.00222 2.95187 R19 2.07996 -0.00023 0.00000 -0.00121 -0.00121 2.07875 R20 2.18382 -0.00452 0.00000 0.00038 0.00038 2.18420 R21 2.07929 0.00158 0.00000 0.00301 0.00301 2.08230 R22 2.09570 0.00075 0.00000 -0.00094 -0.00094 2.09476 R23 2.92875 0.00325 0.00000 -0.00425 -0.00397 2.92479 R24 2.08146 0.00017 0.00000 0.00057 0.00057 2.08203 R25 2.09465 0.00095 0.00000 0.00118 0.00118 2.09584 R26 2.91133 0.00981 0.00000 -0.00442 -0.00374 2.90759 R27 2.09565 -0.00032 0.00000 0.00039 0.00039 2.09604 R28 2.07220 0.00028 0.00000 0.00204 0.00204 2.07423 R29 2.95677 0.00085 0.00000 -0.00771 -0.00753 2.94925 R30 2.17711 -0.00296 0.00000 0.00287 0.00287 2.17999 R31 2.08139 -0.00075 0.00000 -0.00038 -0.00038 2.08102 A1 2.31539 -0.04941 0.00000 -0.13428 -0.13736 2.17803 A2 2.12225 0.03817 0.00000 0.10074 0.10080 2.22305 A3 1.81962 0.01101 0.00000 0.05151 0.05158 1.87120 A4 2.38524 -0.05807 0.00000 -0.17002 -0.16814 2.21710 A5 2.06496 0.04366 0.00000 0.05720 0.05672 2.12169 A6 1.78010 0.01353 0.00000 0.08893 0.08537 1.86546 A7 1.96344 0.01084 0.00000 0.05744 0.05426 2.01769 A8 1.95338 -0.00127 0.00000 0.01265 0.00866 1.96203 A9 2.15912 0.00138 0.00000 0.02947 0.02383 2.18295 A10 1.99506 0.01196 0.00000 0.01595 0.01611 2.01117 A11 1.93501 -0.00743 0.00000 0.04532 0.03988 1.97489 A12 2.18507 0.00406 0.00000 -0.00399 -0.00417 2.18089 A13 1.93369 -0.00333 0.00000 0.00623 0.00627 1.93996 A14 1.91404 0.00571 0.00000 0.00431 0.00389 1.91793 A15 1.90345 -0.00051 0.00000 -0.01940 -0.01884 1.88461 A16 1.85905 -0.00014 0.00000 0.00089 0.00094 1.86000 A17 1.90932 0.00218 0.00000 0.00183 0.00042 1.90974 A18 1.94428 -0.00397 0.00000 0.00693 0.00802 1.95230 A19 1.93171 0.00000 0.00000 -0.00445 -0.00389 1.92781 A20 1.88631 -0.00033 0.00000 -0.00518 -0.00546 1.88085 A21 1.95460 0.00098 0.00000 0.01927 0.01882 1.97341 A22 1.86294 -0.00025 0.00000 0.00185 0.00174 1.86468 A23 1.93235 -0.00091 0.00000 -0.00588 -0.00558 1.92678 A24 1.89257 0.00048 0.00000 -0.00653 -0.00659 1.88598 A25 1.95810 -0.00233 0.00000 -0.01497 -0.01492 1.94318 A26 1.88402 -0.00042 0.00000 0.00251 0.00284 1.88686 A27 1.91027 0.00458 0.00000 0.02112 0.02042 1.93069 A28 1.86739 0.00052 0.00000 0.00188 0.00176 1.86914 A29 1.96010 -0.00142 0.00000 -0.00835 -0.00762 1.95249 A30 1.88033 -0.00100 0.00000 -0.00193 -0.00230 1.87803 A31 1.86693 0.00292 0.00000 -0.00303 -0.00048 1.86645 A32 1.99492 0.00074 0.00000 0.00455 0.00378 1.99870 A33 1.88274 -0.00261 0.00000 0.00917 0.00829 1.89103 A34 1.99916 -0.00288 0.00000 -0.00746 -0.00763 1.99152 A35 1.85714 0.00120 0.00000 0.00501 0.00366 1.86080 A36 1.85529 0.00052 0.00000 -0.00698 -0.00661 1.84868 A37 1.94862 0.00007 0.00000 -0.00314 -0.00228 1.94634 A38 1.90527 0.00653 0.00000 -0.00335 -0.00276 1.90251 A39 1.89971 -0.00685 0.00000 0.00817 0.00576 1.90547 A40 1.85689 -0.00107 0.00000 0.00069 0.00037 1.85726 A41 1.91353 0.00720 0.00000 -0.00855 -0.00831 1.90522 A42 1.94003 -0.00576 0.00000 0.00603 0.00714 1.94717 A43 1.92991 -0.00055 0.00000 -0.00292 -0.00250 1.92741 A44 1.88771 0.00223 0.00000 -0.00326 -0.00381 1.88390 A45 1.95504 -0.00250 0.00000 0.01103 0.01119 1.96623 A46 1.86418 -0.00090 0.00000 0.00085 0.00087 1.86505 A47 1.93341 0.00010 0.00000 -0.00295 -0.00293 1.93048 A48 1.89026 0.00181 0.00000 -0.00327 -0.00341 1.88685 A49 1.88793 -0.00301 0.00000 0.00037 0.00104 1.88897 A50 1.95826 -0.00205 0.00000 -0.01220 -0.01208 1.94619 A51 1.90143 0.00920 0.00000 0.02120 0.01981 1.92124 A52 1.86800 0.00142 0.00000 0.00122 0.00098 1.86899 A53 1.88472 -0.00059 0.00000 -0.00217 -0.00241 1.88231 A54 1.96052 -0.00514 0.00000 -0.00838 -0.00736 1.95316 A55 1.85151 -0.00454 0.00000 0.03718 0.03397 1.88548 A56 1.91315 0.00301 0.00000 -0.00939 -0.00897 1.90418 A57 1.98586 0.00177 0.00000 -0.00693 -0.00552 1.98034 A58 1.85884 0.00322 0.00000 -0.00724 -0.00660 1.85224 A59 1.99544 -0.00264 0.00000 -0.01076 -0.00969 1.98574 A60 1.85478 -0.00033 0.00000 -0.00409 -0.00466 1.85012 D1 0.05678 -0.00156 0.00000 0.02163 0.01860 0.07538 D2 2.78285 0.00368 0.00000 -0.03702 -0.03844 2.74441 D3 -2.80105 -0.00380 0.00000 -0.08777 -0.08635 -2.88740 D4 -0.07498 0.00144 0.00000 -0.14642 -0.14339 -0.21837 D5 1.06931 -0.00760 0.00000 -0.00370 0.00262 1.07193 D6 -1.45274 -0.02209 0.00000 -0.14228 -0.13689 -1.58963 D7 -2.32088 -0.00040 0.00000 0.10394 0.10269 -2.21818 D8 1.44025 -0.01489 0.00000 -0.03464 -0.03681 1.40344 D9 -1.83266 -0.00423 0.00000 0.05146 0.05661 -1.77606 D10 0.21458 -0.00290 0.00000 0.05892 0.06398 0.27856 D11 2.34801 -0.00452 0.00000 0.05779 0.06429 2.41230 D12 1.52298 0.00461 0.00000 -0.00034 -0.00393 1.51905 D13 -2.71296 0.00594 0.00000 0.00711 0.00344 -2.70952 D14 -0.57954 0.00432 0.00000 0.00599 0.00376 -0.57578 D15 -1.31316 -0.00152 0.00000 0.02117 0.02173 -1.29143 D16 1.27177 0.01228 0.00000 0.10351 0.10575 1.37752 D17 2.20024 -0.01420 0.00000 0.06835 0.06723 2.26747 D18 -1.49801 -0.00041 0.00000 0.15069 0.15125 -1.34676 D19 1.92028 0.01098 0.00000 0.03865 0.04080 1.96108 D20 -0.12779 0.00816 0.00000 0.04178 0.04342 -0.08438 D21 -2.24817 0.01544 0.00000 0.03142 0.03280 -2.21537 D22 -1.50845 -0.00453 0.00000 -0.05939 -0.06158 -1.57002 D23 2.72666 -0.00735 0.00000 -0.05626 -0.05896 2.66770 D24 0.60629 -0.00008 0.00000 -0.06662 -0.06958 0.53670 D25 -0.90721 0.01186 0.00000 0.05826 0.05937 -0.84785 D26 -3.13946 0.01276 0.00000 0.06722 0.06707 -3.07240 D27 1.08457 0.01344 0.00000 0.06695 0.06737 1.15193 D28 2.93527 -0.00829 0.00000 -0.10918 -0.10767 2.82760 D29 0.70302 -0.00740 0.00000 -0.10022 -0.09997 0.60305 D30 -1.35613 -0.00672 0.00000 -0.10048 -0.09967 -1.45580 D31 0.95731 -0.00554 0.00000 -0.13263 -0.13296 0.82435 D32 -1.04320 -0.00835 0.00000 -0.13917 -0.13870 -1.18191 D33 -3.11704 -0.01119 0.00000 -0.12292 -0.12314 3.04300 D34 -2.81438 0.01248 0.00000 -0.02882 -0.02929 -2.84367 D35 1.46829 0.00966 0.00000 -0.03536 -0.03503 1.43326 D36 -0.60554 0.00682 0.00000 -0.01911 -0.01947 -0.62502 D37 -2.70638 -0.00271 0.00000 0.01374 0.01346 -2.69291 D38 1.54257 -0.00222 0.00000 0.01701 0.01667 1.55924 D39 -0.54098 -0.00319 0.00000 0.01682 0.01705 -0.52393 D40 1.45939 0.00035 0.00000 0.01703 0.01713 1.47652 D41 -0.57485 0.00084 0.00000 0.02030 0.02034 -0.55450 D42 -2.65840 -0.00013 0.00000 0.02011 0.02073 -2.63768 D43 -0.59128 0.00155 0.00000 0.01063 0.01084 -0.58044 D44 -2.62552 0.00204 0.00000 0.01390 0.01405 -2.61147 D45 1.57411 0.00107 0.00000 0.01372 0.01443 1.58854 D46 -3.05187 -0.00063 0.00000 -0.01321 -0.01395 -3.06582 D47 -0.99869 -0.00161 0.00000 -0.01800 -0.01862 -1.01731 D48 1.04330 -0.00054 0.00000 -0.00741 -0.00842 1.03488 D49 -0.88684 -0.00060 0.00000 -0.00932 -0.00943 -0.89627 D50 1.16634 -0.00158 0.00000 -0.01410 -0.01410 1.15224 D51 -3.07485 -0.00051 0.00000 -0.00351 -0.00390 -3.07875 D52 1.15144 -0.00113 0.00000 -0.01427 -0.01429 1.13715 D53 -3.07857 -0.00211 0.00000 -0.01905 -0.01896 -3.09752 D54 -1.03658 -0.00104 0.00000 -0.00846 -0.00876 -1.04533 D55 -0.31857 -0.00115 0.00000 -0.00154 -0.00217 -0.32075 D56 1.91120 0.00008 0.00000 -0.00350 -0.00319 1.90801 D57 -2.32759 -0.00010 0.00000 -0.01301 -0.01321 -2.34080 D58 -2.50543 -0.00054 0.00000 0.00806 0.00748 -2.49794 D59 -0.27565 0.00069 0.00000 0.00611 0.00647 -0.26918 D60 1.76874 0.00050 0.00000 -0.00341 -0.00355 1.76519 D61 1.72574 0.00027 0.00000 0.01178 0.01111 1.73685 D62 -2.32767 0.00150 0.00000 0.00983 0.01010 -2.31757 D63 -0.28327 0.00132 0.00000 0.00031 0.00008 -0.28319 D64 2.70012 -0.00051 0.00000 0.02520 0.02539 2.72551 D65 -1.54752 -0.00060 0.00000 0.02270 0.02285 -1.52466 D66 0.53437 0.00158 0.00000 0.02319 0.02291 0.55727 D67 -1.44699 -0.00027 0.00000 0.02115 0.02100 -1.42600 D68 0.58856 -0.00035 0.00000 0.01865 0.01846 0.60702 D69 2.67044 0.00182 0.00000 0.01914 0.01851 2.68895 D70 0.60108 -0.00059 0.00000 0.02032 0.02056 0.62164 D71 2.63663 -0.00067 0.00000 0.01782 0.01802 2.65465 D72 -1.56467 0.00150 0.00000 0.01831 0.01807 -1.54660 D73 0.99424 -0.00061 0.00000 0.00605 0.00666 1.00090 D74 3.05076 -0.00198 0.00000 0.00063 0.00149 3.05224 D75 -1.05034 -0.00326 0.00000 -0.00312 -0.00203 -1.05237 D76 -1.16956 0.00185 0.00000 0.00399 0.00391 -1.16565 D77 0.88696 0.00048 0.00000 -0.00142 -0.00127 0.88569 D78 3.06904 -0.00080 0.00000 -0.00517 -0.00478 3.06426 D79 3.07462 0.00180 0.00000 0.00656 0.00650 3.08112 D80 -1.15205 0.00043 0.00000 0.00114 0.00132 -1.15073 D81 1.03004 -0.00084 0.00000 -0.00261 -0.00219 1.02785 D82 0.30636 -0.00314 0.00000 0.03648 0.03715 0.34351 D83 2.34372 -0.00035 0.00000 0.04005 0.03998 2.38371 D84 -1.89667 -0.00012 0.00000 0.02417 0.02466 -1.87200 D85 -1.74026 -0.00423 0.00000 0.02575 0.02638 -1.71388 D86 0.29710 -0.00143 0.00000 0.02932 0.02922 0.32631 D87 2.33989 -0.00120 0.00000 0.01344 0.01390 2.35379 D88 2.48713 -0.00260 0.00000 0.03052 0.03095 2.51808 D89 -1.75870 0.00020 0.00000 0.03409 0.03378 -1.72492 D90 0.28410 0.00043 0.00000 0.01821 0.01846 0.30256 Item Value Threshold Converged? Maximum Force 0.058067 0.000450 NO RMS Force 0.008981 0.000300 NO Maximum Displacement 0.522352 0.001800 NO RMS Displacement 0.118207 0.001200 NO Predicted change in Energy=-3.497228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663438 0.404175 0.865240 2 6 0 0.653838 0.342137 0.986545 3 6 0 -1.584620 -0.690458 1.181536 4 1 0 -1.578003 -1.021757 2.201773 5 6 0 1.451050 -0.827528 1.365359 6 1 0 1.405077 -1.095176 2.400793 7 6 0 -1.478874 1.498208 0.189263 8 1 0 -1.925740 2.178892 0.933365 9 1 0 -0.820318 2.118245 -0.450905 10 6 0 -2.607019 0.817589 -0.630437 11 1 0 -2.920775 1.464817 -1.464851 12 1 0 -3.486735 0.702456 0.035250 13 6 0 -2.215096 -0.583310 -1.153205 14 1 0 -3.001697 -1.005808 -1.791528 15 1 0 -1.307474 -0.475183 -1.782381 16 6 0 -1.856509 -1.533030 0.034012 17 1 0 -2.597586 -2.325566 0.214984 18 1 0 -0.878503 -2.074509 -0.259671 19 6 0 1.579901 1.274320 0.189425 20 1 0 2.099571 1.988122 0.848686 21 1 0 0.968097 1.880640 -0.508314 22 6 0 2.629360 0.423839 -0.566079 23 1 0 3.013223 0.973955 -1.440096 24 1 0 3.489881 0.259802 0.114090 25 6 0 2.084616 -0.951747 -0.988451 26 1 0 1.185633 -0.790600 -1.617848 27 1 0 2.811607 -1.502163 -1.599461 28 6 0 1.647881 -1.764587 0.270224 29 1 0 0.636378 -2.250492 0.002736 30 1 0 2.326860 -2.594782 0.520154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324304 0.000000 3 C 1.465209 2.472846 0.000000 4 H 2.157784 2.884112 1.072701 0.000000 5 C 2.497653 1.465320 3.044318 3.148409 0.000000 6 H 2.980727 2.151819 3.254024 2.990613 1.070455 7 C 1.522757 2.553550 2.405421 3.226492 3.921314 8 H 2.178915 3.167131 2.900194 3.460338 4.541794 9 H 2.166768 2.719183 3.337339 4.179761 4.139505 10 C 2.487059 3.670677 2.569581 3.530365 4.812227 11 H 3.413188 4.477456 3.665226 4.629279 5.690148 12 H 2.957847 4.263700 2.621493 3.363033 5.337768 13 C 2.730731 3.696724 2.420743 3.442965 4.454598 14 H 3.809714 4.785142 3.308574 4.239530 5.461198 15 H 2.863206 3.490230 2.984620 4.030560 4.200222 16 C 2.422214 3.274967 1.449366 2.244583 3.634580 17 H 3.408114 4.275944 2.152650 2.585884 4.467542 18 H 2.730485 3.121106 2.119262 2.767001 3.102016 19 C 2.499290 1.536867 3.854715 4.392480 2.411884 20 H 3.184868 2.195090 4.567148 4.941130 2.935202 21 H 2.593937 2.168030 3.997812 4.717108 3.328373 22 C 3.590484 2.513961 4.696108 5.239528 2.585494 23 H 4.376878 3.443033 5.548277 6.190754 3.681887 24 H 4.223166 2.968349 5.271906 5.628878 2.627697 25 C 3.581410 2.760774 4.270878 4.857696 2.440749 26 H 3.318475 2.889422 3.939654 4.720235 2.995218 27 H 4.667420 3.839900 5.264942 5.826564 3.331126 28 C 3.224867 2.437114 3.526089 3.832624 1.454697 29 H 3.079073 2.773069 2.959072 3.353959 2.131962 30 H 4.249084 3.412040 4.400403 4.533234 2.145834 6 7 8 9 10 6 H 0.000000 7 C 4.464715 0.000000 8 H 4.895632 1.103045 0.000000 9 H 4.838454 1.108132 1.772523 0.000000 10 C 5.379957 1.551729 2.182376 2.217259 0.000000 11 H 6.341117 2.194604 2.692849 2.422184 1.101633 12 H 5.723382 2.165282 2.328772 3.057873 1.109187 13 C 5.098879 2.583982 3.473796 3.120422 1.545770 14 H 6.083026 3.537318 4.327244 4.039232 2.197426 15 H 5.024069 2.794822 3.847290 2.955676 2.164960 16 C 4.053556 3.058613 3.819947 3.826309 2.555418 17 H 4.723657 3.984147 4.610595 4.832137 3.254880 18 H 3.640316 3.650520 4.539984 4.197516 3.389611 19 C 3.245801 3.066958 3.696109 2.623601 4.290813 20 H 3.521091 3.671529 4.030719 3.198690 5.070498 21 H 4.184416 2.573039 3.246796 1.805042 3.731815 22 C 3.550859 4.313049 5.106611 3.845068 5.251556 23 H 4.649716 4.807139 5.610574 4.121157 5.680415 24 H 3.378074 5.121311 5.803712 4.727668 6.167466 25 C 3.459670 4.481936 5.438496 4.260569 5.026943 26 H 4.036136 3.950176 5.000721 3.721152 4.236208 27 H 4.259812 5.532629 6.512129 5.255227 5.973421 28 C 2.246417 4.519843 5.362980 4.657082 5.057963 29 H 2.770620 4.308345 5.200958 4.627485 4.509285 30 H 2.575909 5.598720 6.406506 5.749809 6.108297 11 12 13 14 15 11 H 0.000000 12 H 1.775333 0.000000 13 C 2.188591 2.163951 0.000000 14 H 2.493443 2.547655 1.097589 0.000000 15 H 2.543062 3.072425 1.109654 1.775398 0.000000 16 C 3.516581 2.766773 1.562062 2.218561 2.172502 17 H 4.158522 3.160982 2.248043 2.435397 3.012934 18 H 4.260301 3.821176 2.192843 2.827836 2.249556 19 C 4.798855 5.101138 4.433448 5.487642 3.909696 20 H 5.552493 5.789770 5.407050 6.477445 4.959672 21 H 4.026313 4.639947 4.076721 5.073213 3.514452 22 C 5.717991 6.151897 4.982753 5.937543 4.217380 23 H 5.954317 6.670818 5.462848 6.342100 4.570075 24 H 6.711306 6.991089 5.904544 6.882858 5.210703 25 C 5.578591 5.901212 4.318613 5.149605 3.516207 26 H 4.687526 5.176193 3.438579 4.196453 2.518361 27 H 6.456105 6.870352 5.129443 5.837616 4.249115 28 C 5.857658 5.701385 4.283008 5.142484 3.822286 29 H 5.348895 5.071590 3.499515 4.243137 3.180712 30 H 6.925191 6.701105 5.241710 6.021813 4.796119 16 17 18 19 20 16 C 0.000000 17 H 1.100027 0.000000 18 H 1.155831 1.800992 0.000000 19 C 4.440077 5.514638 4.178528 0.000000 20 H 5.358431 6.408804 5.157747 1.101905 0.000000 21 H 4.463817 5.561422 4.372066 1.108498 1.770095 22 C 4.930767 5.957369 4.317491 1.547730 2.174676 23 H 5.672059 6.716197 5.082525 2.190883 2.664923 24 H 5.639552 6.614496 4.967040 2.164011 2.336596 25 C 4.112881 5.025798 3.251428 2.568561 3.466717 26 H 3.540406 4.475280 2.784551 2.772288 3.826274 27 H 4.945755 5.764509 3.967308 3.525063 4.322327 28 C 3.519967 4.282725 2.599896 3.040741 3.823803 29 H 2.594267 3.241791 1.547480 3.653682 4.563159 30 H 4.343298 4.941232 3.339636 3.954400 4.600283 21 22 23 24 25 21 H 0.000000 22 C 2.210294 0.000000 23 H 2.423394 1.101764 0.000000 24 H 3.061682 1.109069 1.775587 0.000000 25 C 3.082136 1.538630 2.185091 2.158291 0.000000 26 H 2.900674 2.159960 2.546632 3.067982 1.109179 27 H 4.004059 2.193302 2.489419 2.549673 1.097637 28 C 3.788919 2.540061 3.505562 2.741440 1.560675 29 H 4.175819 3.383426 4.257724 3.802165 2.183250 30 H 4.788882 3.222341 4.129111 3.109044 2.243688 26 27 28 29 30 26 H 0.000000 27 H 1.774951 0.000000 28 C 2.174198 2.217847 0.000000 29 H 2.249279 2.803329 1.153599 0.000000 30 H 3.021344 2.433426 1.101227 1.801107 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 -0.645005 0.455490 0.838393 2 6 0 0.676615 0.500950 0.909346 3 6 0 -1.457777 -0.727862 1.131510 4 1 0 -1.382757 -1.105381 2.132779 5 6 0 1.583595 -0.612692 1.199779 6 1 0 1.601518 -0.932096 2.221314 7 6 0 -1.575622 1.506394 0.248188 8 1 0 -2.048020 2.110199 1.041263 9 1 0 -0.997427 2.210274 -0.382843 10 6 0 -2.674445 0.771187 -0.564166 11 1 0 -3.074379 1.427967 -1.353018 12 1 0 -3.514185 0.549609 0.125787 13 6 0 -2.187518 -0.564573 -1.170839 14 1 0 -2.960702 -1.022216 -1.801275 15 1 0 -1.317951 -0.349305 -1.825701 16 6 0 -1.703518 -1.535275 -0.046775 17 1 0 -2.367697 -2.396124 0.120151 18 1 0 -0.696012 -1.976361 -0.402190 19 6 0 1.488724 1.545855 0.127929 20 1 0 1.972527 2.269518 0.803533 21 1 0 0.800905 2.129884 -0.515953 22 6 0 2.574900 0.825280 -0.706613 23 1 0 2.876140 1.447111 -1.564789 24 1 0 3.472557 0.703565 -0.066745 25 6 0 2.131084 -0.570367 -1.178397 26 1 0 1.197397 -0.457233 -1.766365 27 1 0 2.876770 -1.026822 -1.842029 28 6 0 1.814563 -1.476432 0.052281 29 1 0 0.837539 -2.034047 -0.203222 30 1 0 2.570209 -2.256264 0.235483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5707259 0.7334661 0.6630144 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 420.8614737461 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.026013 0.001386 -0.005677 Ang= 3.06 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) = 0.179258602135 A.U. after 23 cycles NFock= 22 Conv=0.99D-08 -V/T= 1.0041 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 -0.032728667 0.017623081 -0.005835707 2 6 0.033242599 0.023964964 -0.027067523 3 6 0.061487688 -0.025498813 0.026066512 4 1 -0.013794882 -0.001046568 0.001811667 5 6 -0.062512782 -0.022337646 0.020332255 6 1 0.019009746 -0.000004089 0.003263571 7 6 0.004939767 -0.005307295 -0.005825984 8 1 0.001446296 -0.000216122 0.001413756 9 1 -0.001744875 0.000031227 -0.001453382 10 6 -0.001686549 0.000433330 -0.000253104 11 1 0.000901287 0.000087326 -0.000271122 12 1 -0.001604727 0.000871440 -0.001325752 13 6 0.006264753 -0.000093822 0.001340517 14 1 -0.001434566 -0.000420982 0.001561134 15 1 -0.002046176 -0.000346721 -0.001864019 16 6 -0.012811783 0.006835173 -0.013369376 17 1 -0.001752905 0.001381933 -0.002021282 18 1 0.001800921 -0.001379196 0.004368767 19 6 -0.002920674 0.001956183 0.008453130 20 1 -0.000707546 0.000706453 0.001585184 21 1 0.001797901 -0.000078493 -0.001210932 22 6 0.001500572 0.001149177 0.000521528 23 1 -0.000797499 0.000419403 -0.000353421 24 1 0.001962911 0.000907892 -0.001095174 25 6 -0.005948127 -0.000796499 0.002472115 26 1 0.001590840 -0.000935251 -0.001904095 27 1 0.001360833 -0.000801514 0.001507481 28 6 0.005762134 0.002186728 -0.009446905 29 1 -0.001879720 -0.000178338 0.000741289 30 1 0.001303230 0.000887037 -0.002141127 ------------------------------------------------------------------- Cartesian Forces: Max 0.062512782 RMS 0.012996350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051635996 RMS 0.007509493 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06046 -0.00569 0.00166 0.00214 0.00300 Eigenvalues --- 0.00338 0.00729 0.01287 0.01640 0.01677 Eigenvalues --- 0.01856 0.02713 0.02917 0.03060 0.03071 Eigenvalues --- 0.03157 0.03175 0.03306 0.03365 0.03466 Eigenvalues --- 0.03503 0.03859 0.04166 0.04270 0.04553 Eigenvalues --- 0.04790 0.05112 0.05481 0.06038 0.06087 Eigenvalues --- 0.06667 0.06703 0.06849 0.06866 0.07044 Eigenvalues --- 0.07219 0.07388 0.07464 0.07536 0.07605 Eigenvalues --- 0.08866 0.08897 0.09520 0.09641 0.09934 Eigenvalues --- 0.12633 0.13237 0.14252 0.15215 0.16176 Eigenvalues --- 0.16485 0.17299 0.22376 0.23834 0.24583 Eigenvalues --- 0.24704 0.24877 0.25355 0.25399 0.25405 Eigenvalues --- 0.25420 0.25447 0.25462 0.25475 0.25661 Eigenvalues --- 0.26201 0.26286 0.27162 0.27453 0.27563 Eigenvalues --- 0.29312 0.31623 0.31689 0.34690 0.34714 Eigenvalues --- 0.34908 0.35068 0.38915 0.40929 0.41925 Eigenvalues --- 0.47409 0.50068 0.55917 0.79370 Eigenvectors required to have negative eigenvalues: D5 D18 D32 D16 D33 1 0.26573 0.23728 -0.22597 0.21932 -0.19768 D31 D17 D15 D19 D6 1 -0.18295 0.17990 0.16194 -0.15338 0.14635 RFO step: Lambda0=3.428375342D-04 Lambda=-6.64626749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.11722803 RMS(Int)= 0.00504904 Iteration 2 RMS(Cart)= 0.00945187 RMS(Int)= 0.00092338 Iteration 3 RMS(Cart)= 0.00004664 RMS(Int)= 0.00092301 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00092301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50257 -0.00793 0.00000 -0.02492 -0.02492 2.47765 R2 2.76884 -0.00477 0.00000 0.03297 0.03387 2.80272 R3 2.87759 -0.00395 0.00000 -0.03694 -0.03626 2.84133 R4 2.76905 -0.00294 0.00000 0.02142 0.02178 2.79083 R5 2.90426 -0.00656 0.00000 -0.03737 -0.03742 2.86684 R6 2.02711 0.00196 0.00000 -0.00202 -0.00202 2.02509 R7 2.73890 0.00569 0.00000 -0.00389 -0.00266 2.73624 R8 2.02287 0.00234 0.00000 0.00624 0.00624 2.02911 R9 2.74898 0.00274 0.00000 -0.00207 -0.00160 2.74738 R10 2.08445 0.00023 0.00000 0.00238 0.00238 2.08683 R11 2.09407 -0.00018 0.00000 -0.00417 -0.00417 2.08990 R12 2.93234 0.00113 0.00000 0.00344 0.00250 2.93484 R13 2.08178 0.00000 0.00000 -0.00168 -0.00168 2.08010 R14 2.09606 0.00039 0.00000 0.00210 0.00210 2.09816 R15 2.92108 0.00266 0.00000 0.00867 0.00730 2.92838 R16 2.07414 0.00028 0.00000 0.00202 0.00202 2.07616 R17 2.09694 -0.00065 0.00000 -0.00165 -0.00165 2.09529 R18 2.95187 0.00036 0.00000 0.00133 0.00099 2.95286 R19 2.07875 -0.00015 0.00000 -0.00466 -0.00466 2.07409 R20 2.18420 0.00106 0.00000 0.02908 0.02908 2.21328 R21 2.08230 0.00107 0.00000 0.00420 0.00420 2.08650 R22 2.09476 -0.00027 0.00000 -0.00415 -0.00415 2.09061 R23 2.92479 0.00135 0.00000 0.00007 -0.00043 2.92436 R24 2.08203 0.00021 0.00000 -0.00159 -0.00159 2.08044 R25 2.09584 0.00072 0.00000 0.00383 0.00383 2.09967 R26 2.90759 0.00733 0.00000 0.00663 0.00630 2.91389 R27 2.09604 -0.00034 0.00000 -0.00041 -0.00041 2.09564 R28 2.07423 0.00046 0.00000 0.00237 0.00237 2.07660 R29 2.94925 -0.00017 0.00000 -0.00302 -0.00294 2.94631 R30 2.17999 0.00155 0.00000 0.02872 0.02872 2.20871 R31 2.08102 -0.00035 0.00000 -0.00360 -0.00360 2.07742 A1 2.17803 -0.04447 0.00000 -0.13035 -0.13209 2.04594 A2 2.22305 0.02533 0.00000 0.05915 0.05844 2.28148 A3 1.87120 0.01878 0.00000 0.08078 0.08111 1.95231 A4 2.21710 -0.05164 0.00000 -0.16796 -0.16836 2.04874 A5 2.12169 0.03094 0.00000 0.06244 0.06337 2.18505 A6 1.86546 0.02052 0.00000 0.09557 0.09578 1.96124 A7 2.01769 0.01296 0.00000 0.04530 0.04402 2.06172 A8 1.96203 -0.00846 0.00000 -0.02128 -0.02293 1.93910 A9 2.18295 0.00154 0.00000 0.02665 0.02411 2.20706 A10 2.01117 0.01313 0.00000 0.03710 0.03705 2.04823 A11 1.97489 -0.01073 0.00000 -0.00850 -0.01093 1.96396 A12 2.18089 0.00308 0.00000 0.00831 0.00767 2.18856 A13 1.93996 -0.00152 0.00000 0.00077 0.00061 1.94057 A14 1.91793 0.00451 0.00000 0.00566 0.00568 1.92362 A15 1.88461 -0.00469 0.00000 -0.02923 -0.02895 1.85566 A16 1.86000 -0.00057 0.00000 0.00275 0.00269 1.86269 A17 1.90974 0.00406 0.00000 0.00530 0.00416 1.91390 A18 1.95230 -0.00171 0.00000 0.01564 0.01645 1.96875 A19 1.92781 0.00185 0.00000 0.00924 0.00985 1.93766 A20 1.88085 0.00114 0.00000 -0.01138 -0.01188 1.86897 A21 1.97341 -0.00440 0.00000 0.01152 0.01131 1.98472 A22 1.86468 -0.00104 0.00000 -0.00133 -0.00133 1.86335 A23 1.92678 -0.00013 0.00000 -0.00479 -0.00491 1.92187 A24 1.88598 0.00281 0.00000 -0.00450 -0.00439 1.88159 A25 1.94318 -0.00161 0.00000 -0.02131 -0.02150 1.92167 A26 1.88686 -0.00251 0.00000 -0.00073 -0.00019 1.88667 A27 1.93069 0.00669 0.00000 0.03310 0.03246 1.96315 A28 1.86914 0.00088 0.00000 0.00421 0.00403 1.87317 A29 1.95249 -0.00241 0.00000 -0.00949 -0.00851 1.94398 A30 1.87803 -0.00129 0.00000 -0.00609 -0.00667 1.87136 A31 1.86645 0.00299 0.00000 0.01029 0.01164 1.87809 A32 1.99870 -0.00063 0.00000 0.02098 0.02067 2.01937 A33 1.89103 -0.00259 0.00000 -0.01910 -0.01988 1.87114 A34 1.99152 -0.00116 0.00000 0.00241 0.00184 1.99337 A35 1.86080 0.00071 0.00000 -0.00549 -0.00620 1.85460 A36 1.84868 0.00055 0.00000 -0.01280 -0.01246 1.83622 A37 1.94634 -0.00041 0.00000 -0.00421 -0.00400 1.94234 A38 1.90251 0.00589 0.00000 0.00664 0.00694 1.90945 A39 1.90547 -0.00823 0.00000 -0.02026 -0.02131 1.88416 A40 1.85726 -0.00119 0.00000 0.00130 0.00118 1.85844 A41 1.90522 0.00705 0.00000 -0.00589 -0.00648 1.89875 A42 1.94717 -0.00291 0.00000 0.02342 0.02439 1.97155 A43 1.92741 0.00140 0.00000 0.00918 0.00943 1.93685 A44 1.88390 0.00229 0.00000 -0.01371 -0.01418 1.86972 A45 1.96623 -0.00598 0.00000 0.01023 0.01042 1.97665 A46 1.86505 -0.00135 0.00000 -0.00160 -0.00151 1.86354 A47 1.93048 0.00023 0.00000 0.00175 0.00162 1.93210 A48 1.88685 0.00376 0.00000 -0.00733 -0.00748 1.87937 A49 1.88897 -0.00359 0.00000 0.00007 0.00074 1.88971 A50 1.94619 -0.00132 0.00000 -0.01654 -0.01675 1.92944 A51 1.92124 0.00865 0.00000 0.02558 0.02478 1.94603 A52 1.86899 0.00118 0.00000 0.00263 0.00246 1.87145 A53 1.88231 -0.00110 0.00000 -0.00574 -0.00606 1.87625 A54 1.95316 -0.00411 0.00000 -0.00629 -0.00548 1.94768 A55 1.88548 -0.00084 0.00000 0.02749 0.02698 1.91247 A56 1.90418 0.00116 0.00000 -0.01778 -0.01798 1.88620 A57 1.98034 0.00003 0.00000 0.01410 0.01426 1.99460 A58 1.85224 0.00091 0.00000 -0.01974 -0.01955 1.83269 A59 1.98574 -0.00143 0.00000 0.00159 0.00106 1.98680 A60 1.85012 0.00040 0.00000 -0.01046 -0.01049 1.83963 D1 0.07538 -0.00064 0.00000 0.02499 0.02344 0.09882 D2 2.74441 0.00532 0.00000 0.02434 0.02220 2.76661 D3 -2.88740 0.00072 0.00000 -0.06001 -0.05788 -2.94527 D4 -0.21837 0.00668 0.00000 -0.06066 -0.05911 -0.27748 D5 1.07193 0.00160 0.00000 -0.00767 -0.00404 1.06789 D6 -1.58963 -0.00971 0.00000 -0.10755 -0.10363 -1.69326 D7 -2.21818 0.00249 0.00000 0.06571 0.06491 -2.15328 D8 1.40344 -0.00881 0.00000 -0.03416 -0.03468 1.36876 D9 -1.77606 -0.00422 0.00000 0.03553 0.03869 -1.73737 D10 0.27856 -0.00302 0.00000 0.04294 0.04599 0.32455 D11 2.41230 -0.00532 0.00000 0.04711 0.05127 2.46357 D12 1.51905 0.00262 0.00000 -0.01935 -0.02142 1.49763 D13 -2.70952 0.00382 0.00000 -0.01194 -0.01412 -2.72364 D14 -0.57578 0.00152 0.00000 -0.00778 -0.00884 -0.58462 D15 -1.29143 0.00134 0.00000 0.02170 0.02045 -1.27099 D16 1.37752 0.01238 0.00000 0.09284 0.09185 1.46938 D17 2.26747 -0.00950 0.00000 0.01812 0.01816 2.28563 D18 -1.34676 0.00154 0.00000 0.08926 0.08957 -1.25719 D19 1.96108 0.00959 0.00000 0.05702 0.05647 2.01755 D20 -0.08438 0.00764 0.00000 0.05379 0.05308 -0.03129 D21 -2.21537 0.01267 0.00000 0.03350 0.03221 -2.18316 D22 -1.57002 -0.00416 0.00000 -0.00742 -0.00752 -1.57755 D23 2.66770 -0.00612 0.00000 -0.01065 -0.01090 2.65680 D24 0.53670 -0.00109 0.00000 -0.03095 -0.03177 0.50493 D25 -0.84785 0.01116 0.00000 0.05755 0.05816 -0.78968 D26 -3.07240 0.01074 0.00000 0.03067 0.03006 -3.04234 D27 1.15193 0.01223 0.00000 0.04707 0.04706 1.19899 D28 2.82760 -0.00470 0.00000 -0.05761 -0.05636 2.77124 D29 0.60305 -0.00513 0.00000 -0.08449 -0.08447 0.51858 D30 -1.45580 -0.00363 0.00000 -0.06809 -0.06747 -1.52327 D31 0.82435 -0.00706 0.00000 -0.08890 -0.08889 0.73546 D32 -1.18191 -0.00828 0.00000 -0.07104 -0.07050 -1.25241 D33 3.04300 -0.00958 0.00000 -0.05468 -0.05395 2.98905 D34 -2.84367 0.00783 0.00000 -0.00126 -0.00200 -2.84567 D35 1.43326 0.00661 0.00000 0.01660 0.01638 1.44964 D36 -0.62502 0.00531 0.00000 0.03296 0.03293 -0.59208 D37 -2.69291 -0.00132 0.00000 0.01464 0.01415 -2.67877 D38 1.55924 -0.00174 0.00000 0.01776 0.01731 1.57655 D39 -0.52393 -0.00333 0.00000 0.02399 0.02394 -0.49999 D40 1.47652 0.00097 0.00000 0.02833 0.02830 1.50483 D41 -0.55450 0.00055 0.00000 0.03145 0.03147 -0.52304 D42 -2.63768 -0.00104 0.00000 0.03768 0.03810 -2.59958 D43 -0.58044 0.00012 0.00000 0.01198 0.01193 -0.56851 D44 -2.61147 -0.00030 0.00000 0.01510 0.01510 -2.59637 D45 1.58854 -0.00189 0.00000 0.02133 0.02173 1.61027 D46 -3.06582 0.00021 0.00000 -0.03127 -0.03219 -3.09801 D47 -1.01731 -0.00117 0.00000 -0.03876 -0.03951 -1.05682 D48 1.03488 -0.00044 0.00000 -0.02783 -0.02899 1.00590 D49 -0.89627 -0.00072 0.00000 -0.01427 -0.01452 -0.91079 D50 1.15224 -0.00209 0.00000 -0.02176 -0.02184 1.13040 D51 -3.07875 -0.00137 0.00000 -0.01083 -0.01131 -3.09007 D52 1.13715 -0.00041 0.00000 -0.02110 -0.02129 1.11586 D53 -3.09752 -0.00178 0.00000 -0.02859 -0.02861 -3.12614 D54 -1.04533 -0.00106 0.00000 -0.01766 -0.01809 -1.06342 D55 -0.32075 0.00076 0.00000 0.01977 0.01876 -0.30199 D56 1.90801 0.00148 0.00000 0.05740 0.05734 1.96535 D57 -2.34080 0.00197 0.00000 0.03945 0.03909 -2.30170 D58 -2.49794 -0.00038 0.00000 0.02976 0.02896 -2.46898 D59 -0.26918 0.00034 0.00000 0.06739 0.06754 -0.20164 D60 1.76519 0.00083 0.00000 0.04943 0.04930 1.81449 D61 1.73685 0.00070 0.00000 0.03375 0.03287 1.76973 D62 -2.31757 0.00143 0.00000 0.07138 0.07145 -2.24612 D63 -0.28319 0.00192 0.00000 0.05343 0.05321 -0.22999 D64 2.72551 0.00035 0.00000 0.01928 0.01946 2.74497 D65 -1.52466 0.00082 0.00000 0.01447 0.01454 -1.51012 D66 0.55727 0.00338 0.00000 0.00252 0.00214 0.55941 D67 -1.42600 -0.00090 0.00000 -0.00234 -0.00232 -1.42831 D68 0.60702 -0.00043 0.00000 -0.00715 -0.00723 0.59978 D69 2.68895 0.00213 0.00000 -0.01911 -0.01964 2.66931 D70 0.62164 0.00031 0.00000 0.00952 0.00969 0.63133 D71 2.65465 0.00078 0.00000 0.00471 0.00477 2.65942 D72 -1.54660 0.00334 0.00000 -0.00725 -0.00763 -1.55423 D73 1.00090 -0.00010 0.00000 0.02802 0.02866 1.02956 D74 3.05224 -0.00164 0.00000 0.02173 0.02254 3.07478 D75 -1.05237 -0.00156 0.00000 0.02048 0.02136 -1.03101 D76 -1.16565 0.00229 0.00000 0.00712 0.00710 -1.15855 D77 0.88569 0.00075 0.00000 0.00083 0.00098 0.88667 D78 3.06426 0.00084 0.00000 -0.00042 -0.00021 3.06406 D79 3.08112 0.00159 0.00000 0.01236 0.01238 3.09350 D80 -1.15073 0.00005 0.00000 0.00607 0.00626 -1.14446 D81 1.02785 0.00014 0.00000 0.00482 0.00508 1.03293 D82 0.34351 -0.00320 0.00000 -0.00550 -0.00442 0.33910 D83 2.38371 -0.00180 0.00000 -0.02277 -0.02247 2.36124 D84 -1.87200 -0.00152 0.00000 -0.04715 -0.04675 -1.91876 D85 -1.71388 -0.00307 0.00000 -0.01650 -0.01567 -1.72955 D86 0.32631 -0.00168 0.00000 -0.03377 -0.03372 0.29259 D87 2.35379 -0.00139 0.00000 -0.05815 -0.05801 2.29578 D88 2.51808 -0.00147 0.00000 -0.01254 -0.01183 2.50624 D89 -1.72492 -0.00007 0.00000 -0.02982 -0.02988 -1.75480 D90 0.30256 0.00021 0.00000 -0.05420 -0.05417 0.24839 Item Value Threshold Converged? Maximum Force 0.051636 0.000450 NO RMS Force 0.007509 0.000300 NO Maximum Displacement 0.554011 0.001800 NO RMS Displacement 0.121683 0.001200 NO Predicted change in Energy=-3.127106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639336 0.493919 0.781452 2 6 0 0.663400 0.448221 0.922213 3 6 0 -1.408068 -0.708189 1.186021 4 1 0 -1.354594 -1.021242 2.209513 5 6 0 1.256030 -0.835836 1.347725 6 1 0 1.111907 -1.131063 2.369991 7 6 0 -1.522918 1.541463 0.162867 8 1 0 -1.975909 2.188133 0.934945 9 1 0 -0.929107 2.201382 -0.496656 10 6 0 -2.639459 0.776408 -0.598711 11 1 0 -3.032547 1.378344 -1.432250 12 1 0 -3.478347 0.629454 0.113635 13 6 0 -2.201483 -0.619508 -1.109548 14 1 0 -3.018402 -1.087935 -1.675470 15 1 0 -1.352902 -0.479536 -1.809343 16 6 0 -1.701792 -1.548009 0.043651 17 1 0 -2.351843 -2.410015 0.241183 18 1 0 -0.686870 -2.005548 -0.320143 19 6 0 1.654485 1.323114 0.178032 20 1 0 2.201108 1.987557 0.869994 21 1 0 1.108830 1.981483 -0.523906 22 6 0 2.671166 0.396082 -0.530302 23 1 0 3.146481 0.909187 -1.380497 24 1 0 3.477122 0.174433 0.201713 25 6 0 2.061287 -0.947987 -0.976604 26 1 0 1.222008 -0.735896 -1.669733 27 1 0 2.800501 -1.541301 -1.532570 28 6 0 1.480998 -1.741942 0.233253 29 1 0 0.441716 -2.132784 -0.131739 30 1 0 2.057125 -2.641887 0.491494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311115 0.000000 3 C 1.483134 2.387018 0.000000 4 H 2.201515 2.808694 1.071634 0.000000 5 C 2.383553 1.476846 2.672052 2.755433 0.000000 6 H 2.868950 2.188917 2.816182 2.474155 1.073759 7 C 1.503567 2.559643 2.474059 3.283984 3.844216 8 H 2.163411 3.161235 2.962121 3.508653 4.445245 9 H 2.152431 2.760950 3.395057 4.229622 4.171482 10 C 2.446455 3.650999 2.627855 3.573311 4.643575 11 H 3.377891 4.479805 3.721276 4.672899 5.569807 12 H 2.919646 4.223827 2.688002 3.409960 5.107287 13 C 2.693678 3.670919 2.430433 3.448880 4.247279 14 H 3.768114 4.760609 3.305377 4.226795 5.241568 15 H 2.858148 3.519603 3.004585 4.055201 4.111029 16 C 2.417154 3.217287 1.447958 2.255879 3.310063 17 H 3.414294 4.210107 2.163248 2.607205 4.088914 18 H 2.731868 3.063929 2.114662 2.795330 2.815115 19 C 2.512627 1.517067 3.810704 4.321745 2.487572 20 H 3.210439 2.176426 4.515868 4.846669 3.015451 21 H 2.640622 2.154196 4.061152 4.749357 3.385551 22 C 3.562260 2.478637 4.561286 5.071700 2.654660 23 H 4.379369 3.417697 5.472370 6.072430 3.749947 24 H 4.169339 2.917381 5.060925 5.367158 2.695781 25 C 3.530327 2.740253 4.095225 4.671718 2.462422 26 H 3.314416 2.903852 3.882447 4.665710 3.019305 27 H 4.618365 3.814624 5.079061 5.615912 3.343527 28 C 3.129762 2.437200 3.212960 3.530665 1.453852 29 H 2.983648 2.796702 2.680981 3.153365 2.129318 30 H 4.145871 3.417126 4.028537 4.149446 2.153300 6 7 8 9 10 6 H 0.000000 7 C 4.353860 0.000000 8 H 4.755105 1.104304 0.000000 9 H 4.846504 1.105928 1.773542 0.000000 10 C 5.150184 1.553053 2.187548 2.228513 0.000000 11 H 6.158788 2.202268 2.715853 2.444829 1.100742 12 H 5.409343 2.158213 2.315459 3.056474 1.110299 13 C 4.831918 2.597938 3.480471 3.154679 1.549632 14 H 5.781615 3.539730 4.316675 4.071163 2.186043 15 H 4.895571 2.828949 3.877591 3.014975 2.167546 16 C 3.674590 3.096941 3.850753 3.866123 2.587424 17 H 4.262054 4.038245 4.665361 4.881964 3.307785 18 H 3.352185 3.676080 4.563313 4.217594 3.410203 19 C 3.334975 3.184933 3.808009 2.810962 4.397746 20 H 3.627966 3.816726 4.182334 3.422237 5.201449 21 H 4.250011 2.755244 3.418561 2.049947 3.937952 22 C 3.629761 4.402582 5.191696 4.027681 5.324666 23 H 4.729511 4.958329 5.765054 4.365932 5.840028 24 H 3.464101 5.183693 5.859024 4.900112 6.198033 25 C 3.483466 4.510241 5.457858 4.369363 5.021290 26 H 4.060499 4.009913 5.055785 3.825050 4.283116 27 H 4.271959 5.574037 6.543042 5.384308 5.986404 28 C 2.252787 4.450754 5.280915 4.678801 4.900247 29 H 2.776915 4.176921 5.064884 4.560408 4.263227 30 H 2.589358 5.515896 6.308018 5.775056 5.910261 11 12 13 14 15 11 H 0.000000 12 H 1.774636 0.000000 13 C 2.187743 2.164824 0.000000 14 H 2.478284 2.522275 1.098658 0.000000 15 H 2.532810 3.073307 1.108781 1.778191 0.000000 16 C 3.537334 2.811119 1.562585 2.213709 2.167244 17 H 4.197071 3.244018 2.247887 2.421933 2.988192 18 H 4.264940 3.863126 2.199618 2.848678 2.233838 19 C 4.956242 5.179891 4.505566 5.575348 4.030333 20 H 5.750010 5.888355 5.486181 6.571250 5.088850 21 H 4.282507 4.824586 4.250447 5.270813 3.710672 22 C 5.857534 6.187538 5.010954 5.990402 4.312283 23 H 6.197030 6.796986 5.568755 6.487010 4.728310 24 H 6.818726 6.970893 5.881862 6.878170 5.272680 25 C 5.618414 5.862122 4.277473 5.129448 3.545361 26 H 4.756853 5.209407 3.470972 4.255003 2.591404 27 H 6.523714 6.844421 5.103772 5.838287 4.295894 28 C 5.734299 5.498448 4.077210 4.931081 3.714413 29 H 5.107823 4.801777 3.198846 3.930297 2.961122 30 H 6.765191 6.440954 4.978864 5.733365 4.647354 16 17 18 19 20 16 C 0.000000 17 H 1.097561 0.000000 18 H 1.171219 1.803001 0.000000 19 C 4.418823 5.476395 4.100014 0.000000 20 H 5.330638 6.361085 5.069688 1.104126 0.000000 21 H 4.547420 5.643303 4.377496 1.106303 1.770894 22 C 4.819925 5.805169 4.133812 1.547503 2.171308 23 H 5.618875 6.624086 4.930985 2.196906 2.668581 24 H 5.460123 6.376344 4.729004 2.154537 2.315648 25 C 3.944833 4.805855 3.016910 2.580033 3.470863 26 H 3.484799 4.384825 2.660306 2.800141 3.850461 27 H 4.770237 5.517926 3.721191 3.527660 4.310966 28 C 3.194326 3.890637 2.252863 3.070458 3.851383 29 H 2.228755 2.831942 1.151256 3.675595 4.590876 30 H 3.940379 4.422150 2.931414 3.997700 4.647121 21 22 23 24 25 21 H 0.000000 22 C 2.225856 0.000000 23 H 2.456744 1.100923 0.000000 24 H 3.066066 1.111097 1.775549 0.000000 25 C 3.113503 1.541966 2.188577 2.157046 0.000000 26 H 2.951250 2.163270 2.548245 3.068639 1.108963 27 H 4.035984 2.185114 2.479460 2.531659 1.098890 28 C 3.817812 2.563330 3.522287 2.767308 1.559119 29 H 4.186410 3.394771 4.257786 3.827288 2.177281 30 H 4.827613 3.263490 4.159468 3.167337 2.241567 26 27 28 29 30 26 H 0.000000 27 H 1.777395 0.000000 28 C 2.168078 2.213476 0.000000 29 H 2.219365 2.806430 1.168797 0.000000 30 H 3.000187 2.420895 1.099323 1.804758 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 -0.631516 0.569999 0.743476 2 6 0 0.675033 0.619728 0.840838 3 6 0 -1.294474 -0.693359 1.148568 4 1 0 -1.183142 -1.019514 2.163273 5 6 0 1.375685 -0.623531 1.220926 6 1 0 1.288714 -0.946720 2.241192 7 6 0 -1.611095 1.559017 0.175162 8 1 0 -2.084490 2.156151 0.974422 9 1 0 -1.090773 2.273168 -0.489916 10 6 0 -2.692806 0.725869 -0.564932 11 1 0 -3.157667 1.311208 -1.372963 12 1 0 -3.493767 0.503832 0.171224 13 6 0 -2.169746 -0.624015 -1.117728 14 1 0 -2.968275 -1.142381 -1.666088 15 1 0 -1.358179 -0.408433 -1.841798 16 6 0 -1.563486 -1.532582 -0.000309 17 1 0 -2.140500 -2.444293 0.200880 18 1 0 -0.530261 -1.906173 -0.406056 19 6 0 1.572425 1.579522 0.082566 20 1 0 2.091253 2.270812 0.769610 21 1 0 0.955775 2.207355 -0.587862 22 6 0 2.630651 0.744043 -0.676973 23 1 0 3.037328 1.306285 -1.531683 24 1 0 3.475247 0.570636 0.023830 25 6 0 2.107697 -0.633929 -1.130153 26 1 0 1.231920 -0.473238 -1.791207 27 1 0 2.869720 -1.160195 -1.721695 28 6 0 1.629507 -1.490405 0.081721 29 1 0 0.610407 -1.951650 -0.257061 30 1 0 2.279445 -2.348985 0.302925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5725797 0.7637334 0.6762480 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 423.1697660293 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.018881 0.002429 0.004309 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152277258700 A.U. after 20 cycles NFock= 19 Conv=0.61D-08 -V/T= 1.0035 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 -0.050042202 0.015839647 0.009128459 2 6 0.050896791 0.011552000 -0.018822399 3 6 0.060155819 -0.017576163 0.011978159 4 1 -0.013700486 0.000510467 0.000440420 5 6 -0.062106498 -0.014926181 0.006832171 6 1 0.015546738 -0.000936405 0.001162697 7 6 0.001861324 -0.007108468 -0.007094404 8 1 0.000933060 0.000315667 0.000547646 9 1 -0.002687373 -0.000199404 -0.001698212 10 6 -0.002221138 -0.001134788 0.001856508 11 1 0.001435962 0.000425722 -0.000448006 12 1 -0.001477715 0.000400415 -0.001634808 13 6 0.006140898 0.000421436 0.000352686 14 1 -0.000766687 -0.001037770 0.001284208 15 1 -0.002164302 0.000109816 -0.002066791 16 6 -0.024139191 0.015710926 -0.002838826 17 1 -0.002036560 0.001290319 -0.001015242 18 1 -0.004444694 -0.006326614 -0.002699647 19 6 -0.001530314 -0.000580833 0.007302828 20 1 -0.000925366 0.001231619 0.000938715 21 1 0.002812423 -0.000982231 -0.001848355 22 6 0.001906151 -0.001098852 0.002666888 23 1 -0.001413348 0.000489165 -0.000639532 24 1 0.001901940 0.000544445 -0.001647896 25 6 -0.005369039 0.000905902 0.001790446 26 1 0.002003021 -0.000334437 -0.002101381 27 1 0.000643871 -0.001105882 0.001346911 28 6 0.023259441 0.010803753 -0.000136583 29 1 0.004122268 -0.007841461 -0.001427744 30 1 0.001405205 0.000638192 -0.001508915 ------------------------------------------------------------------- Cartesian Forces: Max 0.062106498 RMS 0.013548994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032344555 RMS 0.005545997 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06378 -0.01829 0.00201 0.00215 0.00309 Eigenvalues --- 0.00673 0.01019 0.01353 0.01627 0.01700 Eigenvalues --- 0.02131 0.02749 0.02926 0.03060 0.03071 Eigenvalues --- 0.03158 0.03177 0.03306 0.03367 0.03461 Eigenvalues --- 0.03556 0.03780 0.04185 0.04276 0.04601 Eigenvalues --- 0.04770 0.05469 0.05877 0.06092 0.06225 Eigenvalues --- 0.06668 0.06716 0.06850 0.06868 0.07070 Eigenvalues --- 0.07264 0.07392 0.07460 0.07594 0.07616 Eigenvalues --- 0.08887 0.08931 0.09525 0.09634 0.09958 Eigenvalues --- 0.12696 0.13186 0.14287 0.15233 0.16408 Eigenvalues --- 0.16513 0.17320 0.23372 0.23859 0.24585 Eigenvalues --- 0.24706 0.25002 0.25364 0.25404 0.25411 Eigenvalues --- 0.25428 0.25446 0.25473 0.25477 0.25893 Eigenvalues --- 0.26229 0.26287 0.27184 0.27454 0.27567 Eigenvalues --- 0.30818 0.31629 0.31692 0.34702 0.34722 Eigenvalues --- 0.34999 0.35079 0.39139 0.40906 0.41927 Eigenvalues --- 0.48102 0.50089 0.58498 0.85402 Eigenvectors required to have negative eigenvalues: D18 D16 D32 D5 D31 1 -0.30072 -0.29927 0.26537 -0.24226 0.23566 D33 D17 D15 D28 D21 1 0.22101 -0.18684 -0.18539 0.17398 0.15462 RFO step: Lambda0=1.118999971D-02 Lambda=-5.47842539D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.20074300 RMS(Int)= 0.01204399 Iteration 2 RMS(Cart)= 0.01944800 RMS(Int)= 0.00189708 Iteration 3 RMS(Cart)= 0.00023737 RMS(Int)= 0.00189440 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00189440 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00189440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47765 0.03234 0.00000 0.03335 0.03335 2.51100 R2 2.80272 0.00150 0.00000 -0.01191 -0.01242 2.79030 R3 2.84133 0.00088 0.00000 -0.01205 -0.01153 2.82980 R4 2.79083 0.00660 0.00000 0.01936 0.02030 2.81113 R5 2.86684 -0.00237 0.00000 -0.03757 -0.03610 2.83074 R6 2.02509 -0.00041 0.00000 0.00086 0.00086 2.02595 R7 2.73624 0.00921 0.00000 0.01735 0.01843 2.75467 R8 2.02911 -0.00072 0.00000 -0.00080 -0.00080 2.02832 R9 2.74738 0.00610 0.00000 0.00477 0.00701 2.75439 R10 2.08683 0.00018 0.00000 0.00985 0.00985 2.09668 R11 2.08990 -0.00055 0.00000 -0.00898 -0.00898 2.08092 R12 2.93484 -0.00248 0.00000 -0.01539 -0.01544 2.91941 R13 2.08010 0.00006 0.00000 -0.00204 -0.00204 2.07806 R14 2.09816 0.00001 0.00000 0.00795 0.00795 2.10611 R15 2.92838 -0.00377 0.00000 -0.01136 -0.01261 2.91577 R16 2.07616 0.00035 0.00000 0.00430 0.00430 2.08046 R17 2.09529 -0.00034 0.00000 -0.00356 -0.00356 2.09174 R18 2.95286 -0.00192 0.00000 -0.01059 -0.01032 2.94253 R19 2.07409 0.00001 0.00000 -0.00620 -0.00620 2.06789 R20 2.21328 -0.00054 0.00000 0.00112 0.00112 2.21440 R21 2.08650 0.00087 0.00000 0.00856 0.00856 2.09505 R22 2.09061 -0.00080 0.00000 -0.00777 -0.00777 2.08284 R23 2.92436 -0.00139 0.00000 0.00140 0.00027 2.92463 R24 2.08044 0.00011 0.00000 -0.00306 -0.00306 2.07739 R25 2.09967 0.00019 0.00000 0.00876 0.00876 2.10843 R26 2.91389 -0.00136 0.00000 0.00694 0.00414 2.91803 R27 2.09564 -0.00027 0.00000 -0.00531 -0.00531 2.09033 R28 2.07660 0.00035 0.00000 0.00342 0.00342 2.08002 R29 2.94631 -0.00147 0.00000 0.00436 0.00385 2.95016 R30 2.20871 -0.00060 0.00000 -0.00672 -0.00672 2.20199 R31 2.07742 -0.00014 0.00000 -0.00536 -0.00536 2.07206 A1 2.04594 -0.00373 0.00000 -0.08402 -0.08560 1.96034 A2 2.28148 0.00277 0.00000 0.03964 0.03780 2.31929 A3 1.95231 0.00115 0.00000 0.05333 0.05099 2.00330 A4 2.04874 -0.00955 0.00000 -0.12136 -0.12883 1.91991 A5 2.18505 0.01389 0.00000 0.16828 0.16832 2.35338 A6 1.96124 -0.00097 0.00000 0.00727 0.00587 1.96711 A7 2.06172 0.00225 0.00000 -0.00542 -0.00481 2.05690 A8 1.93910 0.00567 0.00000 0.02263 0.01915 1.95825 A9 2.20706 -0.00058 0.00000 0.01178 0.01147 2.21853 A10 2.04823 0.00159 0.00000 0.02208 0.01938 2.06760 A11 1.96396 0.00790 0.00000 0.00589 0.00331 1.96727 A12 2.18856 -0.00177 0.00000 0.02655 0.02229 2.21085 A13 1.94057 -0.00148 0.00000 -0.03809 -0.03716 1.90341 A14 1.92362 -0.00022 0.00000 0.02651 0.02479 1.94840 A15 1.85566 0.00458 0.00000 0.02214 0.02142 1.87708 A16 1.86269 0.00082 0.00000 0.00187 0.00238 1.86507 A17 1.91390 -0.00437 0.00000 -0.03336 -0.03500 1.87890 A18 1.96875 0.00051 0.00000 0.01912 0.01987 1.98861 A19 1.93766 -0.00023 0.00000 0.02094 0.02059 1.95825 A20 1.86897 -0.00265 0.00000 -0.02923 -0.02906 1.83991 A21 1.98472 0.00517 0.00000 0.02247 0.02216 2.00689 A22 1.86335 0.00062 0.00000 -0.00388 -0.00370 1.85965 A23 1.92187 -0.00134 0.00000 0.00185 0.00189 1.92376 A24 1.88159 -0.00193 0.00000 -0.01603 -0.01669 1.86490 A25 1.92167 -0.00253 0.00000 -0.03069 -0.03000 1.89167 A26 1.88667 0.00350 0.00000 0.02063 0.02124 1.90791 A27 1.96315 -0.00155 0.00000 0.01346 0.01139 1.97453 A28 1.87317 -0.00058 0.00000 0.00076 0.00061 1.87379 A29 1.94398 0.00161 0.00000 0.00479 0.00550 1.94948 A30 1.87136 -0.00025 0.00000 -0.00809 -0.00784 1.86352 A31 1.87809 0.00520 0.00000 0.04240 0.04174 1.91983 A32 2.01937 -0.00011 0.00000 0.02849 0.02746 2.04683 A33 1.87114 0.00100 0.00000 -0.02900 -0.02834 1.84281 A34 1.99337 -0.00284 0.00000 -0.00109 -0.00228 1.99108 A35 1.85460 -0.00264 0.00000 -0.03360 -0.03406 1.82054 A36 1.83622 -0.00092 0.00000 -0.01801 -0.01801 1.81822 A37 1.94234 0.00007 0.00000 -0.00568 -0.00652 1.93582 A38 1.90945 -0.00036 0.00000 0.02436 0.02326 1.93271 A39 1.88416 0.00237 0.00000 -0.01814 -0.01665 1.86751 A40 1.85844 0.00047 0.00000 0.00163 0.00220 1.86064 A41 1.89875 -0.00380 0.00000 -0.02744 -0.03005 1.86870 A42 1.97155 0.00119 0.00000 0.02530 0.02666 1.99822 A43 1.93685 -0.00147 0.00000 0.01335 0.01297 1.94981 A44 1.86972 -0.00240 0.00000 -0.03291 -0.03294 1.83678 A45 1.97665 0.00673 0.00000 0.03929 0.03881 2.01546 A46 1.86354 0.00076 0.00000 -0.00305 -0.00294 1.86060 A47 1.93210 -0.00117 0.00000 0.00609 0.00533 1.93743 A48 1.87937 -0.00289 0.00000 -0.02823 -0.02809 1.85128 A49 1.88971 0.00332 0.00000 0.02480 0.02557 1.91528 A50 1.92944 -0.00224 0.00000 -0.03203 -0.03183 1.89761 A51 1.94603 -0.00152 0.00000 0.00839 0.00682 1.95285 A52 1.87145 -0.00059 0.00000 0.00251 0.00250 1.87395 A53 1.87625 0.00042 0.00000 -0.00523 -0.00561 1.87064 A54 1.94768 0.00085 0.00000 0.00308 0.00398 1.95166 A55 1.91247 0.00099 0.00000 -0.01593 -0.01281 1.89965 A56 1.88620 0.00211 0.00000 0.01159 0.01038 1.89658 A57 1.99460 0.00148 0.00000 0.03925 0.03829 2.03289 A58 1.83269 -0.00018 0.00000 -0.00974 -0.01147 1.82122 A59 1.98680 -0.00218 0.00000 0.00226 0.00184 1.98864 A60 1.83963 -0.00225 0.00000 -0.03149 -0.03119 1.80844 D1 0.09882 0.00039 0.00000 0.04936 0.04882 0.14764 D2 2.76661 0.00813 0.00000 0.18199 0.17829 2.94490 D3 -2.94527 -0.00237 0.00000 -0.07853 -0.07483 -3.02010 D4 -0.27748 0.00537 0.00000 0.05410 0.05464 -0.22284 D5 1.06789 -0.00340 0.00000 -0.15878 -0.15537 0.91252 D6 -1.69326 -0.02085 0.00000 -0.23133 -0.22702 -1.92028 D7 -2.15328 -0.00100 0.00000 -0.05349 -0.05469 -2.20797 D8 1.36876 -0.01845 0.00000 -0.12604 -0.12634 1.24242 D9 -1.73737 0.00457 0.00000 0.10803 0.11107 -1.62630 D10 0.32455 0.00453 0.00000 0.10342 0.10601 0.43055 D11 2.46357 0.00788 0.00000 0.15589 0.16052 2.62409 D12 1.49763 0.00216 0.00000 -0.00840 -0.00898 1.48865 D13 -2.72364 0.00211 0.00000 -0.01301 -0.01404 -2.73768 D14 -0.58462 0.00546 0.00000 0.03946 0.04047 -0.54415 D15 -1.27099 0.00656 0.00000 -0.00175 -0.01037 -1.28136 D16 1.46938 0.02386 0.00000 0.12973 0.11973 1.58911 D17 2.28563 -0.00458 0.00000 -0.16670 -0.16292 2.12272 D18 -1.25719 0.01271 0.00000 -0.03521 -0.03281 -1.29000 D19 2.01755 -0.00649 0.00000 -0.00538 -0.01096 2.00659 D20 -0.03129 -0.00688 0.00000 -0.01911 -0.02428 -0.05557 D21 -2.18316 -0.00961 0.00000 -0.05375 -0.06101 -2.24417 D22 -1.57755 -0.00135 0.00000 0.08859 0.09152 -1.48602 D23 2.65680 -0.00174 0.00000 0.07485 0.07820 2.73500 D24 0.50493 -0.00447 0.00000 0.04022 0.04148 0.54641 D25 -0.78968 0.01211 0.00000 0.07737 0.07923 -0.71046 D26 -3.04234 0.01151 0.00000 0.01888 0.01856 -3.02378 D27 1.19899 0.01204 0.00000 0.04490 0.04528 1.24427 D28 2.77124 -0.00807 0.00000 0.00168 0.00358 2.77482 D29 0.51858 -0.00866 0.00000 -0.05681 -0.05709 0.46149 D30 -1.52327 -0.00813 0.00000 -0.03080 -0.03037 -1.55365 D31 0.73546 -0.01048 0.00000 0.01374 0.01221 0.74767 D32 -1.25241 -0.01190 0.00000 0.02724 0.02684 -1.22557 D33 2.98905 -0.01139 0.00000 0.03536 0.03565 3.02470 D34 -2.84567 0.00966 0.00000 0.15598 0.15382 -2.69185 D35 1.44964 0.00824 0.00000 0.16948 0.16845 1.61810 D36 -0.59208 0.00875 0.00000 0.17760 0.17726 -0.41482 D37 -2.67877 -0.00194 0.00000 -0.02099 -0.02099 -2.69976 D38 1.57655 -0.00103 0.00000 -0.01054 -0.01030 1.56625 D39 -0.49999 0.00009 0.00000 0.01568 0.01712 -0.48286 D40 1.50483 -0.00045 0.00000 0.02986 0.02979 1.53462 D41 -0.52304 0.00046 0.00000 0.04030 0.04048 -0.48256 D42 -2.59958 0.00157 0.00000 0.06653 0.06790 -2.53167 D43 -0.56851 0.00115 0.00000 0.03785 0.03814 -0.53037 D44 -2.59637 0.00206 0.00000 0.04829 0.04883 -2.54754 D45 1.61027 0.00317 0.00000 0.07452 0.07626 1.68653 D46 -3.09801 -0.00388 0.00000 -0.06989 -0.07049 3.11469 D47 -1.05682 -0.00396 0.00000 -0.07404 -0.07449 -1.13131 D48 1.00590 -0.00292 0.00000 -0.06274 -0.06320 0.94270 D49 -0.91079 -0.00132 0.00000 -0.02347 -0.02338 -0.93416 D50 1.13040 -0.00140 0.00000 -0.02762 -0.02738 1.10302 D51 -3.09007 -0.00037 0.00000 -0.01632 -0.01609 -3.10616 D52 1.11586 -0.00239 0.00000 -0.03616 -0.03609 1.07977 D53 -3.12614 -0.00247 0.00000 -0.04031 -0.04010 3.11695 D54 -1.06342 -0.00144 0.00000 -0.02902 -0.02881 -1.09223 D55 -0.30199 -0.00455 0.00000 0.00750 0.00697 -0.29502 D56 1.96535 -0.00252 0.00000 0.08125 0.08135 2.04670 D57 -2.30170 -0.00685 0.00000 0.03724 0.03755 -2.26415 D58 -2.46898 -0.00128 0.00000 0.03415 0.03380 -2.43518 D59 -0.20164 0.00076 0.00000 0.10790 0.10818 -0.09346 D60 1.81449 -0.00358 0.00000 0.06390 0.06438 1.87887 D61 1.76973 -0.00131 0.00000 0.03545 0.03476 1.80449 D62 -2.24612 0.00073 0.00000 0.10920 0.10914 -2.13698 D63 -0.22999 -0.00361 0.00000 0.06520 0.06534 -0.16465 D64 2.74497 0.00082 0.00000 -0.00273 -0.00227 2.74270 D65 -1.51012 -0.00043 0.00000 -0.01833 -0.01806 -1.52818 D66 0.55941 -0.00165 0.00000 -0.05186 -0.05268 0.50673 D67 -1.42831 0.00010 0.00000 -0.03624 -0.03576 -1.46407 D68 0.59978 -0.00116 0.00000 -0.05183 -0.05154 0.54824 D69 2.66931 -0.00237 0.00000 -0.08536 -0.08617 2.58315 D70 0.63133 -0.00111 0.00000 -0.03689 -0.03714 0.59419 D71 2.65942 -0.00237 0.00000 -0.05249 -0.05293 2.60650 D72 -1.55423 -0.00358 0.00000 -0.08602 -0.08755 -1.64178 D73 1.02956 0.00326 0.00000 0.06144 0.06249 1.09206 D74 3.07478 0.00324 0.00000 0.06107 0.06213 3.13692 D75 -1.03101 0.00157 0.00000 0.04750 0.04895 -0.98207 D76 -1.15855 0.00098 0.00000 0.00861 0.00850 -1.15005 D77 0.88667 0.00095 0.00000 0.00824 0.00814 0.89481 D78 3.06406 -0.00071 0.00000 -0.00533 -0.00505 3.05901 D79 3.09350 0.00237 0.00000 0.02534 0.02526 3.11876 D80 -1.14446 0.00235 0.00000 0.02496 0.02490 -1.11956 D81 1.03293 0.00068 0.00000 0.01139 0.01171 1.04464 D82 0.33910 0.00394 0.00000 -0.04159 -0.04066 0.29844 D83 2.36124 0.00676 0.00000 -0.04074 -0.04047 2.32077 D84 -1.91876 0.00286 0.00000 -0.08340 -0.08368 -2.00243 D85 -1.72955 0.00052 0.00000 -0.07337 -0.07238 -1.80193 D86 0.29259 0.00334 0.00000 -0.07252 -0.07219 0.22040 D87 2.29578 -0.00056 0.00000 -0.11517 -0.11540 2.18038 D88 2.50624 0.00051 0.00000 -0.07495 -0.07421 2.43203 D89 -1.75480 0.00333 0.00000 -0.07410 -0.07402 -1.82882 D90 0.24839 -0.00057 0.00000 -0.11675 -0.11723 0.13116 Item Value Threshold Converged? Maximum Force 0.032345 0.000450 NO RMS Force 0.005546 0.000300 NO Maximum Displacement 0.800814 0.001800 NO RMS Displacement 0.204780 0.001200 NO Predicted change in Energy=-3.430238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639808 0.527971 0.594567 2 6 0 0.680791 0.524055 0.741586 3 6 0 -1.267413 -0.696048 1.131344 4 1 0 -1.031973 -0.979461 2.138130 5 6 0 1.135500 -0.808867 1.220616 6 1 0 0.942504 -1.078797 2.241373 7 6 0 -1.598982 1.527843 0.026553 8 1 0 -1.979310 2.171349 0.846479 9 1 0 -1.108297 2.193561 -0.700518 10 6 0 -2.799769 0.745715 -0.550555 11 1 0 -3.313214 1.301893 -1.348236 12 1 0 -3.525466 0.654090 0.290333 13 6 0 -2.478013 -0.687822 -1.021896 14 1 0 -3.408624 -1.151355 -1.384047 15 1 0 -1.776675 -0.643288 -1.877095 16 6 0 -1.793112 -1.553592 0.076274 17 1 0 -2.375705 -2.427326 0.383884 18 1 0 -0.853987 -2.008168 -0.457153 19 6 0 1.804485 1.364062 0.216619 20 1 0 2.307205 1.911428 1.039284 21 1 0 1.427366 2.126250 -0.484574 22 6 0 2.848620 0.395592 -0.389238 23 1 0 3.485125 0.896702 -1.132353 24 1 0 3.513500 0.112039 0.460700 25 6 0 2.281623 -0.927464 -0.948212 26 1 0 1.590634 -0.713735 -1.785129 27 1 0 3.112714 -1.525130 -1.352716 28 6 0 1.471318 -1.714714 0.129216 29 1 0 0.488510 -2.022099 -0.416119 30 1 0 1.921039 -2.674182 0.411089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328763 0.000000 3 C 1.476563 2.331536 0.000000 4 H 2.192882 2.672911 1.072088 0.000000 5 C 2.308851 1.487586 2.407217 2.359846 0.000000 6 H 2.792380 2.210653 2.502478 1.979668 1.073338 7 C 1.497465 2.591569 2.505233 3.326685 3.789907 8 H 2.135045 3.130610 2.968149 3.534602 4.327090 9 H 2.161231 2.840379 3.425036 4.258147 4.211883 10 C 2.454414 3.719282 2.693618 3.651077 4.586951 11 H 3.394192 4.574327 3.784889 4.750093 5.553860 12 H 2.904391 4.232391 2.762060 3.507186 4.972955 13 C 2.733149 3.815306 2.470235 3.487384 4.254526 14 H 3.794917 4.903940 3.334558 4.252499 5.248870 15 H 2.961997 3.776151 3.051694 4.097514 4.254879 16 C 2.435496 3.298401 1.457708 2.271609 3.231238 17 H 3.433877 4.263892 2.187312 2.641838 3.955768 18 H 2.753905 3.194475 2.101405 2.797393 2.865535 19 C 2.610836 1.497962 3.810162 4.150879 2.485392 20 H 3.285820 2.158391 4.425528 4.551352 2.967453 21 H 2.827057 2.151249 4.223552 4.751038 3.407018 22 C 3.626917 2.448418 4.521678 4.830875 2.641426 23 H 4.487014 3.393347 5.499800 5.883895 3.737134 24 H 4.176229 2.876264 4.894885 4.966534 2.660907 25 C 3.610155 2.743171 4.119923 4.528590 2.455907 26 H 3.489937 2.957064 4.083450 4.726588 3.041497 27 H 4.699847 3.807822 5.103278 5.446300 3.323319 28 C 3.114970 2.451941 3.089109 3.292840 1.457562 29 H 2.966049 2.803596 2.690041 3.150103 2.137623 30 H 4.104313 3.446180 3.820734 3.817725 2.179863 6 7 8 9 10 6 H 0.000000 7 C 4.261356 0.000000 8 H 4.587611 1.109516 0.000000 9 H 4.854775 1.101174 1.775487 0.000000 10 C 5.012815 1.544884 2.158075 2.231552 0.000000 11 H 6.055090 2.209002 2.711462 2.465009 1.099661 12 H 5.174187 2.131751 2.236508 3.032237 1.114506 13 C 4.743598 2.604058 3.451722 3.206521 1.542958 14 H 5.664032 3.527421 4.249535 4.116695 2.159696 15 H 4.954330 2.892967 3.921874 3.143052 2.176180 16 C 3.520892 3.087945 3.808290 3.887613 2.587100 17 H 4.034763 4.046523 4.638851 4.912723 3.334846 18 H 3.372411 3.645870 4.520417 4.216448 3.373227 19 C 3.287887 3.412703 3.919891 3.164413 4.708510 20 H 3.499839 4.053524 4.298714 3.843457 5.474272 21 H 4.235352 3.126999 3.657756 2.545732 4.447347 22 C 3.567522 4.608258 5.290484 4.357383 5.661529 23 H 4.663641 5.252576 5.949837 4.792479 6.313571 24 H 3.346477 5.322637 5.878822 5.200209 6.425072 25 C 3.462600 4.694444 5.565888 4.614511 5.364532 26 H 4.094639 4.298898 5.290895 4.112540 4.788508 27 H 4.222145 5.781273 6.665518 5.663123 6.384172 28 C 2.268313 4.466706 5.246216 4.755785 4.975739 29 H 2.856256 4.141941 5.026858 4.516909 4.300191 30 H 2.617771 5.495037 6.235500 5.840160 5.908171 11 12 13 14 15 11 H 0.000000 12 H 1.774714 0.000000 13 C 2.182435 2.149379 0.000000 14 H 2.455364 2.465124 1.100932 0.000000 15 H 2.534634 3.072329 1.106899 1.778901 0.000000 16 C 3.534648 2.814380 1.557121 2.214546 2.155128 17 H 4.217373 3.290263 2.238874 2.412592 2.941710 18 H 4.218806 3.844887 2.167881 2.849462 2.174968 19 C 5.351961 5.377534 4.907540 6.005495 4.608449 20 H 6.136847 6.013474 5.822618 6.922707 5.631156 21 H 4.888617 5.224775 4.843522 5.910884 4.458176 22 C 6.301528 6.415420 5.472391 6.521947 4.968535 23 H 6.813824 7.157604 6.171057 7.195948 5.532879 24 H 7.161845 7.061862 6.223834 7.274274 5.832817 25 C 6.035913 6.144721 4.766235 5.711304 4.172932 26 H 5.319902 5.687967 4.139697 5.034378 3.369301 27 H 7.020301 7.177329 5.662752 6.532116 4.995872 28 C 5.845898 5.532183 4.239904 5.140153 3.965185 29 H 5.135257 4.875763 3.308704 4.108860 3.027645 30 H 6.804542 6.384074 5.034951 5.826390 4.799313 16 17 18 19 20 16 C 0.000000 17 H 1.094281 0.000000 18 H 1.171810 1.788480 0.000000 19 C 4.634124 5.645936 4.346652 0.000000 20 H 5.454021 6.417475 5.253161 1.108654 0.000000 21 H 4.922120 5.996051 4.722155 1.102190 1.772684 22 C 5.055857 5.988335 4.414972 1.547648 2.152107 23 H 5.943443 6.906336 5.265175 2.205154 2.670801 24 H 5.575145 6.413815 4.940919 2.132573 2.242256 25 C 4.247949 5.070974 3.352777 2.614495 3.465560 26 H 3.952205 4.834549 3.068429 2.893090 3.922023 27 H 5.109790 5.826876 4.095129 3.538602 4.263853 28 C 3.268832 3.920748 2.415986 3.097983 3.830906 29 H 2.380703 3.001323 1.343196 3.687579 4.571486 30 H 3.893936 4.303916 2.982983 4.044603 4.644520 21 22 23 24 25 21 H 0.000000 22 C 2.241480 0.000000 23 H 2.483100 1.099305 0.000000 24 H 3.050008 1.115734 1.776041 0.000000 25 C 3.204667 1.544155 2.193150 2.140822 0.000000 26 H 3.127878 2.182120 2.570743 3.069701 1.106154 27 H 4.114201 2.164996 2.460187 2.475769 1.100700 28 C 3.889946 2.572770 3.530789 2.759966 1.561156 29 H 4.253815 3.378768 4.244066 3.804461 2.167165 30 H 4.908164 3.305214 4.192826 3.209582 2.242486 26 27 28 29 30 26 H 0.000000 27 H 1.778221 0.000000 28 C 2.163541 2.219515 0.000000 29 H 2.191047 2.830308 1.165242 0.000000 30 H 2.962413 2.418971 1.096485 1.778096 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 -0.614235 0.639727 0.563469 2 6 0 0.710028 0.688260 0.661368 3 6 0 -1.173641 -0.601567 1.134865 4 1 0 -0.890527 -0.864626 2.134874 5 6 0 1.233499 -0.620827 1.135900 6 1 0 1.088778 -0.886750 2.165655 7 6 0 -1.631772 1.595637 0.021940 8 1 0 -2.006441 2.233000 0.849236 9 1 0 -1.194382 2.271717 -0.729186 10 6 0 -2.821645 0.761575 -0.502666 11 1 0 -3.385283 1.288777 -1.286007 12 1 0 -3.511843 0.651334 0.365434 13 6 0 -2.461948 -0.663610 -0.971905 14 1 0 -3.386516 -1.166571 -1.294792 15 1 0 -1.794768 -0.601516 -1.852950 16 6 0 -1.704022 -1.490254 0.108296 17 1 0 -2.240517 -2.382331 0.445672 18 1 0 -0.768174 -1.914182 -0.455274 19 6 0 1.780173 1.565075 0.087019 20 1 0 2.291126 2.140394 0.885173 21 1 0 1.348202 2.304430 -0.606938 22 6 0 2.838195 0.630910 -0.547915 23 1 0 3.427006 1.147950 -1.318916 24 1 0 3.544376 0.382517 0.279414 25 6 0 2.302898 -0.719052 -1.072768 26 1 0 1.573838 -0.541289 -1.885448 27 1 0 3.141167 -1.288696 -1.502130 28 6 0 1.563943 -1.525018 0.041490 29 1 0 0.574451 -1.875979 -0.464001 30 1 0 2.060671 -2.463309 0.315625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6600996 0.7140475 0.6207858 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 419.6489084621 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.019044 -0.001597 0.016056 Ang= 2.86 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) = 0.131142626591 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022918802 0.022193007 0.008121544 2 6 0.028374649 0.006741037 -0.004555197 3 6 0.061152083 -0.014799161 -0.000561049 4 1 -0.018603829 -0.000808053 0.005149880 5 6 -0.067100040 -0.012341833 0.004465252 6 1 0.019928058 -0.000943606 0.003132561 7 6 0.002436408 -0.005897769 -0.002895669 8 1 0.002242714 0.002714288 -0.000331455 9 1 -0.001621070 -0.001233567 -0.002361728 10 6 -0.004858850 -0.002421034 0.005795799 11 1 0.002427067 0.001328671 -0.001110490 12 1 -0.002948970 0.000194585 -0.002519754 13 6 0.003469408 0.001173684 0.000559787 14 1 0.000438787 -0.002734138 0.000901780 15 1 -0.002332571 0.001545766 -0.002105898 16 6 -0.003233330 0.003356511 -0.011973519 17 1 -0.003908064 0.002539335 0.002590737 18 1 -0.003004103 -0.002431292 0.004167051 19 6 -0.006017474 -0.000933219 0.002143030 20 1 -0.002784368 0.002529286 0.000586601 21 1 0.002364343 -0.001656285 -0.002786583 22 6 0.004704014 -0.003153917 0.004589508 23 1 -0.002364911 0.000954743 -0.001643698 24 1 0.003527290 0.000775699 -0.002574350 25 6 -0.003148313 0.002559284 0.001841108 26 1 0.002284844 0.001293784 -0.001602747 27 1 -0.000978710 -0.002323931 0.000951870 28 6 0.006580307 0.002215504 -0.013911834 29 1 0.001859996 -0.002624961 0.003711442 30 1 0.004033441 0.002187582 0.002226021 ------------------------------------------------------------------- Cartesian Forces: Max 0.067100040 RMS 0.011676744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031964615 RMS 0.005222167 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05993 -0.00239 0.00173 0.00251 0.00297 Eigenvalues --- 0.00661 0.01123 0.01267 0.01696 0.01976 Eigenvalues --- 0.02551 0.02755 0.03020 0.03058 0.03070 Eigenvalues --- 0.03158 0.03186 0.03304 0.03373 0.03454 Eigenvalues --- 0.03567 0.03726 0.04179 0.04260 0.04611 Eigenvalues --- 0.04757 0.05774 0.06045 0.06319 0.06635 Eigenvalues --- 0.06669 0.06766 0.06851 0.06870 0.07120 Eigenvalues --- 0.07266 0.07401 0.07474 0.07586 0.07617 Eigenvalues --- 0.08918 0.09008 0.09539 0.09620 0.10048 Eigenvalues --- 0.12723 0.13147 0.14314 0.15183 0.16369 Eigenvalues --- 0.16482 0.17331 0.23411 0.23919 0.24588 Eigenvalues --- 0.24708 0.25008 0.25364 0.25404 0.25413 Eigenvalues --- 0.25430 0.25446 0.25473 0.25480 0.25990 Eigenvalues --- 0.26229 0.26283 0.27187 0.27454 0.27567 Eigenvalues --- 0.31280 0.31631 0.31682 0.34709 0.34726 Eigenvalues --- 0.35008 0.35071 0.39154 0.40893 0.41939 Eigenvalues --- 0.48375 0.50097 0.59093 0.87539 Eigenvectors required to have negative eigenvalues: D16 D18 D32 D31 D5 1 -0.34944 -0.30505 0.26185 0.23706 -0.21503 D15 D33 D21 D28 D17 1 -0.21082 0.20935 0.19756 0.18166 -0.16643 RFO step: Lambda0=1.214821005D-02 Lambda=-3.64962296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.16052993 RMS(Int)= 0.01984138 Iteration 2 RMS(Cart)= 0.02494147 RMS(Int)= 0.00223445 Iteration 3 RMS(Cart)= 0.00054637 RMS(Int)= 0.00217939 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00217939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51100 -0.00905 0.00000 -0.01221 -0.01221 2.49879 R2 2.79030 -0.00228 0.00000 0.00873 0.00878 2.79908 R3 2.82980 -0.00242 0.00000 -0.02253 -0.02113 2.80866 R4 2.81113 -0.00006 0.00000 0.00701 0.00847 2.81960 R5 2.83074 -0.00442 0.00000 -0.02850 -0.02742 2.80332 R6 2.02595 0.00096 0.00000 0.00622 0.00622 2.03218 R7 2.75467 0.00472 0.00000 0.01621 0.01798 2.77265 R8 2.02832 -0.00037 0.00000 -0.00616 -0.00616 2.02216 R9 2.75439 0.00540 0.00000 0.02199 0.02293 2.77732 R10 2.09668 0.00056 0.00000 0.00853 0.00853 2.10521 R11 2.08092 0.00009 0.00000 -0.00337 -0.00337 2.07754 R12 2.91941 0.00179 0.00000 -0.00169 -0.00197 2.91744 R13 2.07806 0.00034 0.00000 -0.00037 -0.00037 2.07768 R14 2.10611 0.00000 0.00000 0.00312 0.00312 2.10923 R15 2.91577 0.00180 0.00000 -0.00083 -0.00334 2.91242 R16 2.08046 0.00048 0.00000 0.00302 0.00302 2.08348 R17 2.09174 0.00021 0.00000 0.00026 0.00026 2.09200 R18 2.94253 -0.00028 0.00000 -0.00720 -0.00749 2.93504 R19 2.06789 0.00078 0.00000 0.00122 0.00122 2.06911 R20 2.21440 -0.00336 0.00000 -0.00923 -0.00923 2.20517 R21 2.09505 0.00042 0.00000 0.00120 0.00120 2.09625 R22 2.08284 -0.00018 0.00000 -0.00440 -0.00440 2.07843 R23 2.92463 0.00213 0.00000 0.01356 0.01265 2.93728 R24 2.07739 0.00018 0.00000 -0.00131 -0.00131 2.07607 R25 2.10843 -0.00006 0.00000 0.00132 0.00132 2.10976 R26 2.91803 0.00233 0.00000 0.00572 0.00427 2.92230 R27 2.09033 0.00004 0.00000 -0.00043 -0.00043 2.08990 R28 2.08002 0.00017 0.00000 0.00140 0.00140 2.08142 R29 2.95016 0.00042 0.00000 0.00719 0.00623 2.95639 R30 2.20199 -0.00261 0.00000 -0.01359 -0.01359 2.18840 R31 2.07206 0.00031 0.00000 -0.00264 -0.00264 2.06942 A1 1.96034 -0.03196 0.00000 -0.15942 -0.15983 1.80052 A2 2.31929 0.02069 0.00000 0.12753 0.12363 2.44292 A3 2.00330 0.01137 0.00000 0.02929 0.02783 2.03113 A4 1.91991 -0.02875 0.00000 -0.11478 -0.11486 1.80504 A5 2.35338 0.01408 0.00000 0.08822 0.08809 2.44146 A6 1.96711 0.01454 0.00000 0.02497 0.02585 1.99296 A7 2.05690 0.01218 0.00000 0.03808 0.03877 2.09568 A8 1.95825 -0.00518 0.00000 0.01452 0.01246 1.97071 A9 2.21853 -0.00332 0.00000 -0.02770 -0.02967 2.18886 A10 2.06760 0.01094 0.00000 0.05471 0.04227 2.10987 A11 1.96727 -0.00693 0.00000 -0.01801 -0.02368 1.94359 A12 2.21085 -0.00021 0.00000 0.03111 0.01854 2.22939 A13 1.90341 -0.00076 0.00000 -0.02467 -0.02453 1.87888 A14 1.94840 0.00303 0.00000 0.02835 0.02703 1.97543 A15 1.87708 -0.00246 0.00000 0.01323 0.01462 1.89171 A16 1.86507 -0.00074 0.00000 -0.01267 -0.01224 1.85284 A17 1.87890 0.00261 0.00000 -0.00625 -0.00893 1.86997 A18 1.98861 -0.00161 0.00000 -0.00099 0.00017 1.98879 A19 1.95825 0.00035 0.00000 0.00264 0.00287 1.96112 A20 1.83991 0.00144 0.00000 -0.00423 -0.00478 1.83513 A21 2.00689 -0.00244 0.00000 0.00726 0.00752 2.01441 A22 1.85965 -0.00069 0.00000 -0.00675 -0.00666 1.85299 A23 1.92376 -0.00017 0.00000 0.00668 0.00686 1.93062 A24 1.86490 0.00179 0.00000 -0.00808 -0.00856 1.85634 A25 1.89167 -0.00036 0.00000 -0.01002 -0.00969 1.88198 A26 1.90791 -0.00108 0.00000 0.00807 0.00834 1.91625 A27 1.97453 0.00292 0.00000 0.00555 0.00445 1.97898 A28 1.87379 -0.00002 0.00000 -0.00132 -0.00144 1.87234 A29 1.94948 -0.00166 0.00000 -0.00414 -0.00333 1.94615 A30 1.86352 0.00006 0.00000 0.00214 0.00190 1.86542 A31 1.91983 0.00268 0.00000 0.01626 0.01855 1.93838 A32 2.04683 -0.00169 0.00000 0.00468 0.00352 2.05035 A33 1.84281 -0.00127 0.00000 -0.02419 -0.02484 1.81797 A34 1.99108 -0.00188 0.00000 -0.00439 -0.00392 1.98716 A35 1.82054 0.00229 0.00000 0.01248 0.01041 1.83095 A36 1.81822 0.00022 0.00000 -0.00785 -0.00750 1.81071 A37 1.93582 -0.00124 0.00000 -0.00475 -0.00569 1.93012 A38 1.93271 0.00385 0.00000 0.03036 0.03104 1.96376 A39 1.86751 -0.00336 0.00000 -0.02365 -0.02348 1.84402 A40 1.86064 -0.00072 0.00000 -0.00167 -0.00170 1.85894 A41 1.86870 0.00412 0.00000 0.00311 0.00356 1.87226 A42 1.99822 -0.00264 0.00000 -0.00414 -0.00465 1.99357 A43 1.94981 0.00128 0.00000 0.00935 0.01068 1.96049 A44 1.83678 0.00183 0.00000 -0.01363 -0.01308 1.82370 A45 2.01546 -0.00411 0.00000 0.02030 0.01720 2.03266 A46 1.86060 -0.00108 0.00000 -0.00684 -0.00729 1.85331 A47 1.93743 -0.00018 0.00000 -0.00894 -0.00875 1.92868 A48 1.85128 0.00269 0.00000 -0.00361 -0.00210 1.84918 A49 1.91528 -0.00222 0.00000 0.00494 0.00460 1.91988 A50 1.89761 -0.00106 0.00000 -0.02258 -0.02211 1.87549 A51 1.95285 0.00584 0.00000 0.03018 0.03008 1.98293 A52 1.87395 0.00060 0.00000 0.00552 0.00546 1.87941 A53 1.87064 -0.00078 0.00000 -0.01501 -0.01543 1.85521 A54 1.95166 -0.00259 0.00000 -0.00342 -0.00295 1.94871 A55 1.89965 0.00133 0.00000 -0.02341 -0.02151 1.87815 A56 1.89658 -0.00078 0.00000 0.00437 0.00443 1.90101 A57 2.03289 -0.00132 0.00000 0.00979 0.00869 2.04158 A58 1.82122 0.00226 0.00000 0.01067 0.00969 1.83091 A59 1.98864 -0.00140 0.00000 0.00961 0.00945 1.99809 A60 1.80844 0.00026 0.00000 -0.00944 -0.00923 1.79920 D1 0.14764 -0.00198 0.00000 0.09035 0.08918 0.23682 D2 2.94490 -0.00199 0.00000 0.07788 0.07668 3.02158 D3 -3.02010 0.00272 0.00000 -0.04291 -0.04171 -3.06181 D4 -0.22284 0.00272 0.00000 -0.05538 -0.05420 -0.27704 D5 0.91252 0.00762 0.00000 -0.11395 -0.10271 0.80981 D6 -1.92028 -0.00263 0.00000 -0.18317 -0.17316 -2.09344 D7 -2.20797 0.00353 0.00000 -0.00863 -0.01130 -2.21927 D8 1.24242 -0.00672 0.00000 -0.07785 -0.08175 1.16067 D9 -1.62630 -0.00064 0.00000 0.16954 0.17426 -1.45204 D10 0.43055 -0.00022 0.00000 0.15537 0.15946 0.59001 D11 2.62409 -0.00198 0.00000 0.18269 0.18988 2.81396 D12 1.48865 0.00366 0.00000 0.03165 0.03010 1.51875 D13 -2.73768 0.00408 0.00000 0.01749 0.01530 -2.72238 D14 -0.54415 0.00232 0.00000 0.04481 0.04572 -0.49843 D15 -1.28136 -0.00466 0.00000 -0.28064 -0.28154 -1.56290 D16 1.58911 0.00854 0.00000 -0.03710 -0.03606 1.55305 D17 2.12272 -0.00679 0.00000 -0.29207 -0.29473 1.82799 D18 -1.29000 0.00641 0.00000 -0.04852 -0.04924 -1.33924 D19 2.00659 0.00160 0.00000 0.08024 0.08008 2.08666 D20 -0.05557 0.00082 0.00000 0.06602 0.06586 0.01029 D21 -2.24417 0.00393 0.00000 0.06775 0.06810 -2.17606 D22 -1.48602 -0.00447 0.00000 0.04839 0.04943 -1.43659 D23 2.73500 -0.00525 0.00000 0.03416 0.03522 2.77022 D24 0.54641 -0.00214 0.00000 0.03589 0.03746 0.58387 D25 -0.71046 0.00734 0.00000 0.04507 0.04712 -0.66333 D26 -3.02378 0.00900 0.00000 0.03026 0.02989 -2.99390 D27 1.24427 0.01054 0.00000 0.05454 0.05456 1.29883 D28 2.77482 -0.00737 0.00000 -0.04729 -0.04316 2.73166 D29 0.46149 -0.00571 0.00000 -0.06210 -0.06040 0.40109 D30 -1.55365 -0.00416 0.00000 -0.03782 -0.03572 -1.58937 D31 0.74767 -0.00825 0.00000 0.03931 0.03900 0.78667 D32 -1.22557 -0.01119 0.00000 0.03653 0.03641 -1.18915 D33 3.02470 -0.01013 0.00000 0.03933 0.03956 3.06426 D34 -2.69185 0.00820 0.00000 0.31034 0.30911 -2.38275 D35 1.61810 0.00526 0.00000 0.30757 0.30652 1.92462 D36 -0.41482 0.00632 0.00000 0.31037 0.30967 -0.10515 D37 -2.69976 -0.00087 0.00000 -0.02728 -0.02780 -2.72756 D38 1.56625 -0.00108 0.00000 -0.01809 -0.01853 1.54772 D39 -0.48286 -0.00290 0.00000 -0.00931 -0.00889 -0.49176 D40 1.53462 -0.00005 0.00000 -0.00202 -0.00197 1.53265 D41 -0.48256 -0.00026 0.00000 0.00717 0.00731 -0.47525 D42 -2.53167 -0.00208 0.00000 0.01595 0.01694 -2.51473 D43 -0.53037 0.00008 0.00000 0.01861 0.01908 -0.51129 D44 -2.54754 -0.00012 0.00000 0.02780 0.02835 -2.51919 D45 1.68653 -0.00194 0.00000 0.03658 0.03799 1.72452 D46 3.11469 -0.00054 0.00000 -0.02988 -0.03077 3.08392 D47 -1.13131 -0.00136 0.00000 -0.03264 -0.03339 -1.16470 D48 0.94270 -0.00016 0.00000 -0.02093 -0.02235 0.92034 D49 -0.93416 -0.00223 0.00000 -0.01432 -0.01422 -0.94838 D50 1.10302 -0.00305 0.00000 -0.01708 -0.01684 1.08618 D51 -3.10616 -0.00185 0.00000 -0.00536 -0.00580 -3.11196 D52 1.07977 -0.00214 0.00000 -0.02334 -0.02333 1.05643 D53 3.11695 -0.00296 0.00000 -0.02610 -0.02595 3.09100 D54 -1.09223 -0.00177 0.00000 -0.01439 -0.01492 -1.10714 D55 -0.29502 -0.00034 0.00000 0.00183 0.00135 -0.29366 D56 2.04670 -0.00194 0.00000 0.02033 0.02120 2.06790 D57 -2.26415 -0.00119 0.00000 0.01634 0.01658 -2.24757 D58 -2.43518 -0.00079 0.00000 0.01406 0.01334 -2.42184 D59 -0.09346 -0.00238 0.00000 0.03256 0.03319 -0.06028 D60 1.87887 -0.00163 0.00000 0.02857 0.02857 1.90744 D61 1.80449 0.00010 0.00000 0.01661 0.01574 1.82023 D62 -2.13698 -0.00150 0.00000 0.03510 0.03559 -2.10139 D63 -0.16465 -0.00075 0.00000 0.03112 0.03097 -0.13368 D64 2.74270 0.00016 0.00000 -0.02987 -0.02926 2.71344 D65 -1.52818 0.00055 0.00000 -0.04113 -0.04018 -1.56836 D66 0.50673 0.00286 0.00000 -0.04368 -0.04235 0.46438 D67 -1.46407 -0.00088 0.00000 -0.04610 -0.04607 -1.51014 D68 0.54824 -0.00050 0.00000 -0.05737 -0.05699 0.49124 D69 2.58315 0.00181 0.00000 -0.05991 -0.05916 2.52399 D70 0.59419 -0.00054 0.00000 -0.04851 -0.04852 0.54567 D71 2.60650 -0.00015 0.00000 -0.05977 -0.05945 2.54705 D72 -1.64178 0.00216 0.00000 -0.06232 -0.06161 -1.70339 D73 1.09206 0.00109 0.00000 0.06134 0.06130 1.15336 D74 3.13692 -0.00006 0.00000 0.05775 0.05772 -3.08855 D75 -0.98207 -0.00015 0.00000 0.05781 0.05826 -0.92381 D76 -1.15005 0.00303 0.00000 0.03870 0.03910 -1.11094 D77 0.89481 0.00188 0.00000 0.03510 0.03552 0.93033 D78 3.05901 0.00178 0.00000 0.03516 0.03606 3.09507 D79 3.11876 0.00289 0.00000 0.05330 0.05316 -3.11126 D80 -1.11956 0.00174 0.00000 0.04970 0.04957 -1.06999 D81 1.04464 0.00164 0.00000 0.04976 0.05011 1.09475 D82 0.29844 -0.00030 0.00000 -0.06659 -0.06759 0.23084 D83 2.32077 0.00054 0.00000 -0.06674 -0.06742 2.25335 D84 -2.00243 0.00153 0.00000 -0.06730 -0.06827 -2.07071 D85 -1.80193 -0.00053 0.00000 -0.08088 -0.08103 -1.88296 D86 0.22040 0.00031 0.00000 -0.08103 -0.08085 0.13955 D87 2.18038 0.00130 0.00000 -0.08159 -0.08171 2.09867 D88 2.43203 0.00067 0.00000 -0.07649 -0.07669 2.35533 D89 -1.82882 0.00151 0.00000 -0.07664 -0.07652 -1.90534 D90 0.13116 0.00250 0.00000 -0.07720 -0.07738 0.05378 Item Value Threshold Converged? Maximum Force 0.031965 0.000450 NO RMS Force 0.005222 0.000300 NO Maximum Displacement 0.688943 0.001800 NO RMS Displacement 0.167728 0.001200 NO Predicted change in Energy=-2.498737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600204 0.628555 0.425903 2 6 0 0.699296 0.624389 0.670375 3 6 0 -1.066727 -0.626102 1.060077 4 1 0 -0.743437 -0.880257 2.053723 5 6 0 0.961822 -0.772501 1.124296 6 1 0 0.888948 -1.036828 2.158652 7 6 0 -1.654035 1.527753 -0.112532 8 1 0 -1.988994 2.190723 0.717731 9 1 0 -1.289875 2.193660 -0.907900 10 6 0 -2.866721 0.665285 -0.523618 11 1 0 -3.491122 1.156622 -1.283572 12 1 0 -3.496269 0.590606 0.395023 13 6 0 -2.538099 -0.780754 -0.943430 14 1 0 -3.490107 -1.296544 -1.151316 15 1 0 -1.955160 -0.774594 -1.884533 16 6 0 -1.691101 -1.550226 0.106713 17 1 0 -2.189071 -2.436168 0.514135 18 1 0 -0.793018 -1.989195 -0.495341 19 6 0 1.921323 1.390707 0.323906 20 1 0 2.390253 1.810931 1.237160 21 1 0 1.710474 2.242367 -0.339350 22 6 0 2.914120 0.351682 -0.268348 23 1 0 3.651488 0.814025 -0.938776 24 1 0 3.486978 -0.021850 0.614112 25 6 0 2.289620 -0.898820 -0.929900 26 1 0 1.728060 -0.606442 -1.836675 27 1 0 3.117073 -1.553730 -1.245476 28 6 0 1.274667 -1.653872 -0.009422 29 1 0 0.323938 -1.783449 -0.657811 30 1 0 1.556466 -2.685471 0.226400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322302 0.000000 3 C 1.481210 2.198734 0.000000 4 H 2.224147 2.501817 1.075381 0.000000 5 C 2.211478 1.492068 2.034838 1.945085 0.000000 6 H 2.827277 2.238433 2.280401 1.643230 1.070081 7 C 1.486281 2.639541 2.521713 3.364575 3.696434 8 H 2.110514 3.111678 2.983669 3.573123 4.201583 9 H 2.168924 2.985023 3.445836 4.303345 4.242413 10 C 2.457649 3.760820 2.723187 3.679636 4.409148 11 H 3.399789 4.654114 3.814248 4.778723 5.417384 12 H 2.896478 4.204726 2.797383 3.534517 4.718525 13 C 2.759830 3.880659 2.490561 3.494802 4.065096 14 H 3.813812 4.955768 3.348511 4.241435 5.027196 15 H 3.023714 3.940919 3.079300 4.121808 4.190685 16 C 2.457442 3.280345 1.467225 2.266666 2.945901 17 H 3.453232 4.211185 2.198647 2.623175 3.614998 18 H 2.781812 3.227494 2.086207 2.780275 2.680117 19 C 2.636167 1.483454 3.679390 3.905188 2.498147 20 H 3.316471 2.142070 4.233343 4.210615 2.954197 21 H 2.920485 2.158675 4.230762 4.636729 3.433973 22 C 3.592926 2.420954 4.309050 4.504155 2.648530 23 H 4.469186 3.367606 5.322680 5.580413 3.742677 24 H 4.142886 2.862161 4.615218 4.550358 2.683315 25 C 3.538666 2.722164 3.911450 4.254619 2.449229 26 H 3.473512 2.976340 4.025219 4.617192 3.063012 27 H 4.623204 3.776286 4.866235 5.122676 3.297156 28 C 2.985653 2.446151 2.771690 2.987941 1.469695 29 H 2.801113 2.775366 2.494903 3.050814 2.145883 30 H 3.959014 3.447757 3.437609 3.447819 2.195284 6 7 8 9 10 6 H 0.000000 7 C 4.266394 0.000000 8 H 4.558058 1.114029 0.000000 9 H 4.958535 1.099388 1.769591 0.000000 10 C 4.919026 1.543843 2.153674 2.229360 0.000000 11 H 5.987081 2.209968 2.707575 2.462126 1.099463 12 H 4.998906 2.128305 2.221799 3.022510 1.116158 13 C 4.629594 2.607905 3.448281 3.225905 1.541189 14 H 5.495404 3.525179 4.231749 4.133012 2.152065 15 H 4.950259 2.920868 3.945380 3.194831 2.180891 16 C 3.336268 3.086000 3.802207 3.899628 2.586095 17 H 3.759892 4.048660 4.635688 4.926058 3.339933 18 H 3.283244 3.640991 4.513713 4.232415 3.368576 19 C 3.213257 3.604504 4.010698 3.531837 4.916290 20 H 3.348552 4.272952 4.426268 4.276810 5.661150 21 H 4.203337 3.447033 3.847875 3.054131 4.844776 22 C 3.452479 4.719689 5.328691 4.634165 5.794966 23 H 4.544375 5.416702 6.037743 5.130439 6.533110 24 H 3.188346 5.418422 5.906986 5.481180 6.491231 25 C 3.394125 4.701995 5.528697 4.730401 5.403642 26 H 4.105116 4.355000 5.307127 4.220322 4.945040 27 H 4.101196 5.791595 6.629255 5.794659 6.422686 28 C 2.286935 4.325583 5.095208 4.710376 4.774305 29 H 2.968020 3.895352 4.799563 4.299340 4.024253 30 H 2.626252 5.307867 6.048880 5.761441 5.599524 11 12 13 14 15 11 H 0.000000 12 H 1.771463 0.000000 13 C 2.185721 2.142470 0.000000 14 H 2.456729 2.439782 1.102532 0.000000 15 H 2.539671 3.071672 1.107037 1.779355 0.000000 16 C 3.535533 2.815122 1.553156 2.209845 2.153229 17 H 4.223178 3.299139 2.233095 2.401076 2.927311 18 H 4.218677 3.841313 2.169428 2.860832 2.180753 19 C 5.650959 5.476817 5.119358 6.219419 4.959118 20 H 6.432167 6.070381 5.980004 7.066813 5.942434 21 H 5.396943 5.511605 5.249242 6.342651 4.992645 22 C 6.534962 6.449049 5.609352 6.671612 5.252660 23 H 7.159129 7.274569 6.391738 7.449970 5.903614 24 H 7.326928 7.013476 6.269244 7.308988 6.035455 25 C 6.145478 6.119667 4.829181 5.797625 4.352575 26 H 5.536621 5.805774 4.362153 5.308034 3.687366 27 H 7.142527 7.143228 5.715740 6.612854 5.171362 28 C 5.677595 5.288014 4.021429 4.912706 3.836789 29 H 4.856982 4.619370 3.046019 3.876541 2.777935 30 H 6.520724 6.024221 4.664966 5.412497 4.520952 16 17 18 19 20 16 C 0.000000 17 H 1.094925 0.000000 18 H 1.166926 1.779828 0.000000 19 C 4.663247 5.619297 4.411638 0.000000 20 H 5.406731 6.287354 5.251260 1.109287 0.000000 21 H 5.114044 6.150087 4.919138 1.099859 1.770203 22 C 4.996597 5.867448 4.390228 1.554343 2.161111 23 H 5.935148 6.840090 5.273358 2.218196 2.705408 24 H 5.422721 6.168992 4.839391 2.128570 2.224878 25 C 4.164738 4.950490 3.298548 2.636210 3.471171 26 H 4.044521 4.921190 3.172856 2.948570 3.966189 27 H 4.994694 5.659512 4.005140 3.544360 4.244137 28 C 2.969851 3.589370 2.150321 3.130293 3.847514 29 H 2.167781 2.848634 1.147310 3.686553 4.558524 30 H 3.442354 3.764836 2.554562 4.093636 4.683425 21 22 23 24 25 21 H 0.000000 22 C 2.242431 0.000000 23 H 2.483346 1.098611 0.000000 24 H 3.031787 1.116435 1.771217 0.000000 25 C 3.248262 1.546417 2.188287 2.141662 0.000000 26 H 3.218385 2.187325 2.554119 3.072767 1.105927 27 H 4.148486 2.150945 2.446616 2.437530 1.101442 28 C 3.934394 2.603285 3.550139 2.818974 1.564453 29 H 4.269788 3.379276 4.230649 3.837426 2.172672 30 H 4.962597 3.363376 4.241842 3.312412 2.250926 26 27 28 29 30 26 H 0.000000 27 H 1.782198 0.000000 28 C 2.154420 2.220881 0.000000 29 H 2.178674 2.863515 1.158052 0.000000 30 H 2.933953 2.425437 1.095088 1.764822 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 -0.556539 0.765715 0.378000 2 6 0 0.753561 0.784898 0.556195 3 6 0 -0.978694 -0.450874 1.109901 4 1 0 -0.603598 -0.641787 2.099496 5 6 0 1.051828 -0.579942 1.080138 6 1 0 1.033414 -0.781087 2.130982 7 6 0 -1.644566 1.623518 -0.159960 8 1 0 -1.943803 2.333762 0.644448 9 1 0 -1.327099 2.241963 -1.011662 10 6 0 -2.868045 0.729726 -0.456078 11 1 0 -3.534410 1.169692 -1.211859 12 1 0 -3.450017 0.707202 0.496082 13 6 0 -2.547089 -0.737090 -0.803502 14 1 0 -3.503355 -1.270763 -0.931274 15 1 0 -2.012136 -0.784628 -1.771539 16 6 0 -1.641218 -1.435507 0.247166 17 1 0 -2.109663 -2.298126 0.732251 18 1 0 -0.770290 -1.904593 -0.371832 19 6 0 1.949318 1.536527 0.102484 20 1 0 2.459398 2.014756 0.963665 21 1 0 1.697372 2.344718 -0.599684 22 6 0 2.921055 0.469729 -0.475141 23 1 0 3.619448 0.895039 -1.208834 24 1 0 3.540961 0.154492 0.398225 25 6 0 2.276147 -0.822849 -1.027174 26 1 0 1.667080 -0.590025 -1.920430 27 1 0 3.092956 -1.490435 -1.343917 28 6 0 1.315856 -1.526847 -0.012412 29 1 0 0.335105 -1.701923 -0.602801 30 1 0 1.618953 -2.540276 0.270982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7358533 0.7245503 0.6199825 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 422.1462148373 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 0.029730 -0.005153 0.013783 Ang= 3.80 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) = 0.121948520431 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0028 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 -0.038406278 0.024323951 0.014724793 2 6 0.042721368 0.012546063 -0.004284108 3 6 0.052888174 -0.021571028 -0.007867633 4 1 -0.036009771 0.001929693 0.018989886 5 6 -0.062715482 -0.011801082 -0.004166900 6 1 0.025875432 -0.003069900 0.005552869 7 6 0.002377520 -0.001499387 -0.001057724 8 1 0.001532791 0.003301729 -0.001411677 9 1 0.000023243 -0.002293988 -0.002909097 10 6 -0.004148258 -0.002843896 0.008100203 11 1 0.002806528 0.001200389 -0.001926574 12 1 -0.003135960 0.000124159 -0.002296872 13 6 0.002948022 0.001440690 0.000626305 14 1 0.001045061 -0.002852447 0.000608493 15 1 -0.002702374 0.001835116 -0.001555691 16 6 -0.013517032 0.001566491 -0.009658277 17 1 -0.003958075 0.003739981 0.003685798 18 1 -0.022515093 -0.007704338 -0.000179717 19 6 -0.001064747 -0.002262024 -0.003953219 20 1 -0.001960564 0.002800516 0.000160133 21 1 0.000906109 -0.001442853 -0.002967173 22 6 0.004232413 -0.003745609 0.007613560 23 1 -0.002818859 0.002215394 -0.001914856 24 1 0.003584233 0.000074831 -0.002577487 25 6 -0.003382856 0.000809565 0.000761412 26 1 0.003229333 0.001804556 -0.001459649 27 1 -0.001882312 -0.002891800 0.000052999 28 6 0.028429451 0.005067466 -0.010702691 29 1 0.019558194 -0.002957871 -0.003620684 30 1 0.006059789 0.002155634 0.003633580 ------------------------------------------------------------------- Cartesian Forces: Max 0.062715482 RMS 0.013649339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.078517866 RMS 0.013725675 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07419 -0.05181 0.00163 0.00258 0.00298 Eigenvalues --- 0.00668 0.01019 0.01251 0.01789 0.02042 Eigenvalues --- 0.02726 0.02857 0.03057 0.03069 0.03154 Eigenvalues --- 0.03158 0.03285 0.03372 0.03429 0.03498 Eigenvalues --- 0.03667 0.03840 0.04172 0.04389 0.04651 Eigenvalues --- 0.04797 0.05909 0.06137 0.06649 0.06704 Eigenvalues --- 0.06737 0.06852 0.06862 0.07197 0.07300 Eigenvalues --- 0.07440 0.07473 0.07606 0.07632 0.08383 Eigenvalues --- 0.08946 0.09140 0.09510 0.09635 0.09972 Eigenvalues --- 0.12716 0.13498 0.14539 0.15322 0.16339 Eigenvalues --- 0.17219 0.18418 0.23743 0.23999 0.24600 Eigenvalues --- 0.24708 0.25037 0.25365 0.25404 0.25415 Eigenvalues --- 0.25431 0.25446 0.25472 0.25484 0.26082 Eigenvalues --- 0.26253 0.26329 0.27184 0.27450 0.27564 Eigenvalues --- 0.31320 0.31664 0.31683 0.34707 0.34726 Eigenvalues --- 0.35028 0.35134 0.39118 0.40883 0.41930 Eigenvalues --- 0.48368 0.50085 0.61455 0.93419 Eigenvectors required to have negative eigenvalues: D35 D34 D36 D15 D17 1 -0.36447 -0.35046 -0.33773 0.32831 0.25018 D6 D9 D28 D11 D1 1 0.16830 -0.16707 0.16532 -0.15897 -0.14795 RFO step: Lambda0=3.979443233D-02 Lambda=-8.14277811D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09404225 RMS(Int)= 0.01228063 Iteration 2 RMS(Cart)= 0.02833803 RMS(Int)= 0.00198679 Iteration 3 RMS(Cart)= 0.00065318 RMS(Int)= 0.00194563 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00194563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49879 0.05642 0.00000 -0.00195 -0.00195 2.49684 R2 2.79908 0.03472 0.00000 0.05151 0.05261 2.85169 R3 2.80866 0.00118 0.00000 -0.03666 -0.03622 2.77244 R4 2.81960 0.02197 0.00000 0.01508 0.01330 2.83290 R5 2.80332 0.00923 0.00000 -0.02816 -0.02859 2.77473 R6 2.03218 0.00626 0.00000 -0.01923 -0.01923 2.01295 R7 2.77265 0.02493 0.00000 -0.00127 -0.00083 2.77182 R8 2.02216 0.00436 0.00000 -0.00147 -0.00147 2.02069 R9 2.77732 0.02748 0.00000 0.00199 0.00165 2.77897 R10 2.10521 0.00045 0.00000 -0.00130 -0.00130 2.10391 R11 2.07754 0.00072 0.00000 -0.00274 -0.00274 2.07480 R12 2.91744 -0.00224 0.00000 -0.00103 -0.00174 2.91570 R13 2.07768 0.00027 0.00000 0.00226 0.00226 2.07994 R14 2.10923 -0.00013 0.00000 -0.00428 -0.00428 2.10496 R15 2.91242 -0.00322 0.00000 -0.00324 -0.00387 2.90855 R16 2.08348 0.00032 0.00000 0.00184 0.00184 2.08533 R17 2.09200 -0.00009 0.00000 -0.00035 -0.00035 2.09165 R18 2.93504 -0.00299 0.00000 0.00134 0.00078 2.93582 R19 2.06911 0.00015 0.00000 0.00316 0.00316 2.07227 R20 2.20517 -0.01434 0.00000 0.00203 0.00203 2.20720 R21 2.09625 0.00036 0.00000 0.00342 0.00342 2.09967 R22 2.07843 0.00050 0.00000 -0.00340 -0.00340 2.07503 R23 2.93728 -0.00677 0.00000 -0.01726 -0.01617 2.92111 R24 2.07607 0.00021 0.00000 0.00250 0.00250 2.07857 R25 2.10976 -0.00022 0.00000 -0.00099 -0.00099 2.10876 R26 2.92230 -0.01259 0.00000 -0.02255 -0.02208 2.90022 R27 2.08990 0.00003 0.00000 0.00074 0.00074 2.09064 R28 2.08142 0.00029 0.00000 0.00313 0.00313 2.08455 R29 2.95639 -0.00684 0.00000 -0.01870 -0.01780 2.93858 R30 2.18840 -0.01370 0.00000 0.00486 0.00486 2.19326 R31 2.06942 0.00031 0.00000 0.00533 0.00533 2.07475 A1 1.80052 0.07852 0.00000 -0.04077 -0.04276 1.75775 A2 2.44292 -0.06027 0.00000 -0.01880 -0.02091 2.42201 A3 2.03113 -0.01951 0.00000 0.07137 0.07142 2.10255 A4 1.80504 0.05814 0.00000 -0.07171 -0.07078 1.73427 A5 2.44146 -0.03779 0.00000 -0.00296 -0.00092 2.44054 A6 1.99296 -0.02112 0.00000 0.09973 0.09265 2.08561 A7 2.09568 0.00596 0.00000 0.04456 0.04200 2.13768 A8 1.97071 0.01043 0.00000 -0.02992 -0.03081 1.93991 A9 2.18886 -0.00953 0.00000 0.01201 0.00913 2.19799 A10 2.10987 0.00518 0.00000 0.01200 0.01811 2.12799 A11 1.94359 0.00462 0.00000 0.04356 0.03140 1.97499 A12 2.22939 -0.00916 0.00000 -0.05544 -0.04940 2.17999 A13 1.87888 -0.00024 0.00000 0.03124 0.03089 1.90977 A14 1.97543 -0.00755 0.00000 -0.02218 -0.02197 1.95345 A15 1.89171 0.01306 0.00000 -0.03011 -0.02983 1.86188 A16 1.85284 0.00167 0.00000 0.00730 0.00739 1.86023 A17 1.86997 -0.00642 0.00000 0.00099 0.00095 1.87092 A18 1.98879 -0.00099 0.00000 0.01677 0.01616 2.00494 A19 1.96112 -0.00447 0.00000 -0.00561 -0.00509 1.95603 A20 1.83513 -0.00275 0.00000 0.00222 0.00163 1.83676 A21 2.01441 0.01217 0.00000 0.00712 0.00709 2.02150 A22 1.85299 0.00165 0.00000 0.00492 0.00496 1.85796 A23 1.93062 -0.00265 0.00000 -0.01203 -0.01239 1.91823 A24 1.85634 -0.00481 0.00000 0.00504 0.00536 1.86170 A25 1.88198 -0.00302 0.00000 -0.00872 -0.00911 1.87287 A26 1.91625 0.00590 0.00000 0.00075 0.00120 1.91745 A27 1.97898 -0.00418 0.00000 0.01565 0.01549 1.99447 A28 1.87234 -0.00106 0.00000 -0.00055 -0.00056 1.87178 A29 1.94615 0.00108 0.00000 -0.00818 -0.00755 1.93861 A30 1.86542 0.00164 0.00000 0.00050 -0.00007 1.86535 A31 1.93838 0.00112 0.00000 0.01468 0.01524 1.95362 A32 2.05035 0.00004 0.00000 -0.01227 -0.01203 2.03833 A33 1.81797 0.00891 0.00000 0.03191 0.03118 1.84915 A34 1.98716 -0.00527 0.00000 -0.01618 -0.01658 1.97058 A35 1.83095 -0.00138 0.00000 -0.00464 -0.00519 1.82576 A36 1.81071 -0.00229 0.00000 -0.00954 -0.00945 1.80126 A37 1.93012 -0.00479 0.00000 -0.00776 -0.00533 1.92479 A38 1.96376 -0.00958 0.00000 -0.02195 -0.02203 1.94173 A39 1.84402 0.02340 0.00000 0.02265 0.01793 1.86196 A40 1.85894 0.00352 0.00000 0.00654 0.00607 1.86501 A41 1.87226 -0.01191 0.00000 -0.02627 -0.02799 1.84427 A42 1.99357 -0.00147 0.00000 0.02520 0.02974 2.02331 A43 1.96049 -0.00146 0.00000 -0.00412 -0.00373 1.95676 A44 1.82370 -0.00280 0.00000 -0.00095 -0.00233 1.82137 A45 2.03266 0.00704 0.00000 0.00515 0.00654 2.03919 A46 1.85331 0.00090 0.00000 0.00398 0.00424 1.85754 A47 1.92868 -0.00141 0.00000 -0.00227 -0.00188 1.92681 A48 1.84918 -0.00298 0.00000 -0.00145 -0.00285 1.84633 A49 1.91988 0.00634 0.00000 0.00826 0.01051 1.93039 A50 1.87549 -0.00173 0.00000 -0.00475 -0.00418 1.87131 A51 1.98293 -0.00720 0.00000 -0.00546 -0.01019 1.97274 A52 1.87941 -0.00150 0.00000 -0.00551 -0.00617 1.87324 A53 1.85521 0.00121 0.00000 0.00697 0.00731 1.86252 A54 1.94871 0.00331 0.00000 0.00074 0.00315 1.95186 A55 1.87815 0.01487 0.00000 0.07635 0.06939 1.94753 A56 1.90101 0.00243 0.00000 -0.02170 -0.02152 1.87949 A57 2.04158 -0.00305 0.00000 -0.02024 -0.01726 2.02432 A58 1.83091 -0.00975 0.00000 -0.00495 -0.00416 1.82675 A59 1.99809 -0.00916 0.00000 -0.02354 -0.02039 1.97770 A60 1.79920 0.00331 0.00000 -0.01161 -0.01302 1.78619 D1 0.23682 0.01894 0.00000 -0.11077 -0.10534 0.13147 D2 3.02158 0.01957 0.00000 0.00381 0.00213 3.02371 D3 -3.06181 0.01087 0.00000 0.00198 0.00366 -3.05814 D4 -0.27704 0.01150 0.00000 0.11656 0.11113 -0.16591 D5 0.80981 -0.00345 0.00000 0.14512 0.14709 0.95689 D6 -2.09344 -0.03078 0.00000 0.03256 0.03375 -2.05969 D7 -2.21927 0.00932 0.00000 0.07119 0.07129 -2.14799 D8 1.16067 -0.01801 0.00000 -0.04137 -0.04205 1.11862 D9 -1.45204 0.00878 0.00000 -0.12350 -0.12403 -1.57607 D10 0.59001 0.00633 0.00000 -0.10719 -0.10810 0.48191 D11 2.81396 0.00975 0.00000 -0.12552 -0.12532 2.68864 D12 1.51875 0.00483 0.00000 -0.00843 -0.00798 1.51077 D13 -2.72238 0.00237 0.00000 0.00788 0.00795 -2.71443 D14 -0.49843 0.00580 0.00000 -0.01045 -0.00927 -0.50770 D15 -1.56290 0.00038 0.00000 0.30860 0.30690 -1.25600 D16 1.55305 0.02473 0.00000 0.31269 0.31100 1.86405 D17 1.82799 0.00895 0.00000 0.24264 0.24152 2.06951 D18 -1.33924 0.03331 0.00000 0.24673 0.24562 -1.09362 D19 2.08666 -0.01459 0.00000 -0.17076 -0.17185 1.91481 D20 0.01029 -0.00946 0.00000 -0.15930 -0.16175 -0.15146 D21 -2.17606 -0.01804 0.00000 -0.19297 -0.19760 -2.37366 D22 -1.43659 -0.00454 0.00000 -0.07225 -0.07373 -1.51032 D23 2.77022 0.00058 0.00000 -0.06079 -0.06362 2.70660 D24 0.58387 -0.00799 0.00000 -0.09445 -0.09947 0.48440 D25 -0.66333 0.00861 0.00000 0.08304 0.08228 -0.58105 D26 -2.99390 0.01540 0.00000 0.10435 0.10334 -2.89056 D27 1.29883 0.01213 0.00000 0.10063 0.10010 1.39893 D28 2.73166 -0.02316 0.00000 -0.04141 -0.04084 2.69082 D29 0.40109 -0.01637 0.00000 -0.02009 -0.01978 0.38131 D30 -1.58937 -0.01964 0.00000 -0.02382 -0.02302 -1.61239 D31 0.78667 -0.01078 0.00000 -0.22105 -0.22301 0.56366 D32 -1.18915 -0.00819 0.00000 -0.24345 -0.24255 -1.43171 D33 3.06426 -0.01230 0.00000 -0.19966 -0.20055 2.86372 D34 -2.38275 0.01593 0.00000 -0.21522 -0.21747 -2.60022 D35 1.92462 0.01853 0.00000 -0.23762 -0.23702 1.68760 D36 -0.10515 0.01441 0.00000 -0.19383 -0.19501 -0.30017 D37 -2.72756 0.00097 0.00000 0.02697 0.02641 -2.70115 D38 1.54772 0.00280 0.00000 0.02259 0.02208 1.56980 D39 -0.49176 0.00396 0.00000 0.01102 0.01042 -0.48134 D40 1.53265 -0.00199 0.00000 0.00514 0.00500 1.53765 D41 -0.47525 -0.00017 0.00000 0.00076 0.00067 -0.47458 D42 -2.51473 0.00099 0.00000 -0.01081 -0.01099 -2.52572 D43 -0.51129 0.00074 0.00000 -0.01416 -0.01433 -0.52562 D44 -2.51919 0.00256 0.00000 -0.01853 -0.01866 -2.53785 D45 1.72452 0.00372 0.00000 -0.03010 -0.03032 1.69420 D46 3.08392 -0.00402 0.00000 0.00244 0.00183 3.08575 D47 -1.16470 -0.00381 0.00000 -0.00272 -0.00330 -1.16800 D48 0.92034 -0.00035 0.00000 0.00875 0.00782 0.92817 D49 -0.94838 -0.00217 0.00000 -0.01028 -0.01048 -0.95887 D50 1.08618 -0.00195 0.00000 -0.01544 -0.01561 1.07057 D51 -3.11196 0.00151 0.00000 -0.00397 -0.00450 -3.11645 D52 1.05643 -0.00419 0.00000 -0.00770 -0.00790 1.04853 D53 3.09100 -0.00397 0.00000 -0.01285 -0.01303 3.07797 D54 -1.10714 -0.00051 0.00000 -0.00139 -0.00191 -1.10905 D55 -0.29366 -0.00487 0.00000 -0.02608 -0.02697 -0.32063 D56 2.06790 -0.00893 0.00000 -0.04536 -0.04571 2.02220 D57 -2.24757 -0.01497 0.00000 -0.06714 -0.06749 -2.31506 D58 -2.42184 0.00134 0.00000 -0.01994 -0.02059 -2.44243 D59 -0.06028 -0.00271 0.00000 -0.03921 -0.03932 -0.09960 D60 1.90744 -0.00876 0.00000 -0.06100 -0.06110 1.84633 D61 1.82023 0.00106 0.00000 -0.01516 -0.01582 1.80441 D62 -2.10139 -0.00299 0.00000 -0.03443 -0.03455 -2.13595 D63 -0.13368 -0.00904 0.00000 -0.05622 -0.05633 -0.19001 D64 2.71344 0.00132 0.00000 0.03523 0.03552 2.74896 D65 -1.56836 0.00009 0.00000 0.03743 0.03743 -1.53093 D66 0.46438 -0.00175 0.00000 0.03775 0.03580 0.50018 D67 -1.51014 0.00176 0.00000 0.02496 0.02460 -1.48554 D68 0.49124 0.00054 0.00000 0.02716 0.02652 0.51776 D69 2.52399 -0.00130 0.00000 0.02748 0.02488 2.54887 D70 0.54567 -0.00273 0.00000 0.03027 0.03031 0.57597 D71 2.54705 -0.00396 0.00000 0.03247 0.03222 2.57927 D72 -1.70339 -0.00579 0.00000 0.03279 0.03059 -1.67281 D73 1.15336 0.00520 0.00000 -0.01519 -0.01361 1.13975 D74 -3.08855 0.00584 0.00000 -0.02002 -0.01773 -3.10628 D75 -0.92381 0.00394 0.00000 -0.02627 -0.02354 -0.94735 D76 -1.11094 0.00231 0.00000 -0.01174 -0.01235 -1.12329 D77 0.93033 0.00296 0.00000 -0.01656 -0.01646 0.91387 D78 3.09507 0.00106 0.00000 -0.02282 -0.02227 3.07280 D79 -3.11126 0.00356 0.00000 -0.01451 -0.01486 -3.12612 D80 -1.06999 0.00420 0.00000 -0.01934 -0.01898 -1.08896 D81 1.09475 0.00231 0.00000 -0.02560 -0.02479 1.06997 D82 0.23084 0.00756 0.00000 0.11106 0.11306 0.34391 D83 2.25335 0.01233 0.00000 0.11824 0.11836 2.37171 D84 -2.07071 0.00609 0.00000 0.09022 0.09117 -1.97953 D85 -1.88296 0.00317 0.00000 0.09927 0.10114 -1.78182 D86 0.13955 0.00794 0.00000 0.10645 0.10644 0.24599 D87 2.09867 0.00170 0.00000 0.07843 0.07925 2.17793 D88 2.35533 0.00248 0.00000 0.10134 0.10249 2.45783 D89 -1.90534 0.00725 0.00000 0.10852 0.10779 -1.79755 D90 0.05378 0.00101 0.00000 0.08050 0.08060 0.13439 Item Value Threshold Converged? Maximum Force 0.078518 0.000450 NO RMS Force 0.013726 0.000300 NO Maximum Displacement 0.660866 0.001800 NO RMS Displacement 0.112036 0.001200 NO Predicted change in Energy=-3.841890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639243 0.655570 0.459611 2 6 0 0.675132 0.615552 0.588364 3 6 0 -1.020813 -0.673784 1.063311 4 1 0 -0.721252 -0.963995 2.043465 5 6 0 0.830963 -0.798288 1.061743 6 1 0 0.539233 -1.100780 2.045001 7 6 0 -1.673561 1.580383 -0.017182 8 1 0 -2.020639 2.215614 0.828717 9 1 0 -1.289464 2.264185 -0.785527 10 6 0 -2.871869 0.714763 -0.459181 11 1 0 -3.492705 1.222042 -1.213290 12 1 0 -3.505871 0.606214 0.450226 13 6 0 -2.531534 -0.709647 -0.932657 14 1 0 -3.485133 -1.217735 -1.156767 15 1 0 -1.954182 -0.664502 -1.875923 16 6 0 -1.683727 -1.532544 0.076128 17 1 0 -2.214033 -2.411264 0.462327 18 1 0 -0.829006 -1.998933 -0.568974 19 6 0 1.864723 1.382268 0.197221 20 1 0 2.316364 1.872605 1.086110 21 1 0 1.608224 2.181118 -0.511143 22 6 0 2.912879 0.356555 -0.291381 23 1 0 3.659482 0.812933 -0.957831 24 1 0 3.458266 0.055805 0.634555 25 6 0 2.376194 -0.945468 -0.901381 26 1 0 1.830040 -0.738984 -1.841070 27 1 0 3.248699 -1.569415 -1.158769 28 6 0 1.386452 -1.693727 0.035979 29 1 0 0.514528 -2.019541 -0.657306 30 1 0 1.772437 -2.656499 0.395832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321273 0.000000 3 C 1.509050 2.182703 0.000000 4 H 2.266784 2.561674 1.065205 0.000000 5 C 2.153549 1.499104 1.855958 1.844074 0.000000 6 H 2.643299 2.255228 1.892032 1.267886 1.069301 7 C 1.467114 2.610353 2.583565 3.409841 3.618673 8 H 2.116183 3.144067 3.066481 3.643341 4.155664 9 H 2.135603 2.909504 3.481672 4.329805 4.157807 10 C 2.415017 3.699786 2.769919 3.702245 4.279428 11 H 3.355851 4.580902 3.858409 4.802725 5.286929 12 H 2.867069 4.183296 2.861779 3.571844 4.599425 13 C 2.717167 3.788452 2.503488 3.492723 3.910483 14 H 3.771080 4.869726 3.361175 4.236143 4.870976 15 H 2.987704 3.824205 3.083887 4.119637 4.050285 16 C 2.454761 3.231241 1.466783 2.262746 2.798971 17 H 3.447528 4.186261 2.191756 2.612084 3.497570 18 H 2.853136 3.230695 2.111199 2.812035 2.618450 19 C 2.620455 1.468323 3.647435 3.949789 2.563373 20 H 3.257190 2.126399 4.197781 4.264966 3.056252 21 H 2.884574 2.128515 4.188222 4.673779 3.457595 22 C 3.642934 2.418376 4.286109 4.516887 2.738427 23 H 4.529122 3.366901 5.310415 5.599650 3.830827 24 H 4.144865 2.839240 4.558320 4.526963 2.795476 25 C 3.675389 2.747678 3.933635 4.273948 2.502650 26 H 3.651749 3.011765 4.070263 4.652884 3.070504 27 H 4.762962 3.801289 4.895767 5.136277 3.372055 28 C 3.130831 2.478684 2.809025 3.000821 1.470568 29 H 3.120082 2.919110 2.669992 3.152062 2.132304 30 H 4.097569 3.456510 3.489834 3.434786 2.186952 6 7 8 9 10 6 H 0.000000 7 C 4.041990 0.000000 8 H 4.362426 1.113341 0.000000 9 H 4.762249 1.097939 1.772783 0.000000 10 C 4.604644 1.542921 2.153097 2.238575 0.000000 11 H 5.680536 2.206438 2.706281 2.474533 1.100659 12 H 4.671189 2.127166 2.222462 3.031240 1.113895 13 C 4.295235 2.611216 3.452623 3.226153 1.539140 14 H 5.143979 3.522770 4.227856 4.133104 2.144123 15 H 4.667022 2.927998 3.951526 3.195000 2.179835 16 C 3.000739 3.114341 3.837784 3.913189 2.597811 17 H 3.435506 4.056511 4.645390 4.926642 3.324751 18 H 3.084092 3.718769 4.597383 4.293378 3.398454 19 C 3.367008 3.550305 4.023592 3.419425 4.828223 20 H 3.594257 4.149957 4.358154 4.081465 5.535909 21 H 4.295051 3.372683 3.868470 2.911835 4.714248 22 C 3.635479 4.754826 5.389835 4.641436 5.798257 23 H 4.734475 5.469474 6.117438 5.160223 6.551095 24 H 3.442064 5.393027 5.892443 5.425359 6.457639 25 C 3.475589 4.854096 5.684877 4.873639 5.522145 26 H 4.110794 4.580529 5.539417 4.456961 5.111844 27 H 4.221963 5.954249 6.785460 5.952372 6.570255 28 C 2.259544 4.481774 5.245918 4.847729 4.917246 29 H 2.854330 4.261096 5.154792 4.649854 4.356990 30 H 2.580856 5.476920 6.189694 5.914726 5.802244 11 12 13 14 15 11 H 0.000000 12 H 1.773895 0.000000 13 C 2.175782 2.143172 0.000000 14 H 2.440443 2.430976 1.103508 0.000000 15 H 2.522932 3.071388 1.106853 1.779624 0.000000 16 C 3.538749 2.834509 1.553571 2.205492 2.153403 17 H 4.200429 3.282403 2.223125 2.379427 2.930207 18 H 4.229080 3.871843 2.166362 2.830333 2.180560 19 C 5.542315 5.432270 4.997980 6.100349 4.803252 20 H 6.281382 5.992205 5.851970 6.945363 5.783434 21 H 5.237587 5.436775 5.066734 6.157216 4.759297 22 C 6.529204 6.466272 5.584770 6.645438 5.219350 23 H 7.168432 7.305317 6.375544 7.430256 5.876983 24 H 7.286333 6.988286 6.238571 7.282961 6.009653 25 C 6.264134 6.231633 4.913490 5.873202 4.447564 26 H 5.707131 5.960834 4.455266 5.380384 3.785115 27 H 7.296693 7.276431 5.848198 6.743009 5.329460 28 C 5.819670 5.421823 4.154189 5.038011 3.984283 29 H 5.184101 4.927964 3.327181 4.109701 3.068499 30 H 6.734544 6.205546 4.907064 5.667685 4.797563 16 17 18 19 20 16 C 0.000000 17 H 1.096597 0.000000 18 H 1.168000 1.775359 0.000000 19 C 4.593723 5.576506 4.390416 0.000000 20 H 5.349377 6.266190 5.255612 1.111095 0.000000 21 H 4.997310 6.053699 4.839034 1.098058 1.774221 22 C 4.983227 5.874873 4.430247 1.545785 2.133476 23 H 5.926231 6.849123 5.310774 2.208948 2.665440 24 H 5.410618 6.187978 4.904195 2.118997 2.192853 25 C 4.217007 5.007839 3.390220 2.624288 3.448948 26 H 4.080679 4.945370 3.205655 2.942031 3.952884 27 H 5.084797 5.760044 4.142465 3.530798 4.213815 28 C 3.074670 3.695961 2.316759 3.117129 3.832262 29 H 2.367999 2.975244 1.346592 3.758397 4.629785 30 H 3.648364 3.994560 2.851447 4.044701 4.613580 21 22 23 24 25 21 H 0.000000 22 C 2.253763 0.000000 23 H 2.505818 1.099933 0.000000 24 H 3.041749 1.115910 1.774662 0.000000 25 C 3.243086 1.534730 2.177611 2.128973 0.000000 26 H 3.216349 2.185014 2.556446 3.067822 1.106316 27 H 4.144523 2.138808 2.425840 2.429253 1.103097 28 C 3.919560 2.576975 3.526708 2.776971 1.555032 29 H 4.343164 3.395854 4.243107 3.826429 2.163101 30 H 4.924643 3.294141 4.174961 3.202437 2.230450 26 27 28 29 30 26 H 0.000000 27 H 1.779816 0.000000 28 C 2.152120 2.216041 0.000000 29 H 2.184421 2.815984 1.160625 0.000000 30 H 2.946848 2.403723 1.097911 1.759872 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 -0.630636 0.760884 0.417292 2 6 0 0.687073 0.783540 0.511579 3 6 0 -0.936873 -0.558067 1.083489 4 1 0 -0.599709 -0.794633 2.065843 5 6 0 0.917973 -0.601627 1.036281 6 1 0 0.665258 -0.876120 2.038375 7 6 0 -1.717090 1.619433 -0.067408 8 1 0 -2.070497 2.272957 0.761770 9 1 0 -1.383685 2.287368 -0.872500 10 6 0 -2.886411 0.685019 -0.441794 11 1 0 -3.548353 1.133487 -1.198206 12 1 0 -3.491498 0.586171 0.488185 13 6 0 -2.494958 -0.741346 -0.867467 14 1 0 -3.430308 -1.299286 -1.045096 15 1 0 -1.944476 -0.709644 -1.827201 16 6 0 -1.585737 -1.484557 0.149655 17 1 0 -2.066206 -2.369058 0.584778 18 1 0 -0.727778 -1.939188 -0.499529 19 6 0 1.830832 1.584798 0.057955 20 1 0 2.282659 2.130288 0.914008 21 1 0 1.520882 2.342078 -0.674294 22 6 0 2.910963 0.586678 -0.417991 23 1 0 3.619161 1.047574 -1.122181 24 1 0 3.492713 0.348100 0.503911 25 6 0 2.417603 -0.761361 -0.960931 26 1 0 1.838948 -0.617476 -1.892806 27 1 0 3.310263 -1.356647 -1.217083 28 6 0 1.486551 -1.513152 0.032084 29 1 0 0.612640 -1.904756 -0.623643 30 1 0 1.924242 -2.442656 0.419196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7319889 0.7259008 0.6135537 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 421.9862337557 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.011699 0.008879 -0.016804 Ang= -2.56 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) = 0.118038033341 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 -0.029081961 0.015728444 0.022262814 2 6 0.030308601 0.003221394 0.003212159 3 6 0.041911250 -0.003636999 -0.039997252 4 1 -0.060693426 0.003172661 0.035633696 5 6 -0.036527332 -0.004979632 -0.022741757 6 1 0.058489073 -0.007695872 0.031105107 7 6 -0.005797044 -0.001375714 -0.001154493 8 1 0.002020717 0.003264649 -0.001024503 9 1 -0.001650546 -0.000228690 -0.004398828 10 6 -0.006820219 -0.000908510 0.005210827 11 1 0.002178089 0.001581663 -0.001304114 12 1 -0.003431982 -0.000064403 -0.001660010 13 6 0.001984653 0.000346917 0.000985408 14 1 0.001187855 -0.003102056 0.000026952 15 1 -0.002203987 0.001970765 -0.001227105 16 6 -0.006543191 -0.009614892 -0.021637391 17 1 -0.003621964 0.003555219 0.004202673 18 1 -0.011548185 -0.000247971 0.004901808 19 6 0.004170295 -0.001074926 0.000073685 20 1 -0.002784146 0.005022880 0.000592633 21 1 0.003093742 -0.000569173 -0.004901163 22 6 0.007618360 -0.000414652 0.006230897 23 1 -0.002179910 0.002205892 -0.001761612 24 1 0.004510443 0.000022267 -0.001651939 25 6 -0.004562448 0.000510405 0.001671183 26 1 0.002707333 0.002209824 -0.001240896 27 1 -0.002186178 -0.003677887 -0.000080922 28 6 0.007416857 -0.007798138 -0.021080429 29 1 0.007292739 -0.000661865 0.005483458 30 1 0.004742512 0.003238400 0.004269112 ------------------------------------------------------------------- Cartesian Forces: Max 0.060693426 RMS 0.014590000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.122605331 RMS 0.019476056 Search for a saddle point. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08067 -0.04479 0.00151 0.00255 0.00319 Eigenvalues --- 0.00734 0.00969 0.01297 0.01800 0.02075 Eigenvalues --- 0.02723 0.02870 0.03057 0.03071 0.03158 Eigenvalues --- 0.03164 0.03289 0.03373 0.03457 0.03594 Eigenvalues --- 0.03678 0.04179 0.04283 0.04404 0.04726 Eigenvalues --- 0.05268 0.05922 0.06522 0.06658 0.06831 Eigenvalues --- 0.06844 0.06877 0.07018 0.07306 0.07338 Eigenvalues --- 0.07487 0.07585 0.07658 0.07742 0.08905 Eigenvalues --- 0.09199 0.09534 0.09604 0.10057 0.12439 Eigenvalues --- 0.12950 0.14673 0.15283 0.15817 0.17129 Eigenvalues --- 0.17590 0.21193 0.23744 0.23919 0.24614 Eigenvalues --- 0.24712 0.25034 0.25373 0.25404 0.25415 Eigenvalues --- 0.25434 0.25447 0.25474 0.25485 0.26245 Eigenvalues --- 0.26265 0.26317 0.27191 0.27455 0.27573 Eigenvalues --- 0.31455 0.31673 0.31755 0.34722 0.34741 Eigenvalues --- 0.35037 0.35174 0.39307 0.40901 0.41957 Eigenvalues --- 0.48345 0.50105 0.61567 0.95432 Eigenvectors required to have negative eigenvalues: D35 D36 D34 D11 D6 1 -0.35107 -0.31240 -0.29263 -0.26327 0.24604 D9 D10 D15 D17 D1 1 -0.23488 -0.21947 0.20676 0.19147 -0.16525 RFO step: Lambda0=4.959798891D-04 Lambda=-1.61661817D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.18068418 RMS(Int)= 0.00956701 Iteration 2 RMS(Cart)= 0.01583994 RMS(Int)= 0.00162608 Iteration 3 RMS(Cart)= 0.00010797 RMS(Int)= 0.00162412 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00162412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49684 0.08192 0.00000 0.03105 0.03105 2.52789 R2 2.85169 0.02217 0.00000 -0.02408 -0.02366 2.82803 R3 2.77244 0.01339 0.00000 -0.00094 0.00063 2.77307 R4 2.83290 0.03070 0.00000 -0.02222 -0.02190 2.81099 R5 2.77473 0.01465 0.00000 0.00517 0.00623 2.78096 R6 2.01295 0.01486 0.00000 0.00087 0.00087 2.01382 R7 2.77182 0.02280 0.00000 0.01017 0.01150 2.78332 R8 2.02069 0.01482 0.00000 0.00669 0.00669 2.02738 R9 2.77897 0.02044 0.00000 0.01220 0.01315 2.79212 R10 2.10391 0.00045 0.00000 0.00074 0.00074 2.10465 R11 2.07480 0.00236 0.00000 0.00167 0.00167 2.07647 R12 2.91570 -0.00246 0.00000 -0.00519 -0.00536 2.91034 R13 2.07994 0.00039 0.00000 0.00226 0.00226 2.08220 R14 2.10496 0.00060 0.00000 -0.00228 -0.00228 2.10268 R15 2.90855 -0.00059 0.00000 0.00467 0.00231 2.91086 R16 2.08533 0.00040 0.00000 0.00373 0.00373 2.08906 R17 2.09165 -0.00002 0.00000 -0.00121 -0.00121 2.09044 R18 2.93582 -0.00618 0.00000 -0.01058 -0.01122 2.92460 R19 2.07227 0.00038 0.00000 0.00506 0.00506 2.07733 R20 2.20720 -0.01106 0.00000 -0.02567 -0.02567 2.18153 R21 2.09967 0.00156 0.00000 0.00390 0.00390 2.10356 R22 2.07503 0.00203 0.00000 -0.00012 -0.00012 2.07491 R23 2.92111 -0.00336 0.00000 -0.01064 -0.01080 2.91031 R24 2.07857 0.00050 0.00000 0.00210 0.00210 2.08067 R25 2.10876 0.00083 0.00000 -0.00068 -0.00068 2.10808 R26 2.90022 -0.00168 0.00000 -0.00341 -0.00512 2.89510 R27 2.09064 0.00013 0.00000 -0.00044 -0.00044 2.09019 R28 2.08455 0.00037 0.00000 0.00386 0.00386 2.08842 R29 2.93858 -0.00603 0.00000 -0.01656 -0.01692 2.92166 R30 2.19326 -0.00857 0.00000 -0.02031 -0.02031 2.17295 R31 2.07475 0.00023 0.00000 0.00453 0.00453 2.07928 A1 1.75775 0.12261 0.00000 0.10203 0.10163 1.85938 A2 2.42201 -0.08563 0.00000 -0.11524 -0.11553 2.30648 A3 2.10255 -0.03677 0.00000 0.01524 0.01473 2.11728 A4 1.73427 0.12124 0.00000 0.11122 0.11076 1.84503 A5 2.44054 -0.09002 0.00000 -0.14034 -0.13931 2.30123 A6 2.08561 -0.03412 0.00000 0.02375 0.02316 2.10877 A7 2.13768 0.01340 0.00000 0.08094 0.07701 2.21469 A8 1.93991 0.00846 0.00000 -0.01401 -0.01564 1.92426 A9 2.19799 -0.01904 0.00000 -0.05018 -0.05385 2.14414 A10 2.12799 0.01652 0.00000 0.06932 0.06513 2.19312 A11 1.97499 0.00223 0.00000 -0.00972 -0.01234 1.96265 A12 2.17999 -0.01834 0.00000 -0.05678 -0.05911 2.12088 A13 1.90977 -0.00402 0.00000 0.00110 0.00023 1.91000 A14 1.95345 -0.00654 0.00000 -0.00256 -0.00336 1.95010 A15 1.86188 0.02008 0.00000 0.00658 0.00844 1.87032 A16 1.86023 0.00227 0.00000 -0.00124 -0.00075 1.85948 A17 1.87092 0.00037 0.00000 0.02379 0.02182 1.89274 A18 2.00494 -0.01220 0.00000 -0.02569 -0.02485 1.98009 A19 1.95603 -0.00376 0.00000 -0.00124 -0.00087 1.95516 A20 1.83676 0.00104 0.00000 0.01350 0.01331 1.85007 A21 2.02150 0.00486 0.00000 -0.01485 -0.01541 2.00609 A22 1.85796 0.00035 0.00000 -0.00382 -0.00386 1.85410 A23 1.91823 -0.00038 0.00000 -0.00525 -0.00530 1.91294 A24 1.86170 -0.00233 0.00000 0.01443 0.01471 1.87642 A25 1.87287 -0.00098 0.00000 -0.00532 -0.00502 1.86785 A26 1.91745 0.00742 0.00000 0.00775 0.00732 1.92477 A27 1.99447 -0.00978 0.00000 -0.00026 -0.00033 1.99414 A28 1.87178 -0.00190 0.00000 -0.00507 -0.00501 1.86677 A29 1.93861 0.00077 0.00000 -0.00993 -0.00957 1.92904 A30 1.86535 0.00499 0.00000 0.01268 0.01227 1.87762 A31 1.95362 0.00330 0.00000 0.01379 0.01604 1.96966 A32 2.03833 0.00240 0.00000 -0.00838 -0.00991 2.02842 A33 1.84915 -0.00234 0.00000 -0.00065 -0.00153 1.84762 A34 1.97058 -0.01256 0.00000 -0.03071 -0.02998 1.94060 A35 1.82576 0.01084 0.00000 0.03530 0.03284 1.85860 A36 1.80126 0.00018 0.00000 -0.00238 -0.00167 1.79959 A37 1.92479 -0.00394 0.00000 -0.01315 -0.01354 1.91125 A38 1.94173 -0.00749 0.00000 -0.00177 -0.00206 1.93967 A39 1.86196 0.02143 0.00000 0.02125 0.02211 1.88407 A40 1.86501 0.00231 0.00000 0.00096 0.00111 1.86612 A41 1.84427 -0.00193 0.00000 0.00659 0.00523 1.84950 A42 2.02331 -0.01051 0.00000 -0.01454 -0.01363 2.00968 A43 1.95676 -0.00329 0.00000 0.00189 0.00236 1.95912 A44 1.82137 0.00191 0.00000 0.00988 0.00965 1.83102 A45 2.03919 0.00246 0.00000 -0.01391 -0.01439 2.02481 A46 1.85754 -0.00016 0.00000 -0.00501 -0.00507 1.85247 A47 1.92681 0.00129 0.00000 -0.00054 -0.00050 1.92631 A48 1.84633 -0.00237 0.00000 0.00959 0.00981 1.85614 A49 1.93039 0.00592 0.00000 0.00958 0.00943 1.93981 A50 1.87131 -0.00001 0.00000 -0.00376 -0.00354 1.86777 A51 1.97274 -0.00848 0.00000 -0.00566 -0.00595 1.96679 A52 1.87324 -0.00171 0.00000 -0.00615 -0.00614 1.86710 A53 1.86252 0.00509 0.00000 0.01256 0.01223 1.87475 A54 1.95186 -0.00039 0.00000 -0.00646 -0.00602 1.94583 A55 1.94753 0.00815 0.00000 0.03738 0.03857 1.98611 A56 1.87949 -0.00563 0.00000 -0.02546 -0.02637 1.85312 A57 2.02432 0.00076 0.00000 -0.01014 -0.01081 2.01351 A58 1.82675 0.00773 0.00000 0.02813 0.02662 1.85336 A59 1.97770 -0.01220 0.00000 -0.02843 -0.02743 1.95027 A60 1.78619 0.00166 0.00000 -0.00145 -0.00122 1.78497 D1 0.13147 0.00308 0.00000 -0.01897 -0.01781 0.11366 D2 3.02371 -0.00443 0.00000 -0.02805 -0.02776 2.99595 D3 -3.05814 0.01022 0.00000 0.04026 0.03997 -3.01817 D4 -0.16591 0.00271 0.00000 0.03118 0.03002 -0.13589 D5 0.95689 0.02094 0.00000 0.15426 0.16339 1.12028 D6 -2.05969 -0.00062 0.00000 0.02193 0.02432 -2.03537 D7 -2.14799 0.01828 0.00000 0.11415 0.11821 -2.02978 D8 1.11862 -0.00329 0.00000 -0.01818 -0.02086 1.09776 D9 -1.57607 -0.00232 0.00000 -0.02932 -0.02715 -1.60321 D10 0.48191 -0.00610 0.00000 -0.03173 -0.02997 0.45194 D11 2.68864 -0.01148 0.00000 -0.06130 -0.05761 2.63104 D12 1.51077 0.00828 0.00000 0.03879 0.03856 1.54933 D13 -2.71443 0.00451 0.00000 0.03639 0.03573 -2.67870 D14 -0.50770 -0.00087 0.00000 0.00681 0.00810 -0.49961 D15 -1.25600 -0.03620 0.00000 -0.09339 -0.09916 -1.35516 D16 1.86405 -0.01619 0.00000 0.04365 0.04411 1.90816 D17 2.06951 -0.01447 0.00000 -0.05333 -0.05879 2.01072 D18 -1.09362 0.00554 0.00000 0.08372 0.08448 -1.00915 D19 1.91481 -0.00786 0.00000 -0.03604 -0.03719 1.87762 D20 -0.15146 -0.00349 0.00000 -0.02769 -0.02872 -0.18018 D21 -2.37366 -0.00050 0.00000 -0.02332 -0.02596 -2.39961 D22 -1.51032 -0.00500 0.00000 -0.04500 -0.04520 -1.55551 D23 2.70660 -0.00063 0.00000 -0.03665 -0.03673 2.66987 D24 0.48440 0.00236 0.00000 -0.03228 -0.03396 0.45044 D25 -0.58105 -0.00713 0.00000 0.01557 0.01567 -0.56538 D26 -2.89056 0.00590 0.00000 0.05572 0.05367 -2.83690 D27 1.39893 0.00597 0.00000 0.06366 0.06205 1.46098 D28 2.69082 -0.03254 0.00000 -0.13391 -0.12799 2.56283 D29 0.38131 -0.01951 0.00000 -0.09377 -0.09000 0.29131 D30 -1.61239 -0.01944 0.00000 -0.08583 -0.08161 -1.69400 D31 0.56366 0.00354 0.00000 -0.06522 -0.06509 0.49857 D32 -1.43171 -0.00678 0.00000 -0.10397 -0.10192 -1.53362 D33 2.86372 -0.00549 0.00000 -0.07926 -0.07738 2.78633 D34 -2.60022 0.02477 0.00000 0.07846 0.07319 -2.52703 D35 1.68760 0.01444 0.00000 0.03971 0.03637 1.72396 D36 -0.30017 0.01573 0.00000 0.06442 0.06090 -0.23927 D37 -2.70115 0.00269 0.00000 0.01182 0.01117 -2.68999 D38 1.56980 0.00352 0.00000 0.00917 0.00847 1.57827 D39 -0.48134 0.00297 0.00000 -0.00976 -0.01021 -0.49155 D40 1.53765 -0.00290 0.00000 -0.00453 -0.00466 1.53299 D41 -0.47458 -0.00207 0.00000 -0.00718 -0.00736 -0.48194 D42 -2.52572 -0.00261 0.00000 -0.02611 -0.02604 -2.55176 D43 -0.52562 0.00132 0.00000 -0.00403 -0.00355 -0.52917 D44 -2.53785 0.00214 0.00000 -0.00667 -0.00625 -2.54409 D45 1.69420 0.00160 0.00000 -0.02560 -0.02493 1.66927 D46 3.08575 -0.00167 0.00000 -0.01368 -0.01407 3.07168 D47 -1.16800 -0.00056 0.00000 -0.01858 -0.01899 -1.18698 D48 0.92817 0.00466 0.00000 0.00326 0.00213 0.93030 D49 -0.95887 -0.00315 0.00000 -0.03266 -0.03257 -0.99144 D50 1.07057 -0.00204 0.00000 -0.03756 -0.03749 1.03308 D51 -3.11645 0.00318 0.00000 -0.01572 -0.01637 -3.13282 D52 1.04853 -0.00418 0.00000 -0.03199 -0.03186 1.01667 D53 3.07797 -0.00307 0.00000 -0.03689 -0.03677 3.04119 D54 -1.10905 0.00215 0.00000 -0.01504 -0.01565 -1.12471 D55 -0.32063 -0.00709 0.00000 -0.01065 -0.01022 -0.33086 D56 2.02220 -0.01258 0.00000 -0.03922 -0.03779 1.98441 D57 -2.31506 -0.01195 0.00000 -0.03608 -0.03560 -2.35066 D58 -2.44243 0.00074 0.00000 0.00416 0.00383 -2.43860 D59 -0.09960 -0.00476 0.00000 -0.02441 -0.02373 -0.12333 D60 1.84633 -0.00412 0.00000 -0.02127 -0.02155 1.82479 D61 1.80441 -0.00031 0.00000 0.00811 0.00785 1.81226 D62 -2.13595 -0.00581 0.00000 -0.02045 -0.01971 -2.15566 D63 -0.19001 -0.00517 0.00000 -0.01731 -0.01753 -0.20754 D64 2.74896 -0.00286 0.00000 0.00027 0.00080 2.74977 D65 -1.53093 -0.00350 0.00000 0.00086 0.00143 -1.52949 D66 0.50018 -0.00381 0.00000 0.01214 0.01244 0.51263 D67 -1.48554 0.00180 0.00000 -0.00160 -0.00159 -1.48713 D68 0.51776 0.00115 0.00000 -0.00102 -0.00096 0.51680 D69 2.54887 0.00084 0.00000 0.01027 0.01005 2.55892 D70 0.57597 -0.00274 0.00000 -0.00418 -0.00443 0.57155 D71 2.57927 -0.00339 0.00000 -0.00359 -0.00379 2.57548 D72 -1.67281 -0.00370 0.00000 0.00770 0.00722 -1.66559 D73 1.13975 0.00072 0.00000 0.02102 0.02145 1.16119 D74 -3.10628 0.00184 0.00000 0.01664 0.01709 -3.08919 D75 -0.94735 -0.00422 0.00000 0.00204 0.00314 -0.94421 D76 -1.12329 0.00199 0.00000 0.03138 0.03134 -1.09196 D77 0.91387 0.00310 0.00000 0.02700 0.02698 0.94085 D78 3.07280 -0.00296 0.00000 0.01240 0.01303 3.08583 D79 -3.12612 0.00283 0.00000 0.03233 0.03222 -3.09390 D80 -1.08896 0.00394 0.00000 0.02795 0.02786 -1.06110 D81 1.06997 -0.00212 0.00000 0.01335 0.01391 1.08388 D82 0.34391 0.00772 0.00000 0.03474 0.03436 0.37827 D83 2.37171 0.00945 0.00000 0.03888 0.03860 2.41032 D84 -1.97953 0.01033 0.00000 0.04033 0.03936 -1.94017 D85 -1.78182 0.00207 0.00000 0.01764 0.01781 -1.76401 D86 0.24599 0.00379 0.00000 0.02178 0.02205 0.26804 D87 2.17793 0.00468 0.00000 0.02323 0.02281 2.20074 D88 2.45783 0.00128 0.00000 0.02097 0.02114 2.47897 D89 -1.79755 0.00301 0.00000 0.02511 0.02539 -1.77217 D90 0.13439 0.00389 0.00000 0.02656 0.02615 0.16053 Item Value Threshold Converged? Maximum Force 0.122605 0.000450 NO RMS Force 0.019476 0.000300 NO Maximum Displacement 0.761034 0.001800 NO RMS Displacement 0.181214 0.001200 NO Predicted change in Energy=-8.324943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665993 0.521024 0.565233 2 6 0 0.666176 0.466209 0.673723 3 6 0 -1.192050 -0.763679 1.124155 4 1 0 -1.113617 -1.102813 2.131370 5 6 0 0.975479 -0.909446 1.147643 6 1 0 0.868671 -1.262649 2.155033 7 6 0 -1.568838 1.544351 0.025722 8 1 0 -1.882357 2.230934 0.844693 9 1 0 -1.072161 2.166824 -0.731409 10 6 0 -2.817734 0.815048 -0.503655 11 1 0 -3.321359 1.384138 -1.301516 12 1 0 -3.532819 0.773809 0.347834 13 6 0 -2.574432 -0.631098 -0.975015 14 1 0 -3.558312 -1.049831 -1.255619 15 1 0 -1.949176 -0.636897 -1.887552 16 6 0 -1.879807 -1.533138 0.073312 17 1 0 -2.551669 -2.332251 0.417441 18 1 0 -1.052358 -2.110304 -0.487835 19 6 0 1.730027 1.343943 0.160433 20 1 0 2.171458 1.924066 1.001693 21 1 0 1.329990 2.073743 -0.555780 22 6 0 2.862988 0.451042 -0.378959 23 1 0 3.492758 0.975313 -1.114368 24 1 0 3.516379 0.252213 0.503082 25 6 0 2.439626 -0.918515 -0.919479 26 1 0 1.823376 -0.814150 -1.832037 27 1 0 3.363123 -1.449993 -1.212776 28 6 0 1.616886 -1.735070 0.103598 29 1 0 0.761171 -2.223082 -0.489543 30 1 0 2.175159 -2.609244 0.470787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337703 0.000000 3 C 1.496527 2.273438 0.000000 4 H 2.300000 2.784642 1.065667 0.000000 5 C 2.253858 1.487514 2.172552 2.317203 0.000000 6 H 2.839744 2.285658 2.357594 1.988862 1.072844 7 C 1.467447 2.564680 2.583704 3.412984 3.708555 8 H 2.116939 3.104594 3.085827 3.655184 4.256876 9 H 2.134223 2.808612 3.470640 4.346004 4.145733 10 C 2.420529 3.693987 2.790160 3.677712 4.482091 11 H 3.358673 4.543633 3.876977 4.779514 5.451764 12 H 2.886148 4.222840 2.906155 3.543338 4.878298 13 C 2.709592 3.797889 2.516957 3.464985 4.145482 14 H 3.761462 4.885390 3.368145 4.177443 5.133287 15 H 3.000582 3.823224 3.108005 4.131219 4.223778 16 C 2.436168 3.292402 1.472871 2.237818 3.113814 17 H 3.423273 4.272188 2.192812 2.552854 3.872769 18 H 2.860440 3.307718 2.105095 2.806960 2.868618 19 C 2.565535 1.471618 3.729526 4.237631 2.573265 20 H 3.195333 2.121034 4.307222 4.607590 3.079036 21 H 2.766144 2.129904 4.151365 4.825194 3.453512 22 C 3.653779 2.436052 4.492019 4.952737 2.782829 23 H 4.508065 3.383197 5.475629 6.006007 3.873720 24 H 4.191463 2.863314 4.856653 5.091589 2.867244 25 C 3.731154 2.756969 4.170071 4.686916 2.533142 26 H 3.704936 3.042575 4.223081 4.941442 3.099437 27 H 4.824935 3.808442 5.165451 5.598665 3.400679 28 C 3.242623 2.464654 3.142492 3.459371 1.477528 29 H 3.267946 2.931638 2.923860 3.411601 2.109964 30 H 4.228433 3.431709 3.895010 3.980316 2.187848 6 7 8 9 10 6 H 0.000000 7 C 4.284234 0.000000 8 H 4.635759 1.113734 0.000000 9 H 4.884635 1.098821 1.773309 0.000000 10 C 4.997502 1.540086 2.167419 2.219504 0.000000 11 H 6.042314 2.204214 2.719192 2.448778 1.101854 12 H 5.175542 2.134177 2.257013 3.026565 1.112690 13 C 4.695850 2.597167 3.461435 3.185048 1.540362 14 H 5.592496 3.511356 4.240702 4.099099 2.142820 15 H 4.967325 2.926281 3.961576 3.157004 2.185797 16 C 3.458447 3.093527 3.842301 3.871639 2.593565 17 H 3.982712 4.018389 4.631758 4.873446 3.290092 18 H 3.375444 3.726526 4.616371 4.284104 3.416795 19 C 3.393329 3.307691 3.782100 3.053649 4.626324 20 H 3.630785 3.884137 4.068444 3.685598 5.328042 21 H 4.323521 3.003599 3.507878 2.410361 4.334818 22 C 3.651733 4.582595 5.213793 4.307380 5.693739 23 H 4.752188 5.219518 5.857164 4.733375 6.342001 24 H 3.469021 5.268484 5.760068 5.122929 6.438268 25 C 3.469720 4.798635 5.631241 4.678390 5.551396 26 H 4.124238 4.530001 5.492712 4.299038 5.094977 27 H 4.195179 5.901205 6.730339 5.743242 6.620896 28 C 2.234142 4.572691 5.340703 4.811755 5.151477 29 H 2.815630 4.459596 5.348523 4.763495 4.694572 30 H 2.521292 5.609630 6.326972 5.899253 6.132235 11 12 13 14 15 11 H 0.000000 12 H 1.771319 0.000000 13 C 2.173863 2.154576 0.000000 14 H 2.445906 2.428450 1.105484 0.000000 15 H 2.512152 3.081390 1.106211 1.777406 0.000000 16 C 3.532524 2.851283 1.547633 2.194772 2.157093 17 H 4.166387 3.258084 2.198493 2.336036 2.924076 18 H 4.245182 3.894757 2.177637 2.827349 2.221356 19 C 5.258842 5.296953 4.870154 5.975105 4.653440 20 H 5.980580 5.855715 5.741055 6.838844 5.646760 21 H 4.760959 5.114026 4.768274 5.843115 4.458040 22 C 6.322020 6.445056 5.576007 6.652387 5.159108 23 H 6.828936 7.178953 6.277800 7.337490 5.728149 24 H 7.161878 7.070174 6.329533 7.405376 6.031413 25 C 6.215876 6.335625 5.022596 6.008785 4.503117 26 H 5.619806 5.996855 4.484273 5.417598 3.777122 27 H 7.261025 7.411802 5.998473 6.933126 5.416362 28 C 6.007501 5.733549 4.466464 5.394413 4.229357 29 H 5.508030 5.302915 3.727780 4.541071 3.437499 30 H 7.021387 6.636353 5.344345 6.187483 5.144129 16 17 18 19 20 16 C 0.000000 17 H 1.099275 0.000000 18 H 1.154416 1.765423 0.000000 19 C 4.616935 5.649192 4.482604 0.000000 20 H 5.406191 6.384788 5.374740 1.113158 0.000000 21 H 4.869101 5.952077 4.815231 1.097997 1.776567 22 C 5.160971 6.139991 4.679988 1.540071 2.134060 23 H 6.047096 7.058436 5.529165 2.206406 2.669022 24 H 5.700088 6.596059 5.238011 2.121400 2.202843 25 C 4.474472 5.357148 3.714920 2.605467 3.441378 26 H 4.226211 5.148378 3.428810 2.938711 3.955884 27 H 5.399005 6.198448 4.523055 3.515507 4.208113 28 C 3.502649 4.222791 2.759611 3.081616 3.808334 29 H 2.787041 3.436488 1.817034 3.752975 4.627260 30 H 4.214112 4.735237 3.403640 3.990257 4.564294 21 22 23 24 25 21 H 0.000000 22 C 2.239309 0.000000 23 H 2.489204 1.101043 0.000000 24 H 3.036356 1.115548 1.771884 0.000000 25 C 3.212036 1.532020 2.175696 2.133936 0.000000 26 H 3.195652 2.189280 2.550307 3.075089 1.106083 27 H 4.120921 2.135257 2.430761 2.421809 1.105142 28 C 3.876099 2.562171 3.514046 2.777941 1.546077 29 H 4.334818 3.403058 4.252259 3.834522 2.168860 30 H 4.868112 3.249697 4.134953 3.160356 2.204847 26 27 28 29 30 26 H 0.000000 27 H 1.777246 0.000000 28 C 2.153466 2.205325 0.000000 29 H 2.217128 2.809072 1.149878 0.000000 30 H 2.940938 2.364214 1.100308 1.752346 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 -0.657555 0.595399 0.562646 2 6 0 0.677580 0.612896 0.643621 3 6 0 -1.098213 -0.737775 1.080393 4 1 0 -0.979434 -1.110138 2.071798 5 6 0 1.074101 -0.759897 1.057029 6 1 0 1.008775 -1.156916 2.051565 7 6 0 -1.628012 1.585201 0.081080 8 1 0 -1.962429 2.220859 0.932261 9 1 0 -1.183449 2.263616 -0.660218 10 6 0 -2.844619 0.806320 -0.452848 11 1 0 -3.396379 1.375721 -1.217980 12 1 0 -3.538044 0.691633 0.409757 13 6 0 -2.530003 -0.604418 -0.985342 14 1 0 -3.494363 -1.067797 -1.263524 15 1 0 -1.924876 -0.539469 -1.909088 16 6 0 -1.763471 -1.504615 0.013278 17 1 0 -2.381658 -2.353490 0.338332 18 1 0 -0.916788 -2.011532 -0.585755 19 6 0 1.679017 1.569137 0.145236 20 1 0 2.104664 2.140994 1.000178 21 1 0 1.223302 2.301678 -0.533958 22 6 0 2.848961 0.763908 -0.450294 23 1 0 3.432385 1.351150 -1.176283 24 1 0 3.531070 0.569249 0.410685 25 6 0 2.492335 -0.605977 -1.036228 26 1 0 1.851992 -0.502262 -1.932121 27 1 0 3.437979 -1.072057 -1.367688 28 6 0 1.738902 -1.506870 -0.030702 29 1 0 0.899774 -2.020064 -0.626282 30 1 0 2.353338 -2.361024 0.291114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6758730 0.6994216 0.6017679 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 417.8590279785 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998926 -0.045977 0.002125 -0.005378 Ang= -5.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.981225781840E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0023 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 0.001115949 0.004255603 0.026431352 2 6 0.000003248 -0.001697096 0.002861627 3 6 0.063473559 -0.011385018 -0.017193747 4 1 -0.016399008 0.009435186 0.007036486 5 6 -0.055385323 -0.006393699 -0.004469452 6 1 0.016055227 0.006743306 0.004465937 7 6 -0.010385131 0.001174397 -0.001338965 8 1 0.001235453 0.002071510 -0.001692976 9 1 -0.000455676 0.000728825 -0.003768439 10 6 -0.006753499 -0.000777773 0.003494433 11 1 0.002250631 0.001375983 -0.000686956 12 1 -0.002485909 -0.000393790 -0.001732599 13 6 -0.000451227 0.001845091 0.000108264 14 1 0.001200403 -0.002924964 -0.000380112 15 1 -0.001212734 0.002531397 -0.000791207 16 6 0.007400213 -0.013938403 -0.016941045 17 1 -0.001964105 0.002922573 0.005057613 18 1 -0.007532854 0.003544751 0.005139936 19 6 0.009024708 0.001105968 0.004722884 20 1 -0.002782677 0.004732301 -0.000397996 21 1 0.002190582 0.000111116 -0.004720819 22 6 0.008065921 0.000580222 0.004853072 23 1 -0.002611627 0.001917206 -0.001365806 24 1 0.003727979 0.000144251 -0.001914227 25 6 -0.002700458 0.001316207 0.000905973 26 1 0.001795653 0.002918678 -0.001000575 27 1 -0.002060432 -0.003839670 -0.000172883 28 6 -0.012575141 -0.014056925 -0.016305854 29 1 0.005225742 0.002543546 0.004853718 30 1 0.002990536 0.003409222 0.004942361 ------------------------------------------------------------------- Cartesian Forces: Max 0.063473559 RMS 0.011050832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.062686589 RMS 0.009540438 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10694 -0.04941 0.00148 0.00261 0.00319 Eigenvalues --- 0.00761 0.01045 0.01431 0.01831 0.02081 Eigenvalues --- 0.02732 0.02873 0.03058 0.03072 0.03158 Eigenvalues --- 0.03166 0.03292 0.03375 0.03459 0.03603 Eigenvalues --- 0.03668 0.04184 0.04320 0.04436 0.04723 Eigenvalues --- 0.05441 0.05944 0.06577 0.06663 0.06841 Eigenvalues --- 0.06858 0.06961 0.07149 0.07320 0.07366 Eigenvalues --- 0.07532 0.07595 0.07746 0.08090 0.09167 Eigenvalues --- 0.09380 0.09566 0.09624 0.10119 0.12464 Eigenvalues --- 0.12966 0.14743 0.15337 0.15953 0.17167 Eigenvalues --- 0.17643 0.23526 0.23900 0.24618 0.24712 Eigenvalues --- 0.25035 0.25308 0.25378 0.25405 0.25418 Eigenvalues --- 0.25447 0.25452 0.25478 0.25646 0.26247 Eigenvalues --- 0.26318 0.27195 0.27452 0.27574 0.30309 Eigenvalues --- 0.31501 0.31676 0.32673 0.34725 0.34797 Eigenvalues --- 0.35042 0.35191 0.39413 0.40924 0.41975 Eigenvalues --- 0.48805 0.50130 0.67512 1.39780 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D28 D15 1 -0.28978 -0.28366 -0.27907 0.23117 0.22527 D17 D29 D30 D7 D18 1 0.22153 0.20093 0.19795 -0.19174 -0.17819 RFO step: Lambda0=1.241443683D-02 Lambda=-6.13381625D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16440774 RMS(Int)= 0.00881080 Iteration 2 RMS(Cart)= 0.02422209 RMS(Int)= 0.00151355 Iteration 3 RMS(Cart)= 0.00027985 RMS(Int)= 0.00150763 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00150763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52789 -0.02912 0.00000 -0.02916 -0.02916 2.49873 R2 2.82803 -0.01663 0.00000 -0.01563 -0.01546 2.81257 R3 2.77307 0.01078 0.00000 0.04014 0.03937 2.81244 R4 2.81099 -0.00987 0.00000 0.00266 0.00240 2.81339 R5 2.78096 0.00773 0.00000 0.02706 0.02766 2.80861 R6 2.01382 0.00244 0.00000 0.01792 0.01792 2.03174 R7 2.78332 0.00741 0.00000 -0.01112 -0.01190 2.77143 R8 2.02738 0.00038 0.00000 0.01857 0.01857 2.04595 R9 2.79212 0.00182 0.00000 -0.02610 -0.02602 2.76610 R10 2.10465 -0.00032 0.00000 -0.01113 -0.01113 2.09353 R11 2.07647 0.00280 0.00000 0.01071 0.01071 2.08718 R12 2.91034 0.00493 0.00000 0.01452 0.01449 2.92484 R13 2.08220 0.00018 0.00000 -0.00121 -0.00121 2.08099 R14 2.10268 0.00029 0.00000 -0.00136 -0.00136 2.10132 R15 2.91086 0.00565 0.00000 0.01306 0.01432 2.92519 R16 2.08906 0.00014 0.00000 -0.00205 -0.00205 2.08701 R17 2.09044 -0.00005 0.00000 -0.00160 -0.00160 2.08884 R18 2.92460 0.00409 0.00000 0.01138 0.01145 2.93606 R19 2.07733 0.00066 0.00000 0.00041 0.00041 2.07774 R20 2.18153 -0.00967 0.00000 0.00901 0.00901 2.19055 R21 2.10356 0.00106 0.00000 -0.00704 -0.00704 2.09653 R22 2.07491 0.00236 0.00000 0.01101 0.01101 2.08592 R23 2.91031 0.00491 0.00000 0.01535 0.01575 2.92606 R24 2.08067 0.00033 0.00000 -0.00155 -0.00155 2.07912 R25 2.10808 0.00064 0.00000 -0.00161 -0.00161 2.10647 R26 2.89510 0.01146 0.00000 0.04020 0.03954 2.93464 R27 2.09019 0.00010 0.00000 -0.00330 -0.00330 2.08689 R28 2.08842 0.00017 0.00000 -0.00064 -0.00064 2.08778 R29 2.92166 0.00502 0.00000 0.00826 0.00812 2.92979 R30 2.17295 -0.00747 0.00000 0.01382 0.01382 2.18677 R31 2.07928 0.00046 0.00000 0.00325 0.00325 2.08253 A1 1.85938 -0.06269 0.00000 -0.04561 -0.04990 1.80949 A2 2.30648 0.04928 0.00000 0.08907 0.08141 2.38789 A3 2.11728 0.01334 0.00000 -0.04496 -0.04657 2.07071 A4 1.84503 -0.06182 0.00000 -0.00912 -0.00963 1.83540 A5 2.30123 0.04340 0.00000 0.02619 0.02576 2.32699 A6 2.10877 0.01826 0.00000 -0.00951 -0.00915 2.09962 A7 2.21469 -0.00089 0.00000 -0.05107 -0.05126 2.16343 A8 1.92426 -0.00103 0.00000 0.03548 0.03572 1.95999 A9 2.14414 0.00180 0.00000 0.01518 0.01465 2.15879 A10 2.19312 0.00105 0.00000 -0.01652 -0.01788 2.17524 A11 1.96265 -0.00522 0.00000 0.05403 0.05268 2.01533 A12 2.12088 0.00333 0.00000 -0.02723 -0.02860 2.09228 A13 1.91000 0.00068 0.00000 0.01612 0.01658 1.92659 A14 1.95010 0.00496 0.00000 -0.01030 -0.01060 1.93950 A15 1.87032 -0.00666 0.00000 -0.00954 -0.01069 1.85963 A16 1.85948 -0.00136 0.00000 0.00727 0.00730 1.86678 A17 1.89274 0.00345 0.00000 0.01939 0.02092 1.91366 A18 1.98009 -0.00087 0.00000 -0.02047 -0.02169 1.95840 A19 1.95516 0.00043 0.00000 -0.01291 -0.01328 1.94188 A20 1.85007 0.00122 0.00000 0.00873 0.00935 1.85943 A21 2.00609 -0.00251 0.00000 0.00297 0.00261 2.00870 A22 1.85410 -0.00049 0.00000 0.00525 0.00522 1.85932 A23 1.91294 -0.00028 0.00000 0.00173 0.00207 1.91501 A24 1.87642 0.00191 0.00000 -0.00495 -0.00511 1.87131 A25 1.86785 -0.00059 0.00000 0.00295 0.00313 1.87098 A26 1.92477 -0.00239 0.00000 0.00138 0.00187 1.92664 A27 1.99414 0.00528 0.00000 -0.00917 -0.01035 1.98380 A28 1.86677 0.00044 0.00000 0.00133 0.00116 1.86793 A29 1.92904 -0.00174 0.00000 -0.00502 -0.00522 1.92382 A30 1.87762 -0.00128 0.00000 0.00900 0.00987 1.88749 A31 1.96966 -0.00275 0.00000 -0.03058 -0.03243 1.93723 A32 2.02842 -0.00126 0.00000 0.00140 0.00197 2.03038 A33 1.84762 0.00053 0.00000 -0.00731 -0.00657 1.84105 A34 1.94060 0.00162 0.00000 -0.00042 -0.00160 1.93900 A35 1.85860 0.00195 0.00000 0.03632 0.03826 1.89686 A36 1.79959 0.00053 0.00000 0.00864 0.00819 1.80778 A37 1.91125 0.00095 0.00000 0.02401 0.02485 1.93610 A38 1.93967 0.00719 0.00000 0.00660 0.00426 1.94393 A39 1.88407 -0.01031 0.00000 -0.03699 -0.03701 1.84705 A40 1.86612 -0.00249 0.00000 -0.00827 -0.00780 1.85832 A41 1.84950 0.00806 0.00000 0.05286 0.05314 1.90264 A42 2.00968 -0.00297 0.00000 -0.03235 -0.03289 1.97679 A43 1.95912 0.00057 0.00000 -0.01766 -0.01771 1.94141 A44 1.83102 0.00334 0.00000 0.01912 0.02015 1.85117 A45 2.02481 -0.00633 0.00000 -0.00343 -0.00503 2.01978 A46 1.85247 -0.00127 0.00000 0.00429 0.00416 1.85663 A47 1.92631 0.00127 0.00000 0.00502 0.00601 1.93232 A48 1.85614 0.00312 0.00000 -0.00497 -0.00518 1.85096 A49 1.93981 -0.00454 0.00000 0.00110 0.00100 1.94081 A50 1.86777 -0.00042 0.00000 -0.00226 -0.00110 1.86667 A51 1.96679 0.00914 0.00000 -0.00310 -0.00530 1.96149 A52 1.86710 0.00103 0.00000 0.00107 0.00084 1.86794 A53 1.87475 -0.00107 0.00000 0.02068 0.02197 1.89672 A54 1.94583 -0.00464 0.00000 -0.01774 -0.01780 1.92804 A55 1.98611 -0.00512 0.00000 -0.05255 -0.05310 1.93300 A56 1.85312 0.00073 0.00000 -0.01864 -0.01636 1.83676 A57 2.01351 -0.00015 0.00000 0.01517 0.01412 2.02763 A58 1.85336 0.00380 0.00000 0.08650 0.08654 1.93991 A59 1.95027 0.00118 0.00000 -0.00196 -0.00224 1.94803 A60 1.78497 0.00071 0.00000 -0.01646 -0.01712 1.76785 D1 0.11366 -0.00709 0.00000 -0.16808 -0.17051 -0.05685 D2 2.99595 -0.00918 0.00000 -0.13687 -0.13915 2.85679 D3 -3.01817 0.00105 0.00000 0.01697 0.01926 -2.99892 D4 -0.13589 -0.00105 0.00000 0.04818 0.05062 -0.08527 D5 1.12028 0.01293 0.00000 0.24502 0.23569 1.35597 D6 -2.03537 0.00356 0.00000 0.21249 0.20377 -1.83160 D7 -2.02978 0.00618 0.00000 0.08536 0.08898 -1.94080 D8 1.09776 -0.00319 0.00000 0.05283 0.05706 1.15482 D9 -1.60321 -0.00500 0.00000 -0.22140 -0.22349 -1.82671 D10 0.45194 -0.00323 0.00000 -0.20843 -0.21042 0.24152 D11 2.63104 -0.00574 0.00000 -0.24763 -0.25122 2.37982 D12 1.54933 0.00442 0.00000 -0.01392 -0.01320 1.53613 D13 -2.67870 0.00620 0.00000 -0.00094 -0.00013 -2.67883 D14 -0.49961 0.00368 0.00000 -0.04014 -0.04093 -0.54054 D15 -1.35516 -0.00655 0.00000 0.10263 0.10238 -1.25278 D16 1.90816 0.00098 0.00000 0.00850 0.00841 1.91657 D17 2.01072 -0.01113 0.00000 0.06916 0.06966 2.08038 D18 -1.00915 -0.00360 0.00000 -0.02498 -0.02431 -1.03346 D19 1.87762 0.00515 0.00000 -0.07381 -0.07395 1.80367 D20 -0.18018 0.00327 0.00000 -0.08264 -0.08280 -0.26298 D21 -2.39961 0.00959 0.00000 -0.01881 -0.01870 -2.41832 D22 -1.55551 -0.00571 0.00000 -0.03758 -0.03780 -1.59331 D23 2.66987 -0.00759 0.00000 -0.04641 -0.04664 2.62323 D24 0.45044 -0.00127 0.00000 0.01742 0.01745 0.46789 D25 -0.56538 0.00342 0.00000 -0.00667 -0.00900 -0.57438 D26 -2.83690 0.00500 0.00000 0.02317 0.02283 -2.81407 D27 1.46098 0.00466 0.00000 0.01663 0.01606 1.47704 D28 2.56283 -0.00553 0.00000 -0.03829 -0.04145 2.52138 D29 0.29131 -0.00395 0.00000 -0.00845 -0.00962 0.28169 D30 -1.69400 -0.00429 0.00000 -0.01498 -0.01638 -1.71039 D31 0.49857 -0.00109 0.00000 -0.05725 -0.05733 0.44124 D32 -1.53362 -0.00341 0.00000 -0.12241 -0.12312 -1.65675 D33 2.78633 -0.00466 0.00000 -0.09829 -0.09896 2.68737 D34 -2.52703 0.00623 0.00000 -0.14748 -0.14699 -2.67402 D35 1.72396 0.00391 0.00000 -0.21263 -0.21278 1.51118 D36 -0.23927 0.00265 0.00000 -0.18851 -0.18862 -0.42788 D37 -2.68999 -0.00134 0.00000 0.02549 0.02626 -2.66372 D38 1.57827 -0.00169 0.00000 0.02071 0.02144 1.59971 D39 -0.49155 -0.00345 0.00000 0.01917 0.01983 -0.47172 D40 1.53299 -0.00035 0.00000 0.00143 0.00140 1.53438 D41 -0.48194 -0.00070 0.00000 -0.00335 -0.00343 -0.48537 D42 -2.55176 -0.00246 0.00000 -0.00489 -0.00504 -2.55680 D43 -0.52917 -0.00045 0.00000 -0.00815 -0.00820 -0.53736 D44 -2.54409 -0.00079 0.00000 -0.01293 -0.01302 -2.55711 D45 1.66927 -0.00256 0.00000 -0.01447 -0.01463 1.65464 D46 3.07168 -0.00014 0.00000 0.02561 0.02601 3.09769 D47 -1.18698 -0.00120 0.00000 0.02955 0.03013 -1.15686 D48 0.93030 -0.00094 0.00000 0.03585 0.03707 0.96737 D49 -0.99144 -0.00180 0.00000 0.01187 0.01177 -0.97967 D50 1.03308 -0.00285 0.00000 0.01582 0.01589 1.04897 D51 -3.13282 -0.00260 0.00000 0.02212 0.02283 -3.10999 D52 1.01667 -0.00149 0.00000 0.01628 0.01623 1.03290 D53 3.04119 -0.00254 0.00000 0.02023 0.02035 3.06154 D54 -1.12471 -0.00229 0.00000 0.02652 0.02729 -1.09742 D55 -0.33086 0.00028 0.00000 -0.04595 -0.04606 -0.37692 D56 1.98441 -0.00253 0.00000 -0.07235 -0.07329 1.91112 D57 -2.35066 -0.00010 0.00000 -0.04303 -0.04336 -2.39402 D58 -2.43860 -0.00137 0.00000 -0.03959 -0.03910 -2.47770 D59 -0.12333 -0.00418 0.00000 -0.06599 -0.06632 -0.18965 D60 1.82479 -0.00175 0.00000 -0.03666 -0.03640 1.78839 D61 1.81226 -0.00022 0.00000 -0.04365 -0.04333 1.76893 D62 -2.15566 -0.00303 0.00000 -0.07005 -0.07055 -2.22621 D63 -0.20754 -0.00060 0.00000 -0.04072 -0.04062 -0.24817 D64 2.74977 -0.00058 0.00000 -0.00987 -0.01028 2.73948 D65 -1.52949 0.00011 0.00000 -0.00234 -0.00260 -1.53209 D66 0.51263 0.00279 0.00000 0.00268 0.00198 0.51461 D67 -1.48713 -0.00040 0.00000 0.02693 0.02681 -1.46032 D68 0.51680 0.00029 0.00000 0.03446 0.03449 0.55129 D69 2.55892 0.00297 0.00000 0.03948 0.03907 2.59800 D70 0.57155 0.00030 0.00000 0.03422 0.03345 0.60500 D71 2.57548 0.00099 0.00000 0.04175 0.04114 2.61661 D72 -1.66559 0.00367 0.00000 0.04677 0.04572 -1.61987 D73 1.16119 0.00012 0.00000 -0.06382 -0.06459 1.09661 D74 -3.08919 -0.00132 0.00000 -0.06327 -0.06370 3.13030 D75 -0.94421 -0.00163 0.00000 -0.08909 -0.08996 -1.03417 D76 -1.09196 0.00367 0.00000 -0.04049 -0.04083 -1.13279 D77 0.94085 0.00223 0.00000 -0.03994 -0.03994 0.90091 D78 3.08583 0.00192 0.00000 -0.06577 -0.06621 3.01962 D79 -3.09390 0.00285 0.00000 -0.04531 -0.04585 -3.13976 D80 -1.06110 0.00141 0.00000 -0.04476 -0.04496 -1.10606 D81 1.08388 0.00110 0.00000 -0.07058 -0.07123 1.01265 D82 0.37827 -0.00139 0.00000 0.10278 0.10212 0.48038 D83 2.41032 -0.00087 0.00000 0.10655 0.10534 2.51566 D84 -1.94017 0.00255 0.00000 0.13276 0.13223 -1.80794 D85 -1.76401 -0.00079 0.00000 0.08894 0.08880 -1.67522 D86 0.26804 -0.00026 0.00000 0.09271 0.09202 0.36006 D87 2.20074 0.00316 0.00000 0.11891 0.11891 2.31965 D88 2.47897 0.00116 0.00000 0.08501 0.08466 2.56363 D89 -1.77217 0.00169 0.00000 0.08878 0.08789 -1.68428 D90 0.16053 0.00511 0.00000 0.11498 0.11477 0.27531 Item Value Threshold Converged? Maximum Force 0.062687 0.000450 NO RMS Force 0.009540 0.000300 NO Maximum Displacement 0.655695 0.001800 NO RMS Displacement 0.179797 0.001200 NO Predicted change in Energy=-3.329771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659150 0.634164 0.683130 2 6 0 0.659593 0.538284 0.694243 3 6 0 -1.113958 -0.720027 1.100849 4 1 0 -1.105072 -1.069394 2.117613 5 6 0 0.945948 -0.834942 1.192963 6 1 0 0.805483 -1.159690 2.216185 7 6 0 -1.672399 1.606583 0.190479 8 1 0 -2.100355 2.179832 1.036388 9 1 0 -1.217863 2.340291 -0.498700 10 6 0 -2.786049 0.775539 -0.491208 11 1 0 -3.296575 1.358044 -1.273973 12 1 0 -3.546536 0.562957 0.291700 13 6 0 -2.329034 -0.586344 -1.067868 14 1 0 -3.225298 -1.084717 -1.477790 15 1 0 -1.630264 -0.432775 -1.910466 16 6 0 -1.634260 -1.503913 -0.024163 17 1 0 -2.270229 -2.363180 0.232901 18 1 0 -0.705379 -1.990881 -0.517880 19 6 0 1.747227 1.365974 0.110350 20 1 0 2.233043 1.988823 0.889380 21 1 0 1.357297 2.064179 -0.650494 22 6 0 2.784230 0.363872 -0.453536 23 1 0 3.399082 0.826816 -1.239748 24 1 0 3.475655 0.128873 0.388640 25 6 0 2.213429 -0.998324 -0.933373 26 1 0 1.512412 -0.863077 -1.775892 27 1 0 3.066160 -1.588914 -1.313693 28 6 0 1.485179 -1.765532 0.200077 29 1 0 0.567523 -2.340602 -0.207707 30 1 0 2.100747 -2.591418 0.591803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322271 0.000000 3 C 1.488346 2.212275 0.000000 4 H 2.271277 2.779326 1.075149 0.000000 5 C 2.234848 1.488782 2.065165 2.261997 0.000000 6 H 2.777286 2.284887 2.263080 1.915226 1.082669 7 C 1.488280 2.614044 2.560029 3.346126 3.717763 8 H 2.142651 3.229405 3.063710 3.566105 4.288747 9 H 2.149360 2.862723 3.454693 4.299275 4.198323 10 C 2.433671 3.651579 2.750864 3.610458 4.399760 11 H 3.363074 4.494123 3.836923 4.711475 5.375311 12 H 2.914667 4.225419 2.866741 3.458218 4.790492 13 C 2.710008 3.647151 2.489501 3.446550 3.987314 14 H 3.769514 4.737534 3.352631 4.174028 4.959295 15 H 2.967854 3.601514 3.068730 4.111755 4.053379 16 C 2.454073 3.154114 1.466575 2.248566 2.930254 17 H 3.432543 4.149119 2.188664 2.565855 3.687957 18 H 2.887113 3.119145 2.098164 2.820411 2.643873 19 C 2.579588 1.486253 3.676801 4.253908 2.580335 20 H 3.200379 2.148927 4.311033 4.690871 3.118081 21 H 2.808836 2.150224 4.114136 4.852315 3.460123 22 C 3.636198 2.421136 4.334377 4.877677 2.743610 23 H 4.494866 3.365765 5.314005 5.929156 3.833717 24 H 4.175962 2.862030 4.721485 5.040660 2.824055 25 C 3.678289 2.724832 3.909862 4.508439 2.480828 26 H 3.606134 2.965246 3.897939 4.696081 3.022545 27 H 4.775701 3.787921 4.904933 5.426135 3.368545 28 C 3.254232 2.496670 2.942785 3.297113 1.463759 29 H 3.338795 3.018274 2.676932 3.133793 2.090956 30 H 4.246146 3.447094 3.754406 3.862892 2.186358 6 7 8 9 10 6 H 0.000000 7 C 4.230325 0.000000 8 H 4.581290 1.107846 0.000000 9 H 4.869743 1.104490 1.777930 0.000000 10 C 4.896344 1.547756 2.185353 2.215336 0.000000 11 H 5.945340 2.200986 2.728378 2.426294 1.101213 12 H 5.060753 2.147508 2.293530 3.034199 1.111970 13 C 4.575907 2.612190 3.483090 3.181799 1.547942 14 H 5.467930 3.526714 4.271283 4.088898 2.151007 15 H 4.846701 2.928263 3.966188 3.138957 2.193206 16 C 3.330163 3.118126 3.861605 3.895699 2.596276 17 H 3.852506 4.014751 4.616645 4.874972 3.262202 18 H 3.232444 3.791919 4.664392 4.361428 3.461644 19 C 3.420584 3.429017 4.040272 3.179937 4.610974 20 H 3.702901 3.985856 4.340096 3.736181 5.345032 21 H 4.349216 3.177371 3.848936 2.594365 4.342037 22 C 3.655693 4.671256 5.420033 4.463746 5.585598 23 H 4.755673 5.326678 6.103708 4.914869 6.230472 24 H 3.482834 5.359604 5.976445 5.263730 6.356197 25 C 3.453703 4.811262 5.708710 4.807188 5.323240 26 H 4.065022 4.484290 5.497300 4.398544 4.776217 27 H 4.213660 5.909964 6.813164 5.869900 6.365176 28 C 2.212176 4.619692 5.396422 4.965129 5.017799 29 H 2.706738 4.555884 5.394411 5.018271 4.586628 30 H 2.523127 5.658702 6.372735 6.043519 6.032420 11 12 13 14 15 11 H 0.000000 12 H 1.773690 0.000000 13 C 2.181573 2.156764 0.000000 14 H 2.452284 2.439081 1.104400 0.000000 15 H 2.527597 3.084334 1.105366 1.776618 0.000000 16 C 3.537812 2.833465 1.553694 2.195486 2.169215 17 H 4.143859 3.192914 2.202863 2.339463 2.954664 18 H 4.301311 3.905084 2.216183 2.844741 2.285257 19 C 5.230331 5.357392 4.670722 5.766635 4.327429 20 H 5.971152 5.982796 5.592392 6.696538 5.350553 21 H 4.748251 5.214305 4.559442 5.621400 4.092411 22 C 6.215923 6.377587 5.236963 6.265934 4.716466 23 H 6.716785 7.117342 5.902361 6.898770 5.227882 24 H 7.080837 7.036262 6.027218 7.061099 5.627765 25 C 6.002385 6.092258 4.563090 5.466590 4.006062 26 H 5.320871 5.648139 3.915940 4.752251 3.174852 27 H 7.012171 7.136917 5.493059 6.313761 4.873314 28 C 5.898705 5.545125 4.188841 5.046517 3.992069 29 H 5.454188 5.060193 3.493901 4.192356 3.371863 30 H 6.943375 6.475489 5.137878 5.909324 4.984128 16 17 18 19 20 16 C 0.000000 17 H 1.099490 0.000000 18 H 1.159187 1.775115 0.000000 19 C 4.437206 5.482842 4.204572 0.000000 20 H 5.290539 6.296853 5.143224 1.109435 0.000000 21 H 4.698190 5.791446 4.551454 1.103821 1.773082 22 C 4.816226 5.784079 4.210270 1.548403 2.178921 23 H 5.678421 6.669771 5.030617 2.200473 2.691299 24 H 5.380299 6.264963 4.774534 2.143671 2.292213 25 C 3.985849 4.829722 3.110827 2.626139 3.499409 26 H 3.657974 4.538054 2.788034 2.929457 3.969423 27 H 4.874839 5.609678 3.875487 3.535371 4.283436 28 C 3.138411 3.802808 2.316202 3.143731 3.889681 29 H 2.362538 2.871843 1.356021 3.902764 4.766706 30 H 3.938573 4.391621 3.076749 4.002215 4.591804 21 22 23 24 25 21 H 0.000000 22 C 2.228447 0.000000 23 H 2.459100 1.100222 0.000000 24 H 3.051664 1.114698 1.773312 0.000000 25 C 3.192477 1.552944 2.197902 2.147442 0.000000 26 H 3.139970 2.207159 2.588959 3.086015 1.104334 27 H 4.087192 2.152377 2.439684 2.452839 1.104803 28 C 3.925113 2.578585 3.529360 2.754327 1.550376 29 H 4.496877 3.505481 4.372112 3.861498 2.244395 30 H 4.875511 3.208367 4.089569 3.054772 2.208350 26 27 28 29 30 26 H 0.000000 27 H 1.776119 0.000000 28 C 2.172469 2.195949 0.000000 29 H 2.352679 2.833977 1.157189 0.000000 30 H 2.989863 2.359651 1.102026 1.747255 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 -0.688260 0.703765 0.633388 2 6 0 0.633443 0.739328 0.618036 3 6 0 -0.997797 -0.677885 1.092087 4 1 0 -0.934503 -0.998960 2.116221 5 6 0 1.064709 -0.585786 1.142018 6 1 0 0.977095 -0.897006 2.175284 7 6 0 -1.802641 1.558303 0.140543 8 1 0 -2.269112 2.107429 0.982083 9 1 0 -1.436840 2.315863 -0.575131 10 6 0 -2.840979 0.604121 -0.497376 11 1 0 -3.422015 1.113298 -1.282109 12 1 0 -3.561233 0.337002 0.306588 13 6 0 -2.261862 -0.719855 -1.052206 14 1 0 -3.111805 -1.314731 -1.430913 15 1 0 -1.598285 -0.519055 -1.913124 16 6 0 -1.459117 -1.537520 -0.002926 17 1 0 -2.001270 -2.448830 0.287697 18 1 0 -0.496086 -1.942325 -0.505339 19 6 0 1.621755 1.655753 -0.008344 20 1 0 2.058111 2.343074 0.745333 21 1 0 1.149596 2.292525 -0.776464 22 6 0 2.742290 0.747460 -0.571334 23 1 0 3.292665 1.249117 -1.381220 24 1 0 3.469837 0.603387 0.260815 25 6 0 2.300795 -0.676227 -1.007033 26 1 0 1.573632 -0.632342 -1.837010 27 1 0 3.200581 -1.188804 -1.392054 28 6 0 1.674620 -1.483054 0.159415 29 1 0 0.811074 -2.156292 -0.214918 30 1 0 2.376828 -2.233768 0.556647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6282209 0.7482484 0.6422327 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 421.6400486286 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 0.032145 0.000641 -0.019769 Ang= 4.33 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) = 0.878104280080E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032233910 0.014903062 0.006074226 2 6 0.030697794 0.012171245 0.003051479 3 6 0.064858116 -0.016415574 0.008430608 4 1 -0.021763714 0.006182397 0.003609676 5 6 -0.068298302 -0.007314730 0.004402927 6 1 0.019846384 0.008507384 0.004137957 7 6 0.003543267 -0.006681436 -0.002928396 8 1 0.000581326 0.001044898 -0.000786672 9 1 -0.000970241 -0.000437762 -0.000718175 10 6 -0.002912236 -0.002891478 0.003925051 11 1 0.001738624 0.001026263 -0.000521685 12 1 -0.001572482 0.000207070 -0.001777534 13 6 0.000523865 0.001356825 0.002340083 14 1 0.001290143 -0.002214356 -0.000638019 15 1 -0.001025140 0.002216976 0.000052031 16 6 -0.004971339 -0.004527097 -0.016290611 17 1 -0.001941387 0.002468647 0.004229876 18 1 -0.011264789 0.000007634 -0.001169737 19 6 0.002121069 -0.008030202 0.000791999 20 1 -0.001069134 0.000904262 -0.000967149 21 1 0.001090368 -0.001645513 -0.001368117 22 6 0.003285336 -0.003904216 0.004070110 23 1 -0.002389667 0.000207460 -0.001564499 24 1 0.002007561 0.000773506 -0.002232127 25 6 0.000547123 0.003376423 0.002704574 26 1 0.001175788 0.002825678 0.000208332 27 1 -0.001794597 -0.002145254 -0.000572970 28 6 0.005433612 -0.008991987 -0.014908550 29 1 0.010466524 0.002813281 -0.005342509 30 1 0.003000037 0.004206594 0.003757820 ------------------------------------------------------------------- Cartesian Forces: Max 0.068298302 RMS 0.012465243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028655697 RMS 0.005249053 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09466 0.00111 0.00235 0.00283 0.00410 Eigenvalues --- 0.01045 0.01235 0.01551 0.01928 0.02360 Eigenvalues --- 0.02733 0.02906 0.03059 0.03074 0.03159 Eigenvalues --- 0.03166 0.03306 0.03376 0.03462 0.03603 Eigenvalues --- 0.03699 0.04194 0.04333 0.04436 0.04731 Eigenvalues --- 0.05441 0.05946 0.06582 0.06666 0.06842 Eigenvalues --- 0.06861 0.06990 0.07150 0.07328 0.07366 Eigenvalues --- 0.07552 0.07616 0.07736 0.08083 0.09094 Eigenvalues --- 0.09392 0.09575 0.09634 0.10174 0.12613 Eigenvalues --- 0.13091 0.14822 0.15535 0.16010 0.17261 Eigenvalues --- 0.17885 0.23544 0.24082 0.24630 0.24719 Eigenvalues --- 0.25040 0.25309 0.25380 0.25405 0.25419 Eigenvalues --- 0.25447 0.25453 0.25479 0.25648 0.26261 Eigenvalues --- 0.26371 0.27200 0.27455 0.27575 0.30368 Eigenvalues --- 0.31508 0.31686 0.32698 0.34733 0.34796 Eigenvalues --- 0.35057 0.35277 0.39672 0.41500 0.41993 Eigenvalues --- 0.49023 0.50143 0.67890 1.39171 Eigenvectors required to have negative eigenvalues: D5 D28 D7 D29 D30 1 0.28764 -0.28106 0.25396 -0.23343 -0.23066 D36 D34 D16 D18 D35 1 0.22489 0.22367 0.21581 0.20023 0.19515 RFO step: Lambda0=1.713598029D-02 Lambda=-1.38443349D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09171836 RMS(Int)= 0.00337731 Iteration 2 RMS(Cart)= 0.00466228 RMS(Int)= 0.00039290 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00039285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49873 0.00580 0.00000 0.01817 0.01817 2.51690 R2 2.81257 0.00445 0.00000 0.03298 0.03307 2.84564 R3 2.81244 -0.00478 0.00000 -0.01326 -0.01308 2.79936 R4 2.81339 -0.00382 0.00000 0.02724 0.02702 2.84041 R5 2.80861 -0.00056 0.00000 0.00027 0.00018 2.80879 R6 2.03174 0.00122 0.00000 0.00791 0.00791 2.03965 R7 2.77143 0.01666 0.00000 0.03284 0.03272 2.80415 R8 2.04595 -0.00122 0.00000 -0.00439 -0.00439 2.04156 R9 2.76610 0.02013 0.00000 0.04311 0.04325 2.80935 R10 2.09353 -0.00028 0.00000 0.00793 0.00793 2.10145 R11 2.08718 -0.00024 0.00000 -0.00514 -0.00514 2.08204 R12 2.92484 -0.00012 0.00000 -0.00979 -0.00968 2.91516 R13 2.08099 0.00011 0.00000 -0.00404 -0.00404 2.07695 R14 2.10132 -0.00022 0.00000 0.00686 0.00686 2.10817 R15 2.92519 -0.00056 0.00000 -0.00938 -0.00942 2.91576 R16 2.08701 0.00019 0.00000 -0.00176 -0.00176 2.08526 R17 2.08884 -0.00038 0.00000 0.00306 0.00306 2.09189 R18 2.93606 -0.00091 0.00000 -0.00795 -0.00815 2.92791 R19 2.07774 0.00018 0.00000 -0.00645 -0.00645 2.07128 R20 2.19055 -0.00853 0.00000 -0.01053 -0.01053 2.18001 R21 2.09653 -0.00064 0.00000 -0.00294 -0.00294 2.09359 R22 2.08592 -0.00048 0.00000 0.00001 0.00001 2.08593 R23 2.92606 -0.00227 0.00000 -0.00527 -0.00527 2.92079 R24 2.07912 -0.00013 0.00000 -0.00377 -0.00377 2.07535 R25 2.10647 -0.00060 0.00000 0.00198 0.00198 2.10846 R26 2.93464 -0.00458 0.00000 -0.01897 -0.01905 2.91559 R27 2.08689 -0.00056 0.00000 0.00323 0.00323 2.09012 R28 2.08778 -0.00004 0.00000 -0.00371 -0.00371 2.08407 R29 2.92979 -0.00200 0.00000 0.00239 0.00263 2.93241 R30 2.18677 -0.00782 0.00000 -0.01648 -0.01648 2.17029 R31 2.08253 -0.00014 0.00000 -0.00735 -0.00735 2.07517 A1 1.80949 -0.02170 0.00000 0.01752 0.01744 1.82693 A2 2.38789 0.01439 0.00000 -0.01580 -0.01591 2.37198 A3 2.07071 0.00737 0.00000 -0.00025 -0.00010 2.07061 A4 1.83540 -0.02866 0.00000 0.00704 0.00755 1.84295 A5 2.32699 0.02151 0.00000 0.02074 0.02118 2.34818 A6 2.09962 0.00710 0.00000 -0.03047 -0.03152 2.06810 A7 2.16343 0.00355 0.00000 -0.00202 -0.00259 2.16084 A8 1.95999 -0.00291 0.00000 -0.00174 -0.00345 1.95653 A9 2.15879 -0.00135 0.00000 0.00710 0.00652 2.16531 A10 2.17524 0.00190 0.00000 -0.00933 -0.00975 2.16549 A11 2.01533 -0.00808 0.00000 -0.04632 -0.04786 1.96748 A12 2.09228 0.00581 0.00000 0.05746 0.05692 2.14920 A13 1.92659 -0.00034 0.00000 -0.02310 -0.02314 1.90345 A14 1.93950 0.00097 0.00000 0.01909 0.01833 1.95784 A15 1.85963 0.00015 0.00000 0.01064 0.00999 1.86962 A16 1.86678 -0.00020 0.00000 -0.00314 -0.00271 1.86407 A17 1.91366 -0.00083 0.00000 -0.03344 -0.03353 1.88013 A18 1.95840 0.00021 0.00000 0.02828 0.02794 1.98634 A19 1.94188 -0.00065 0.00000 0.02034 0.02027 1.96215 A20 1.85943 -0.00027 0.00000 -0.02360 -0.02379 1.83564 A21 2.00870 0.00163 0.00000 -0.00239 -0.00283 2.00587 A22 1.85932 0.00012 0.00000 -0.00051 -0.00026 1.85905 A23 1.91501 -0.00101 0.00000 0.01687 0.01676 1.93177 A24 1.87131 0.00015 0.00000 -0.01361 -0.01392 1.85739 A25 1.87098 -0.00110 0.00000 -0.00012 0.00011 1.87109 A26 1.92664 -0.00087 0.00000 0.00257 0.00273 1.92937 A27 1.98380 0.00341 0.00000 -0.00579 -0.00687 1.97693 A28 1.86793 0.00034 0.00000 0.00554 0.00548 1.87341 A29 1.92382 -0.00100 0.00000 0.01830 0.01870 1.94252 A30 1.88749 -0.00093 0.00000 -0.01925 -0.01904 1.86846 A31 1.93723 -0.00035 0.00000 0.00789 0.00664 1.94387 A32 2.03038 -0.00224 0.00000 0.00414 0.00441 2.03480 A33 1.84105 0.00467 0.00000 -0.00768 -0.00757 1.83348 A34 1.93900 0.00078 0.00000 0.01129 0.01154 1.95054 A35 1.89686 -0.00271 0.00000 -0.03404 -0.03372 1.86314 A36 1.80778 -0.00004 0.00000 0.01352 0.01351 1.82129 A37 1.93610 -0.00165 0.00000 0.00106 0.00158 1.93768 A38 1.94393 0.00059 0.00000 -0.00387 -0.00362 1.94032 A39 1.84705 0.00282 0.00000 0.00713 0.00592 1.85298 A40 1.85832 0.00048 0.00000 0.00674 0.00656 1.86489 A41 1.90264 0.00006 0.00000 -0.00982 -0.00963 1.89301 A42 1.97679 -0.00242 0.00000 -0.00165 -0.00116 1.97563 A43 1.94141 0.00146 0.00000 0.02473 0.02521 1.96662 A44 1.85117 0.00026 0.00000 -0.01561 -0.01548 1.83569 A45 2.01978 -0.00210 0.00000 -0.02672 -0.02786 1.99192 A46 1.85663 -0.00043 0.00000 0.00277 0.00269 1.85932 A47 1.93232 -0.00136 0.00000 0.00899 0.00961 1.94193 A48 1.85096 0.00244 0.00000 0.00574 0.00540 1.85636 A49 1.94081 -0.00114 0.00000 -0.00548 -0.00580 1.93501 A50 1.86667 -0.00156 0.00000 0.00809 0.00838 1.87505 A51 1.96149 0.00415 0.00000 -0.00433 -0.00508 1.95640 A52 1.86794 0.00056 0.00000 0.00711 0.00717 1.87511 A53 1.89672 -0.00144 0.00000 -0.02308 -0.02300 1.87373 A54 1.92804 -0.00072 0.00000 0.01930 0.01946 1.94750 A55 1.93300 0.00209 0.00000 -0.00829 -0.00891 1.92409 A56 1.83676 0.00466 0.00000 0.03578 0.03556 1.87232 A57 2.02763 -0.00216 0.00000 -0.00908 -0.00927 2.01836 A58 1.93991 -0.00565 0.00000 -0.06197 -0.06183 1.87808 A59 1.94803 -0.00139 0.00000 0.00056 0.00092 1.94895 A60 1.76785 0.00237 0.00000 0.04439 0.04414 1.81199 D1 -0.05685 0.00329 0.00000 0.05058 0.05079 -0.00607 D2 2.85679 0.00207 0.00000 0.03161 0.03127 2.88806 D3 -2.99892 0.00347 0.00000 0.03962 0.03996 -2.95896 D4 -0.08527 0.00226 0.00000 0.02065 0.02045 -0.06482 D5 1.35597 0.00556 0.00000 -0.12320 -0.12316 1.23281 D6 -1.83160 -0.01114 0.00000 -0.04416 -0.04440 -1.87600 D7 -1.94080 0.00718 0.00000 -0.11734 -0.11727 -2.05807 D8 1.15482 -0.00951 0.00000 -0.03829 -0.03850 1.11632 D9 -1.82671 0.00001 0.00000 -0.06797 -0.06791 -1.89462 D10 0.24152 0.00016 0.00000 -0.07462 -0.07480 0.16672 D11 2.37982 0.00110 0.00000 -0.02158 -0.02148 2.35834 D12 1.53613 0.00230 0.00000 -0.08116 -0.08089 1.45523 D13 -2.67883 0.00246 0.00000 -0.08780 -0.08778 -2.76661 D14 -0.54054 0.00340 0.00000 -0.03476 -0.03446 -0.57499 D15 -1.25278 -0.00390 0.00000 -0.01660 -0.01747 -1.27025 D16 1.91657 0.01174 0.00000 -0.09373 -0.09247 1.82410 D17 2.08038 -0.00601 0.00000 -0.00798 -0.00906 2.07132 D18 -1.03346 0.00962 0.00000 -0.08512 -0.08406 -1.11752 D19 1.80367 0.00118 0.00000 0.09914 0.09926 1.90293 D20 -0.26298 0.00126 0.00000 0.09250 0.09235 -0.17063 D21 -2.41832 0.00203 0.00000 0.09216 0.09206 -2.32625 D22 -1.59331 -0.00330 0.00000 0.08293 0.08287 -1.51044 D23 2.62323 -0.00321 0.00000 0.07629 0.07596 2.69918 D24 0.46789 -0.00245 0.00000 0.07595 0.07568 0.54356 D25 -0.57438 0.00774 0.00000 0.09507 0.09487 -0.47951 D26 -2.81407 0.00892 0.00000 0.06800 0.06795 -2.74612 D27 1.47704 0.00703 0.00000 0.05427 0.05402 1.53105 D28 2.52138 -0.00875 0.00000 0.17359 0.17359 2.69497 D29 0.28169 -0.00757 0.00000 0.14652 0.14667 0.42836 D30 -1.71039 -0.00946 0.00000 0.13279 0.13274 -1.57765 D31 0.44124 -0.00572 0.00000 0.02393 0.02395 0.46519 D32 -1.65675 -0.00287 0.00000 0.08114 0.08179 -1.57495 D33 2.68737 -0.00765 0.00000 0.00901 0.00914 2.69651 D34 -2.67402 0.00917 0.00000 -0.04823 -0.04913 -2.72314 D35 1.51118 0.01202 0.00000 0.00898 0.00872 1.51990 D36 -0.42788 0.00724 0.00000 -0.06315 -0.06394 -0.49182 D37 -2.66372 -0.00114 0.00000 -0.01042 -0.01056 -2.67428 D38 1.59971 -0.00079 0.00000 -0.00677 -0.00672 1.59300 D39 -0.47172 -0.00175 0.00000 0.02815 0.02823 -0.44349 D40 1.53438 -0.00037 0.00000 0.02913 0.02891 1.56330 D41 -0.48537 -0.00002 0.00000 0.03278 0.03276 -0.45261 D42 -2.55680 -0.00098 0.00000 0.06770 0.06770 -2.48909 D43 -0.53736 0.00030 0.00000 0.03732 0.03747 -0.49989 D44 -2.55711 0.00065 0.00000 0.04098 0.04132 -2.51579 D45 1.65464 -0.00032 0.00000 0.07590 0.07626 1.73090 D46 3.09769 -0.00070 0.00000 0.05405 0.05384 -3.13166 D47 -1.15686 -0.00138 0.00000 0.06193 0.06189 -1.09497 D48 0.96737 -0.00083 0.00000 0.03469 0.03450 1.00187 D49 -0.97967 -0.00114 0.00000 0.09405 0.09402 -0.88564 D50 1.04897 -0.00183 0.00000 0.10192 0.10207 1.15105 D51 -3.10999 -0.00128 0.00000 0.07469 0.07468 -3.03531 D52 1.03290 -0.00145 0.00000 0.09470 0.09458 1.12748 D53 3.06154 -0.00213 0.00000 0.10258 0.10263 -3.11901 D54 -1.09742 -0.00158 0.00000 0.07534 0.07524 -1.02218 D55 -0.37692 0.00003 0.00000 -0.09050 -0.09065 -0.46757 D56 1.91112 -0.00266 0.00000 -0.06861 -0.06873 1.84239 D57 -2.39402 -0.00382 0.00000 -0.06564 -0.06573 -2.45974 D58 -2.47770 -0.00016 0.00000 -0.09962 -0.09964 -2.57734 D59 -0.18965 -0.00285 0.00000 -0.07773 -0.07772 -0.26737 D60 1.78839 -0.00401 0.00000 -0.07476 -0.07472 1.71368 D61 1.76893 0.00052 0.00000 -0.10526 -0.10532 1.66361 D62 -2.22621 -0.00217 0.00000 -0.08337 -0.08340 -2.30961 D63 -0.24817 -0.00332 0.00000 -0.08040 -0.08039 -0.32856 D64 2.73948 0.00036 0.00000 0.00501 0.00479 2.74427 D65 -1.53209 0.00073 0.00000 0.01187 0.01166 -1.52043 D66 0.51461 0.00275 0.00000 -0.00703 -0.00717 0.50745 D67 -1.46032 0.00001 0.00000 0.00511 0.00490 -1.45542 D68 0.55129 0.00038 0.00000 0.01198 0.01177 0.56306 D69 2.59800 0.00241 0.00000 -0.00692 -0.00706 2.59094 D70 0.60500 -0.00085 0.00000 0.00593 0.00593 0.61093 D71 2.61661 -0.00049 0.00000 0.01279 0.01280 2.62942 D72 -1.61987 0.00154 0.00000 -0.00611 -0.00602 -1.62589 D73 1.09661 0.00145 0.00000 -0.09106 -0.09109 1.00552 D74 3.13030 0.00059 0.00000 -0.08074 -0.08069 3.04961 D75 -1.03417 0.00117 0.00000 -0.05402 -0.05391 -1.08808 D76 -1.13279 0.00242 0.00000 -0.11101 -0.11103 -1.24382 D77 0.90091 0.00157 0.00000 -0.10069 -0.10064 0.80027 D78 3.01962 0.00215 0.00000 -0.07397 -0.07385 2.94577 D79 -3.13976 0.00225 0.00000 -0.12188 -0.12208 3.02135 D80 -1.10606 0.00140 0.00000 -0.11155 -0.11168 -1.21775 D81 1.01265 0.00198 0.00000 -0.08484 -0.08490 0.92775 D82 0.48038 0.00049 0.00000 0.03850 0.03801 0.51839 D83 2.51566 0.00407 0.00000 0.03933 0.03929 2.55495 D84 -1.80794 0.00285 0.00000 0.05756 0.05735 -1.75059 D85 -1.67522 0.00017 0.00000 0.06500 0.06461 -1.61061 D86 0.36006 0.00375 0.00000 0.06583 0.06589 0.42595 D87 2.31965 0.00253 0.00000 0.08406 0.08395 2.40360 D88 2.56363 0.00076 0.00000 0.05905 0.05875 2.62238 D89 -1.68428 0.00434 0.00000 0.05989 0.06003 -1.62425 D90 0.27531 0.00312 0.00000 0.07811 0.07809 0.35340 Item Value Threshold Converged? Maximum Force 0.028656 0.000450 NO RMS Force 0.005249 0.000300 NO Maximum Displacement 0.342321 0.001800 NO RMS Displacement 0.092136 0.001200 NO Predicted change in Energy= 4.849149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655262 0.634472 0.689574 2 6 0 0.673723 0.556960 0.730988 3 6 0 -1.130992 -0.712538 1.165827 4 1 0 -1.046808 -1.052682 2.186699 5 6 0 0.982318 -0.824361 1.236926 6 1 0 0.839344 -1.140151 2.260150 7 6 0 -1.648865 1.583035 0.135132 8 1 0 -2.137813 2.127432 0.972505 9 1 0 -1.182023 2.344302 -0.510175 10 6 0 -2.731113 0.743684 -0.574762 11 1 0 -3.227164 1.297419 -1.384255 12 1 0 -3.508867 0.552915 0.201939 13 6 0 -2.260400 -0.639848 -1.069715 14 1 0 -3.122959 -1.121459 -1.561336 15 1 0 -1.465286 -0.529872 -1.832021 16 6 0 -1.686561 -1.531416 0.060064 17 1 0 -2.383917 -2.328495 0.342450 18 1 0 -0.779813 -2.089021 -0.384581 19 6 0 1.783514 1.370831 0.169550 20 1 0 2.311329 1.928027 0.968512 21 1 0 1.405232 2.120429 -0.546995 22 6 0 2.774354 0.368289 -0.464541 23 1 0 3.406799 0.828232 -1.235622 24 1 0 3.455438 0.065861 0.365853 25 6 0 2.116108 -0.928109 -0.980775 26 1 0 1.331264 -0.701569 -1.726450 27 1 0 2.897823 -1.514800 -1.491633 28 6 0 1.448917 -1.738927 0.161768 29 1 0 0.519956 -2.254264 -0.274622 30 1 0 2.082309 -2.573875 0.489755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331887 0.000000 3 C 1.505846 2.248934 0.000000 4 H 2.289363 2.769525 1.079336 0.000000 5 C 2.260411 1.503081 2.117460 2.252011 0.000000 6 H 2.801757 2.290405 2.294040 1.889607 1.080349 7 C 1.481359 2.608120 2.569081 3.393877 3.732644 8 H 2.122955 3.229466 3.019353 3.574589 4.303280 9 H 2.154157 2.859872 3.486525 4.339461 4.216297 10 C 2.433029 3.651405 2.776800 3.699930 4.419338 11 H 3.369710 4.498828 3.864813 4.798817 5.393726 12 H 2.896118 4.215918 2.860898 3.546682 4.810284 13 C 2.701010 3.644716 2.505692 3.499638 3.983699 14 H 3.773515 4.742007 3.401847 4.285195 4.977131 15 H 2.893143 3.510780 3.021955 4.074134 3.936486 16 C 2.480108 3.222172 1.483890 2.271794 3.001307 17 H 3.447886 4.222082 2.204334 2.610903 3.793948 18 H 2.930313 3.218459 2.102807 2.785097 2.708091 19 C 2.600053 1.486349 3.718512 4.237101 2.569060 20 H 3.248346 2.148953 4.342936 4.652493 3.068217 21 H 2.825385 2.147739 4.170358 4.853269 3.468864 22 C 3.628374 2.424363 4.367838 4.863076 2.743865 23 H 4.499362 3.377995 5.360269 5.923237 3.837013 24 H 4.162447 2.848235 4.720297 4.983657 2.769040 25 C 3.593357 2.686269 3.898465 4.477997 2.492878 26 H 3.401244 2.838178 3.798433 4.592521 2.986375 27 H 4.690570 3.765482 4.892552 5.413298 3.404541 28 C 3.215459 2.489184 2.952549 3.286324 1.486644 29 H 3.264293 2.989629 2.679075 3.155416 2.131474 30 H 4.222288 3.441575 3.774514 3.871049 2.197509 6 7 8 9 10 6 H 0.000000 7 C 4.257068 0.000000 8 H 4.604193 1.112040 0.000000 9 H 4.888971 1.101768 1.777332 0.000000 10 C 4.932923 1.542634 2.158889 2.228415 0.000000 11 H 5.979960 2.209330 2.725789 2.458166 1.099076 12 H 5.099965 2.127255 2.225459 3.021652 1.115597 13 C 4.576758 2.601315 3.441443 3.221977 1.542955 14 H 5.504902 3.516424 4.236290 4.108975 2.146073 15 H 4.735992 2.892709 3.921597 3.176223 2.192023 16 C 3.372486 3.115584 3.797809 3.949801 2.582668 17 H 3.934355 3.985392 4.506975 4.899649 3.224920 18 H 3.242935 3.809113 4.632961 4.453302 3.444990 19 C 3.401043 3.439105 4.073572 3.194383 4.618352 20 H 3.639888 4.061611 4.453611 3.816190 5.404682 21 H 4.339548 3.175153 3.855140 2.597183 4.359535 22 C 3.666551 4.626022 5.411938 4.422627 5.519351 23 H 4.763065 5.292300 6.107903 4.886924 6.173966 24 H 3.447720 5.330006 5.991875 5.240683 6.294253 25 C 3.489798 4.661128 5.589945 4.669883 5.143471 26 H 4.040708 4.191190 5.227055 4.131980 4.462964 27 H 4.295763 5.737187 6.685467 5.700971 6.134030 28 C 2.265684 4.542290 5.335792 4.903684 4.917163 29 H 2.787173 4.426799 5.274309 4.909076 4.432519 30 H 2.595155 5.597081 6.335991 5.987002 5.942090 11 12 13 14 15 11 H 0.000000 12 H 1.774726 0.000000 13 C 2.187824 2.144401 0.000000 14 H 2.427589 2.462029 1.103471 0.000000 15 H 2.577538 3.079877 1.106983 1.780765 0.000000 16 C 3.530131 2.772249 1.549382 2.204596 2.152217 17 H 4.103636 3.096414 2.204766 2.372240 2.967702 18 H 4.296143 3.843379 2.182120 2.794863 2.235151 19 C 5.246579 5.355309 4.683145 5.768964 4.263057 20 H 6.050462 6.029366 5.625750 6.725398 5.305382 21 H 4.778853 5.212137 4.618357 5.660674 4.112816 22 C 6.142261 6.321166 5.170234 6.180664 4.544363 23 H 6.652195 7.068863 5.856614 6.822399 5.092873 24 H 7.016893 6.983240 5.935460 6.956946 5.422091 25 C 5.802269 5.935704 4.386893 5.274681 3.702647 26 H 4.989220 5.359037 3.651734 4.477016 2.803804 27 H 6.740591 6.941851 5.248887 6.034019 4.485829 28 C 5.785786 5.462031 4.059995 4.924673 3.732236 29 H 5.280781 4.933435 3.311931 4.026128 3.056175 30 H 6.832960 6.412558 5.003152 5.780251 4.706806 16 17 18 19 20 16 C 0.000000 17 H 1.096076 0.000000 18 H 1.153613 1.777377 0.000000 19 C 4.525090 5.575158 4.341461 0.000000 20 H 5.364341 6.368302 5.246208 1.107880 0.000000 21 H 4.823243 5.911149 4.745552 1.103826 1.776174 22 C 4.876869 5.876362 4.321674 1.545615 2.168137 23 H 5.760995 6.781418 5.173235 2.214493 2.695888 24 H 5.393047 6.311224 4.810823 2.129979 2.267123 25 C 3.988435 4.895123 3.176401 2.592102 3.463430 26 H 3.603824 4.553000 2.860469 2.845028 3.890774 27 H 4.839898 5.650021 3.883337 3.511136 4.271925 28 C 3.143983 3.882120 2.321272 3.127716 3.852421 29 H 2.345898 2.969640 1.314837 3.864607 4.716563 30 H 3.933921 4.475386 3.031715 3.968944 4.533077 21 22 23 24 25 21 H 0.000000 22 C 2.225149 0.000000 23 H 2.479970 1.098226 0.000000 24 H 3.042678 1.115748 1.774345 0.000000 25 C 3.160236 1.542865 2.194440 2.143639 0.000000 26 H 3.059453 2.195340 2.624700 3.078766 1.106043 27 H 4.041665 2.148531 2.411306 2.501935 1.102842 28 C 3.924141 2.566983 3.517998 2.706480 1.551765 29 H 4.471671 3.463548 4.331186 3.796083 2.192041 30 H 4.854871 3.169532 4.038011 2.978094 2.207294 26 27 28 29 30 26 H 0.000000 27 H 1.780615 0.000000 28 C 2.157620 2.209818 0.000000 29 H 2.275278 2.771674 1.148468 0.000000 30 H 2.996860 2.390105 1.098134 1.768438 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 -0.660232 0.719154 0.646493 2 6 0 0.671561 0.732668 0.654826 3 6 0 -1.031026 -0.649768 1.152591 4 1 0 -0.898647 -0.968102 2.175384 5 6 0 1.086098 -0.616793 1.170931 6 1 0 0.990315 -0.926217 2.201580 7 6 0 -1.729636 1.589676 0.105207 8 1 0 -2.233770 2.112091 0.947563 9 1 0 -1.331907 2.371140 -0.561889 10 6 0 -2.769279 0.668266 -0.565513 11 1 0 -3.321797 1.174877 -1.369278 12 1 0 -3.512787 0.436779 0.233341 13 6 0 -2.217614 -0.687369 -1.054010 14 1 0 -3.057171 -1.233725 -1.516921 15 1 0 -1.450923 -0.535086 -1.837851 16 6 0 -1.556551 -1.520923 0.072386 17 1 0 -2.190702 -2.359190 0.383100 18 1 0 -0.625121 -2.022275 -0.387948 19 6 0 1.709024 1.611511 0.054375 20 1 0 2.217150 2.215143 0.832085 21 1 0 1.262893 2.322896 -0.662096 22 6 0 2.750010 0.669172 -0.591591 23 1 0 3.330362 1.159402 -1.384666 24 1 0 3.470439 0.426134 0.224992 25 6 0 2.169222 -0.676498 -1.073555 26 1 0 1.352576 -0.514941 -1.801787 27 1 0 2.976299 -1.216345 -1.596482 28 6 0 1.587332 -1.513556 0.096365 29 1 0 0.685212 -2.097238 -0.309188 30 1 0 2.284130 -2.298579 0.419027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6017689 0.7571534 0.6556230 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 422.1734097868 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.002550 -0.001909 0.014614 Ang= -1.71 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) = 0.950408807103E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0022 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 -0.015411739 -0.000924157 0.010347461 2 6 0.018290430 0.002094025 0.007662113 3 6 0.063557795 -0.010663509 -0.006570768 4 1 -0.022394230 0.007282216 0.000939969 5 6 -0.069560740 -0.009036308 -0.012938371 6 1 0.021633516 0.005741946 0.000671968 7 6 -0.000066952 -0.001853071 0.001668483 8 1 0.001643553 0.003264610 -0.000861811 9 1 -0.000697082 -0.001326474 -0.002221310 10 6 -0.005664480 -0.004433163 0.006381536 11 1 0.002801789 0.001369551 -0.001175932 12 1 -0.003010135 0.000359621 -0.003185857 13 6 0.000796730 0.002730510 0.000511343 14 1 0.001492038 -0.003360969 -0.000085343 15 1 -0.002104364 0.002928541 -0.001424316 16 6 0.001069316 0.003304114 -0.004413481 17 1 -0.002171767 0.002554330 0.004853883 18 1 -0.008799712 -0.002405667 -0.000651403 19 6 -0.001227455 -0.002983319 -0.000775558 20 1 -0.001536065 0.002124801 0.000024228 21 1 0.001240184 -0.001026060 -0.001389882 22 6 0.003822193 -0.003657674 0.007365578 23 1 -0.002852138 0.001777701 -0.001540709 24 1 0.003681165 0.000269519 -0.003030372 25 6 0.000398086 0.001412724 0.001024680 26 1 0.002280244 0.002577361 -0.001497276 27 1 -0.002028896 -0.003295646 -0.000046694 28 6 0.005404069 0.003839172 -0.003458572 29 1 0.007254637 -0.001134837 -0.000155707 30 1 0.002160012 0.002470110 0.003972120 ------------------------------------------------------------------- Cartesian Forces: Max 0.069560740 RMS 0.011416973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026451088 RMS 0.004796066 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05366 0.00153 0.00216 0.00287 0.00330 Eigenvalues --- 0.01032 0.01341 0.01607 0.02012 0.02298 Eigenvalues --- 0.02739 0.02898 0.03059 0.03079 0.03159 Eigenvalues --- 0.03167 0.03287 0.03373 0.03450 0.03601 Eigenvalues --- 0.03610 0.04194 0.04315 0.04451 0.04707 Eigenvalues --- 0.05432 0.05943 0.06581 0.06666 0.06842 Eigenvalues --- 0.06866 0.06975 0.07160 0.07329 0.07356 Eigenvalues --- 0.07538 0.07620 0.07674 0.07909 0.08963 Eigenvalues --- 0.09286 0.09559 0.09626 0.10162 0.12610 Eigenvalues --- 0.13051 0.14820 0.15514 0.15984 0.17220 Eigenvalues --- 0.17884 0.23531 0.24044 0.24626 0.24716 Eigenvalues --- 0.25044 0.25312 0.25380 0.25405 0.25419 Eigenvalues --- 0.25447 0.25453 0.25478 0.25649 0.26260 Eigenvalues --- 0.26363 0.27200 0.27450 0.27572 0.30399 Eigenvalues --- 0.31536 0.31689 0.32801 0.34724 0.34787 Eigenvalues --- 0.35043 0.35257 0.39637 0.41446 0.41976 Eigenvalues --- 0.48984 0.50135 0.67864 1.40195 Eigenvectors required to have negative eigenvalues: D5 D17 D35 D34 D36 1 0.25554 -0.23873 0.23384 0.22520 0.22357 D15 D26 D7 D27 D16 1 -0.21694 0.20453 0.20425 0.19817 0.16904 RFO step: Lambda0=2.459838062D-02 Lambda=-1.70394893D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11124643 RMS(Int)= 0.00499186 Iteration 2 RMS(Cart)= 0.00678106 RMS(Int)= 0.00075720 Iteration 3 RMS(Cart)= 0.00001888 RMS(Int)= 0.00075705 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00075705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51690 -0.01121 0.00000 0.01152 0.01152 2.52842 R2 2.84564 -0.01027 0.00000 -0.01970 -0.01895 2.82669 R3 2.79936 0.00048 0.00000 0.00923 0.00943 2.80880 R4 2.84041 -0.00986 0.00000 -0.00239 -0.00183 2.83858 R5 2.80879 -0.00039 0.00000 -0.00026 -0.00010 2.80869 R6 2.03965 -0.00315 0.00000 0.00230 0.00230 2.04195 R7 2.80415 0.00269 0.00000 -0.00730 -0.00799 2.79615 R8 2.04156 -0.00390 0.00000 0.00060 0.00060 2.04216 R9 2.80935 0.00259 0.00000 -0.01212 -0.01201 2.79734 R10 2.10145 0.00023 0.00000 -0.00454 -0.00454 2.09691 R11 2.08204 0.00009 0.00000 0.00552 0.00552 2.08755 R12 2.91516 0.00127 0.00000 0.00144 0.00144 2.91660 R13 2.07695 0.00029 0.00000 0.00390 0.00390 2.08086 R14 2.10817 -0.00018 0.00000 -0.00253 -0.00253 2.10564 R15 2.91576 0.00019 0.00000 0.00275 0.00320 2.91896 R16 2.08526 0.00034 0.00000 0.00067 0.00067 2.08593 R17 2.09189 -0.00024 0.00000 -0.00274 -0.00274 2.08916 R18 2.92791 0.00098 0.00000 0.00541 0.00470 2.93261 R19 2.07128 0.00077 0.00000 0.00082 0.00082 2.07210 R20 2.18001 -0.00550 0.00000 0.00699 0.00699 2.18700 R21 2.09359 0.00035 0.00000 -0.00160 -0.00160 2.09199 R22 2.08593 -0.00022 0.00000 0.00540 0.00540 2.09133 R23 2.92079 -0.00003 0.00000 -0.00245 -0.00278 2.91801 R24 2.07535 0.00018 0.00000 0.00524 0.00524 2.08058 R25 2.10846 -0.00008 0.00000 -0.00279 -0.00279 2.10567 R26 2.91559 0.00004 0.00000 0.00709 0.00693 2.92253 R27 2.09012 -0.00008 0.00000 -0.00419 -0.00419 2.08593 R28 2.08407 0.00034 0.00000 0.00351 0.00351 2.08758 R29 2.93241 0.00000 0.00000 -0.00089 -0.00120 2.93121 R30 2.17029 -0.00530 0.00000 0.00608 0.00608 2.17637 R31 2.07517 0.00055 0.00000 0.00470 0.00470 2.07988 A1 1.82693 -0.02327 0.00000 0.03565 0.03537 1.86230 A2 2.37198 0.01506 0.00000 0.00335 0.00282 2.37480 A3 2.07061 0.00833 0.00000 -0.03005 -0.03073 2.03989 A4 1.84295 -0.02645 0.00000 0.01499 0.01436 1.85731 A5 2.34818 0.01796 0.00000 -0.01542 -0.01606 2.33212 A6 2.06810 0.00854 0.00000 -0.00884 -0.00854 2.05956 A7 2.16084 0.00284 0.00000 -0.00485 -0.00433 2.15651 A8 1.95653 0.00010 0.00000 0.00429 0.00103 1.95757 A9 2.16531 -0.00248 0.00000 -0.00143 -0.00068 2.16463 A10 2.16549 0.00157 0.00000 -0.00336 -0.00606 2.15943 A11 1.96748 -0.00017 0.00000 0.01271 0.01052 1.97800 A12 2.14920 -0.00069 0.00000 -0.01481 -0.01723 2.13197 A13 1.90345 0.00035 0.00000 0.01198 0.01195 1.91540 A14 1.95784 0.00170 0.00000 -0.01507 -0.01438 1.94346 A15 1.86962 -0.00209 0.00000 0.01690 0.01511 1.88472 A16 1.86407 -0.00079 0.00000 0.00122 0.00115 1.86522 A17 1.88013 0.00056 0.00000 0.01348 0.01379 1.89392 A18 1.98634 0.00030 0.00000 -0.02619 -0.02585 1.96048 A19 1.96215 0.00045 0.00000 -0.02043 -0.01959 1.94257 A20 1.83564 0.00027 0.00000 0.01571 0.01516 1.85080 A21 2.00587 -0.00040 0.00000 0.01295 0.01220 2.01807 A22 1.85905 -0.00040 0.00000 -0.00059 -0.00056 1.85849 A23 1.93177 -0.00100 0.00000 -0.00791 -0.00785 1.92392 A24 1.85739 0.00122 0.00000 0.00218 0.00223 1.85962 A25 1.87109 -0.00076 0.00000 -0.00038 -0.00010 1.87099 A26 1.92937 0.00001 0.00000 -0.00054 0.00090 1.93027 A27 1.97693 0.00142 0.00000 0.00017 -0.00281 1.97412 A28 1.87341 -0.00022 0.00000 -0.00157 -0.00197 1.87144 A29 1.94252 -0.00032 0.00000 -0.00923 -0.00775 1.93478 A30 1.86846 -0.00019 0.00000 0.01130 0.01157 1.88003 A31 1.94387 0.00046 0.00000 0.00473 0.00040 1.94428 A32 2.03480 -0.00218 0.00000 0.00088 0.00302 2.03782 A33 1.83348 0.00271 0.00000 -0.00578 -0.00530 1.82818 A34 1.95054 0.00016 0.00000 -0.00129 -0.00023 1.95031 A35 1.86314 -0.00032 0.00000 0.00684 0.00831 1.87145 A36 1.82129 -0.00056 0.00000 -0.00583 -0.00638 1.81491 A37 1.93768 -0.00090 0.00000 0.01286 0.01254 1.95022 A38 1.94032 0.00166 0.00000 -0.00936 -0.00915 1.93116 A39 1.85298 -0.00076 0.00000 0.01434 0.01357 1.86654 A40 1.86489 -0.00042 0.00000 -0.00671 -0.00659 1.85829 A41 1.89301 -0.00008 0.00000 0.01963 0.01961 1.91262 A42 1.97563 0.00045 0.00000 -0.02949 -0.02943 1.94620 A43 1.96662 0.00062 0.00000 -0.02491 -0.02441 1.94221 A44 1.83569 0.00020 0.00000 0.02144 0.02123 1.85693 A45 1.99192 -0.00080 0.00000 0.01853 0.01758 2.00949 A46 1.85932 -0.00052 0.00000 -0.00408 -0.00400 1.85532 A47 1.94193 -0.00086 0.00000 -0.01273 -0.01249 1.92944 A48 1.85636 0.00151 0.00000 0.00438 0.00411 1.86047 A49 1.93501 -0.00019 0.00000 0.00657 0.00683 1.94184 A50 1.87505 -0.00033 0.00000 -0.01143 -0.01132 1.86373 A51 1.95640 0.00133 0.00000 0.00629 0.00498 1.96139 A52 1.87511 -0.00022 0.00000 -0.00156 -0.00158 1.87353 A53 1.87373 -0.00043 0.00000 0.01899 0.01907 1.89280 A54 1.94750 -0.00021 0.00000 -0.01921 -0.01874 1.92876 A55 1.92409 0.00167 0.00000 0.01197 0.01107 1.93516 A56 1.87232 0.00117 0.00000 -0.00023 -0.00061 1.87171 A57 2.01836 -0.00179 0.00000 0.00165 0.00211 2.02047 A58 1.87808 -0.00091 0.00000 0.02879 0.02913 1.90720 A59 1.94895 -0.00041 0.00000 -0.01631 -0.01620 1.93275 A60 1.81199 0.00026 0.00000 -0.02472 -0.02466 1.78733 D1 -0.00607 0.00280 0.00000 0.01920 0.01961 0.01354 D2 2.88806 0.00235 0.00000 -0.02788 -0.02748 2.86059 D3 -2.95896 0.00242 0.00000 -0.03970 -0.04009 -2.99905 D4 -0.06482 0.00197 0.00000 -0.08678 -0.08718 -0.15201 D5 1.23281 0.00620 0.00000 -0.07595 -0.07667 1.15614 D6 -1.87600 -0.00887 0.00000 -0.01056 -0.01149 -1.88749 D7 -2.05807 0.00815 0.00000 -0.02657 -0.02762 -2.08568 D8 1.11632 -0.00692 0.00000 0.03881 0.03756 1.15387 D9 -1.89462 0.00150 0.00000 0.17496 0.17430 -1.72032 D10 0.16672 0.00178 0.00000 0.17503 0.17457 0.34130 D11 2.35834 0.00180 0.00000 0.14384 0.14305 2.50139 D12 1.45523 0.00333 0.00000 0.10434 0.10462 1.55985 D13 -2.76661 0.00361 0.00000 0.10442 0.10489 -2.66172 D14 -0.57499 0.00363 0.00000 0.07322 0.07337 -0.50163 D15 -1.27025 -0.00447 0.00000 0.09616 0.09644 -1.17381 D16 1.82410 0.01207 0.00000 -0.03083 -0.03100 1.79310 D17 2.07132 -0.00675 0.00000 0.13604 0.13680 2.20812 D18 -1.11752 0.00979 0.00000 0.00904 0.00937 -1.10815 D19 1.90293 -0.00039 0.00000 -0.04779 -0.04791 1.85501 D20 -0.17063 -0.00035 0.00000 -0.04167 -0.04178 -0.21242 D21 -2.32625 -0.00141 0.00000 -0.00914 -0.00898 -2.33523 D22 -1.51044 -0.00424 0.00000 -0.09722 -0.09702 -1.60746 D23 2.69918 -0.00420 0.00000 -0.09110 -0.09089 2.60829 D24 0.54356 -0.00526 0.00000 -0.05856 -0.05808 0.48548 D25 -0.47951 0.00605 0.00000 -0.16334 -0.16407 -0.64358 D26 -2.74612 0.00739 0.00000 -0.16691 -0.16693 -2.91305 D27 1.53105 0.00740 0.00000 -0.15625 -0.15706 1.37400 D28 2.69497 -0.00919 0.00000 -0.09768 -0.09845 2.59652 D29 0.42836 -0.00785 0.00000 -0.10125 -0.10132 0.32704 D30 -1.57765 -0.00784 0.00000 -0.09059 -0.09145 -1.66910 D31 0.46519 -0.00733 0.00000 0.07940 0.07959 0.54477 D32 -1.57495 -0.00780 0.00000 0.03877 0.03882 -1.53613 D33 2.69651 -0.00790 0.00000 0.06881 0.06870 2.76520 D34 -2.72314 0.00911 0.00000 -0.04588 -0.04524 -2.76839 D35 1.51990 0.00863 0.00000 -0.08651 -0.08601 1.43389 D36 -0.49182 0.00853 0.00000 -0.05647 -0.05614 -0.54796 D37 -2.67428 -0.00076 0.00000 -0.03993 -0.04010 -2.71439 D38 1.59300 -0.00066 0.00000 -0.03829 -0.03840 1.55460 D39 -0.44349 -0.00213 0.00000 -0.05823 -0.05820 -0.50169 D40 1.56330 -0.00037 0.00000 -0.06956 -0.06970 1.49360 D41 -0.45261 -0.00027 0.00000 -0.06792 -0.06799 -0.52060 D42 -2.48909 -0.00173 0.00000 -0.08786 -0.08779 -2.57689 D43 -0.49989 0.00006 0.00000 -0.06444 -0.06473 -0.56462 D44 -2.51579 0.00016 0.00000 -0.06280 -0.06302 -2.57882 D45 1.73090 -0.00130 0.00000 -0.08274 -0.08283 1.64808 D46 -3.13166 -0.00177 0.00000 -0.07120 -0.07220 3.07933 D47 -1.09497 -0.00246 0.00000 -0.07358 -0.07413 -1.16910 D48 1.00187 -0.00173 0.00000 -0.05933 -0.06052 0.94134 D49 -0.88564 -0.00238 0.00000 -0.09574 -0.09615 -0.98179 D50 1.15105 -0.00308 0.00000 -0.09812 -0.09808 1.05297 D51 -3.03531 -0.00235 0.00000 -0.08387 -0.08447 -3.11978 D52 1.12748 -0.00269 0.00000 -0.09921 -0.09953 1.02795 D53 -3.11901 -0.00338 0.00000 -0.10159 -0.10146 3.06271 D54 -1.02218 -0.00265 0.00000 -0.08734 -0.08785 -1.11003 D55 -0.46757 -0.00127 0.00000 0.16012 0.15912 -0.30845 D56 1.84239 -0.00376 0.00000 0.16443 0.16350 2.00590 D57 -2.45974 -0.00453 0.00000 0.16073 0.16052 -2.29923 D58 -2.57734 -0.00105 0.00000 0.16726 0.16685 -2.41049 D59 -0.26737 -0.00354 0.00000 0.17158 0.17123 -0.09614 D60 1.71368 -0.00431 0.00000 0.16788 0.16824 1.88192 D61 1.66361 -0.00050 0.00000 0.16745 0.16661 1.83023 D62 -2.30961 -0.00299 0.00000 0.17177 0.17099 -2.13861 D63 -0.32856 -0.00376 0.00000 0.16807 0.16801 -0.16055 D64 2.74427 0.00126 0.00000 0.00058 0.00049 2.74476 D65 -1.52043 0.00107 0.00000 -0.00405 -0.00426 -1.52469 D66 0.50745 0.00262 0.00000 0.02450 0.02447 0.53191 D67 -1.45542 -0.00026 0.00000 0.03375 0.03391 -1.42151 D68 0.56306 -0.00045 0.00000 0.02912 0.02916 0.59222 D69 2.59094 0.00110 0.00000 0.05768 0.05788 2.64882 D70 0.61093 -0.00057 0.00000 0.02046 0.02052 0.63146 D71 2.62942 -0.00076 0.00000 0.01583 0.01577 2.64519 D72 -1.62589 0.00079 0.00000 0.04438 0.04450 -1.58139 D73 1.00552 0.00242 0.00000 0.09286 0.09295 1.09847 D74 3.04961 0.00186 0.00000 0.08785 0.08809 3.13770 D75 -1.08808 0.00221 0.00000 0.05993 0.06019 -1.02789 D76 -1.24382 0.00302 0.00000 0.12294 0.12296 -1.12085 D77 0.80027 0.00245 0.00000 0.11793 0.11810 0.91837 D78 2.94577 0.00280 0.00000 0.09001 0.09020 3.03596 D79 3.02135 0.00321 0.00000 0.13181 0.13174 -3.13010 D80 -1.21775 0.00264 0.00000 0.12680 0.12688 -1.09087 D81 0.92775 0.00300 0.00000 0.09888 0.09898 1.02672 D82 0.51839 0.00151 0.00000 -0.10327 -0.10316 0.41523 D83 2.55495 0.00329 0.00000 -0.08059 -0.08027 2.47467 D84 -1.75059 0.00287 0.00000 -0.10213 -0.10188 -1.85247 D85 -1.61061 0.00122 0.00000 -0.12816 -0.12819 -1.73880 D86 0.42595 0.00299 0.00000 -0.10549 -0.10531 0.32064 D87 2.40360 0.00258 0.00000 -0.12702 -0.12692 2.27668 D88 2.62238 0.00187 0.00000 -0.12712 -0.12719 2.49519 D89 -1.62425 0.00364 0.00000 -0.10444 -0.10430 -1.72855 D90 0.35340 0.00323 0.00000 -0.12598 -0.12591 0.22749 Item Value Threshold Converged? Maximum Force 0.026451 0.000450 NO RMS Force 0.004796 0.000300 NO Maximum Displacement 0.579963 0.001800 NO RMS Displacement 0.110105 0.001200 NO Predicted change in Energy= 2.599576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645913 0.609096 0.650442 2 6 0 0.688046 0.546356 0.732981 3 6 0 -1.167880 -0.714764 1.111335 4 1 0 -1.071240 -1.074675 2.125593 5 6 0 1.018204 -0.831797 1.231002 6 1 0 0.775928 -1.185323 2.223050 7 6 0 -1.640864 1.573147 0.112002 8 1 0 -2.041536 2.198187 0.936675 9 1 0 -1.179125 2.262414 -0.617408 10 6 0 -2.804523 0.765015 -0.500285 11 1 0 -3.334929 1.347640 -1.269524 12 1 0 -3.531927 0.597528 0.327003 13 6 0 -2.432984 -0.630391 -1.048684 14 1 0 -3.368508 -1.106797 -1.389664 15 1 0 -1.772189 -0.538503 -1.930225 16 6 0 -1.707590 -1.521427 -0.005538 17 1 0 -2.305536 -2.400136 0.264022 18 1 0 -0.774311 -1.966842 -0.525117 19 6 0 1.790211 1.365628 0.164563 20 1 0 2.265696 2.003749 0.934133 21 1 0 1.405646 2.049288 -0.616123 22 6 0 2.833126 0.381534 -0.408391 23 1 0 3.455990 0.862822 -1.178196 24 1 0 3.517874 0.124338 0.432189 25 6 0 2.256946 -0.954219 -0.933317 26 1 0 1.571460 -0.788238 -1.782429 27 1 0 3.111541 -1.544009 -1.310375 28 6 0 1.495875 -1.741446 0.165342 29 1 0 0.567581 -2.240733 -0.298729 30 1 0 2.085518 -2.606942 0.503882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337982 0.000000 3 C 1.495820 2.275530 0.000000 4 H 2.278608 2.768067 1.080552 0.000000 5 C 2.276512 1.502110 2.192482 2.285839 0.000000 6 H 2.777529 2.286206 2.288170 1.853043 1.080665 7 C 1.486351 2.619874 2.541047 3.374904 3.755870 8 H 2.134222 3.196976 3.046156 3.614778 4.316183 9 H 2.150632 2.873105 3.442713 4.321094 4.221257 10 C 2.451138 3.710363 2.732337 3.644717 4.490034 11 H 3.385635 4.564692 3.823364 4.745389 5.472874 12 H 2.904104 4.239765 2.815317 3.476517 4.854264 13 C 2.759887 3.781520 2.504654 3.482495 4.141042 14 H 3.810360 4.867665 3.354318 4.199464 5.117299 15 H 3.040612 3.784487 3.106018 4.150719 4.226780 16 C 2.469127 3.249647 1.479661 2.268534 3.071575 17 H 3.458199 4.226496 2.202880 2.597264 3.800261 18 H 2.834410 3.168196 2.097754 2.812542 2.754159 19 C 2.596752 1.486296 3.738277 4.241299 2.561633 20 H 3.240834 2.157183 4.383054 4.693763 3.112023 21 H 2.808423 2.143324 4.152967 4.838503 3.444217 22 C 3.643710 2.435419 4.418086 4.877058 2.730151 23 H 4.498211 3.378500 5.395452 5.929985 3.823449 24 H 4.197589 2.876891 4.808495 5.036389 2.792964 25 C 3.657710 2.736736 3.995920 4.521975 2.496747 26 H 3.576052 2.981418 3.985380 4.726367 3.064108 27 H 4.753854 3.797138 4.986559 5.433397 3.368665 28 C 3.216772 2.491754 3.007418 3.298067 1.480291 29 H 3.239602 2.974358 2.707155 3.150042 2.127966 30 H 4.221977 3.456689 3.812339 3.865606 2.195223 6 7 8 9 10 6 H 0.000000 7 C 4.231615 0.000000 8 H 4.587047 1.109639 0.000000 9 H 4.876199 1.104686 1.778498 0.000000 10 C 4.903060 1.543396 2.168175 2.213106 0.000000 11 H 5.959288 2.197572 2.695109 2.430959 1.101141 12 H 5.033008 2.138732 2.270478 3.033057 1.114259 13 C 4.616201 2.613469 3.477892 3.182213 1.544649 14 H 5.498565 3.524465 4.253895 4.091621 2.147733 15 H 4.915381 2.940578 3.972548 3.149658 2.193080 16 C 3.353718 3.097524 3.851598 3.869252 2.583767 17 H 3.848244 4.031361 4.654754 4.876996 3.294136 18 H 3.250606 3.699778 4.592403 4.249588 3.403736 19 C 3.431252 3.437748 3.996449 3.198853 4.681275 20 H 3.748452 4.015287 4.311619 3.786948 5.412868 21 H 4.349730 3.168296 3.783704 2.593542 4.403214 22 C 3.689388 4.659114 5.373245 4.436164 5.651423 23 H 4.790209 5.305384 6.039758 4.874180 6.297869 24 H 3.527132 5.367882 5.955032 5.266386 6.422825 25 C 3.494206 4.761638 5.649025 4.717320 5.362998 26 H 4.102976 4.414072 5.419041 4.269597 4.817231 27 H 4.250745 5.858769 6.753330 5.777445 6.402160 28 C 2.249835 4.563826 5.350602 4.878444 5.021835 29 H 2.741655 4.426241 5.295066 4.840544 4.521751 30 H 2.586806 5.613612 6.348948 5.968736 6.024196 11 12 13 14 15 11 H 0.000000 12 H 1.774929 0.000000 13 C 2.185150 2.146619 0.000000 14 H 2.457605 2.424536 1.103827 0.000000 15 H 2.536970 3.079338 1.105535 1.778594 0.000000 16 C 3.532342 2.815805 1.551869 2.201448 2.162114 17 H 4.178186 3.239444 2.207134 2.353149 2.926578 18 H 4.254021 3.860900 2.193495 2.866526 2.238357 19 C 5.322029 5.379732 4.826120 5.927975 4.550225 20 H 6.054221 5.996540 5.740022 6.842498 5.565259 21 H 4.836558 5.232277 4.701369 5.775100 4.303738 22 C 6.302366 6.411034 5.400545 6.452773 4.936737 23 H 6.808816 7.153110 6.076715 7.106186 5.464715 24 H 7.166116 7.066447 6.178618 7.228907 5.831392 25 C 6.056456 6.124327 4.702512 5.645996 4.171400 26 H 5.375658 5.693383 4.074171 4.965785 3.356218 27 H 7.065429 7.169579 5.625384 6.495265 5.024548 28 C 5.910834 5.547587 4.259605 5.146168 4.064323 29 H 5.389661 5.025260 3.486979 4.238955 3.321730 30 H 6.940096 6.469591 5.170501 5.965094 5.008515 16 17 18 19 20 16 C 0.000000 17 H 1.096509 0.000000 18 H 1.157310 1.776269 0.000000 19 C 4.538571 5.564712 4.261196 0.000000 20 H 5.394149 6.382744 5.209285 1.107034 0.000000 21 H 4.776511 5.860452 4.570536 1.106685 1.773430 22 C 4.939802 5.881809 4.306054 1.544146 2.180810 23 H 5.807092 6.776582 5.131175 2.197870 2.679636 24 H 5.495964 6.349280 4.869530 2.144119 2.313458 25 C 4.110966 4.933613 3.221887 2.608615 3.498146 26 H 3.800931 4.670896 2.910770 2.911661 3.956876 27 H 4.992708 5.705822 3.986887 3.519565 4.282506 28 C 3.215555 3.859318 2.383544 3.120984 3.900019 29 H 2.404114 2.932046 1.388144 3.836053 4.734890 30 H 3.978130 4.402460 3.105993 3.997956 4.634227 21 22 23 24 25 21 H 0.000000 22 C 2.205052 0.000000 23 H 2.434654 1.100998 0.000000 24 H 3.043994 1.114273 1.772718 0.000000 25 C 3.137894 1.546534 2.190732 2.148914 0.000000 26 H 3.072348 2.201851 2.577314 3.086399 1.103827 27 H 4.037803 2.144483 2.434943 2.446429 1.104698 28 C 3.871498 2.573802 3.525529 2.764206 1.551131 29 H 4.382622 3.467132 4.329945 3.851238 2.216253 30 H 4.837057 3.212810 4.092290 3.084911 2.196912 26 27 28 29 30 26 H 0.000000 27 H 1.779291 0.000000 28 C 2.169823 2.197066 0.000000 29 H 2.306270 2.824993 1.151686 0.000000 30 H 2.966338 2.339675 1.100623 1.755684 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 -0.648466 0.699549 0.605455 2 6 0 0.688519 0.730068 0.647122 3 6 0 -1.063636 -0.646463 1.108808 4 1 0 -0.911891 -0.976511 2.126469 5 6 0 1.127919 -0.610970 1.161786 6 1 0 0.940601 -0.958331 2.167813 7 6 0 -1.723381 1.581176 0.079594 8 1 0 -2.141274 2.195328 0.903901 9 1 0 -1.332512 2.284206 -0.677573 10 6 0 -2.846335 0.682036 -0.479507 11 1 0 -3.438624 1.209933 -1.243071 12 1 0 -3.535210 0.483411 0.373472 13 6 0 -2.395967 -0.696404 -1.011497 14 1 0 -3.306184 -1.243097 -1.313269 15 1 0 -1.769923 -0.578934 -1.915088 16 6 0 -1.579699 -1.512545 0.025767 17 1 0 -2.107138 -2.423966 0.331465 18 1 0 -0.633941 -1.904379 -0.514024 19 6 0 1.713858 1.610132 0.028056 20 1 0 2.167069 2.296073 0.769412 21 1 0 1.259671 2.248531 -0.753553 22 6 0 2.804543 0.687341 -0.557819 23 1 0 3.369229 1.193066 -1.356298 24 1 0 3.530404 0.496162 0.265700 25 6 0 2.306473 -0.695934 -1.037654 26 1 0 1.585920 -0.595972 -1.867862 27 1 0 3.188032 -1.234017 -1.429670 28 6 0 1.635000 -1.509029 0.099892 29 1 0 0.729868 -2.080757 -0.324660 30 1 0 2.292937 -2.324489 0.436811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369577 0.7253859 0.6262644 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 419.6844371066 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001708 -0.001842 -0.000153 Ang= 0.29 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) = 0.104302913264 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011502482 0.004470924 0.011081131 2 6 0.010026718 -0.001304354 0.004070402 3 6 0.061450208 -0.015759299 -0.003315047 4 1 -0.021180130 0.007478435 0.000365951 5 6 -0.069118498 -0.008748349 -0.013833503 6 1 0.022114906 0.006483688 0.003547736 7 6 0.003300574 -0.002529620 -0.002499439 8 1 0.001349301 0.001979019 -0.000603755 9 1 -0.000773513 -0.000746291 -0.000828934 10 6 -0.004780898 -0.003350692 0.004815287 11 1 0.001967273 0.000646287 -0.000980277 12 1 -0.002170245 0.000644958 -0.002049564 13 6 0.002346316 0.002787922 0.002790397 14 1 0.001287264 -0.002854131 -0.000410940 15 1 -0.001631645 0.002482248 -0.000612642 16 6 0.003312172 0.003378428 -0.006856323 17 1 -0.002368819 0.002455214 0.004913164 18 1 -0.006915823 -0.001789775 0.000794421 19 6 -0.002257036 -0.002419144 -0.002382417 20 1 -0.000975825 0.000378108 0.000133506 21 1 0.000584811 -0.000290859 -0.000193777 22 6 0.004340719 -0.003388601 0.004723773 23 1 -0.002085016 0.000679851 -0.001249570 24 1 0.001973884 0.000500072 -0.001901474 25 6 0.000357865 0.002343792 0.003177273 26 1 0.001360277 0.002714668 -0.000348716 27 1 -0.002024942 -0.002717462 -0.001086948 28 6 0.004301175 0.000934270 -0.004810405 29 1 0.005784195 0.002854409 -0.001318570 30 1 0.001927213 0.002686282 0.004869261 ------------------------------------------------------------------- Cartesian Forces: Max 0.069118498 RMS 0.011088821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033871148 RMS 0.005714178 Search for a saddle point. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03047 0.00077 0.00214 0.00281 0.00352 Eigenvalues --- 0.00991 0.01319 0.01424 0.01904 0.02296 Eigenvalues --- 0.02741 0.02893 0.03060 0.03077 0.03159 Eigenvalues --- 0.03167 0.03284 0.03371 0.03450 0.03592 Eigenvalues --- 0.03621 0.04193 0.04307 0.04446 0.04698 Eigenvalues --- 0.05403 0.05932 0.06564 0.06663 0.06836 Eigenvalues --- 0.06864 0.06890 0.07087 0.07281 0.07330 Eigenvalues --- 0.07488 0.07525 0.07620 0.07779 0.08785 Eigenvalues --- 0.09198 0.09555 0.09623 0.10142 0.12587 Eigenvalues --- 0.13062 0.14800 0.15461 0.15994 0.17244 Eigenvalues --- 0.17870 0.23529 0.24060 0.24626 0.24717 Eigenvalues --- 0.25040 0.25320 0.25379 0.25405 0.25419 Eigenvalues --- 0.25447 0.25453 0.25479 0.25658 0.26258 Eigenvalues --- 0.26363 0.27201 0.27454 0.27573 0.30451 Eigenvalues --- 0.31548 0.31684 0.32923 0.34726 0.34810 Eigenvalues --- 0.35051 0.35262 0.39621 0.41441 0.41989 Eigenvalues --- 0.48976 0.50142 0.67893 1.41688 Eigenvectors required to have negative eigenvalues: D5 D28 D30 D29 D36 1 0.29473 -0.29113 -0.25866 -0.25536 0.25024 D34 D7 D35 D17 D15 1 0.24977 0.24827 0.24424 -0.21558 -0.20009 RFO step: Lambda0=3.181928268D-02 Lambda=-1.25586039D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11008307 RMS(Int)= 0.01512774 Iteration 2 RMS(Cart)= 0.01863895 RMS(Int)= 0.00154918 Iteration 3 RMS(Cart)= 0.00030921 RMS(Int)= 0.00151963 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00151963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52842 -0.02406 0.00000 -0.00025 -0.00025 2.52817 R2 2.82669 -0.00933 0.00000 -0.01585 -0.01429 2.81240 R3 2.80880 -0.00283 0.00000 0.00792 0.00798 2.81677 R4 2.83858 -0.01337 0.00000 -0.00246 -0.00191 2.83667 R5 2.80869 -0.00165 0.00000 0.00559 0.00571 2.81440 R6 2.04195 -0.00404 0.00000 -0.00314 -0.00314 2.03881 R7 2.79615 -0.00128 0.00000 0.00551 0.00558 2.80173 R8 2.04216 -0.00382 0.00000 -0.00536 -0.00536 2.03681 R9 2.79734 0.00044 0.00000 0.00775 0.00838 2.80573 R10 2.09691 0.00018 0.00000 0.00206 0.00206 2.09897 R11 2.08755 -0.00024 0.00000 -0.00276 -0.00276 2.08480 R12 2.91660 0.00081 0.00000 0.00114 0.00026 2.91686 R13 2.08086 0.00008 0.00000 -0.00164 -0.00164 2.07921 R14 2.10564 -0.00020 0.00000 0.00036 0.00036 2.10601 R15 2.91896 0.00079 0.00000 0.00093 0.00099 2.91995 R16 2.08593 0.00027 0.00000 -0.00444 -0.00444 2.08149 R17 2.08916 -0.00028 0.00000 0.00289 0.00289 2.09205 R18 2.93261 0.00030 0.00000 -0.00495 -0.00576 2.92685 R19 2.07210 0.00053 0.00000 0.00112 0.00112 2.07322 R20 2.18700 -0.00524 0.00000 0.00568 0.00568 2.19268 R21 2.09199 -0.00011 0.00000 0.00112 0.00112 2.09311 R22 2.09133 -0.00025 0.00000 -0.00290 -0.00290 2.08844 R23 2.91801 -0.00023 0.00000 0.00003 -0.00062 2.91739 R24 2.08058 -0.00001 0.00000 -0.00182 -0.00182 2.07876 R25 2.10567 -0.00034 0.00000 0.00056 0.00056 2.10623 R26 2.92253 -0.00105 0.00000 0.00250 0.00196 2.92448 R27 2.08593 -0.00017 0.00000 0.00265 0.00265 2.08858 R28 2.08758 0.00026 0.00000 -0.00504 -0.00504 2.08254 R29 2.93121 -0.00048 0.00000 0.00086 0.00080 2.93201 R30 2.17637 -0.00537 0.00000 0.00128 0.00128 2.17765 R31 2.07988 0.00042 0.00000 -0.00025 -0.00025 2.07963 A1 1.86230 -0.03257 0.00000 0.05036 0.04951 1.91181 A2 2.37480 0.01857 0.00000 -0.02612 -0.02732 2.34749 A3 2.03989 0.01387 0.00000 -0.01858 -0.01778 2.02211 A4 1.85731 -0.03387 0.00000 0.03194 0.03068 1.88799 A5 2.33212 0.02087 0.00000 -0.02352 -0.02438 2.30774 A6 2.05956 0.01288 0.00000 -0.02541 -0.02558 2.03398 A7 2.15651 0.00459 0.00000 0.01550 0.00493 2.16145 A8 1.95757 -0.00293 0.00000 -0.00841 -0.01428 1.94328 A9 2.16463 -0.00044 0.00000 -0.02775 -0.03543 2.12920 A10 2.15943 0.00303 0.00000 0.01297 0.00620 2.16562 A11 1.97800 -0.00421 0.00000 -0.02746 -0.03127 1.94672 A12 2.13197 0.00350 0.00000 -0.01493 -0.02057 2.11140 A13 1.91540 0.00074 0.00000 -0.01417 -0.01393 1.90147 A14 1.94346 0.00288 0.00000 0.01536 0.01652 1.95998 A15 1.88472 -0.00538 0.00000 0.00019 -0.00207 1.88265 A16 1.86522 -0.00122 0.00000 -0.00197 -0.00225 1.86297 A17 1.89392 0.00197 0.00000 0.00033 0.00196 1.89588 A18 1.96048 0.00113 0.00000 -0.00058 -0.00105 1.95944 A19 1.94257 0.00117 0.00000 0.01187 0.01317 1.95573 A20 1.85080 0.00072 0.00000 0.00160 0.00209 1.85288 A21 2.01807 -0.00263 0.00000 -0.02547 -0.02835 1.98972 A22 1.85849 -0.00063 0.00000 -0.00409 -0.00458 1.85392 A23 1.92392 -0.00038 0.00000 0.00936 0.01003 1.93395 A24 1.85962 0.00199 0.00000 0.00759 0.00864 1.86826 A25 1.87099 -0.00092 0.00000 0.02081 0.02149 1.89249 A26 1.93027 -0.00167 0.00000 -0.00844 -0.00802 1.92225 A27 1.97412 0.00456 0.00000 -0.02482 -0.02713 1.94699 A28 1.87144 0.00035 0.00000 0.00174 0.00147 1.87291 A29 1.93478 -0.00165 0.00000 0.01703 0.01812 1.95289 A30 1.88003 -0.00089 0.00000 -0.00503 -0.00506 1.87497 A31 1.94428 -0.00044 0.00000 0.00847 0.00679 1.95107 A32 2.03782 -0.00236 0.00000 -0.00465 -0.00385 2.03397 A33 1.82818 0.00232 0.00000 -0.01205 -0.01177 1.81642 A34 1.95031 0.00099 0.00000 -0.00175 -0.00189 1.94842 A35 1.87145 -0.00009 0.00000 0.00359 0.00483 1.87628 A36 1.81491 -0.00009 0.00000 0.00610 0.00584 1.82075 A37 1.95022 -0.00091 0.00000 -0.00304 -0.00275 1.94747 A38 1.93116 0.00244 0.00000 0.00882 0.00906 1.94023 A39 1.86654 -0.00278 0.00000 -0.01072 -0.01170 1.85484 A40 1.85829 -0.00052 0.00000 0.00341 0.00328 1.86157 A41 1.91262 0.00128 0.00000 -0.00312 -0.00276 1.90986 A42 1.94620 0.00055 0.00000 0.00478 0.00493 1.95112 A43 1.94221 0.00198 0.00000 0.00871 0.00933 1.95154 A44 1.85693 0.00069 0.00000 0.00075 0.00123 1.85816 A45 2.00949 -0.00406 0.00000 -0.02256 -0.02433 1.98517 A46 1.85532 -0.00071 0.00000 -0.00156 -0.00188 1.85344 A47 1.92944 -0.00034 0.00000 0.00908 0.00977 1.93921 A48 1.86047 0.00278 0.00000 0.00659 0.00691 1.86738 A49 1.94184 -0.00170 0.00000 -0.00764 -0.00788 1.93396 A50 1.86373 -0.00041 0.00000 0.02125 0.02177 1.88550 A51 1.96139 0.00376 0.00000 -0.02402 -0.02505 1.93634 A52 1.87353 0.00021 0.00000 0.00196 0.00189 1.87542 A53 1.89280 -0.00115 0.00000 -0.00741 -0.00751 1.88529 A54 1.92876 -0.00086 0.00000 0.01766 0.01806 1.94682 A55 1.93516 0.00165 0.00000 -0.00797 -0.00746 1.92770 A56 1.87171 0.00086 0.00000 0.00822 0.00817 1.87988 A57 2.02047 -0.00240 0.00000 -0.00238 -0.00277 2.01770 A58 1.90720 -0.00228 0.00000 0.00236 0.00236 1.90956 A59 1.93275 0.00017 0.00000 -0.00706 -0.00741 1.92533 A60 1.78733 0.00190 0.00000 0.00931 0.00939 1.79673 D1 0.01354 0.00269 0.00000 0.06368 0.06438 0.07793 D2 2.86059 0.00178 0.00000 -0.00951 -0.00933 2.85125 D3 -2.99905 0.00420 0.00000 0.00459 0.00442 -2.99463 D4 -0.15201 0.00329 0.00000 -0.06860 -0.06930 -0.22131 D5 1.15614 0.00859 0.00000 -0.24613 -0.24947 0.90667 D6 -1.88749 -0.00472 0.00000 -0.01873 -0.01994 -1.90743 D7 -2.08568 0.00865 0.00000 -0.20209 -0.20393 -2.28962 D8 1.15387 -0.00467 0.00000 0.02530 0.02559 1.17946 D9 -1.72032 -0.00112 0.00000 -0.02726 -0.02849 -1.74881 D10 0.34130 -0.00038 0.00000 -0.02925 -0.03010 0.31119 D11 2.50139 -0.00078 0.00000 -0.01983 -0.02197 2.47942 D12 1.55985 0.00285 0.00000 -0.09422 -0.09477 1.46508 D13 -2.66172 0.00359 0.00000 -0.09621 -0.09638 -2.75810 D14 -0.50163 0.00319 0.00000 -0.08679 -0.08825 -0.58987 D15 -1.17381 -0.00526 0.00000 0.04822 0.04843 -1.12539 D16 1.79310 0.00962 0.00000 -0.13835 -0.13923 1.65387 D17 2.20812 -0.00772 0.00000 0.10953 0.11067 2.31879 D18 -1.10815 0.00716 0.00000 -0.07704 -0.07698 -1.18514 D19 1.85501 0.00318 0.00000 0.13421 0.13380 1.98881 D20 -0.21242 0.00282 0.00000 0.12609 0.12546 -0.08695 D21 -2.33523 0.00246 0.00000 0.12181 0.12155 -2.21368 D22 -1.60746 -0.00341 0.00000 0.06164 0.06237 -1.54509 D23 2.60829 -0.00377 0.00000 0.05352 0.05404 2.66233 D24 0.48548 -0.00413 0.00000 0.04925 0.05012 0.53560 D25 -0.64358 0.00637 0.00000 0.09180 0.09227 -0.55131 D26 -2.91305 0.00758 0.00000 0.09034 0.09192 -2.82113 D27 1.37400 0.00735 0.00000 0.09333 0.09455 1.46855 D28 2.59652 -0.00735 0.00000 0.31757 0.31425 2.91076 D29 0.32704 -0.00614 0.00000 0.31611 0.31390 0.64094 D30 -1.66910 -0.00637 0.00000 0.31910 0.31653 -1.35257 D31 0.54477 -0.00617 0.00000 0.02042 0.01956 0.56434 D32 -1.53613 -0.00488 0.00000 0.01708 0.01600 -1.52013 D33 2.76520 -0.00648 0.00000 0.00141 0.00043 2.76563 D34 -2.76839 0.00841 0.00000 -0.15963 -0.15835 -2.92673 D35 1.43389 0.00970 0.00000 -0.16297 -0.16190 1.27198 D36 -0.54796 0.00810 0.00000 -0.17864 -0.17748 -0.72544 D37 -2.71439 -0.00066 0.00000 0.02962 0.02976 -2.68462 D38 1.55460 -0.00090 0.00000 0.02758 0.02731 1.58191 D39 -0.50169 -0.00236 0.00000 0.03170 0.03132 -0.47037 D40 1.49360 0.00038 0.00000 0.04622 0.04641 1.54001 D41 -0.52060 0.00014 0.00000 0.04418 0.04395 -0.47665 D42 -2.57689 -0.00132 0.00000 0.04831 0.04796 -2.52893 D43 -0.56462 -0.00005 0.00000 0.04879 0.04855 -0.51607 D44 -2.57882 -0.00030 0.00000 0.04675 0.04609 -2.53272 D45 1.64808 -0.00176 0.00000 0.05088 0.05010 1.69818 D46 3.07933 -0.00072 0.00000 0.10170 0.10132 -3.10254 D47 -1.16910 -0.00172 0.00000 0.11124 0.11113 -1.05797 D48 0.94134 -0.00090 0.00000 0.08144 0.08108 1.02242 D49 -0.98179 -0.00161 0.00000 0.10530 0.10477 -0.87702 D50 1.05297 -0.00261 0.00000 0.11483 0.11458 1.16755 D51 -3.11978 -0.00180 0.00000 0.08504 0.08453 -3.03525 D52 1.02795 -0.00146 0.00000 0.10932 0.10928 1.13724 D53 3.06271 -0.00246 0.00000 0.11885 0.11909 -3.10138 D54 -1.11003 -0.00165 0.00000 0.08906 0.08904 -1.02099 D55 -0.30845 0.00007 0.00000 -0.14248 -0.14247 -0.45092 D56 2.00590 -0.00276 0.00000 -0.14294 -0.14344 1.86246 D57 -2.29923 -0.00241 0.00000 -0.13453 -0.13469 -2.43392 D58 -2.41049 -0.00072 0.00000 -0.16437 -0.16406 -2.57454 D59 -0.09614 -0.00354 0.00000 -0.16482 -0.16503 -0.26117 D60 1.88192 -0.00319 0.00000 -0.15641 -0.15628 1.72564 D61 1.83023 0.00029 0.00000 -0.17291 -0.17289 1.65734 D62 -2.13861 -0.00253 0.00000 -0.17336 -0.17386 -2.31248 D63 -0.16055 -0.00218 0.00000 -0.16496 -0.16512 -0.32567 D64 2.74476 0.00116 0.00000 0.02083 0.02052 2.76528 D65 -1.52469 0.00172 0.00000 0.02385 0.02380 -1.50090 D66 0.53191 0.00330 0.00000 0.01949 0.01927 0.55118 D67 -1.42151 -0.00087 0.00000 0.00893 0.00874 -1.41277 D68 0.59222 -0.00032 0.00000 0.01195 0.01202 0.60424 D69 2.64882 0.00126 0.00000 0.00759 0.00750 2.65632 D70 0.63146 -0.00037 0.00000 0.01407 0.01404 0.64550 D71 2.64519 0.00018 0.00000 0.01709 0.01732 2.66251 D72 -1.58139 0.00176 0.00000 0.01274 0.01280 -1.56860 D73 1.09847 0.00161 0.00000 -0.10250 -0.10250 0.99598 D74 3.13770 0.00071 0.00000 -0.09173 -0.09165 3.04605 D75 -1.02789 0.00164 0.00000 -0.07021 -0.07026 -1.09815 D76 -1.12085 0.00253 0.00000 -0.10381 -0.10369 -1.22454 D77 0.91837 0.00163 0.00000 -0.09304 -0.09284 0.82553 D78 3.03596 0.00257 0.00000 -0.07152 -0.07145 2.96451 D79 -3.13010 0.00200 0.00000 -0.11019 -0.11038 3.04271 D80 -1.09087 0.00110 0.00000 -0.09942 -0.09953 -1.19040 D81 1.02672 0.00204 0.00000 -0.07790 -0.07814 0.94858 D82 0.41523 0.00060 0.00000 0.04216 0.04199 0.45722 D83 2.47467 0.00124 0.00000 0.04892 0.04897 2.52364 D84 -1.85247 0.00235 0.00000 0.05759 0.05752 -1.79495 D85 -1.73880 0.00105 0.00000 0.07329 0.07313 -1.66568 D86 0.32064 0.00169 0.00000 0.08005 0.08011 0.40075 D87 2.27668 0.00280 0.00000 0.08872 0.08866 2.36534 D88 2.49519 0.00197 0.00000 0.06527 0.06504 2.56023 D89 -1.72855 0.00260 0.00000 0.07203 0.07202 -1.65653 D90 0.22749 0.00372 0.00000 0.08070 0.08057 0.30806 Item Value Threshold Converged? Maximum Force 0.033871 0.000450 NO RMS Force 0.005714 0.000300 NO Maximum Displacement 0.578035 0.001800 NO RMS Displacement 0.119569 0.001200 NO Predicted change in Energy= 1.386666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633273 0.579169 0.683371 2 6 0 0.698758 0.549688 0.804477 3 6 0 -1.206859 -0.700320 1.182186 4 1 0 -0.983181 -1.122311 2.149604 5 6 0 1.094132 -0.812301 1.296382 6 1 0 0.819911 -1.209513 2.260097 7 6 0 -1.609033 1.549342 0.110254 8 1 0 -2.058256 2.139882 0.936800 9 1 0 -1.129606 2.271523 -0.572181 10 6 0 -2.727185 0.742549 -0.583517 11 1 0 -3.208872 1.314035 -1.390968 12 1 0 -3.512319 0.572884 0.188998 13 6 0 -2.279198 -0.647925 -1.086952 14 1 0 -3.130588 -1.123995 -1.598565 15 1 0 -1.466306 -0.540256 -1.830732 16 6 0 -1.736912 -1.524168 0.069324 17 1 0 -2.443513 -2.318317 0.340749 18 1 0 -0.806722 -2.091625 -0.329516 19 6 0 1.777643 1.376401 0.195697 20 1 0 2.307648 1.980170 0.958187 21 1 0 1.366254 2.088556 -0.542515 22 6 0 2.767572 0.385644 -0.453777 23 1 0 3.374800 0.867158 -1.234477 24 1 0 3.478544 0.078389 0.347707 25 6 0 2.099071 -0.905214 -0.984593 26 1 0 1.305388 -0.664480 -1.715106 27 1 0 2.866343 -1.494511 -1.512324 28 6 0 1.456405 -1.713484 0.173421 29 1 0 0.488258 -2.214382 -0.200391 30 1 0 2.091683 -2.572086 0.438571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337850 0.000000 3 C 1.488257 2.310100 0.000000 4 H 2.273171 2.726512 1.078891 0.000000 5 C 2.301282 1.501101 2.306542 2.267007 0.000000 6 H 2.792345 2.286547 2.351375 1.808578 1.077832 7 C 1.490572 2.609052 2.524235 3.418825 3.780391 8 H 2.128527 3.185491 2.975204 3.642606 4.333847 9 H 2.164906 2.864056 3.451901 4.352891 4.236332 10 C 2.452787 3.701460 2.740615 3.740214 4.533656 11 H 3.387716 4.546843 3.832337 4.839952 5.500818 12 H 2.921189 4.255881 2.814714 3.621353 4.936033 13 C 2.710880 3.725588 2.510308 3.518523 4.133601 14 H 3.787424 4.820759 3.407758 4.319738 5.130900 15 H 2.875373 3.580476 3.028301 4.051577 4.050765 16 C 2.453385 3.282350 1.482614 2.248814 3.166581 17 H 3.433625 4.279529 2.203461 2.614375 3.961849 18 H 2.861672 3.244834 2.093104 2.667723 2.809531 19 C 2.585715 1.489315 3.767384 4.205171 2.543445 20 H 3.269151 2.158340 4.425716 4.677009 3.063477 21 H 2.789114 2.151291 4.168133 4.803854 3.445368 22 C 3.591142 2.426953 4.433034 4.808291 2.701579 23 H 4.452609 3.379249 5.411917 5.865321 3.798326 24 H 4.155778 2.856216 4.822421 4.959385 2.716382 25 C 3.528626 2.697849 3.958041 4.401205 2.494271 26 H 3.325321 2.861906 3.834967 4.514769 3.022506 27 H 4.622611 3.774221 4.947938 5.326076 3.390424 28 C 3.143734 2.468646 3.022761 3.194740 1.484728 29 H 3.137322 2.948586 2.660324 2.979971 2.138515 30 H 4.173214 3.437965 3.864822 3.805821 2.197224 6 7 8 9 10 6 H 0.000000 7 C 4.258271 0.000000 8 H 4.610142 1.110728 0.000000 9 H 4.892854 1.103228 1.776722 0.000000 10 C 4.947583 1.543533 2.170569 2.211367 0.000000 11 H 5.994136 2.206473 2.724783 2.431160 1.100271 12 H 5.121973 2.140600 2.264728 3.023588 1.114450 13 C 4.595933 2.590445 3.451993 3.179580 1.545173 14 H 5.522955 3.518796 4.269762 4.072706 2.162648 15 H 4.733876 2.855559 3.897792 3.098938 2.188824 16 C 3.381692 3.076441 3.779026 3.897129 2.558290 17 H 3.945032 3.963366 4.514337 4.860702 3.209928 18 H 3.182791 3.754163 4.590811 4.381803 3.432963 19 C 3.444699 3.392165 3.980735 3.137352 4.615454 20 H 3.752654 4.030508 4.368876 3.773808 5.409075 21 H 4.362383 3.093411 3.730721 2.502734 4.309253 22 C 3.701759 4.563660 5.319743 4.331115 5.507864 23 H 4.801257 5.206944 5.987685 4.764510 6.137874 24 H 3.519127 5.301276 5.937418 5.185661 6.310258 25 C 3.500981 4.579691 5.499794 4.548198 5.115539 26 H 4.041657 4.089841 5.119683 3.981908 4.418356 27 H 4.301194 5.650379 6.592321 5.570861 6.095463 28 C 2.239047 4.477380 5.271055 4.808706 4.909937 29 H 2.678388 4.319808 5.170837 4.783205 4.385122 30 H 2.606140 5.548807 6.298640 5.904140 5.937420 11 12 13 14 15 11 H 0.000000 12 H 1.771349 0.000000 13 C 2.192261 2.153835 0.000000 14 H 2.448105 2.494092 1.101479 0.000000 15 H 2.582310 3.082946 1.107066 1.778900 0.000000 16 C 3.514899 2.750276 1.548823 2.210051 2.156739 17 H 4.096169 3.086165 2.203529 2.378953 2.971829 18 H 4.300643 3.832586 2.196854 2.819068 2.257310 19 C 5.233233 5.350642 4.711798 5.793279 4.278223 20 H 6.032765 6.036896 5.668213 6.763670 5.326664 21 H 4.717153 5.160702 4.590650 5.626484 4.073519 22 C 6.120303 6.315476 5.190285 6.194985 4.547419 23 H 6.600677 7.038841 5.855334 6.813026 5.076677 24 H 7.019355 7.010126 5.978074 6.993878 5.438737 25 C 5.767536 5.920286 4.387017 5.270120 3.682535 26 H 4.939447 5.326066 3.639246 4.461235 2.776885 27 H 6.694094 6.917798 5.232040 6.008985 4.447902 28 C 5.777369 5.469546 4.083955 4.952569 3.733006 29 H 5.247473 4.891327 3.301301 4.029873 3.046478 30 H 6.822392 6.431015 5.013404 5.789560 4.683733 16 17 18 19 20 16 C 0.000000 17 H 1.097100 0.000000 18 H 1.160316 1.783180 0.000000 19 C 4.558658 5.611607 4.356833 0.000000 20 H 5.424844 6.436750 5.285546 1.107626 0.000000 21 H 4.801641 5.891945 4.716048 1.105152 1.774846 22 C 4.920507 5.924363 4.350618 1.543819 2.178919 23 H 5.792058 6.817724 5.201777 2.203551 2.680557 24 H 5.463210 6.388662 4.850886 2.144996 2.315266 25 C 4.025992 4.938468 3.206296 2.588855 3.484730 26 H 3.630268 4.584319 2.901312 2.835382 3.891684 27 H 4.867488 5.683934 3.904739 3.513508 4.299881 28 C 3.200617 3.950086 2.348974 3.106619 3.870860 29 H 2.345319 2.983105 1.307178 3.835769 4.716647 30 H 3.986554 4.543344 3.036701 3.968395 4.586903 21 22 23 24 25 21 H 0.000000 22 C 2.207142 0.000000 23 H 2.450486 1.100034 0.000000 24 H 3.048776 1.114569 1.770939 0.000000 25 C 3.113698 1.547570 2.198006 2.155329 0.000000 26 H 2.992972 2.198111 2.619043 3.087015 1.105231 27 H 4.003644 2.159921 2.431709 2.511677 1.102033 28 C 3.869910 2.553208 3.510289 2.707440 1.551553 29 H 4.404907 3.466931 4.347108 3.807758 2.218922 30 H 4.817713 3.162479 4.034089 2.992766 2.191783 26 27 28 29 30 26 H 0.000000 27 H 1.779509 0.000000 28 C 2.165583 2.208531 0.000000 29 H 2.316087 2.809745 1.152364 0.000000 30 H 2.982540 2.359503 1.100491 1.762725 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 -0.619046 0.665625 0.649473 2 6 0 0.716189 0.705602 0.722916 3 6 0 -1.106951 -0.642482 1.164947 4 1 0 -0.827130 -1.053050 2.122621 5 6 0 1.199358 -0.634315 1.196702 6 1 0 0.980853 -1.046121 2.168500 7 6 0 -1.663920 1.584039 0.114161 8 1 0 -2.113473 2.149622 0.957806 9 1 0 -1.247501 2.330840 -0.582972 10 6 0 -2.762588 0.720581 -0.541480 11 1 0 -3.301974 1.266838 -1.329682 12 1 0 -3.509683 0.509509 0.258080 13 6 0 -2.261017 -0.644186 -1.064352 14 1 0 -3.104181 -1.163606 -1.546568 15 1 0 -1.481959 -0.493602 -1.836355 16 6 0 -1.632792 -1.491920 0.069461 17 1 0 -2.286877 -2.322097 0.363754 18 1 0 -0.689144 -2.009715 -0.363841 19 6 0 1.728052 1.588017 0.078295 20 1 0 2.252789 2.217974 0.823037 21 1 0 1.253967 2.278361 -0.642836 22 6 0 2.744423 0.650831 -0.608763 23 1 0 3.297421 1.164048 -1.409310 24 1 0 3.498650 0.380417 0.166017 25 6 0 2.125569 -0.672703 -1.118907 26 1 0 1.294802 -0.473097 -1.819992 27 1 0 2.903154 -1.220701 -1.675267 28 6 0 1.567729 -1.514403 0.059088 29 1 0 0.614262 -2.064828 -0.281318 30 1 0 2.255975 -2.338904 0.299077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6018215 0.7489207 0.6552644 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 421.7713270705 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.009521 -0.002673 0.007730 Ang= -1.44 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) = 0.124539243285 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0029 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 -0.012244809 0.008716644 0.015012740 2 6 0.010790620 -0.000341193 0.002347421 3 6 0.053640460 -0.018829643 -0.013652309 4 1 -0.020457822 0.008196365 0.004785498 5 6 -0.064280642 -0.014768500 -0.019148105 6 1 0.021886300 0.007220142 0.005470837 7 6 0.002234714 -0.002159842 -0.002405745 8 1 0.001210814 0.002094215 -0.000873066 9 1 0.000149361 -0.001168021 -0.000829643 10 6 -0.005255881 -0.003977223 0.004334586 11 1 0.002730093 0.000816153 -0.000927240 12 1 -0.001981056 0.000229049 -0.002629004 13 6 0.002793583 0.004677947 0.003412020 14 1 0.000826940 -0.002742729 0.000659166 15 1 -0.002092759 0.002207525 -0.001660585 16 6 0.000030947 0.003766431 -0.000390683 17 1 -0.001725347 0.002339102 0.004320901 18 1 -0.006502619 -0.002339938 -0.001456780 19 6 -0.001486131 -0.000476907 0.000669092 20 1 -0.001161984 0.000696269 -0.000081039 21 1 0.000288536 -0.000328777 -0.000284113 22 6 0.004750929 -0.004168741 0.002658108 23 1 -0.002499163 0.000889779 -0.001342482 24 1 0.002072176 0.000324230 -0.002435144 25 6 -0.000494736 0.003559418 0.003450806 26 1 0.002016401 0.002229858 -0.001226590 27 1 -0.001636229 -0.002564744 0.000045580 28 6 0.009476783 0.003876389 -0.000050281 29 1 0.005494985 0.000177084 -0.002628302 30 1 0.001425535 0.001849658 0.004854358 ------------------------------------------------------------------- Cartesian Forces: Max 0.064280642 RMS 0.010710527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017334636 RMS 0.004072573 Search for a saddle point. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01345 -0.00010 0.00207 0.00295 0.00341 Eigenvalues --- 0.00978 0.01336 0.01402 0.01891 0.02291 Eigenvalues --- 0.02747 0.02880 0.03060 0.03076 0.03159 Eigenvalues --- 0.03167 0.03274 0.03371 0.03440 0.03555 Eigenvalues --- 0.03614 0.04194 0.04286 0.04437 0.04687 Eigenvalues --- 0.05285 0.05777 0.06212 0.06520 0.06672 Eigenvalues --- 0.06838 0.06852 0.06897 0.07100 0.07289 Eigenvalues --- 0.07411 0.07445 0.07596 0.07629 0.08476 Eigenvalues --- 0.09027 0.09549 0.09617 0.10100 0.12526 Eigenvalues --- 0.13029 0.14778 0.15477 0.16000 0.17234 Eigenvalues --- 0.17907 0.23508 0.24057 0.24618 0.24716 Eigenvalues --- 0.25039 0.25320 0.25378 0.25405 0.25418 Eigenvalues --- 0.25447 0.25454 0.25478 0.25655 0.26260 Eigenvalues --- 0.26364 0.27201 0.27452 0.27572 0.30494 Eigenvalues --- 0.31519 0.31693 0.33027 0.34723 0.34801 Eigenvalues --- 0.35047 0.35259 0.39518 0.41447 0.41966 Eigenvalues --- 0.48972 0.50133 0.67874 1.42134 Eigenvectors required to have negative eigenvalues: D5 D15 D17 D26 D27 1 -0.24317 0.22481 0.22323 -0.22313 -0.21934 D34 D36 D35 D7 D25 1 -0.21361 -0.20950 -0.20105 -0.20036 -0.18281 RFO step: Lambda0=3.386336927D-02 Lambda=-1.83497276D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12130637 RMS(Int)= 0.01795378 Iteration 2 RMS(Cart)= 0.02070796 RMS(Int)= 0.00180976 Iteration 3 RMS(Cart)= 0.00049378 RMS(Int)= 0.00175539 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00175539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52817 -0.01396 0.00000 0.00291 0.00291 2.53109 R2 2.81240 -0.00575 0.00000 -0.00210 -0.00057 2.81183 R3 2.81677 -0.00183 0.00000 0.00807 0.00898 2.82575 R4 2.83667 -0.00756 0.00000 0.00750 0.00830 2.84497 R5 2.81440 -0.00007 0.00000 0.00895 0.01028 2.82467 R6 2.03881 -0.00316 0.00000 0.00071 0.00071 2.03952 R7 2.80173 -0.00237 0.00000 -0.01402 -0.01553 2.78621 R8 2.03681 -0.00334 0.00000 -0.00097 -0.00097 2.03584 R9 2.80573 -0.00076 0.00000 -0.01312 -0.01275 2.79298 R10 2.09897 -0.00003 0.00000 -0.00132 -0.00132 2.09765 R11 2.08480 -0.00019 0.00000 0.00250 0.00250 2.08729 R12 2.91686 0.00007 0.00000 -0.00188 -0.00169 2.91517 R13 2.07921 -0.00009 0.00000 0.00148 0.00148 2.08069 R14 2.10601 -0.00046 0.00000 0.00105 0.00105 2.10705 R15 2.91995 -0.00151 0.00000 0.00027 0.00087 2.92082 R16 2.08149 0.00024 0.00000 0.00188 0.00188 2.08338 R17 2.09205 -0.00021 0.00000 -0.00217 -0.00217 2.08988 R18 2.92685 0.00035 0.00000 0.00390 0.00220 2.92905 R19 2.07322 0.00049 0.00000 -0.00338 -0.00338 2.06984 R20 2.19268 -0.00357 0.00000 0.01343 0.01343 2.20611 R21 2.09311 -0.00023 0.00000 -0.00317 -0.00317 2.08994 R22 2.08844 -0.00013 0.00000 0.00470 0.00470 2.09314 R23 2.91739 0.00039 0.00000 -0.00032 -0.00037 2.91703 R24 2.07876 -0.00004 0.00000 0.00226 0.00226 2.08102 R25 2.10623 -0.00052 0.00000 -0.00266 -0.00266 2.10357 R26 2.92448 -0.00283 0.00000 -0.00632 -0.00759 2.91690 R27 2.08858 -0.00015 0.00000 -0.00183 -0.00183 2.08675 R28 2.08254 0.00021 0.00000 0.00262 0.00262 2.08516 R29 2.93201 -0.00003 0.00000 0.00139 0.00029 2.93230 R30 2.17765 -0.00384 0.00000 0.00986 0.00986 2.18752 R31 2.07963 0.00055 0.00000 -0.00079 -0.00079 2.07883 A1 1.91181 -0.01634 0.00000 0.03737 0.03815 1.94996 A2 2.34749 0.00774 0.00000 -0.00190 -0.00129 2.34620 A3 2.02211 0.00854 0.00000 -0.03446 -0.03601 1.98609 A4 1.88799 -0.01733 0.00000 0.02743 0.02717 1.91516 A5 2.30774 0.01097 0.00000 0.00053 0.00093 2.30868 A6 2.03398 0.00654 0.00000 -0.02971 -0.02974 2.00424 A7 2.16145 0.00180 0.00000 -0.02700 -0.02703 2.13442 A8 1.94328 0.00180 0.00000 -0.00064 -0.00855 1.93473 A9 2.12920 0.00093 0.00000 -0.00956 -0.00875 2.12045 A10 2.16562 -0.00112 0.00000 -0.07158 -0.07517 2.09046 A11 1.94672 0.00229 0.00000 -0.01007 -0.01479 1.93194 A12 2.11140 0.00464 0.00000 0.01792 0.00919 2.12060 A13 1.90147 0.00107 0.00000 -0.00043 0.00022 1.90169 A14 1.95998 0.00053 0.00000 -0.00326 -0.00160 1.95837 A15 1.88265 -0.00265 0.00000 0.01502 0.01128 1.89393 A16 1.86297 -0.00074 0.00000 0.00169 0.00115 1.86412 A17 1.89588 -0.00045 0.00000 -0.00136 -0.00023 1.89565 A18 1.95944 0.00227 0.00000 -0.01174 -0.01082 1.94862 A19 1.95573 0.00040 0.00000 -0.01190 -0.00979 1.94595 A20 1.85288 -0.00004 0.00000 -0.00183 -0.00264 1.85024 A21 1.98972 -0.00004 0.00000 0.02346 0.02121 2.01093 A22 1.85392 -0.00008 0.00000 0.00324 0.00290 1.85681 A23 1.93395 -0.00071 0.00000 -0.00664 -0.00625 1.92770 A24 1.86826 0.00050 0.00000 -0.00725 -0.00634 1.86193 A25 1.89249 -0.00161 0.00000 -0.01335 -0.01222 1.88027 A26 1.92225 -0.00035 0.00000 0.00492 0.00776 1.93001 A27 1.94699 0.00339 0.00000 0.01420 0.00745 1.95444 A28 1.87291 0.00019 0.00000 -0.00021 -0.00118 1.87173 A29 1.95289 -0.00114 0.00000 -0.00796 -0.00449 1.94840 A30 1.87497 -0.00058 0.00000 0.00228 0.00272 1.87768 A31 1.95107 -0.00102 0.00000 -0.00450 -0.01418 1.93689 A32 2.03397 -0.00182 0.00000 0.01380 0.01822 2.05219 A33 1.81642 0.00297 0.00000 -0.02122 -0.01990 1.79651 A34 1.94842 0.00136 0.00000 0.00995 0.01306 1.96149 A35 1.87628 -0.00071 0.00000 -0.00494 -0.00294 1.87334 A36 1.82075 -0.00056 0.00000 0.00321 0.00213 1.82288 A37 1.94747 -0.00033 0.00000 0.00304 0.00236 1.94983 A38 1.94023 0.00013 0.00000 -0.00699 -0.00674 1.93349 A39 1.85484 -0.00014 0.00000 0.01788 0.01824 1.87308 A40 1.86157 -0.00022 0.00000 -0.00117 -0.00106 1.86051 A41 1.90986 -0.00127 0.00000 0.00998 0.00950 1.91935 A42 1.95112 0.00183 0.00000 -0.02290 -0.02276 1.92836 A43 1.95154 0.00106 0.00000 -0.01239 -0.01142 1.94012 A44 1.85816 -0.00058 0.00000 0.00999 0.00997 1.86813 A45 1.98517 -0.00021 0.00000 0.00367 0.00190 1.98707 A46 1.85344 -0.00009 0.00000 0.00557 0.00539 1.85883 A47 1.93921 -0.00077 0.00000 -0.00850 -0.00830 1.93091 A48 1.86738 0.00059 0.00000 0.00367 0.00436 1.87174 A49 1.93396 0.00012 0.00000 0.00039 0.00052 1.93448 A50 1.88550 -0.00131 0.00000 -0.00843 -0.00764 1.87787 A51 1.93634 0.00210 0.00000 0.01531 0.01354 1.94988 A52 1.87542 0.00000 0.00000 -0.00108 -0.00132 1.87410 A53 1.88529 -0.00079 0.00000 0.00751 0.00751 1.89280 A54 1.94682 -0.00017 0.00000 -0.01429 -0.01330 1.93353 A55 1.92770 0.00112 0.00000 0.00155 0.00069 1.92839 A56 1.87988 0.00141 0.00000 -0.00927 -0.00883 1.87105 A57 2.01770 -0.00209 0.00000 -0.00001 0.00001 2.01771 A58 1.90956 -0.00243 0.00000 -0.00936 -0.00999 1.89957 A59 1.92533 0.00106 0.00000 0.00048 0.00153 1.92686 A60 1.79673 0.00077 0.00000 0.01632 0.01623 1.81295 D1 0.07793 0.00241 0.00000 0.01525 0.01497 0.09289 D2 2.85125 0.00288 0.00000 0.00453 0.00452 2.85577 D3 -2.99463 0.00359 0.00000 -0.00336 -0.00334 -2.99797 D4 -0.22131 0.00406 0.00000 -0.01408 -0.01379 -0.23510 D5 0.90667 0.00834 0.00000 -0.07926 -0.07979 0.82688 D6 -1.90743 -0.00640 0.00000 0.04149 0.03909 -1.86834 D7 -2.28962 0.00759 0.00000 -0.06371 -0.06468 -2.35430 D8 1.17946 -0.00715 0.00000 0.05703 0.05420 1.23367 D9 -1.74881 0.00119 0.00000 0.13619 0.13517 -1.61365 D10 0.31119 0.00129 0.00000 0.13602 0.13575 0.44694 D11 2.47942 0.00263 0.00000 0.12967 0.12897 2.60839 D12 1.46508 0.00314 0.00000 0.11452 0.11436 1.57945 D13 -2.75810 0.00324 0.00000 0.11436 0.11495 -2.64315 D14 -0.58987 0.00458 0.00000 0.10800 0.10817 -0.48170 D15 -1.12539 -0.00519 0.00000 0.13699 0.13267 -0.99271 D16 1.65387 0.01288 0.00000 -0.04392 -0.04133 1.61254 D17 2.31879 -0.00765 0.00000 0.14088 0.13629 2.45508 D18 -1.18514 0.01041 0.00000 -0.04003 -0.03772 -1.22285 D19 1.98881 -0.00036 0.00000 -0.06015 -0.06045 1.92836 D20 -0.08695 0.00005 0.00000 -0.05602 -0.05619 -0.14314 D21 -2.21368 -0.00217 0.00000 -0.03536 -0.03598 -2.24966 D22 -1.54509 -0.00356 0.00000 -0.06178 -0.06170 -1.60680 D23 2.66233 -0.00316 0.00000 -0.05765 -0.05744 2.60489 D24 0.53560 -0.00538 0.00000 -0.03698 -0.03723 0.49837 D25 -0.55131 0.00674 0.00000 -0.23999 -0.24020 -0.79151 D26 -2.82113 0.00747 0.00000 -0.26308 -0.26254 -3.08368 D27 1.46855 0.00711 0.00000 -0.25990 -0.26084 1.20771 D28 2.91076 -0.00787 0.00000 -0.11800 -0.11845 2.79232 D29 0.64094 -0.00714 0.00000 -0.14108 -0.14079 0.50015 D30 -1.35257 -0.00750 0.00000 -0.13790 -0.13908 -1.49165 D31 0.56434 -0.00753 0.00000 0.13137 0.13110 0.69543 D32 -1.52013 -0.00608 0.00000 0.14747 0.14808 -1.37205 D33 2.76563 -0.00680 0.00000 0.13336 0.13381 2.89944 D34 -2.92673 0.00855 0.00000 -0.06413 -0.06651 -2.99324 D35 1.27198 0.00999 0.00000 -0.04803 -0.04952 1.22246 D36 -0.72544 0.00928 0.00000 -0.06214 -0.06380 -0.78923 D37 -2.68462 -0.00032 0.00000 -0.08040 -0.08093 -2.76555 D38 1.58191 -0.00041 0.00000 -0.07708 -0.07786 1.50405 D39 -0.47037 -0.00099 0.00000 -0.08009 -0.08025 -0.55062 D40 1.54001 0.00012 0.00000 -0.08745 -0.08734 1.45266 D41 -0.47665 0.00003 0.00000 -0.08412 -0.08428 -0.56092 D42 -2.52893 -0.00054 0.00000 -0.08714 -0.08667 -2.61560 D43 -0.51607 -0.00003 0.00000 -0.08165 -0.08221 -0.59828 D44 -2.53272 -0.00011 0.00000 -0.07833 -0.07914 -2.61187 D45 1.69818 -0.00069 0.00000 -0.08134 -0.08153 1.61664 D46 -3.10254 -0.00181 0.00000 -0.09737 -0.09963 3.08102 D47 -1.05797 -0.00271 0.00000 -0.10263 -0.10386 -1.16183 D48 1.02242 -0.00149 0.00000 -0.08744 -0.09037 0.93205 D49 -0.87702 -0.00190 0.00000 -0.10006 -0.10100 -0.97802 D50 1.16755 -0.00280 0.00000 -0.10532 -0.10523 1.06232 D51 -3.03525 -0.00158 0.00000 -0.09013 -0.09174 -3.12699 D52 1.13724 -0.00207 0.00000 -0.10376 -0.10432 1.03291 D53 -3.10138 -0.00298 0.00000 -0.10902 -0.10855 3.07325 D54 -1.02099 -0.00176 0.00000 -0.09383 -0.09506 -1.11605 D55 -0.45092 -0.00121 0.00000 0.23968 0.23792 -0.21300 D56 1.86246 -0.00346 0.00000 0.26403 0.26262 2.12508 D57 -2.43392 -0.00383 0.00000 0.27021 0.27031 -2.16361 D58 -2.57454 -0.00074 0.00000 0.25242 0.25158 -2.32296 D59 -0.26117 -0.00299 0.00000 0.27678 0.27628 0.01511 D60 1.72564 -0.00336 0.00000 0.28296 0.28396 2.00961 D61 1.65734 0.00002 0.00000 0.25575 0.25387 1.91121 D62 -2.31248 -0.00223 0.00000 0.28011 0.27857 -2.03390 D63 -0.32567 -0.00260 0.00000 0.28629 0.28626 -0.03941 D64 2.76528 0.00063 0.00000 0.00248 0.00284 2.76812 D65 -1.50090 0.00073 0.00000 0.00856 0.00910 -1.49180 D66 0.55118 0.00097 0.00000 0.02163 0.02215 0.57333 D67 -1.41277 -0.00054 0.00000 0.02199 0.02205 -1.39072 D68 0.60424 -0.00044 0.00000 0.02807 0.02831 0.63255 D69 2.65632 -0.00021 0.00000 0.04114 0.04136 2.69768 D70 0.64550 -0.00051 0.00000 0.01292 0.01285 0.65836 D71 2.66251 -0.00042 0.00000 0.01900 0.01911 2.68162 D72 -1.56860 -0.00018 0.00000 0.03208 0.03217 -1.53643 D73 0.99598 0.00305 0.00000 0.07817 0.07839 1.07436 D74 3.04605 0.00234 0.00000 0.07205 0.07255 3.11859 D75 -1.09815 0.00258 0.00000 0.05837 0.05943 -1.03873 D76 -1.22454 0.00243 0.00000 0.09928 0.09926 -1.12528 D77 0.82553 0.00172 0.00000 0.09316 0.09342 0.91895 D78 2.96451 0.00196 0.00000 0.07947 0.08030 3.04482 D79 3.04271 0.00260 0.00000 0.09497 0.09471 3.13742 D80 -1.19040 0.00189 0.00000 0.08885 0.08887 -1.10153 D81 0.94858 0.00214 0.00000 0.07516 0.07575 1.02433 D82 0.45722 0.00235 0.00000 -0.12362 -0.12399 0.33323 D83 2.52364 0.00327 0.00000 -0.13979 -0.14041 2.38324 D84 -1.79495 0.00342 0.00000 -0.12519 -0.12573 -1.92068 D85 -1.66568 0.00142 0.00000 -0.13845 -0.13822 -1.80389 D86 0.40075 0.00233 0.00000 -0.15462 -0.15464 0.24611 D87 2.36534 0.00249 0.00000 -0.14002 -0.13996 2.22538 D88 2.56023 0.00201 0.00000 -0.13353 -0.13353 2.42669 D89 -1.65653 0.00292 0.00000 -0.14971 -0.14995 -1.80649 D90 0.30806 0.00307 0.00000 -0.13511 -0.13528 0.17278 Item Value Threshold Converged? Maximum Force 0.017335 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.680813 0.001800 NO RMS Displacement 0.129853 0.001200 NO Predicted change in Energy= 1.240280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626709 0.561565 0.645319 2 6 0 0.704124 0.535791 0.794291 3 6 0 -1.260057 -0.692876 1.134457 4 1 0 -1.012662 -1.129064 2.090151 5 6 0 1.133600 -0.818232 1.292963 6 1 0 0.721211 -1.206334 2.209440 7 6 0 -1.595215 1.535957 0.054936 8 1 0 -1.958101 2.213801 0.855566 9 1 0 -1.127850 2.173939 -0.716152 10 6 0 -2.797889 0.751030 -0.508275 11 1 0 -3.340410 1.334628 -1.268149 12 1 0 -3.502339 0.613700 0.345029 13 6 0 -2.469897 -0.661023 -1.044469 14 1 0 -3.417694 -1.130770 -1.355066 15 1 0 -1.826577 -0.596439 -1.941697 16 6 0 -1.722992 -1.521570 0.006269 17 1 0 -2.257671 -2.447692 0.243166 18 1 0 -0.724757 -1.878554 -0.482576 19 6 0 1.798703 1.362013 0.199699 20 1 0 2.271844 2.018225 0.953785 21 1 0 1.403196 2.025841 -0.593885 22 6 0 2.845176 0.388007 -0.382522 23 1 0 3.465637 0.881507 -1.146847 24 1 0 3.530260 0.109814 0.449585 25 6 0 2.240726 -0.920639 -0.934473 26 1 0 1.544041 -0.711715 -1.765361 27 1 0 3.069106 -1.524401 -1.342879 28 6 0 1.475039 -1.706941 0.162454 29 1 0 0.478639 -2.094011 -0.281804 30 1 0 2.020102 -2.625058 0.427255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339393 0.000000 3 C 1.487955 2.341653 0.000000 4 H 2.257150 2.719990 1.079266 0.000000 5 C 2.328513 1.505491 2.402172 2.310533 0.000000 6 H 2.718241 2.244535 2.311850 1.739689 1.077320 7 C 1.495324 2.614179 2.499078 3.403498 3.810688 8 H 2.132297 3.147524 3.002302 3.686841 4.352373 9 H 2.168984 2.884630 3.414800 4.335716 4.254854 10 C 2.465907 3.742606 2.673642 3.670641 4.600396 11 H 3.409275 4.609778 3.769769 4.771411 5.586668 12 H 2.891736 4.231103 2.712594 3.504450 4.943778 13 C 2.783424 3.858473 2.492478 3.488329 4.298080 14 H 3.828203 4.938274 3.323383 4.201631 5.274847 15 H 3.077874 3.895129 3.129372 4.147523 4.390315 16 C 2.439195 3.277897 1.474398 2.236335 3.210978 17 H 3.446360 4.239946 2.206584 2.588471 3.906140 18 H 2.689970 3.082394 2.075373 2.695097 2.780343 19 C 2.592666 1.494753 3.801625 4.205121 2.528054 20 H 3.258622 2.163515 4.456123 4.688789 3.075083 21 H 2.792892 2.153133 4.179893 4.795190 3.423687 22 C 3.624991 2.447618 4.508044 4.826854 2.681745 23 H 4.479009 3.393154 5.478614 5.880112 3.778914 24 H 4.186022 2.878771 4.905149 4.986423 2.704910 25 C 3.593724 2.733306 4.072815 4.447058 2.489516 26 H 3.484935 2.968763 4.033889 4.644985 3.087581 27 H 4.686495 3.795396 5.056706 5.348160 3.345523 28 C 3.129956 2.454257 3.074714 3.199783 1.477983 29 H 3.022158 2.850384 2.644246 2.963321 2.129900 30 H 4.148221 3.443470 3.872067 3.768405 2.190880 6 7 8 9 10 6 H 0.000000 7 C 4.186630 0.000000 8 H 4.550715 1.110031 0.000000 9 H 4.837805 1.104549 1.777977 0.000000 10 C 4.858119 1.542641 2.169102 2.203841 0.000000 11 H 5.920041 2.199271 2.682143 2.429931 1.101056 12 H 4.962553 2.138184 2.281587 3.032927 1.115005 13 C 4.590040 2.607773 3.483774 3.153711 1.545632 14 H 5.462779 3.524339 4.266551 4.070958 2.154619 15 H 4.908681 2.930390 3.967295 3.108887 2.194042 16 C 3.305672 3.060582 3.837912 3.812200 2.566100 17 H 3.779014 4.042738 4.711081 4.853479 3.329913 18 H 3.128843 3.564477 4.478742 4.079184 3.348619 19 C 3.434597 3.401454 3.907593 3.172178 4.690755 20 H 3.791954 3.999332 4.235603 3.790891 5.426380 21 H 4.332515 3.106674 3.665318 2.538322 4.391081 22 C 3.710986 4.607192 5.285627 4.368729 5.656128 23 H 4.812029 5.242596 5.933094 4.791242 6.297346 24 H 3.566523 5.334802 5.891832 5.226618 6.432272 25 C 3.503532 4.661355 5.537066 4.579452 5.325764 26 H 4.089101 4.268540 5.262405 4.070238 4.751026 27 H 4.269983 5.751136 6.639287 5.628938 6.347896 28 C 2.238084 4.467035 5.257287 4.754809 4.974878 29 H 2.655769 4.194154 5.078243 4.580924 4.345249 30 H 2.622228 5.524779 6.278862 5.852124 5.957032 11 12 13 14 15 11 H 0.000000 12 H 1.774345 0.000000 13 C 2.188710 2.149782 0.000000 14 H 2.468140 2.437348 1.102475 0.000000 15 H 2.544480 3.082488 1.105916 1.778004 0.000000 16 C 3.521086 2.800038 1.549986 2.208613 2.158974 17 H 4.214539 3.306311 2.212516 2.373664 2.895964 18 H 4.217025 3.822463 2.200822 2.927854 2.233128 19 C 5.344699 5.355571 4.884831 5.986823 4.643680 20 H 6.074676 5.973647 5.801336 6.900566 5.658387 21 H 4.840889 5.190373 4.735305 5.812450 4.373144 22 C 6.319960 6.393059 5.457896 6.517366 5.022493 23 H 6.822192 7.130926 6.133551 7.174459 5.551905 24 H 7.187272 7.051402 6.231233 7.284907 5.908699 25 C 6.028818 6.080634 4.719053 5.677920 4.202685 26 H 5.319079 5.628181 4.078474 4.996275 3.377196 27 H 7.018656 7.113677 5.613824 6.498744 5.018706 28 C 5.872505 5.494816 4.255952 5.154966 4.069562 29 H 5.226239 4.855184 3.365854 4.154653 3.211229 30 H 6.876671 6.402631 5.116981 5.914322 4.952189 16 17 18 19 20 16 C 0.000000 17 H 1.095310 0.000000 18 H 1.167425 1.788980 0.000000 19 C 4.555744 5.565062 4.163486 0.000000 20 H 5.420946 6.400461 5.121292 1.105949 0.000000 21 H 4.766273 5.840813 4.448019 1.107641 1.774792 22 C 4.966467 5.871262 4.229861 1.543624 2.184500 23 H 5.833209 6.765498 5.061481 2.196074 2.670193 24 H 5.518569 6.331161 4.788287 2.151449 2.340910 25 C 4.117909 4.894314 3.148952 2.586934 3.493338 26 H 3.803688 4.636897 2.855607 2.868215 3.921228 27 H 4.978395 5.634054 3.906269 3.510678 4.296568 28 C 3.207205 3.806357 2.298829 3.086198 3.890754 29 H 2.293002 2.808572 1.238908 3.730753 4.653252 30 H 3.925006 4.285405 2.986522 3.999692 4.679818 21 22 23 24 25 21 H 0.000000 22 C 2.192368 0.000000 23 H 2.422588 1.101230 0.000000 24 H 3.047029 1.113164 1.774340 0.000000 25 C 3.082077 1.543555 2.189347 2.154147 0.000000 26 H 2.981007 2.194216 2.571662 3.086415 1.104261 27 H 3.992551 2.151682 2.446234 2.469059 1.103421 28 C 3.809313 2.561850 3.518069 2.758075 1.551707 29 H 4.233838 3.430897 4.303971 3.834601 2.215340 30 H 4.801475 3.227235 4.106503 3.124196 2.192721 26 27 28 29 30 26 H 0.000000 27 H 1.778981 0.000000 28 C 2.170646 2.200090 0.000000 29 H 2.290582 2.856721 1.157584 0.000000 30 H 2.948743 2.333502 1.100070 1.777888 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 -0.609192 0.662382 0.604531 2 6 0 0.726276 0.702660 0.698745 3 6 0 -1.160298 -0.614898 1.132591 4 1 0 -0.853282 -1.026633 2.081818 5 6 0 1.241088 -0.622727 1.193540 6 1 0 0.885713 -1.018731 2.130294 7 6 0 -1.647200 1.581474 0.044350 8 1 0 -2.009774 2.251025 0.852068 9 1 0 -1.243207 2.231522 -0.752051 10 6 0 -2.832159 0.732484 -0.460457 11 1 0 -3.432914 1.279676 -1.203423 12 1 0 -3.493785 0.572069 0.422581 13 6 0 -2.457910 -0.668731 -0.994790 14 1 0 -3.393569 -1.187477 -1.261051 15 1 0 -1.855538 -0.584469 -1.918423 16 6 0 -1.627867 -1.479027 0.033269 17 1 0 -2.106748 -2.426802 0.301781 18 1 0 -0.634156 -1.793580 -0.492542 19 6 0 1.754238 1.573162 0.050820 20 1 0 2.225166 2.260825 0.777780 21 1 0 1.294924 2.207148 -0.732736 22 6 0 2.822325 0.643507 -0.563758 23 1 0 3.386414 1.156717 -1.358193 24 1 0 3.553428 0.409119 0.242271 25 6 0 2.260336 -0.699574 -1.076463 26 1 0 1.521077 -0.534913 -1.880065 27 1 0 3.099819 -1.267778 -1.512296 28 6 0 1.579100 -1.508052 0.059352 29 1 0 0.585473 -1.948244 -0.339316 30 1 0 2.178532 -2.395434 0.311121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6512550 0.7186761 0.6268719 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 420.0259715929 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006005 -0.001325 0.001843 Ang= 0.74 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) = 0.141714809055 A.U. after 19 cycles NFock= 18 Conv=0.29D-08 -V/T= 1.0033 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 -0.012863782 0.011588307 0.012699145 2 6 0.012293872 -0.000942354 -0.001197905 3 6 0.053426938 -0.022056941 -0.010055221 4 1 -0.019055045 0.007414771 0.005907007 5 6 -0.064793496 -0.010408583 -0.021279707 6 1 0.023113118 0.002625803 0.010118307 7 6 0.004580612 -0.002101439 -0.003387842 8 1 0.001193711 0.001891637 -0.000896025 9 1 0.000458527 -0.001260512 0.000014189 10 6 -0.005008369 -0.003388738 0.004296311 11 1 0.002171370 0.000533891 -0.001059631 12 1 -0.002313865 0.000480038 -0.002220395 13 6 0.004396206 0.003707312 0.001757721 14 1 0.001021860 -0.002989149 0.000359915 15 1 -0.002269147 0.002442381 -0.001140160 16 6 -0.005607330 0.010160884 -0.000067818 17 1 -0.002650944 0.002053090 0.004299263 18 1 -0.007015834 -0.005348967 -0.003646570 19 6 -0.005240758 0.000141526 -0.001138050 20 1 -0.000780442 0.000069194 0.000388735 21 1 -0.000194047 0.000076336 0.000912258 22 6 0.003627846 -0.002260720 0.003416804 23 1 -0.001588231 0.000676929 -0.000915688 24 1 0.001839223 0.000492713 -0.001632397 25 6 -0.000600480 0.001184637 0.002061207 26 1 0.001633188 0.002052448 -0.000848884 27 1 -0.001595419 -0.002447972 -0.000739357 28 6 0.014813057 0.007098262 0.003552476 29 1 0.006476008 -0.002423750 -0.003689919 30 1 0.000531654 0.000938965 0.004132231 ------------------------------------------------------------------- Cartesian Forces: Max 0.064793496 RMS 0.010953447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014581721 RMS 0.003958077 Search for a saddle point. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00563 0.00021 0.00208 0.00281 0.00339 Eigenvalues --- 0.00921 0.01352 0.01422 0.01865 0.02291 Eigenvalues --- 0.02745 0.02866 0.03060 0.03076 0.03158 Eigenvalues --- 0.03167 0.03266 0.03371 0.03431 0.03527 Eigenvalues --- 0.03606 0.04183 0.04281 0.04420 0.04656 Eigenvalues --- 0.04871 0.05285 0.06027 0.06351 0.06667 Eigenvalues --- 0.06703 0.06844 0.06873 0.07073 0.07274 Eigenvalues --- 0.07393 0.07413 0.07579 0.07622 0.08368 Eigenvalues --- 0.08981 0.09546 0.09619 0.10086 0.12565 Eigenvalues --- 0.13031 0.14724 0.15340 0.15987 0.17210 Eigenvalues --- 0.17871 0.23519 0.24059 0.24609 0.24709 Eigenvalues --- 0.25026 0.25326 0.25377 0.25405 0.25418 Eigenvalues --- 0.25447 0.25454 0.25478 0.25663 0.26260 Eigenvalues --- 0.26364 0.27195 0.27451 0.27565 0.30530 Eigenvalues --- 0.31525 0.31684 0.33198 0.34687 0.34800 Eigenvalues --- 0.35037 0.35255 0.39460 0.41397 0.41950 Eigenvalues --- 0.48945 0.50121 0.67967 1.42071 Eigenvectors required to have negative eigenvalues: D28 D5 D30 D29 D7 1 -0.33644 0.32569 -0.30957 -0.30597 0.28597 D34 D36 D35 D17 D16 1 0.23726 0.23279 0.22615 -0.17865 0.16199 RFO step: Lambda0=3.658848764D-02 Lambda=-2.06684671D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13108797 RMS(Int)= 0.03478621 Iteration 2 RMS(Cart)= 0.03207269 RMS(Int)= 0.00377231 Iteration 3 RMS(Cart)= 0.00279962 RMS(Int)= 0.00212869 Iteration 4 RMS(Cart)= 0.00003260 RMS(Int)= 0.00212845 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00212845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53109 -0.01110 0.00000 -0.00303 -0.00303 2.52806 R2 2.81183 -0.00198 0.00000 -0.00993 -0.00724 2.80459 R3 2.82575 -0.00229 0.00000 0.01458 0.01561 2.84136 R4 2.84497 -0.00383 0.00000 0.00808 0.00845 2.85342 R5 2.82467 -0.00257 0.00000 0.01170 0.01249 2.83716 R6 2.03952 -0.00213 0.00000 0.00127 0.00127 2.04079 R7 2.78621 0.00069 0.00000 0.00409 0.00491 2.79112 R8 2.03584 -0.00119 0.00000 -0.00148 -0.00148 2.03436 R9 2.79298 0.00091 0.00000 0.00163 0.00250 2.79549 R10 2.09765 0.00012 0.00000 0.00221 0.00221 2.09986 R11 2.08729 -0.00054 0.00000 -0.00163 -0.00163 2.08566 R12 2.91517 -0.00018 0.00000 -0.00548 -0.00709 2.90808 R13 2.08069 -0.00006 0.00000 -0.00054 -0.00054 2.08015 R14 2.10705 -0.00030 0.00000 -0.00195 -0.00195 2.10511 R15 2.92082 -0.00271 0.00000 -0.01193 -0.01321 2.90761 R16 2.08338 0.00029 0.00000 -0.00204 -0.00204 2.08134 R17 2.08988 -0.00025 0.00000 0.00328 0.00328 2.09316 R18 2.92905 -0.00016 0.00000 -0.00807 -0.00957 2.91948 R19 2.06984 0.00049 0.00000 0.00333 0.00333 2.07316 R20 2.20611 -0.00284 0.00000 0.00010 0.00010 2.20621 R21 2.08994 -0.00003 0.00000 0.00146 0.00146 2.09140 R22 2.09314 -0.00054 0.00000 -0.00167 -0.00167 2.09147 R23 2.91703 -0.00068 0.00000 0.00129 0.00096 2.91799 R24 2.08102 0.00004 0.00000 -0.00013 -0.00013 2.08089 R25 2.10357 -0.00021 0.00000 -0.00015 -0.00015 2.10342 R26 2.91690 -0.00246 0.00000 -0.01138 -0.01268 2.90422 R27 2.08675 0.00000 0.00000 0.00130 0.00130 2.08805 R28 2.08516 0.00042 0.00000 -0.00146 -0.00146 2.08370 R29 2.93230 -0.00010 0.00000 -0.00016 -0.00051 2.93179 R30 2.18752 -0.00335 0.00000 -0.00451 -0.00451 2.18301 R31 2.07883 0.00047 0.00000 0.00246 0.00246 2.08129 A1 1.94996 -0.00291 0.00000 0.06781 0.06644 2.01640 A2 2.34620 -0.00391 0.00000 -0.07736 -0.07877 2.26742 A3 1.98609 0.00682 0.00000 0.00995 0.01271 1.99881 A4 1.91516 -0.00308 0.00000 0.03813 0.03477 1.94993 A5 2.30868 -0.00005 0.00000 -0.04666 -0.04712 2.26156 A6 2.00424 0.00373 0.00000 -0.02287 -0.02394 1.98029 A7 2.13442 0.00163 0.00000 -0.06716 -0.08337 2.05104 A8 1.93473 0.00260 0.00000 0.00125 -0.00855 1.92618 A9 2.12045 0.00327 0.00000 -0.05794 -0.07367 2.04678 A10 2.09046 0.00138 0.00000 -0.07624 -0.07658 2.01388 A11 1.93194 0.00508 0.00000 -0.01401 -0.01504 1.91690 A12 2.12060 0.00422 0.00000 0.03053 0.02558 2.14618 A13 1.90169 0.00076 0.00000 -0.01407 -0.01432 1.88736 A14 1.95837 -0.00104 0.00000 0.00241 0.00323 1.96160 A15 1.89393 -0.00038 0.00000 0.01361 0.01250 1.90643 A16 1.86412 -0.00049 0.00000 -0.00383 -0.00398 1.86014 A17 1.89565 -0.00209 0.00000 -0.00207 -0.00130 1.89435 A18 1.94862 0.00315 0.00000 0.00287 0.00268 1.95130 A19 1.94595 0.00057 0.00000 0.01007 0.01176 1.95771 A20 1.85024 -0.00083 0.00000 0.01058 0.01059 1.86084 A21 2.01093 0.00107 0.00000 -0.03749 -0.04038 1.97055 A22 1.85681 -0.00004 0.00000 -0.00192 -0.00249 1.85432 A23 1.92770 -0.00086 0.00000 0.00559 0.00589 1.93359 A24 1.86193 -0.00003 0.00000 0.01640 0.01781 1.87973 A25 1.88027 -0.00176 0.00000 0.01685 0.01723 1.89751 A26 1.93001 0.00042 0.00000 -0.01198 -0.01067 1.91934 A27 1.95444 0.00238 0.00000 -0.00921 -0.01226 1.94218 A28 1.87173 0.00006 0.00000 0.00089 0.00053 1.87226 A29 1.94840 -0.00062 0.00000 0.00742 0.00925 1.95765 A30 1.87768 -0.00055 0.00000 -0.00397 -0.00420 1.87348 A31 1.93689 0.00130 0.00000 0.03190 0.03092 1.96781 A32 2.05219 -0.00230 0.00000 -0.02317 -0.02229 2.02990 A33 1.79651 0.00410 0.00000 -0.01092 -0.01122 1.78530 A34 1.96149 0.00054 0.00000 -0.00421 -0.00413 1.95736 A35 1.87334 -0.00309 0.00000 -0.00807 -0.00733 1.86601 A36 1.82288 -0.00058 0.00000 0.01288 0.01264 1.83552 A37 1.94983 -0.00051 0.00000 -0.00420 -0.00441 1.94542 A38 1.93349 -0.00143 0.00000 -0.00232 -0.00289 1.93060 A39 1.87308 0.00186 0.00000 0.00800 0.00891 1.88199 A40 1.86051 0.00005 0.00000 0.00035 0.00058 1.86108 A41 1.91935 -0.00379 0.00000 -0.01845 -0.01934 1.90001 A42 1.92836 0.00382 0.00000 0.01659 0.01694 1.94530 A43 1.94012 0.00045 0.00000 0.00476 0.00505 1.94517 A44 1.86813 -0.00188 0.00000 -0.00204 -0.00213 1.86600 A45 1.98707 0.00252 0.00000 -0.00540 -0.00573 1.98134 A46 1.85883 0.00023 0.00000 -0.00141 -0.00145 1.85737 A47 1.93091 -0.00089 0.00000 0.00072 0.00089 1.93180 A48 1.87174 -0.00066 0.00000 0.00345 0.00346 1.87521 A49 1.93448 0.00146 0.00000 -0.00283 -0.00279 1.93169 A50 1.87787 -0.00107 0.00000 0.00821 0.00843 1.88629 A51 1.94988 -0.00036 0.00000 -0.00769 -0.00830 1.94157 A52 1.87410 -0.00045 0.00000 0.00204 0.00197 1.87607 A53 1.89280 -0.00045 0.00000 -0.00755 -0.00762 1.88518 A54 1.93353 0.00089 0.00000 0.00840 0.00877 1.94230 A55 1.92839 0.00235 0.00000 0.00824 0.00952 1.93791 A56 1.87105 0.00218 0.00000 0.01046 0.01020 1.88125 A57 2.01771 -0.00192 0.00000 -0.01670 -0.01718 2.00053 A58 1.89957 -0.00366 0.00000 -0.01386 -0.01475 1.88482 A59 1.92686 0.00070 0.00000 0.00577 0.00587 1.93273 A60 1.81295 -0.00001 0.00000 0.00548 0.00571 1.81866 D1 0.09289 0.00183 0.00000 0.09335 0.09376 0.18665 D2 2.85577 0.00447 0.00000 -0.01099 -0.01101 2.84476 D3 -2.99797 0.00155 0.00000 0.08113 0.08115 -2.91682 D4 -0.23510 0.00420 0.00000 -0.02321 -0.02362 -0.25871 D5 0.82688 0.00655 0.00000 -0.34816 -0.34605 0.48083 D6 -1.86834 -0.01111 0.00000 -0.05817 -0.06130 -1.92964 D7 -2.35430 0.00649 0.00000 -0.34180 -0.33860 -2.69290 D8 1.23367 -0.01116 0.00000 -0.05181 -0.05386 1.17981 D9 -1.61365 0.00302 0.00000 -0.03479 -0.03526 -1.64891 D10 0.44694 0.00228 0.00000 -0.04716 -0.04742 0.39953 D11 2.60839 0.00531 0.00000 -0.03213 -0.03262 2.57577 D12 1.57945 0.00296 0.00000 -0.04837 -0.04895 1.53050 D13 -2.64315 0.00221 0.00000 -0.06074 -0.06111 -2.70425 D14 -0.48170 0.00525 0.00000 -0.04570 -0.04631 -0.52802 D15 -0.99271 -0.00535 0.00000 -0.02471 -0.02899 -1.02171 D16 1.61254 0.01458 0.00000 -0.11630 -0.11688 1.49566 D17 2.45508 -0.00689 0.00000 0.06826 0.06609 2.52116 D18 -1.22285 0.01304 0.00000 -0.02333 -0.02180 -1.24465 D19 1.92836 -0.00355 0.00000 0.15804 0.15646 2.08482 D20 -0.14314 -0.00234 0.00000 0.16187 0.16049 0.01735 D21 -2.24966 -0.00732 0.00000 0.13798 0.13578 -2.11388 D22 -1.60680 -0.00197 0.00000 0.05923 0.05986 -1.54694 D23 2.60489 -0.00075 0.00000 0.06306 0.06388 2.66877 D24 0.49837 -0.00573 0.00000 0.03917 0.03917 0.53754 D25 -0.79151 0.00934 0.00000 0.15245 0.15347 -0.63804 D26 -3.08368 0.00943 0.00000 0.14823 0.14964 -2.93404 D27 1.20771 0.00848 0.00000 0.15103 0.15213 1.35984 D28 2.79232 -0.00766 0.00000 0.44265 0.44037 -3.05050 D29 0.50015 -0.00757 0.00000 0.43843 0.43654 0.93669 D30 -1.49165 -0.00852 0.00000 0.44124 0.43904 -1.05262 D31 0.69543 -0.00963 0.00000 -0.00046 -0.00046 0.69498 D32 -1.37205 -0.00783 0.00000 0.00543 0.00589 -1.36616 D33 2.89944 -0.00819 0.00000 0.00102 0.00179 2.90123 D34 -2.99324 0.00971 0.00000 -0.13227 -0.13412 -3.12736 D35 1.22246 0.01151 0.00000 -0.12637 -0.12778 1.09469 D36 -0.78923 0.01114 0.00000 -0.13078 -0.13187 -0.92111 D37 -2.76555 -0.00054 0.00000 0.03221 0.03174 -2.73381 D38 1.50405 -0.00030 0.00000 0.02336 0.02244 1.52649 D39 -0.55062 -0.00032 0.00000 0.01717 0.01640 -0.53422 D40 1.45266 -0.00005 0.00000 0.04254 0.04259 1.49525 D41 -0.56092 0.00018 0.00000 0.03369 0.03329 -0.52763 D42 -2.61560 0.00017 0.00000 0.02749 0.02725 -2.58835 D43 -0.59828 0.00000 0.00000 0.04683 0.04672 -0.55157 D44 -2.61187 0.00023 0.00000 0.03798 0.03742 -2.57445 D45 1.61664 0.00022 0.00000 0.03179 0.03138 1.64802 D46 3.08102 -0.00271 0.00000 0.10310 0.10184 -3.10033 D47 -1.16183 -0.00343 0.00000 0.10742 0.10657 -1.05526 D48 0.93205 -0.00225 0.00000 0.08808 0.08629 1.01834 D49 -0.97802 -0.00178 0.00000 0.09080 0.09015 -0.88787 D50 1.06232 -0.00250 0.00000 0.09512 0.09488 1.15720 D51 -3.12699 -0.00132 0.00000 0.07578 0.07460 -3.05239 D52 1.03291 -0.00227 0.00000 0.10044 0.10032 1.13323 D53 3.07325 -0.00299 0.00000 0.10476 0.10504 -3.10489 D54 -1.11605 -0.00181 0.00000 0.08541 0.08476 -1.03129 D55 -0.21300 -0.00199 0.00000 -0.17094 -0.17182 -0.38482 D56 2.12508 -0.00355 0.00000 -0.17785 -0.17835 1.94673 D57 -2.16361 -0.00579 0.00000 -0.16935 -0.16966 -2.33327 D58 -2.32296 -0.00097 0.00000 -0.19141 -0.19189 -2.51485 D59 0.01511 -0.00252 0.00000 -0.19832 -0.19842 -0.18331 D60 2.00961 -0.00477 0.00000 -0.18982 -0.18973 1.81987 D61 1.91121 -0.00035 0.00000 -0.19425 -0.19516 1.71605 D62 -2.03390 -0.00191 0.00000 -0.20116 -0.20169 -2.23559 D63 -0.03941 -0.00415 0.00000 -0.19266 -0.19300 -0.23241 D64 2.76812 0.00127 0.00000 -0.02047 -0.02024 2.74788 D65 -1.49180 0.00070 0.00000 -0.02082 -0.02055 -1.51235 D66 0.57333 0.00010 0.00000 -0.02107 -0.02102 0.55231 D67 -1.39072 -0.00043 0.00000 -0.03153 -0.03152 -1.42223 D68 0.63255 -0.00101 0.00000 -0.03188 -0.03183 0.60072 D69 2.69768 -0.00160 0.00000 -0.03213 -0.03230 2.66539 D70 0.65836 -0.00038 0.00000 -0.03234 -0.03260 0.62575 D71 2.68162 -0.00095 0.00000 -0.03269 -0.03292 2.64871 D72 -1.53643 -0.00155 0.00000 -0.03294 -0.03338 -1.56981 D73 1.07436 0.00343 0.00000 -0.02416 -0.02395 1.05041 D74 3.11859 0.00307 0.00000 -0.01842 -0.01813 3.10046 D75 -1.03873 0.00324 0.00000 -0.00730 -0.00681 -1.04553 D76 -1.12528 0.00157 0.00000 -0.02692 -0.02696 -1.15224 D77 0.91895 0.00120 0.00000 -0.02118 -0.02114 0.89781 D78 3.04482 0.00138 0.00000 -0.01006 -0.00982 3.03500 D79 3.13742 0.00214 0.00000 -0.02757 -0.02767 3.10975 D80 -1.10153 0.00178 0.00000 -0.02184 -0.02185 -1.12338 D81 1.02433 0.00195 0.00000 -0.01071 -0.01052 1.01381 D82 0.33323 0.00311 0.00000 0.02092 0.02103 0.35426 D83 2.38324 0.00493 0.00000 0.03010 0.03000 2.41324 D84 -1.92068 0.00326 0.00000 0.03204 0.03171 -1.88897 D85 -1.80389 0.00181 0.00000 0.03463 0.03489 -1.76900 D86 0.24611 0.00363 0.00000 0.04381 0.04386 0.28997 D87 2.22538 0.00197 0.00000 0.04576 0.04557 2.27095 D88 2.42669 0.00212 0.00000 0.03188 0.03209 2.45878 D89 -1.80649 0.00394 0.00000 0.04107 0.04106 -1.76543 D90 0.17278 0.00228 0.00000 0.04301 0.04277 0.21555 Item Value Threshold Converged? Maximum Force 0.014582 0.000450 NO RMS Force 0.003958 0.000300 NO Maximum Displacement 0.584398 0.001800 NO RMS Displacement 0.139621 0.001200 NO Predicted change in Energy= 1.681693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626028 0.492298 0.726355 2 6 0 0.699532 0.510011 0.905963 3 6 0 -1.323377 -0.717980 1.227912 4 1 0 -0.871874 -1.247788 2.053571 5 6 0 1.220761 -0.834344 1.354314 6 1 0 0.798226 -1.211191 2.269946 7 6 0 -1.521735 1.494335 0.052263 8 1 0 -1.924144 2.177456 0.830834 9 1 0 -0.976836 2.126348 -0.670069 10 6 0 -2.700066 0.757213 -0.608323 11 1 0 -3.144135 1.337642 -1.431486 12 1 0 -3.492441 0.662243 0.168891 13 6 0 -2.332011 -0.661357 -1.076946 14 1 0 -3.207480 -1.107520 -1.574507 15 1 0 -1.517327 -0.612903 -1.825836 16 6 0 -1.825976 -1.526553 0.098702 17 1 0 -2.526961 -2.331750 0.351374 18 1 0 -0.859090 -2.067591 -0.269282 19 6 0 1.742586 1.366464 0.248227 20 1 0 2.288275 1.981024 0.989426 21 1 0 1.274698 2.071650 -0.465006 22 6 0 2.745898 0.429970 -0.459363 23 1 0 3.282770 0.951464 -1.267054 24 1 0 3.512558 0.146519 0.296177 25 6 0 2.110320 -0.868717 -0.980276 26 1 0 1.314478 -0.646678 -1.713931 27 1 0 2.891007 -1.446100 -1.502755 28 6 0 1.481357 -1.689927 0.176002 29 1 0 0.467145 -2.103791 -0.190842 30 1 0 2.080455 -2.589946 0.385927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337790 0.000000 3 C 1.484125 2.388257 0.000000 4 H 2.202236 2.622246 1.079937 0.000000 5 C 2.359013 1.509963 2.549933 2.244776 0.000000 6 H 2.704265 2.198346 2.414600 1.684456 1.076537 7 C 1.503585 2.575213 2.513132 3.456413 3.826143 8 H 2.129737 3.109613 2.983645 3.786113 4.385818 9 H 2.177886 2.811874 3.436950 4.337514 4.206336 10 C 2.480560 3.729804 2.728228 3.801052 4.664535 11 H 3.422244 4.574104 3.822714 4.898290 5.615206 12 H 2.925059 4.259001 2.780536 3.750681 5.085202 13 C 2.737370 3.807136 2.516529 3.503718 4.308497 14 H 3.810155 4.902436 3.399285 4.317138 5.316196 15 H 2.920541 3.692983 3.061705 3.983653 4.202323 16 C 2.430964 3.343270 1.476994 2.193065 3.367243 17 H 3.424822 4.335139 2.195720 2.609935 4.158550 18 H 2.756564 3.233347 2.068479 2.463308 2.912515 19 C 2.569650 1.501363 3.834686 4.114484 2.517794 20 H 3.283088 2.166783 4.515032 4.641569 3.032989 21 H 2.743438 2.156175 4.171091 4.687181 3.428941 22 C 3.574870 2.461329 4.552328 4.713596 2.685881 23 H 4.411713 3.404409 5.498044 5.755374 3.783195 24 H 4.175225 2.901221 5.000175 4.925015 2.708151 25 C 3.500364 2.729306 4.085228 4.270995 2.498561 26 H 3.319310 2.929152 3.951937 4.397220 3.075407 27 H 4.593022 3.798796 5.074223 5.181318 3.365533 28 C 3.083191 2.446185 3.149243 3.042770 1.479308 29 H 2.962423 2.844107 2.671947 2.750110 2.137041 30 H 4.115965 3.433237 3.974830 3.646735 2.181510 6 7 8 9 10 6 H 0.000000 7 C 4.197643 0.000000 8 H 4.578785 1.111198 0.000000 9 H 4.788915 1.103685 1.775589 0.000000 10 C 4.939342 1.538891 2.165714 2.201787 0.000000 11 H 5.978241 2.204143 2.704026 2.428786 1.100770 12 H 5.131668 2.142349 2.278945 3.029146 1.113975 13 C 4.615451 2.564891 3.444537 3.126235 1.538640 14 H 5.553040 3.501110 4.268921 4.031338 2.160604 15 H 4.742907 2.822716 3.874209 3.021825 2.181381 16 C 3.420555 3.036525 3.776948 3.828281 2.545487 17 H 3.999180 3.967225 4.574517 4.829169 3.239240 18 H 3.150841 3.637280 4.512762 4.214691 3.388755 19 C 3.409321 3.272697 3.800270 2.969166 4.565306 20 H 3.748361 3.953645 4.219978 3.665514 5.379038 21 H 4.299307 2.901878 3.452968 2.261514 4.188917 22 C 3.733091 4.428016 5.150497 4.096443 5.457820 23 H 4.833260 5.011843 5.745968 4.458810 6.022124 24 H 3.620323 5.217299 5.828233 5.000801 6.307754 25 C 3.521764 4.454433 5.369934 4.312444 5.091346 26 H 4.056657 3.968310 4.994020 3.745590 4.394297 27 H 4.320670 5.525987 6.462312 5.330662 6.075746 28 C 2.253987 4.378744 5.194507 4.617630 4.907949 29 H 2.638528 4.118404 5.009107 4.495421 4.288456 30 H 2.663570 5.456048 6.242025 5.718880 5.919915 11 12 13 14 15 11 H 0.000000 12 H 1.771634 0.000000 13 C 2.186606 2.156531 0.000000 14 H 2.450161 2.500540 1.101397 0.000000 15 H 2.570339 3.083181 1.107652 1.778884 0.000000 16 C 3.504659 2.751883 1.544922 2.209925 2.152642 17 H 4.126007 3.151102 2.206426 2.381357 2.951955 18 H 4.262367 3.818184 2.190733 2.853119 2.229855 19 C 5.167428 5.282776 4.740304 5.826329 4.341275 20 H 5.982126 5.985744 5.709563 6.805599 5.397848 21 H 4.582460 5.011373 4.566415 5.606071 4.105373 22 C 6.038327 6.274196 5.230446 6.249011 4.596730 23 H 6.440597 6.931743 5.844921 6.815958 5.079411 24 H 6.979625 7.025111 6.057814 7.087382 5.511752 25 C 5.716722 5.920756 4.448218 5.356223 3.733662 26 H 4.888409 5.325858 3.701736 4.547518 2.834217 27 H 6.646597 6.927331 5.298778 6.108300 4.498001 28 C 5.757203 5.501947 4.143623 5.038718 3.762904 29 H 5.140428 4.843415 3.271248 4.050919 2.972218 30 H 6.784194 6.456083 5.032823 5.831222 4.663115 16 17 18 19 20 16 C 0.000000 17 H 1.097071 0.000000 18 H 1.167478 1.799108 0.000000 19 C 4.596362 5.649465 4.339270 0.000000 20 H 5.479374 6.495662 5.280296 1.106723 0.000000 21 H 4.783201 5.874438 4.660974 1.106756 1.775084 22 C 5.004144 6.007282 4.389747 1.544131 2.171216 23 H 5.839961 6.866715 5.221613 2.200106 2.672211 24 H 5.598046 6.528450 4.932883 2.150201 2.311898 25 C 4.134171 5.041640 3.280275 2.576913 3.468777 26 H 3.731256 4.675640 2.971599 2.843603 3.893742 27 H 4.982075 5.794528 3.996365 3.506469 4.280120 28 C 3.312269 4.063165 2.412177 3.068385 3.845602 29 H 2.382319 3.051333 1.329045 3.723197 4.625501 30 H 4.058757 4.614775 3.056645 3.973197 4.615318 21 22 23 24 25 21 H 0.000000 22 C 2.204445 0.000000 23 H 2.435252 1.101159 0.000000 24 H 3.048533 1.113082 1.773254 0.000000 25 C 3.099924 1.536847 2.184020 2.150886 0.000000 26 H 2.991772 2.186795 2.574476 3.082409 1.104949 27 H 4.007985 2.151595 2.440768 2.481716 1.102646 28 C 3.821396 2.548866 3.507770 2.740940 1.551438 29 H 4.261645 3.418299 4.291918 3.817804 2.201962 30 H 4.806643 3.205811 4.088948 3.089857 2.197734 26 27 28 29 30 26 H 0.000000 27 H 1.780201 0.000000 28 C 2.165194 2.205627 0.000000 29 H 2.271773 2.833511 1.155199 0.000000 30 H 2.961827 2.352126 1.101372 1.780950 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 -0.585280 0.570434 0.707807 2 6 0 0.745948 0.623026 0.829241 3 6 0 -1.222132 -0.682295 1.185003 4 1 0 -0.717645 -1.232604 1.965335 5 6 0 1.327477 -0.722025 1.193451 6 1 0 0.958714 -1.151652 2.109074 7 6 0 -1.540671 1.571399 0.119532 8 1 0 -1.927630 2.206785 0.944946 9 1 0 -1.048627 2.251375 -0.597158 10 6 0 -2.725074 0.826055 -0.520655 11 1 0 -3.223556 1.427042 -1.296557 12 1 0 -3.477956 0.671985 0.285801 13 6 0 -2.336056 -0.558258 -1.068152 14 1 0 -3.219413 -1.010385 -1.545998 15 1 0 -1.558202 -0.451146 -1.849410 16 6 0 -1.751023 -1.456891 0.044043 17 1 0 -2.415097 -2.294452 0.291150 18 1 0 -0.786007 -1.950031 -0.390193 19 6 0 1.731562 1.540359 0.165045 20 1 0 2.291650 2.139444 0.908169 21 1 0 1.210538 2.260385 -0.494505 22 6 0 2.729419 0.668246 -0.627446 23 1 0 3.212896 1.241310 -1.433919 24 1 0 3.537947 0.377128 0.080004 25 6 0 2.110298 -0.626419 -1.177384 26 1 0 1.275487 -0.398512 -1.864451 27 1 0 2.883449 -1.155146 -1.759203 28 6 0 1.559822 -1.516849 -0.032364 29 1 0 0.542912 -1.946862 -0.372171 30 1 0 2.194800 -2.405362 0.110348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5978580 0.7373652 0.6537717 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 421.3694507584 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999557 -0.028410 -0.002757 0.008397 Ang= -3.41 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) = 0.160118830775 A.U. after 20 cycles NFock= 19 Conv=0.29D-08 -V/T= 1.0037 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 -0.025811861 0.009086405 0.008725470 2 6 0.025480337 -0.000167764 -0.006367746 3 6 0.053421954 -0.010372945 -0.026405647 4 1 -0.017184021 0.003320084 0.015812174 5 6 -0.059398932 -0.005604998 -0.019106267 6 1 0.024963735 -0.002149676 0.011198813 7 6 0.002951358 -0.001445833 0.001402418 8 1 0.001401020 0.002058041 -0.000969760 9 1 0.000741092 -0.001620573 -0.000285056 10 6 -0.004683786 -0.002280591 0.004154617 11 1 0.002414237 0.001009355 -0.000686756 12 1 -0.001952226 -0.000006069 -0.002339370 13 6 0.002469207 0.002122089 0.001307140 14 1 0.000470477 -0.002978775 0.000718478 15 1 -0.002220838 0.001971650 -0.002237652 16 6 -0.004642231 0.004507376 0.001074758 17 1 -0.001737430 0.001495461 0.002906902 18 1 -0.002589993 -0.004027454 -0.001588412 19 6 -0.005105030 0.001943149 0.005181522 20 1 -0.001454479 0.000914711 0.000720077 21 1 0.000676200 -0.000555020 0.000136237 22 6 0.003770572 -0.000129679 0.003223976 23 1 -0.001808214 0.001249241 -0.000651031 24 1 0.001902074 0.000557697 -0.001693749 25 6 -0.001776541 -0.000489531 0.002377915 26 1 0.001586657 0.001863716 -0.001663766 27 1 -0.001576583 -0.002876013 -0.000290610 28 6 0.008077562 0.004245621 0.004532545 29 1 0.000942651 -0.002572448 -0.002441515 30 1 0.000673033 0.000932771 0.003254296 ------------------------------------------------------------------- Cartesian Forces: Max 0.059398932 RMS 0.010987544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015351788 RMS 0.003815654 Search for a saddle point. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00131 -0.00061 0.00219 0.00278 0.00339 Eigenvalues --- 0.00808 0.01375 0.01406 0.01814 0.02263 Eigenvalues --- 0.02752 0.02841 0.03061 0.03075 0.03158 Eigenvalues --- 0.03166 0.03232 0.03370 0.03394 0.03487 Eigenvalues --- 0.03613 0.04101 0.04183 0.04276 0.04376 Eigenvalues --- 0.04684 0.04828 0.06002 0.06015 0.06650 Eigenvalues --- 0.06666 0.06845 0.06871 0.07042 0.07250 Eigenvalues --- 0.07374 0.07407 0.07561 0.07618 0.08283 Eigenvalues --- 0.08926 0.09546 0.09618 0.10051 0.12536 Eigenvalues --- 0.12974 0.14708 0.15421 0.16000 0.17234 Eigenvalues --- 0.17924 0.23496 0.24081 0.24608 0.24712 Eigenvalues --- 0.25030 0.25316 0.25375 0.25405 0.25418 Eigenvalues --- 0.25447 0.25453 0.25477 0.25646 0.26264 Eigenvalues --- 0.26363 0.27195 0.27454 0.27572 0.30507 Eigenvalues --- 0.31499 0.31692 0.33066 0.34716 0.34790 Eigenvalues --- 0.35057 0.35262 0.39377 0.41435 0.41941 Eigenvalues --- 0.48952 0.50117 0.67895 1.41517 Eigenvectors required to have negative eigenvalues: D62 D59 D63 D61 D60 1 0.21194 0.20828 0.20337 0.20086 0.19971 D58 D56 D57 D55 D27 1 0.19720 0.19509 0.18652 0.18401 -0.17166 RFO step: Lambda0=8.647184385D-04 Lambda=-4.37787023D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.09998398 RMS(Int)= 0.01525890 Iteration 2 RMS(Cart)= 0.01402000 RMS(Int)= 0.00434427 Iteration 3 RMS(Cart)= 0.00029993 RMS(Int)= 0.00433489 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00433489 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00433489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52806 -0.00327 0.00000 -0.01695 -0.01695 2.51110 R2 2.80459 -0.01082 0.00000 -0.00290 -0.00072 2.80387 R3 2.84136 -0.00404 0.00000 -0.02198 -0.02226 2.81911 R4 2.85342 -0.00437 0.00000 -0.02379 -0.02232 2.83110 R5 2.83716 -0.00636 0.00000 -0.02034 -0.01932 2.81785 R6 2.04079 0.00328 0.00000 -0.00340 -0.00340 2.03738 R7 2.79112 -0.00033 0.00000 -0.00532 -0.00384 2.78728 R8 2.03436 0.00048 0.00000 0.00259 0.00259 2.03695 R9 2.79549 -0.00493 0.00000 -0.00858 -0.00637 2.78912 R10 2.09986 0.00008 0.00000 0.00034 0.00034 2.10020 R11 2.08566 -0.00038 0.00000 0.00114 0.00114 2.08680 R12 2.90808 0.00135 0.00000 0.00361 0.00124 2.90933 R13 2.08015 0.00007 0.00000 0.00180 0.00180 2.08196 R14 2.10511 -0.00024 0.00000 -0.00106 -0.00106 2.10404 R15 2.90761 0.00114 0.00000 0.00335 0.00252 2.91013 R16 2.08134 0.00051 0.00000 0.00655 0.00655 2.08789 R17 2.09316 -0.00003 0.00000 -0.00387 -0.00387 2.08929 R18 2.91948 0.00073 0.00000 0.00620 0.00616 2.92563 R19 2.07316 0.00068 0.00000 0.00586 0.00586 2.07902 R20 2.20621 0.00022 0.00000 -0.02561 -0.02561 2.18061 R21 2.09140 0.00027 0.00000 0.00325 0.00325 2.09465 R22 2.09147 -0.00073 0.00000 -0.00143 -0.00143 2.09003 R23 2.91799 -0.00001 0.00000 -0.00143 -0.00295 2.91503 R24 2.08089 0.00019 0.00000 0.00153 0.00153 2.08242 R25 2.10342 0.00002 0.00000 -0.00014 -0.00014 2.10328 R26 2.90422 0.00407 0.00000 0.00696 0.00436 2.90858 R27 2.08805 0.00034 0.00000 -0.00131 -0.00131 2.08675 R28 2.08370 0.00053 0.00000 0.00507 0.00507 2.08876 R29 2.93179 0.00083 0.00000 0.00093 0.00053 2.93232 R30 2.18301 0.00087 0.00000 -0.01945 -0.01945 2.16356 R31 2.08129 0.00022 0.00000 0.00414 0.00414 2.08543 A1 2.01640 -0.01535 0.00000 -0.09712 -0.09841 1.91799 A2 2.26742 0.00699 0.00000 0.02608 0.02402 2.29144 A3 1.99881 0.00831 0.00000 0.06879 0.07000 2.06881 A4 1.94993 -0.01428 0.00000 -0.07963 -0.07989 1.87004 A5 2.26156 0.00522 0.00000 0.00951 0.01046 2.27201 A6 1.98029 0.00955 0.00000 0.06866 0.06857 2.04886 A7 2.05104 0.00445 0.00000 0.09361 0.06743 2.11848 A8 1.92618 0.00424 0.00000 0.05285 0.03920 1.96538 A9 2.04678 0.00321 0.00000 0.10459 0.08077 2.12755 A10 2.01388 0.00777 0.00000 0.10519 0.08161 2.09548 A11 1.91690 0.00136 0.00000 0.06857 0.05284 1.96974 A12 2.14618 0.00097 0.00000 0.05585 0.02889 2.17508 A13 1.88736 0.00109 0.00000 0.01978 0.02011 1.90747 A14 1.96160 0.00019 0.00000 -0.01650 -0.01482 1.94678 A15 1.90643 -0.00301 0.00000 -0.00530 -0.00837 1.89806 A16 1.86014 -0.00080 0.00000 -0.00710 -0.00748 1.85265 A17 1.89435 -0.00010 0.00000 0.00000 0.00248 1.89684 A18 1.95130 0.00267 0.00000 0.01015 0.00932 1.96061 A19 1.95771 0.00017 0.00000 -0.01108 -0.00915 1.94856 A20 1.86084 -0.00071 0.00000 -0.00297 -0.00142 1.85941 A21 1.97055 0.00122 0.00000 0.03138 0.02564 1.99620 A22 1.85432 0.00010 0.00000 0.00007 -0.00088 1.85344 A23 1.93359 -0.00096 0.00000 -0.01132 -0.00986 1.92373 A24 1.87973 0.00013 0.00000 -0.00759 -0.00562 1.87411 A25 1.89751 -0.00078 0.00000 -0.02491 -0.02433 1.87317 A26 1.91934 0.00029 0.00000 0.01269 0.01189 1.93123 A27 1.94218 0.00124 0.00000 0.02925 0.02867 1.97085 A28 1.87226 -0.00029 0.00000 -0.00365 -0.00355 1.86872 A29 1.95765 -0.00046 0.00000 -0.02474 -0.02447 1.93318 A30 1.87348 -0.00002 0.00000 0.01143 0.01092 1.88441 A31 1.96781 -0.00144 0.00000 -0.00295 -0.00035 1.96747 A32 2.02990 -0.00041 0.00000 -0.01194 -0.01328 2.01662 A33 1.78530 0.00175 0.00000 0.03713 0.03663 1.82193 A34 1.95736 0.00079 0.00000 -0.01008 -0.01195 1.94541 A35 1.86601 0.00038 0.00000 0.00605 0.00606 1.87206 A36 1.83552 -0.00084 0.00000 -0.01222 -0.01178 1.82374 A37 1.94542 0.00028 0.00000 -0.00325 -0.00316 1.94226 A38 1.93060 0.00124 0.00000 -0.00630 -0.00561 1.92499 A39 1.88199 -0.00350 0.00000 0.00755 0.00600 1.88799 A40 1.86108 -0.00077 0.00000 -0.00500 -0.00520 1.85589 A41 1.90001 0.00139 0.00000 -0.00974 -0.00913 1.89089 A42 1.94530 0.00147 0.00000 0.01664 0.01692 1.96223 A43 1.94517 0.00011 0.00000 -0.00906 -0.00710 1.93807 A44 1.86600 0.00000 0.00000 -0.00598 -0.00450 1.86150 A45 1.98134 -0.00054 0.00000 0.02863 0.02289 2.00423 A46 1.85737 -0.00025 0.00000 0.00077 -0.00016 1.85721 A47 1.93180 0.00024 0.00000 -0.00642 -0.00484 1.92696 A48 1.87521 0.00047 0.00000 -0.00975 -0.00788 1.86733 A49 1.93169 -0.00045 0.00000 0.01003 0.00894 1.94063 A50 1.88629 -0.00015 0.00000 -0.01506 -0.01386 1.87244 A51 1.94157 0.00179 0.00000 0.01670 0.01606 1.95763 A52 1.87607 -0.00024 0.00000 -0.00608 -0.00610 1.86997 A53 1.88518 0.00017 0.00000 0.00862 0.00843 1.89361 A54 1.94230 -0.00121 0.00000 -0.01483 -0.01453 1.92777 A55 1.93791 -0.00052 0.00000 0.01386 0.01768 1.95559 A56 1.88125 0.00129 0.00000 -0.00186 -0.00199 1.87926 A57 2.00053 -0.00102 0.00000 -0.00727 -0.00953 1.99100 A58 1.88482 0.00007 0.00000 0.00115 -0.00106 1.88376 A59 1.93273 0.00058 0.00000 -0.00524 -0.00533 1.92740 A60 1.81866 -0.00029 0.00000 -0.00119 -0.00070 1.81796 D1 0.18665 -0.00070 0.00000 -0.03026 -0.02882 0.15783 D2 2.84476 0.00208 0.00000 -0.01994 -0.01742 2.82734 D3 -2.91682 0.00096 0.00000 0.04643 0.04391 -2.87291 D4 -0.25871 0.00375 0.00000 0.05675 0.05531 -0.20340 D5 0.48083 0.01012 0.00000 0.27674 0.27558 0.75641 D6 -1.92964 -0.00514 0.00000 -0.06023 -0.06437 -1.99402 D7 -2.69290 0.00878 0.00000 0.21178 0.21296 -2.47994 D8 1.17981 -0.00648 0.00000 -0.12518 -0.12699 1.05282 D9 -1.64891 0.00101 0.00000 0.06044 0.05815 -1.59075 D10 0.39953 0.00083 0.00000 0.05465 0.05286 0.45239 D11 2.57577 0.00219 0.00000 0.05214 0.04842 2.62419 D12 1.53050 0.00308 0.00000 0.13945 0.13903 1.66953 D13 -2.70425 0.00290 0.00000 0.13366 0.13374 -2.57051 D14 -0.52802 0.00426 0.00000 0.13115 0.12930 -0.39871 D15 -1.02171 -0.00726 0.00000 -0.16559 -0.17167 -1.19338 D16 1.49566 0.00608 0.00000 0.15294 0.15622 1.65188 D17 2.52116 -0.00958 0.00000 -0.16462 -0.17089 2.35028 D18 -1.24465 0.00376 0.00000 0.15391 0.15701 -1.08765 D19 2.08482 0.00003 0.00000 -0.07772 -0.07793 2.00690 D20 0.01735 0.00000 0.00000 -0.06528 -0.06585 -0.04850 D21 -2.11388 -0.00031 0.00000 -0.08681 -0.08720 -2.20108 D22 -1.54694 -0.00238 0.00000 -0.10007 -0.09915 -1.64610 D23 2.66877 -0.00241 0.00000 -0.08763 -0.08708 2.58169 D24 0.53754 -0.00273 0.00000 -0.10915 -0.10843 0.42911 D25 -0.63804 0.00729 0.00000 0.03076 0.03157 -0.60647 D26 -2.93404 0.00801 0.00000 0.06081 0.06243 -2.87161 D27 1.35984 0.00810 0.00000 0.05733 0.05963 1.41947 D28 -3.05050 -0.00850 0.00000 -0.30026 -0.30409 2.92860 D29 0.93669 -0.00778 0.00000 -0.27021 -0.27323 0.66346 D30 -1.05262 -0.00770 0.00000 -0.27369 -0.27603 -1.32865 D31 0.69498 -0.00702 0.00000 -0.08904 -0.09052 0.60445 D32 -1.36616 -0.00758 0.00000 -0.09719 -0.09818 -1.46434 D33 2.90123 -0.00749 0.00000 -0.09033 -0.09061 2.81062 D34 -3.12736 0.01046 0.00000 0.28020 0.27805 -2.84930 D35 1.09469 0.00990 0.00000 0.27205 0.27040 1.36509 D36 -0.92111 0.00999 0.00000 0.27892 0.27797 -0.64314 D37 -2.73381 -0.00065 0.00000 -0.04328 -0.04276 -2.77657 D38 1.52649 -0.00044 0.00000 -0.03572 -0.03607 1.49042 D39 -0.53422 -0.00083 0.00000 -0.04223 -0.04291 -0.57713 D40 1.49525 -0.00021 0.00000 -0.06401 -0.06356 1.43169 D41 -0.52763 0.00001 0.00000 -0.05646 -0.05688 -0.58451 D42 -2.58835 -0.00039 0.00000 -0.06297 -0.06371 -2.65206 D43 -0.55157 -0.00073 0.00000 -0.06124 -0.06140 -0.61297 D44 -2.57445 -0.00051 0.00000 -0.05369 -0.05471 -2.62916 D45 1.64802 -0.00090 0.00000 -0.06020 -0.06155 1.58647 D46 -3.10033 -0.00238 0.00000 -0.08297 -0.08267 3.10019 D47 -1.05526 -0.00302 0.00000 -0.09469 -0.09447 -1.14973 D48 1.01834 -0.00208 0.00000 -0.05390 -0.05356 0.96478 D49 -0.88787 -0.00198 0.00000 -0.08225 -0.08281 -0.97068 D50 1.15720 -0.00261 0.00000 -0.09396 -0.09460 1.06260 D51 -3.05239 -0.00167 0.00000 -0.05317 -0.05369 -3.10608 D52 1.13323 -0.00230 0.00000 -0.09262 -0.09225 1.04098 D53 -3.10489 -0.00294 0.00000 -0.10433 -0.10404 3.07426 D54 -1.03129 -0.00199 0.00000 -0.06354 -0.06313 -1.09442 D55 -0.38482 -0.00167 0.00000 0.06250 0.06335 -0.32146 D56 1.94673 -0.00289 0.00000 0.03262 0.03282 1.97955 D57 -2.33327 -0.00327 0.00000 0.01626 0.01606 -2.31722 D58 -2.51485 -0.00122 0.00000 0.09124 0.09195 -2.42290 D59 -0.18331 -0.00244 0.00000 0.06137 0.06142 -0.12189 D60 1.81987 -0.00282 0.00000 0.04500 0.04466 1.86453 D61 1.71605 -0.00060 0.00000 0.10256 0.10335 1.81939 D62 -2.23559 -0.00182 0.00000 0.07269 0.07282 -2.16278 D63 -0.23241 -0.00219 0.00000 0.05632 0.05605 -0.17636 D64 2.74788 0.00026 0.00000 0.02740 0.02735 2.77522 D65 -1.51235 0.00002 0.00000 0.02003 0.02085 -1.49150 D66 0.55231 0.00029 0.00000 0.02065 0.02142 0.57373 D67 -1.42223 -0.00066 0.00000 0.02229 0.02177 -1.40046 D68 0.60072 -0.00091 0.00000 0.01493 0.01527 0.61600 D69 2.66539 -0.00064 0.00000 0.01555 0.01584 2.68123 D70 0.62575 0.00012 0.00000 0.01992 0.01959 0.64535 D71 2.64871 -0.00013 0.00000 0.01256 0.01310 2.66181 D72 -1.56981 0.00014 0.00000 0.01318 0.01367 -1.55615 D73 1.05041 0.00201 0.00000 0.07487 0.07465 1.12506 D74 3.10046 0.00139 0.00000 0.06421 0.06403 -3.11869 D75 -1.04553 0.00091 0.00000 0.04626 0.04672 -0.99881 D76 -1.15224 0.00210 0.00000 0.06977 0.07009 -1.08215 D77 0.89781 0.00147 0.00000 0.05912 0.05947 0.95728 D78 3.03500 0.00100 0.00000 0.04117 0.04216 3.07716 D79 3.10975 0.00201 0.00000 0.07784 0.07726 -3.09617 D80 -1.12338 0.00138 0.00000 0.06718 0.06664 -1.05674 D81 1.01381 0.00090 0.00000 0.04923 0.04933 1.06314 D82 0.35426 0.00113 0.00000 -0.00308 -0.00493 0.34933 D83 2.41324 0.00244 0.00000 0.00329 0.00223 2.41546 D84 -1.88897 0.00244 0.00000 -0.00020 -0.00194 -1.89090 D85 -1.76900 0.00046 0.00000 -0.03156 -0.03223 -1.80123 D86 0.28997 0.00177 0.00000 -0.02519 -0.02507 0.26490 D87 2.27095 0.00177 0.00000 -0.02868 -0.02923 2.24172 D88 2.45878 0.00134 0.00000 -0.02094 -0.02162 2.43716 D89 -1.76543 0.00264 0.00000 -0.01457 -0.01447 -1.77990 D90 0.21555 0.00264 0.00000 -0.01806 -0.01863 0.19692 Item Value Threshold Converged? Maximum Force 0.015352 0.000450 NO RMS Force 0.003816 0.000300 NO Maximum Displacement 0.488897 0.001800 NO RMS Displacement 0.106043 0.001200 NO Predicted change in Energy=-3.895176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631093 0.533998 0.687280 2 6 0 0.686434 0.522421 0.859752 3 6 0 -1.214082 -0.743927 1.165324 4 1 0 -0.897186 -1.193416 2.092640 5 6 0 1.066885 -0.869459 1.262723 6 1 0 0.766903 -1.254398 2.223826 7 6 0 -1.526942 1.517616 0.012420 8 1 0 -1.877951 2.265085 0.756226 9 1 0 -0.989806 2.087747 -0.765965 10 6 0 -2.749517 0.769308 -0.549325 11 1 0 -3.243213 1.341605 -1.350909 12 1 0 -3.487281 0.698901 0.281598 13 6 0 -2.453442 -0.665340 -1.024345 14 1 0 -3.409834 -1.104497 -1.360759 15 1 0 -1.776040 -0.654799 -1.898059 16 6 0 -1.803126 -1.541909 0.073641 17 1 0 -2.473479 -2.355291 0.388947 18 1 0 -0.902300 -2.079896 -0.406599 19 6 0 1.745093 1.371153 0.241369 20 1 0 2.249264 2.002220 1.000454 21 1 0 1.298633 2.066139 -0.494090 22 6 0 2.798670 0.440039 -0.393073 23 1 0 3.383301 0.970109 -1.162211 24 1 0 3.514335 0.170341 0.415551 25 6 0 2.240040 -0.878445 -0.957457 26 1 0 1.552465 -0.691926 -1.801162 27 1 0 3.095673 -1.453886 -1.355586 28 6 0 1.485885 -1.703114 0.119112 29 1 0 0.540269 -2.131687 -0.363531 30 1 0 2.072030 -2.594192 0.402417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328819 0.000000 3 C 1.483743 2.304121 0.000000 4 H 2.242722 2.640448 1.078137 0.000000 5 C 2.276830 1.498152 2.286494 2.156684 0.000000 6 H 2.741118 2.241485 2.303326 1.670366 1.077908 7 C 1.491806 2.570490 2.557664 3.474710 3.740230 8 H 2.134495 3.102204 3.108413 3.835249 4.330585 9 H 2.157483 2.811224 3.434902 4.352727 4.134080 10 C 2.464200 3.721856 2.754534 3.776691 4.531446 11 H 3.410222 4.582599 3.846848 4.877315 5.504255 12 H 2.889564 4.217263 2.833753 3.683658 4.915566 13 C 2.772909 3.849600 2.517307 3.523690 4.202980 14 H 3.821064 4.935276 3.366368 4.271683 5.194123 15 H 3.067266 3.880097 3.115775 4.121671 4.256624 16 C 2.461626 3.328264 1.474964 2.240208 3.178532 17 H 3.439677 4.299760 2.187541 2.595616 3.937684 18 H 2.846501 3.301481 2.086376 2.651805 2.851225 19 C 2.558501 1.491141 3.752862 4.121391 2.554109 20 H 3.248109 2.156859 4.423039 4.615746 3.116624 21 H 2.732569 2.142601 4.118721 4.705050 3.428970 22 C 3.597120 2.457214 4.464590 4.744081 2.730482 23 H 4.441415 3.400272 5.430586 5.796332 3.824932 24 H 4.170210 2.884145 4.874010 4.912635 2.790860 25 C 3.597716 2.770986 4.056508 4.386854 2.511090 26 H 3.530320 3.050428 4.056665 4.627524 3.107201 27 H 4.691883 3.823342 5.043116 5.282143 3.363492 28 C 3.131946 2.478039 3.050315 3.135863 1.475937 29 H 3.095508 2.926103 2.709433 2.996566 2.124911 30 H 4.144104 3.441266 3.847602 3.692597 2.173741 6 7 8 9 10 6 H 0.000000 7 C 4.223281 0.000000 8 H 4.640674 1.111380 0.000000 9 H 4.816098 1.104285 1.771247 0.000000 10 C 4.914363 1.539550 2.168280 2.209479 0.000000 11 H 5.966489 2.198916 2.675214 2.444735 1.101724 12 H 5.068107 2.141421 2.295244 3.043627 1.113411 13 C 4.611749 2.588162 3.476925 3.128654 1.539974 14 H 5.506074 3.508046 4.264080 4.049783 2.146064 15 H 4.880166 2.903682 3.947320 3.069423 2.189708 16 C 3.363184 3.072576 3.868427 3.813244 2.573999 17 H 3.883146 4.004637 4.673053 4.824489 3.274091 18 H 3.222859 3.675303 4.602490 4.184023 3.398610 19 C 3.432275 3.283303 3.767047 3.001316 4.603144 20 H 3.781480 3.933292 4.142783 3.690410 5.376774 21 H 4.323860 2.922550 3.419584 2.304633 4.251158 22 C 3.721204 4.476217 5.149997 4.148077 5.560146 23 H 4.822781 5.078386 5.747881 4.531025 6.166637 24 H 3.584427 5.233749 5.794891 5.035842 6.365971 25 C 3.525909 4.568580 5.456770 4.389403 5.270422 26 H 4.139325 4.201655 5.201144 3.906578 4.712680 27 H 4.274945 5.663023 6.559530 5.438929 6.305466 28 C 2.268943 4.411532 5.240984 4.613354 4.949577 29 H 2.741426 4.210952 5.141327 4.506296 4.390101 30 H 2.610735 5.478290 6.272169 5.714937 5.955356 11 12 13 14 15 11 H 0.000000 12 H 1.771360 0.000000 13 C 2.181332 2.153013 0.000000 14 H 2.451791 2.440406 1.104862 0.000000 15 H 2.537242 3.084113 1.105604 1.777696 0.000000 16 C 3.523897 2.810846 1.548179 2.197805 2.162245 17 H 4.157720 3.219847 2.203119 2.345787 2.934023 18 H 4.251854 3.857131 2.188292 2.854742 2.240263 19 C 5.236355 5.275536 4.834980 5.938765 4.591298 20 H 6.011042 5.926496 5.773312 6.874039 5.627095 21 H 4.678402 5.037460 4.671211 5.742274 4.339153 22 C 6.183415 6.327352 5.404170 6.470513 4.938788 23 H 6.639601 7.025883 6.063107 7.105638 5.458992 24 H 7.082139 7.022816 6.195645 7.261171 5.832814 25 C 5.928700 6.068401 4.698793 5.668759 4.130817 26 H 5.228432 5.627729 4.080618 4.998858 3.330123 27 H 6.927933 7.116892 5.614642 6.514885 4.966529 28 C 5.813402 5.525257 4.231166 5.149410 3.975940 29 H 5.230049 4.964835 3.398405 4.201535 3.146627 30 H 6.842256 6.462585 5.122111 5.948010 4.884781 16 17 18 19 20 16 C 0.000000 17 H 1.100173 0.000000 18 H 1.153927 1.782509 0.000000 19 C 4.593901 5.630676 4.397533 0.000000 20 H 5.462756 6.454932 5.345636 1.108442 0.000000 21 H 4.791789 5.878573 4.694824 1.105998 1.772412 22 C 5.032144 6.018387 4.477437 1.542568 2.164295 23 H 5.893776 6.911312 5.314119 2.194219 2.651115 24 H 5.596793 6.498726 5.024556 2.145345 2.301802 25 C 4.224990 5.119681 3.408993 2.596699 3.483063 26 H 3.936668 4.875611 3.145972 2.909525 3.948797 27 H 5.103790 5.905199 4.156471 3.514993 4.267552 28 C 3.293273 4.021779 2.474220 3.087597 3.884458 29 H 2.455699 3.114305 1.444141 3.753318 4.676570 30 H 4.028924 4.551802 3.125004 3.982058 4.638541 21 22 23 24 25 21 H 0.000000 22 C 2.214615 0.000000 23 H 2.448164 1.101971 0.000000 24 H 3.054641 1.113007 1.773734 0.000000 25 C 3.125945 1.539155 2.183145 2.146842 0.000000 26 H 3.062645 2.194786 2.553934 3.083221 1.104258 27 H 4.045010 2.145132 2.448647 2.439327 1.105327 28 C 3.823395 2.564926 3.519673 2.777106 1.551718 29 H 4.267775 3.422722 4.282740 3.840751 2.193760 30 H 4.808384 3.219840 4.107522 3.118182 2.195740 26 27 28 29 30 26 H 0.000000 27 H 1.777810 0.000000 28 C 2.171264 2.197332 0.000000 29 H 2.272495 2.823770 1.144906 0.000000 30 H 2.957080 2.332106 1.103561 1.773945 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 -0.597697 0.626443 0.662384 2 6 0 0.725235 0.656494 0.783668 3 6 0 -1.118356 -0.680429 1.134076 4 1 0 -0.750428 -1.138022 2.038297 5 6 0 1.167600 -0.729611 1.140714 6 1 0 0.918637 -1.144581 2.103887 7 6 0 -1.551778 1.592601 0.044521 8 1 0 -1.898146 2.311905 0.817693 9 1 0 -1.065004 2.196940 -0.741145 10 6 0 -2.769724 0.814656 -0.486160 11 1 0 -3.313392 1.386268 -1.255239 12 1 0 -3.471528 0.701655 0.370804 13 6 0 -2.444658 -0.598766 -1.003935 14 1 0 -3.398280 -1.063374 -1.312909 15 1 0 -1.802812 -0.546762 -1.902651 16 6 0 -1.722755 -1.475212 0.048470 17 1 0 -2.352603 -2.317520 0.371252 18 1 0 -0.823970 -1.971833 -0.477934 19 6 0 1.729790 1.553772 0.143931 20 1 0 2.241961 2.185799 0.896836 21 1 0 1.231783 2.248216 -0.558186 22 6 0 2.788232 0.672800 -0.551127 23 1 0 3.324141 1.238549 -1.330273 24 1 0 3.543718 0.411014 0.223144 25 6 0 2.252333 -0.652020 -1.122670 26 1 0 1.526307 -0.471650 -1.934914 27 1 0 3.110463 -1.189327 -1.566134 28 6 0 1.569058 -1.524361 -0.036399 29 1 0 0.620103 -1.974973 -0.491637 30 1 0 2.195379 -2.400513 0.204281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6222367 0.7296971 0.6354592 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 420.3444450367 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008941 0.003136 -0.001457 Ang= 1.10 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) = 0.124651176450 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0029 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 -0.027442529 0.009866626 0.007485120 2 6 0.028314090 -0.000982676 -0.008427258 3 6 0.053020028 -0.012091915 -0.014872984 4 1 -0.023569715 0.005132441 0.010553509 5 6 -0.057112250 -0.004783304 -0.010673645 6 1 0.025174762 0.000558330 0.006655891 7 6 -0.001480869 -0.001411199 0.002192342 8 1 0.001139384 0.001313863 -0.000939914 9 1 -0.000108376 -0.001444713 -0.001167186 10 6 -0.003755183 -0.001666381 0.004167185 11 1 0.002135221 0.000881802 -0.000838599 12 1 -0.001812752 0.000031761 -0.001603446 13 6 0.000776870 0.001277847 0.001844441 14 1 0.001245842 -0.002913041 -0.000325760 15 1 -0.001333442 0.002448866 -0.000776491 16 6 0.000369228 -0.000170937 -0.004767440 17 1 -0.001342931 0.002458187 0.003315987 18 1 -0.003256101 -0.001415477 -0.000026904 19 6 0.000351953 0.001397504 0.006045873 20 1 -0.001475412 0.001390346 0.000299059 21 1 0.001316499 -0.000854350 -0.001173568 22 6 0.003420686 -0.001138933 0.002855200 23 1 -0.001689815 0.000841706 -0.000820246 24 1 0.001997835 0.000576012 -0.001379663 25 6 -0.000810503 0.000586305 0.003257315 26 1 0.001119908 0.002412736 -0.000258843 27 1 -0.001995991 -0.002479772 -0.000840344 28 6 0.004882350 -0.000700224 -0.002357094 29 1 0.001268050 -0.000756437 -0.000474467 30 1 0.000653162 0.001635030 0.003051930 ------------------------------------------------------------------- Cartesian Forces: Max 0.057112250 RMS 0.010552786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021605266 RMS 0.003995488 Search for a saddle point. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00175 -0.00152 0.00225 0.00289 0.00346 Eigenvalues --- 0.01099 0.01354 0.01455 0.01872 0.02327 Eigenvalues --- 0.02748 0.02888 0.03060 0.03077 0.03159 Eigenvalues --- 0.03167 0.03278 0.03371 0.03443 0.03557 Eigenvalues --- 0.03618 0.04193 0.04287 0.04435 0.04686 Eigenvalues --- 0.05280 0.05792 0.06258 0.06506 0.06672 Eigenvalues --- 0.06846 0.06849 0.06898 0.07115 0.07298 Eigenvalues --- 0.07404 0.07445 0.07591 0.07623 0.08492 Eigenvalues --- 0.09009 0.09550 0.09620 0.10082 0.12625 Eigenvalues --- 0.13030 0.14780 0.15469 0.16003 0.17254 Eigenvalues --- 0.17966 0.23532 0.24088 0.24619 0.24711 Eigenvalues --- 0.25036 0.25323 0.25378 0.25405 0.25418 Eigenvalues --- 0.25447 0.25454 0.25478 0.25664 0.26259 Eigenvalues --- 0.26366 0.27201 0.27455 0.27575 0.30418 Eigenvalues --- 0.31543 0.31689 0.33043 0.34715 0.34814 Eigenvalues --- 0.35059 0.35273 0.39521 0.41416 0.41949 Eigenvalues --- 0.48963 0.50123 0.68133 1.41953 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D5 D7 1 -0.30433 -0.30363 -0.28455 0.22369 0.20558 D19 D20 D21 D35 D36 1 -0.19161 -0.18670 -0.18113 0.16711 0.16202 RFO step: Lambda0=1.408497404D-02 Lambda=-3.74456483D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16392190 RMS(Int)= 0.02463165 Iteration 2 RMS(Cart)= 0.03603193 RMS(Int)= 0.00317478 Iteration 3 RMS(Cart)= 0.00135291 RMS(Int)= 0.00294390 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00294390 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51110 0.00484 0.00000 0.01160 0.01160 2.52270 R2 2.80387 -0.00522 0.00000 -0.03682 -0.03612 2.76775 R3 2.81911 -0.00163 0.00000 -0.02097 -0.01882 2.80029 R4 2.83110 -0.00385 0.00000 -0.01832 -0.01605 2.81504 R5 2.81785 -0.00211 0.00000 -0.02494 -0.02210 2.79575 R6 2.03738 0.00001 0.00000 0.01433 0.01433 2.05171 R7 2.78728 0.00085 0.00000 0.00751 0.00568 2.79296 R8 2.03695 -0.00127 0.00000 -0.00459 -0.00459 2.03236 R9 2.78912 -0.00108 0.00000 0.00367 0.00429 2.79340 R10 2.10020 -0.00011 0.00000 0.00109 0.00109 2.10129 R11 2.08680 0.00002 0.00000 -0.00058 -0.00058 2.08622 R12 2.90933 0.00021 0.00000 0.00036 0.00202 2.91134 R13 2.08196 0.00011 0.00000 0.00144 0.00144 2.08340 R14 2.10404 0.00000 0.00000 -0.00435 -0.00435 2.09969 R15 2.91013 0.00175 0.00000 0.00760 0.00733 2.91746 R16 2.08789 0.00018 0.00000 0.00322 0.00322 2.09111 R17 2.08929 -0.00018 0.00000 -0.00073 -0.00073 2.08856 R18 2.92563 -0.00006 0.00000 -0.00400 -0.00636 2.91927 R19 2.07902 -0.00005 0.00000 0.00676 0.00676 2.08578 R20 2.18061 -0.00187 0.00000 -0.01531 -0.01531 2.16529 R21 2.09465 0.00033 0.00000 0.00157 0.00157 2.09622 R22 2.09003 -0.00029 0.00000 -0.00386 -0.00386 2.08617 R23 2.91503 0.00020 0.00000 0.00381 0.00345 2.91848 R24 2.08242 0.00008 0.00000 -0.00092 -0.00092 2.08151 R25 2.10328 0.00014 0.00000 -0.00083 -0.00083 2.10245 R26 2.90858 0.00334 0.00000 0.01469 0.01196 2.92054 R27 2.08675 -0.00009 0.00000 -0.00066 -0.00066 2.08609 R28 2.08876 0.00005 0.00000 0.00238 0.00238 2.09114 R29 2.93232 0.00030 0.00000 -0.00224 -0.00465 2.92767 R30 2.16356 -0.00056 0.00000 -0.00869 -0.00869 2.15486 R31 2.08543 -0.00019 0.00000 0.00538 0.00538 2.09081 A1 1.91799 -0.02094 0.00000 -0.07771 -0.07596 1.84203 A2 2.29144 0.01374 0.00000 0.00804 0.00953 2.30097 A3 2.06881 0.00693 0.00000 0.06617 0.06234 2.13115 A4 1.87004 -0.02161 0.00000 -0.10232 -0.10249 1.76755 A5 2.27201 0.01278 0.00000 0.01447 0.01569 2.28770 A6 2.04886 0.00921 0.00000 0.05799 0.05560 2.10446 A7 2.11848 0.00687 0.00000 0.05478 0.05247 2.17095 A8 1.96538 -0.00162 0.00000 0.05811 0.04388 2.00926 A9 2.12755 -0.00075 0.00000 -0.03659 -0.04064 2.08691 A10 2.09548 0.00770 0.00000 0.10791 0.09881 2.19430 A11 1.96974 -0.00274 0.00000 0.01543 0.00725 1.97699 A12 2.17508 -0.00150 0.00000 -0.05402 -0.06471 2.11036 A13 1.90747 0.00055 0.00000 0.00974 0.01010 1.91757 A14 1.94678 0.00133 0.00000 -0.00623 -0.00515 1.94163 A15 1.89806 -0.00274 0.00000 -0.00845 -0.01070 1.88736 A16 1.85265 -0.00047 0.00000 -0.00765 -0.00797 1.84469 A17 1.89684 0.00208 0.00000 0.00612 0.00673 1.90357 A18 1.96061 -0.00059 0.00000 0.00725 0.00786 1.96847 A19 1.94856 -0.00002 0.00000 -0.00919 -0.00699 1.94156 A20 1.85941 0.00098 0.00000 0.01130 0.01138 1.87079 A21 1.99620 -0.00149 0.00000 -0.00051 -0.00452 1.99168 A22 1.85344 -0.00025 0.00000 0.00175 0.00123 1.85467 A23 1.92373 -0.00009 0.00000 -0.00630 -0.00540 1.91833 A24 1.87411 0.00105 0.00000 0.00451 0.00589 1.87999 A25 1.87317 -0.00009 0.00000 -0.00235 0.00030 1.87347 A26 1.93123 -0.00085 0.00000 0.00312 0.00486 1.93609 A27 1.97085 0.00195 0.00000 0.00085 -0.00668 1.96417 A28 1.86872 -0.00007 0.00000 -0.00536 -0.00644 1.86228 A29 1.93318 -0.00141 0.00000 -0.01175 -0.00864 1.92453 A30 1.88441 0.00034 0.00000 0.01484 0.01618 1.90058 A31 1.96747 -0.00050 0.00000 0.00592 -0.00615 1.96132 A32 2.01662 -0.00081 0.00000 -0.01986 -0.01657 2.00005 A33 1.82193 0.00067 0.00000 0.01891 0.02210 1.84403 A34 1.94541 -0.00082 0.00000 -0.02051 -0.01618 1.92923 A35 1.87206 0.00183 0.00000 0.03796 0.03981 1.91187 A36 1.82374 0.00007 0.00000 -0.01538 -0.01652 1.80722 A37 1.94226 0.00029 0.00000 0.00630 0.00485 1.94711 A38 1.92499 0.00243 0.00000 0.00905 0.01002 1.93502 A39 1.88799 -0.00397 0.00000 -0.02521 -0.02454 1.86345 A40 1.85589 -0.00076 0.00000 -0.00249 -0.00245 1.85343 A41 1.89089 0.00331 0.00000 0.00439 0.00375 1.89464 A42 1.96223 -0.00117 0.00000 0.00883 0.00910 1.97132 A43 1.93807 0.00030 0.00000 -0.00244 0.00014 1.93820 A44 1.86150 0.00141 0.00000 -0.00017 -0.00057 1.86093 A45 2.00423 -0.00284 0.00000 0.00590 0.00221 2.00644 A46 1.85721 -0.00061 0.00000 -0.00205 -0.00258 1.85463 A47 1.92696 0.00052 0.00000 0.00262 0.00268 1.92964 A48 1.86733 0.00146 0.00000 -0.00471 -0.00256 1.86477 A49 1.94063 -0.00183 0.00000 0.00599 0.00629 1.94692 A50 1.87244 -0.00012 0.00000 -0.00548 -0.00446 1.86798 A51 1.95763 0.00372 0.00000 0.00245 0.00006 1.95769 A52 1.86997 0.00026 0.00000 -0.00294 -0.00325 1.86672 A53 1.89361 -0.00007 0.00000 0.01033 0.00967 1.90328 A54 1.92777 -0.00215 0.00000 -0.01102 -0.00897 1.91880 A55 1.95559 -0.00130 0.00000 0.00303 0.00009 1.95568 A56 1.87926 0.00016 0.00000 0.01277 0.01362 1.89288 A57 1.99100 -0.00040 0.00000 -0.01423 -0.01399 1.97701 A58 1.88376 0.00188 0.00000 0.03026 0.02875 1.91251 A59 1.92740 -0.00023 0.00000 -0.01680 -0.01406 1.91335 A60 1.81796 0.00018 0.00000 -0.01205 -0.01218 1.80578 D1 0.15783 -0.00163 0.00000 0.04893 0.04784 0.20566 D2 2.82734 -0.00036 0.00000 -0.01406 -0.01206 2.81528 D3 -2.87291 0.00142 0.00000 0.08496 0.08296 -2.78995 D4 -0.20340 0.00269 0.00000 0.02197 0.02306 -0.18033 D5 0.75641 0.01101 0.00000 0.07882 0.08251 0.83892 D6 -1.99402 -0.00032 0.00000 -0.11028 -0.11534 -2.10936 D7 -2.47994 0.00919 0.00000 0.04531 0.04897 -2.43097 D8 1.05282 -0.00213 0.00000 -0.14379 -0.14888 0.90394 D9 -1.59075 -0.00194 0.00000 -0.08276 -0.08373 -1.67448 D10 0.45239 -0.00138 0.00000 -0.08980 -0.09034 0.36206 D11 2.62419 -0.00317 0.00000 -0.09083 -0.09137 2.53282 D12 1.66953 0.00268 0.00000 -0.03652 -0.03621 1.63332 D13 -2.57051 0.00324 0.00000 -0.04356 -0.04282 -2.61333 D14 -0.39871 0.00145 0.00000 -0.04459 -0.04385 -0.44256 D15 -1.19338 -0.00669 0.00000 -0.23279 -0.24220 -1.43558 D16 1.65188 0.00452 0.00000 -0.01144 -0.00528 1.64660 D17 2.35028 -0.01030 0.00000 -0.17275 -0.18406 2.16622 D18 -1.08765 0.00090 0.00000 0.04860 0.05287 -1.03478 D19 2.00690 0.00221 0.00000 0.20088 0.20130 2.20820 D20 -0.04850 0.00143 0.00000 0.19430 0.19484 0.14634 D21 -2.20108 0.00395 0.00000 0.19419 0.19345 -2.00763 D22 -1.64610 -0.00281 0.00000 0.09708 0.09668 -1.54942 D23 2.58169 -0.00359 0.00000 0.09050 0.09022 2.67191 D24 0.42911 -0.00107 0.00000 0.09038 0.08883 0.51794 D25 -0.60647 0.00349 0.00000 0.30010 0.29906 -0.30741 D26 -2.87161 0.00593 0.00000 0.34293 0.34282 -2.52879 D27 1.41947 0.00581 0.00000 0.35937 0.35720 1.77667 D28 2.92860 -0.00985 0.00000 0.08643 0.08889 3.01749 D29 0.66346 -0.00741 0.00000 0.12926 0.13265 0.79611 D30 -1.32865 -0.00752 0.00000 0.14570 0.14704 -1.18161 D31 0.60445 -0.00374 0.00000 -0.19975 -0.19814 0.40631 D32 -1.46434 -0.00539 0.00000 -0.24672 -0.24270 -1.70704 D33 2.81062 -0.00549 0.00000 -0.23211 -0.22853 2.58209 D34 -2.84930 0.00988 0.00000 0.06640 0.05781 -2.79149 D35 1.36509 0.00823 0.00000 0.01942 0.01325 1.37834 D36 -0.64314 0.00812 0.00000 0.03403 0.02743 -0.61571 D37 -2.77657 0.00024 0.00000 0.09654 0.09622 -2.68035 D38 1.49042 -0.00002 0.00000 0.09264 0.09181 1.58223 D39 -0.57713 -0.00112 0.00000 0.07969 0.07941 -0.49772 D40 1.43169 -0.00005 0.00000 0.08617 0.08641 1.51810 D41 -0.58451 -0.00031 0.00000 0.08227 0.08200 -0.50251 D42 -2.65206 -0.00141 0.00000 0.06932 0.06959 -2.58246 D43 -0.61297 -0.00045 0.00000 0.08741 0.08724 -0.52572 D44 -2.62916 -0.00070 0.00000 0.08352 0.08283 -2.54633 D45 1.58647 -0.00180 0.00000 0.07056 0.07043 1.65690 D46 3.10019 -0.00042 0.00000 0.04786 0.04634 -3.13666 D47 -1.14973 -0.00101 0.00000 0.04177 0.04141 -1.10832 D48 0.96478 0.00017 0.00000 0.06375 0.06116 1.02594 D49 -0.97068 -0.00172 0.00000 0.02968 0.02891 -0.94177 D50 1.06260 -0.00230 0.00000 0.02359 0.02398 1.08658 D51 -3.10608 -0.00113 0.00000 0.04557 0.04373 -3.06235 D52 1.04098 -0.00147 0.00000 0.03098 0.03080 1.07178 D53 3.07426 -0.00206 0.00000 0.02490 0.02587 3.10013 D54 -1.09442 -0.00088 0.00000 0.04688 0.04562 -1.04880 D55 -0.32146 -0.00064 0.00000 -0.25057 -0.24923 -0.57069 D56 1.97955 -0.00298 0.00000 -0.29200 -0.29165 1.68791 D57 -2.31722 -0.00228 0.00000 -0.29933 -0.29752 -2.61473 D58 -2.42290 -0.00086 0.00000 -0.23976 -0.23904 -2.66194 D59 -0.12189 -0.00320 0.00000 -0.28119 -0.28146 -0.40334 D60 1.86453 -0.00250 0.00000 -0.28852 -0.28733 1.57720 D61 1.81939 -0.00019 0.00000 -0.23552 -0.23592 1.58348 D62 -2.16278 -0.00254 0.00000 -0.27696 -0.27833 -2.44111 D63 -0.17636 -0.00184 0.00000 -0.28428 -0.28420 -0.46056 D64 2.77522 -0.00056 0.00000 -0.08554 -0.08389 2.69133 D65 -1.49150 -0.00033 0.00000 -0.08934 -0.08721 -1.57871 D66 0.57373 0.00079 0.00000 -0.09185 -0.08950 0.48423 D67 -1.40046 -0.00060 0.00000 -0.09008 -0.09006 -1.49052 D68 0.61600 -0.00037 0.00000 -0.09388 -0.09338 0.52262 D69 2.68123 0.00075 0.00000 -0.09639 -0.09567 2.58556 D70 0.64535 -0.00013 0.00000 -0.08519 -0.08529 0.56006 D71 2.66181 0.00011 0.00000 -0.08898 -0.08861 2.57320 D72 -1.55615 0.00122 0.00000 -0.09150 -0.09090 -1.64704 D73 1.12506 0.00053 0.00000 -0.01458 -0.01371 1.11135 D74 -3.11869 -0.00022 0.00000 -0.01809 -0.01685 -3.13555 D75 -0.99881 -0.00070 0.00000 -0.03394 -0.03087 -1.02968 D76 -1.08215 0.00196 0.00000 -0.01823 -0.01798 -1.10013 D77 0.95728 0.00121 0.00000 -0.02174 -0.02113 0.93615 D78 3.07716 0.00074 0.00000 -0.03759 -0.03514 3.04202 D79 -3.09617 0.00161 0.00000 -0.01452 -0.01487 -3.11105 D80 -1.05674 0.00086 0.00000 -0.01804 -0.01802 -1.07476 D81 1.06314 0.00038 0.00000 -0.03389 -0.03203 1.03111 D82 0.34933 0.00058 0.00000 0.16581 0.16508 0.51441 D83 2.41546 0.00121 0.00000 0.20249 0.20094 2.61640 D84 -1.89090 0.00234 0.00000 0.19610 0.19467 -1.69624 D85 -1.80123 0.00048 0.00000 0.14928 0.15010 -1.65113 D86 0.26490 0.00110 0.00000 0.18597 0.18596 0.45086 D87 2.24172 0.00223 0.00000 0.17957 0.17969 2.42141 D88 2.43716 0.00142 0.00000 0.15298 0.15346 2.59062 D89 -1.77990 0.00205 0.00000 0.18967 0.18932 -1.59058 D90 0.19692 0.00317 0.00000 0.18327 0.18305 0.37997 Item Value Threshold Converged? Maximum Force 0.021605 0.000450 NO RMS Force 0.003995 0.000300 NO Maximum Displacement 0.694910 0.001800 NO RMS Displacement 0.178698 0.001200 NO Predicted change in Energy=-2.644730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611783 0.572053 0.724814 2 6 0 0.706166 0.569357 0.937211 3 6 0 -1.088462 -0.728817 1.199839 4 1 0 -0.825970 -1.165227 2.158707 5 6 0 0.946731 -0.865652 1.256512 6 1 0 0.798620 -1.328913 2.215735 7 6 0 -1.495022 1.519664 0.005232 8 1 0 -1.946611 2.236558 0.725354 9 1 0 -0.922602 2.135633 -0.710090 10 6 0 -2.618264 0.709886 -0.670111 11 1 0 -3.009141 1.232930 -1.558433 12 1 0 -3.460550 0.651167 0.052157 13 6 0 -2.218153 -0.733692 -1.043576 14 1 0 -3.097326 -1.206622 -1.520946 15 1 0 -1.408310 -0.736890 -1.795673 16 6 0 -1.766163 -1.558694 0.181789 17 1 0 -2.601555 -2.168115 0.567778 18 1 0 -0.993499 -2.338995 -0.145369 19 6 0 1.784890 1.403866 0.363873 20 1 0 2.398148 1.878692 1.156929 21 1 0 1.365934 2.229635 -0.237208 22 6 0 2.689611 0.459723 -0.457850 23 1 0 3.211900 1.008761 -1.257251 24 1 0 3.478924 0.092491 0.234923 25 6 0 1.980383 -0.788304 -1.030521 26 1 0 1.196646 -0.511674 -1.757053 27 1 0 2.742801 -1.368991 -1.583738 28 6 0 1.352282 -1.665446 0.081374 29 1 0 0.431141 -2.198984 -0.327443 30 1 0 2.039824 -2.494899 0.333243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334957 0.000000 3 C 1.464628 2.230453 0.000000 4 H 2.262757 2.616921 1.085718 0.000000 5 C 2.186016 1.489656 2.040575 2.011509 0.000000 6 H 2.797455 2.290546 2.225587 1.633810 1.075480 7 C 1.481848 2.572333 2.578380 3.506241 3.635601 8 H 2.133622 3.140329 3.123300 3.857781 4.275192 9 H 2.144840 2.796374 3.446798 4.374359 4.045942 10 C 2.447607 3.695276 2.811916 3.838043 4.347803 11 H 3.375988 4.524607 3.891725 4.933003 5.289318 12 H 2.928173 4.260462 2.974614 3.831168 4.814077 13 C 2.722608 3.764717 2.511799 3.518382 3.914628 14 H 3.792762 4.864482 3.415626 4.324421 4.917818 15 H 2.949684 3.694041 3.012550 4.019915 3.857283 16 C 2.483455 3.348384 1.477971 2.224182 2.999189 17 H 3.390040 4.309437 2.181864 2.586414 3.842017 18 H 3.062209 3.538269 2.100303 2.591247 2.810783 19 C 2.562466 1.479448 3.674687 4.079002 2.578764 20 H 3.309640 2.150684 4.354010 4.545761 3.106116 21 H 2.753985 2.138008 4.103852 4.697866 3.462330 22 C 3.508634 2.427399 4.293529 4.673985 2.780878 23 H 4.328955 3.359679 5.248770 5.718338 3.868258 24 H 4.147753 2.899792 4.739897 4.880052 2.893731 25 C 3.413370 2.709029 3.794186 4.264840 2.510963 26 H 3.256462 2.944190 3.743271 4.455478 3.044558 27 H 4.511131 3.776275 4.778776 5.175282 3.397976 28 C 3.045976 2.478763 2.843496 3.051280 1.478205 29 H 3.142225 3.055928 2.608289 2.971518 2.133664 30 H 4.073149 3.396039 3.695431 3.648715 2.168346 6 7 8 9 10 6 H 0.000000 7 C 4.273349 0.000000 8 H 4.740265 1.111955 0.000000 9 H 4.850375 1.103979 1.766148 0.000000 10 C 4.915273 1.540617 2.174664 2.215767 0.000000 11 H 5.941921 2.195409 2.711442 2.426562 1.102486 12 H 5.171297 2.149369 2.293179 3.037407 1.111110 13 C 4.480884 2.588538 3.467741 3.165863 1.543853 14 H 5.399642 3.511301 4.269132 4.069101 2.150912 15 H 4.616539 2.888393 3.935319 3.108985 2.196370 16 C 3.281440 3.095315 3.838223 3.892954 2.568708 17 H 3.870557 3.891091 4.455886 4.793129 3.132976 18 H 3.131576 3.894028 4.754183 4.510680 3.494408 19 C 3.445316 3.301493 3.840331 3.003230 4.575860 20 H 3.737418 4.075793 4.380783 3.818267 5.465216 21 H 4.359133 2.957686 3.449570 2.338771 4.286126 22 C 3.731370 4.341552 5.104083 3.990035 5.318005 23 H 4.832213 4.900001 5.661135 4.320108 5.867272 24 H 3.623263 5.179741 5.854398 4.943775 6.194834 25 C 3.496713 4.298597 5.258722 4.132723 4.849951 26 H 4.075457 3.804873 4.857487 3.549025 4.150566 27 H 4.268190 5.369199 6.349998 5.145953 5.822153 28 C 2.230537 4.272922 5.150052 4.499968 4.687448 29 H 2.712899 4.201085 5.141606 4.557186 4.228217 30 H 2.538482 5.359053 6.199363 5.595207 5.742400 11 12 13 14 15 11 H 0.000000 12 H 1.770938 0.000000 13 C 2.181362 2.159170 0.000000 14 H 2.441433 2.461293 1.106567 0.000000 15 H 2.549340 3.090772 1.105218 1.774514 0.000000 16 C 3.516607 2.787693 1.544811 2.189807 2.171123 17 H 4.031626 2.992004 2.191126 2.352239 3.009675 18 H 4.337996 3.881549 2.209876 2.756913 2.337159 19 C 5.167902 5.308329 4.751254 5.848352 4.409421 20 H 6.085144 6.087010 5.742561 6.847658 5.481628 21 H 4.677642 5.086280 4.719874 5.777243 4.350346 22 C 5.855331 6.174240 5.084629 6.115187 4.473768 23 H 6.232360 6.809113 5.706774 6.692069 4.968252 24 H 6.827277 6.964325 5.896933 6.929490 5.356887 25 C 5.409198 5.731319 4.198911 5.118460 3.474383 26 H 4.557602 5.129807 3.495597 4.356249 2.614959 27 H 6.313119 6.725976 5.030551 5.842721 4.204306 28 C 5.487400 5.341432 3.857679 4.751522 3.465024 29 H 5.012874 4.838668 3.111058 3.854777 2.770739 30 H 6.554937 6.342780 4.809142 5.611416 4.417296 16 17 18 19 20 16 C 0.000000 17 H 1.103749 0.000000 18 H 1.145824 1.767377 0.000000 19 C 4.628163 5.660523 4.689113 0.000000 20 H 5.487077 6.459163 5.566699 1.109272 0.000000 21 H 4.933257 5.977389 5.142737 1.103955 1.769815 22 C 4.933261 5.996155 4.636352 1.544394 2.169317 23 H 5.783059 6.871647 5.489001 2.195566 2.692069 24 H 5.499106 6.495641 5.104832 2.146179 2.282254 25 C 4.012456 5.045056 3.468733 2.605409 3.474526 26 H 3.692370 4.751313 3.276182 2.917815 3.955849 27 H 4.846012 5.816336 4.119436 3.521294 4.263506 28 C 3.121887 4.015232 2.451075 3.112495 3.848580 29 H 2.344661 3.162217 1.443036 3.910381 4.764443 30 H 3.922367 4.658776 3.074805 3.907210 4.464880 21 22 23 24 25 21 H 0.000000 22 C 2.221124 0.000000 23 H 2.436927 1.101486 0.000000 24 H 3.042206 1.112569 1.771281 0.000000 25 C 3.180384 1.545485 2.190316 2.150063 0.000000 26 H 3.139006 2.204650 2.573474 3.088976 1.103909 27 H 4.081545 2.148173 2.445475 2.446494 1.106584 28 C 3.908112 2.568181 3.521573 2.763426 1.549257 29 H 4.527101 3.490904 4.345894 3.854360 2.210087 30 H 4.806325 3.126954 4.022321 2.962306 2.185372 26 27 28 29 30 26 H 0.000000 27 H 1.776408 0.000000 28 C 2.176057 2.189527 0.000000 29 H 2.340256 2.758793 1.140305 0.000000 30 H 3.002244 2.331665 1.106411 1.764068 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 -0.543469 0.682614 0.700555 2 6 0 0.782907 0.662668 0.850357 3 6 0 -1.011185 -0.623137 1.171075 4 1 0 -0.708577 -1.081907 2.107421 5 6 0 1.022840 -0.780938 1.128756 6 1 0 0.915051 -1.262560 2.084308 7 6 0 -1.449373 1.653527 0.042875 8 1 0 -1.858891 2.359673 0.797922 9 1 0 -0.904663 2.278617 -0.686044 10 6 0 -2.611741 0.868932 -0.594944 11 1 0 -3.038338 1.414098 -1.453014 12 1 0 -3.419707 0.803430 0.164967 13 6 0 -2.245119 -0.570405 -1.016106 14 1 0 -3.150784 -1.024731 -1.460908 15 1 0 -1.471623 -0.565869 -1.805530 16 6 0 -1.744863 -1.425047 0.169548 17 1 0 -2.567656 -2.034188 0.582126 18 1 0 -0.996841 -2.205873 -0.209509 19 6 0 1.842348 1.498359 0.243751 20 1 0 2.497276 1.950613 1.016422 21 1 0 1.404456 2.340478 -0.319989 22 6 0 2.697260 0.562720 -0.638780 23 1 0 3.187226 1.123131 -1.450657 24 1 0 3.514302 0.173505 0.008340 25 6 0 1.948559 -0.666174 -1.202512 26 1 0 1.134529 -0.366890 -1.885447 27 1 0 2.677854 -1.242643 -1.802795 28 6 0 1.364087 -1.560063 -0.080213 29 1 0 0.419078 -2.075995 -0.455801 30 1 0 2.053791 -2.401227 0.122014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694532 0.7887664 0.6887755 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 424.7607581205 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.001463 -0.004440 0.020295 Ang= 2.39 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) = 0.101807470477 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0023 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 -0.019422681 0.022820926 0.007552619 2 6 0.021272558 0.003548237 -0.006939933 3 6 0.051050660 -0.023592709 -0.006473258 4 1 -0.031577455 0.008647290 0.013733070 5 6 -0.054547623 -0.010528167 -0.007403132 6 1 0.027008793 0.003922306 0.009521985 7 6 -0.005512732 -0.000007806 0.002522241 8 1 0.000734601 0.000838314 -0.000871741 9 1 -0.000338830 -0.001291876 -0.002144839 10 6 -0.003154732 -0.002095653 0.001160218 11 1 0.001784574 0.000719139 -0.000349687 12 1 -0.001219197 -0.000188397 -0.001332926 13 6 -0.002249375 0.001586106 0.001518797 14 1 0.001660203 -0.002234093 -0.000209066 15 1 -0.000386777 0.002602750 0.000076658 16 6 -0.004092672 -0.007215545 -0.006824043 17 1 -0.000636906 0.003379580 0.003290685 18 1 -0.005771649 0.002601070 -0.003047231 19 6 0.004041534 0.000650288 0.005648523 20 1 -0.001195000 0.001354612 0.000164078 21 1 0.000900874 -0.000492609 -0.002072072 22 6 0.003839288 -0.003264459 0.001176218 23 1 -0.002077863 0.000623599 -0.000868539 24 1 0.001627366 0.000455173 -0.001694182 25 6 0.002613844 0.001145094 0.002753183 26 1 0.000779510 0.002808087 0.000723748 27 1 -0.002396225 -0.001709699 -0.001014789 28 6 0.010747850 -0.007563943 -0.010024166 29 1 0.005757354 0.000482758 -0.001606402 30 1 0.000760708 0.001999629 0.003033984 ------------------------------------------------------------------- Cartesian Forces: Max 0.054547623 RMS 0.010874426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017533945 RMS 0.004035263 Search for a saddle point. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00348 0.00066 0.00223 0.00303 0.00356 Eigenvalues --- 0.01114 0.01368 0.01449 0.01889 0.02332 Eigenvalues --- 0.02742 0.02908 0.03060 0.03078 0.03159 Eigenvalues --- 0.03167 0.03282 0.03371 0.03451 0.03577 Eigenvalues --- 0.03622 0.04200 0.04288 0.04453 0.04691 Eigenvalues --- 0.05416 0.05944 0.06573 0.06666 0.06838 Eigenvalues --- 0.06864 0.06928 0.07139 0.07319 0.07353 Eigenvalues --- 0.07501 0.07618 0.07666 0.07698 0.08835 Eigenvalues --- 0.09143 0.09549 0.09626 0.10077 0.12588 Eigenvalues --- 0.12930 0.14782 0.15458 0.16019 0.17238 Eigenvalues --- 0.17990 0.23520 0.24081 0.24623 0.24716 Eigenvalues --- 0.25040 0.25308 0.25380 0.25405 0.25418 Eigenvalues --- 0.25448 0.25453 0.25478 0.25648 0.26252 Eigenvalues --- 0.26366 0.27201 0.27450 0.27569 0.30310 Eigenvalues --- 0.31496 0.31690 0.32694 0.34715 0.34789 Eigenvalues --- 0.35048 0.35276 0.39521 0.41441 0.41952 Eigenvalues --- 0.49034 0.50107 0.68077 1.41675 Eigenvectors required to have negative eigenvalues: D5 D7 D28 D17 D30 1 0.35415 0.31700 -0.24219 -0.23967 -0.21686 D34 D29 D35 D36 D16 1 0.19410 -0.19161 0.18982 0.18420 0.18022 RFO step: Lambda0=3.646695820D-02 Lambda=-1.30240421D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11459001 RMS(Int)= 0.01399427 Iteration 2 RMS(Cart)= 0.01716539 RMS(Int)= 0.00158090 Iteration 3 RMS(Cart)= 0.00027025 RMS(Int)= 0.00156240 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00156240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52270 0.01753 0.00000 0.00680 0.00680 2.52950 R2 2.76775 0.01364 0.00000 0.00514 0.00619 2.77394 R3 2.80029 0.00354 0.00000 0.00919 0.01008 2.81037 R4 2.81504 0.00932 0.00000 0.01356 0.01477 2.82981 R5 2.79575 0.00379 0.00000 0.01004 0.01107 2.80683 R6 2.05171 0.00102 0.00000 -0.00206 -0.00206 2.04965 R7 2.79296 0.01031 0.00000 -0.01017 -0.00996 2.78300 R8 2.03236 0.00308 0.00000 0.00479 0.00479 2.03715 R9 2.79340 0.01414 0.00000 -0.00471 -0.00406 2.78935 R10 2.10129 -0.00032 0.00000 -0.00100 -0.00100 2.10029 R11 2.08622 0.00049 0.00000 0.00552 0.00552 2.09174 R12 2.91134 0.00007 0.00000 -0.01260 -0.01292 2.89843 R13 2.08340 -0.00001 0.00000 0.00345 0.00345 2.08684 R14 2.09969 0.00007 0.00000 0.00170 0.00170 2.10139 R15 2.91746 -0.00072 0.00000 -0.00584 -0.00669 2.91077 R16 2.09111 -0.00027 0.00000 0.00516 0.00516 2.09627 R17 2.08856 -0.00034 0.00000 -0.00522 -0.00522 2.08334 R18 2.91927 -0.00053 0.00000 -0.00074 -0.00164 2.91763 R19 2.08578 -0.00023 0.00000 0.00128 0.00128 2.08706 R20 2.16529 -0.00479 0.00000 0.01215 0.01215 2.17744 R21 2.09622 0.00004 0.00000 -0.00053 -0.00053 2.09569 R22 2.08617 0.00042 0.00000 0.00277 0.00277 2.08895 R23 2.91848 0.00092 0.00000 -0.00366 -0.00426 2.91423 R24 2.08151 -0.00004 0.00000 -0.00121 -0.00121 2.08030 R25 2.10245 -0.00005 0.00000 0.00328 0.00328 2.10573 R26 2.92054 -0.00177 0.00000 -0.00441 -0.00570 2.91484 R27 2.08609 -0.00033 0.00000 -0.00294 -0.00294 2.08315 R28 2.09114 -0.00025 0.00000 0.00182 0.00182 2.09296 R29 2.92767 -0.00016 0.00000 0.00139 0.00049 2.92816 R30 2.15486 -0.00430 0.00000 0.00525 0.00525 2.16011 R31 2.09081 -0.00034 0.00000 -0.00042 -0.00042 2.09039 A1 1.84203 0.00396 0.00000 0.06516 0.06570 1.90773 A2 2.30097 -0.00068 0.00000 -0.06031 -0.06011 2.24086 A3 2.13115 -0.00348 0.00000 -0.00312 -0.00391 2.12724 A4 1.76755 0.00347 0.00000 0.03413 0.02976 1.79730 A5 2.28770 0.00148 0.00000 -0.05634 -0.05750 2.23020 A6 2.10446 -0.00469 0.00000 -0.03124 -0.03231 2.07215 A7 2.17095 0.00661 0.00000 -0.03295 -0.03967 2.13128 A8 2.00926 -0.00264 0.00000 -0.00545 -0.01327 1.99599 A9 2.08691 -0.00123 0.00000 0.00070 -0.00678 2.08013 A10 2.19430 -0.00012 0.00000 -0.03004 -0.03460 2.15970 A11 1.97699 0.00080 0.00000 0.00585 0.00262 1.97961 A12 2.11036 0.00016 0.00000 0.01501 0.00912 2.11948 A13 1.91757 -0.00013 0.00000 0.00271 0.00327 1.92084 A14 1.94163 -0.00087 0.00000 -0.01802 -0.01709 1.92454 A15 1.88736 0.00293 0.00000 0.03030 0.02755 1.91491 A16 1.84469 0.00065 0.00000 -0.00291 -0.00329 1.84140 A17 1.90357 -0.00003 0.00000 0.00496 0.00586 1.90943 A18 1.96847 -0.00261 0.00000 -0.01740 -0.01694 1.95153 A19 1.94156 -0.00156 0.00000 -0.01605 -0.01426 1.92730 A20 1.87079 0.00039 0.00000 0.00762 0.00878 1.87957 A21 1.99168 0.00198 0.00000 0.02068 0.01572 2.00740 A22 1.85467 0.00032 0.00000 -0.00180 -0.00252 1.85215 A23 1.91833 -0.00031 0.00000 -0.00507 -0.00331 1.91502 A24 1.87999 -0.00089 0.00000 -0.00622 -0.00510 1.87489 A25 1.87347 -0.00044 0.00000 -0.02062 -0.01877 1.85470 A26 1.93609 0.00035 0.00000 0.01052 0.01128 1.94737 A27 1.96417 0.00019 0.00000 0.01579 0.01049 1.97465 A28 1.86228 -0.00004 0.00000 -0.00040 -0.00096 1.86131 A29 1.92453 -0.00089 0.00000 -0.02420 -0.02261 1.90192 A30 1.90058 0.00078 0.00000 0.01710 0.01822 1.91881 A31 1.96132 0.00192 0.00000 0.04955 0.04549 2.00681 A32 2.00005 -0.00145 0.00000 0.00413 0.00490 2.00494 A33 1.84403 0.00147 0.00000 -0.02696 -0.02525 1.81878 A34 1.92923 -0.00263 0.00000 -0.01605 -0.01519 1.91405 A35 1.91187 -0.00043 0.00000 -0.01102 -0.00987 1.90200 A36 1.80722 0.00131 0.00000 -0.00626 -0.00699 1.80023 A37 1.94711 -0.00041 0.00000 0.00787 0.00748 1.95458 A38 1.93502 -0.00162 0.00000 -0.01652 -0.01649 1.91853 A39 1.86345 0.00424 0.00000 0.01850 0.01908 1.88253 A40 1.85343 0.00057 0.00000 0.00014 0.00023 1.85366 A41 1.89464 -0.00143 0.00000 -0.00715 -0.00772 1.88692 A42 1.97132 -0.00146 0.00000 -0.00287 -0.00270 1.96862 A43 1.93820 -0.00130 0.00000 -0.00368 -0.00299 1.93521 A44 1.86093 0.00004 0.00000 -0.00540 -0.00555 1.85538 A45 2.00644 0.00256 0.00000 0.01094 0.00985 2.01629 A46 1.85463 0.00034 0.00000 0.00338 0.00326 1.85789 A47 1.92964 -0.00055 0.00000 0.00819 0.00830 1.93794 A48 1.86477 -0.00122 0.00000 -0.01509 -0.01456 1.85020 A49 1.94692 0.00034 0.00000 0.01120 0.01180 1.95872 A50 1.86798 -0.00063 0.00000 -0.00807 -0.00785 1.86013 A51 1.95769 0.00033 0.00000 -0.00468 -0.00622 1.95146 A52 1.86672 -0.00005 0.00000 -0.00196 -0.00213 1.86459 A53 1.90328 0.00045 0.00000 0.00946 0.00945 1.91273 A54 1.91880 -0.00050 0.00000 -0.00646 -0.00566 1.91314 A55 1.95568 0.00014 0.00000 0.01236 0.01231 1.96798 A56 1.89288 0.00070 0.00000 -0.00479 -0.00488 1.88800 A57 1.97701 0.00000 0.00000 0.00934 0.00943 1.98644 A58 1.91251 0.00023 0.00000 -0.00309 -0.00342 1.90909 A59 1.91335 -0.00136 0.00000 -0.00493 -0.00474 1.90861 A60 1.80578 0.00036 0.00000 -0.01116 -0.01117 1.79461 D1 0.20566 0.00252 0.00000 0.07473 0.07452 0.28019 D2 2.81528 0.00165 0.00000 -0.03237 -0.03251 2.78277 D3 -2.78995 0.00434 0.00000 0.05833 0.05848 -2.73147 D4 -0.18033 0.00346 0.00000 -0.04877 -0.04856 -0.22889 D5 0.83892 0.01336 0.00000 -0.27086 -0.26983 0.56909 D6 -2.10936 -0.00268 0.00000 -0.04705 -0.05067 -2.16003 D7 -2.43097 0.01197 0.00000 -0.26318 -0.26142 -2.69238 D8 0.90394 -0.00407 0.00000 -0.03938 -0.04226 0.86168 D9 -1.67448 0.00024 0.00000 0.18857 0.18794 -1.48654 D10 0.36206 0.00044 0.00000 0.17586 0.17575 0.53781 D11 2.53282 -0.00139 0.00000 0.16303 0.16191 2.69473 D12 1.63332 0.00176 0.00000 0.16649 0.16624 1.79956 D13 -2.61333 0.00196 0.00000 0.15378 0.15405 -2.45927 D14 -0.44256 0.00013 0.00000 0.14094 0.14021 -0.30235 D15 -1.43558 -0.00812 0.00000 0.06168 0.05827 -1.37732 D16 1.64660 0.00825 0.00000 -0.11513 -0.11557 1.53103 D17 2.16622 -0.00940 0.00000 0.16708 0.16555 2.33177 D18 -1.03478 0.00698 0.00000 -0.00973 -0.00828 -1.04306 D19 2.20820 -0.00337 0.00000 0.03635 0.03488 2.24307 D20 0.14634 -0.00276 0.00000 0.04188 0.04057 0.18691 D21 -2.00763 -0.00274 0.00000 0.04341 0.04168 -1.96595 D22 -1.54942 -0.00196 0.00000 -0.07459 -0.07356 -1.62298 D23 2.67191 -0.00135 0.00000 -0.06905 -0.06786 2.60404 D24 0.51794 -0.00133 0.00000 -0.06753 -0.06676 0.45119 D25 -0.30741 0.00260 0.00000 -0.15408 -0.15387 -0.46128 D26 -2.52879 0.00583 0.00000 -0.17922 -0.17877 -2.70756 D27 1.77667 0.00406 0.00000 -0.15704 -0.15731 1.61936 D28 3.01749 -0.01357 0.00000 0.06213 0.06226 3.07975 D29 0.79611 -0.01033 0.00000 0.03699 0.03736 0.83347 D30 -1.18161 -0.01210 0.00000 0.05917 0.05882 -1.12279 D31 0.40631 -0.00408 0.00000 0.10846 0.10877 0.51508 D32 -1.70704 -0.00493 0.00000 0.10772 0.10857 -1.59847 D33 2.58209 -0.00580 0.00000 0.11914 0.12006 2.70215 D34 -2.79149 0.01140 0.00000 -0.06054 -0.06223 -2.85372 D35 1.37834 0.01055 0.00000 -0.06127 -0.06243 1.31591 D36 -0.61571 0.00968 0.00000 -0.04986 -0.05095 -0.66666 D37 -2.68035 0.00084 0.00000 -0.07496 -0.07419 -2.75453 D38 1.58223 0.00107 0.00000 -0.06871 -0.06863 1.51360 D39 -0.49772 0.00071 0.00000 -0.07864 -0.07808 -0.57581 D40 1.51810 -0.00069 0.00000 -0.09868 -0.09827 1.41983 D41 -0.50251 -0.00047 0.00000 -0.09243 -0.09272 -0.59522 D42 -2.58246 -0.00082 0.00000 -0.10236 -0.10217 -2.68463 D43 -0.52572 0.00010 0.00000 -0.08778 -0.08780 -0.61352 D44 -2.54633 0.00032 0.00000 -0.08154 -0.08224 -2.62857 D45 1.65690 -0.00004 0.00000 -0.09146 -0.09169 1.56521 D46 -3.13666 -0.00032 0.00000 -0.13944 -0.13998 3.00654 D47 -1.10832 -0.00043 0.00000 -0.14624 -0.14609 -1.25440 D48 1.02594 0.00097 0.00000 -0.10507 -0.10572 0.92022 D49 -0.94177 -0.00114 0.00000 -0.14914 -0.14974 -1.09151 D50 1.08658 -0.00125 0.00000 -0.15594 -0.15585 0.93073 D51 -3.06235 0.00015 0.00000 -0.11476 -0.11548 3.10535 D52 1.07178 -0.00141 0.00000 -0.15737 -0.15723 0.91455 D53 3.10013 -0.00152 0.00000 -0.16417 -0.16334 2.93679 D54 -1.04880 -0.00012 0.00000 -0.12300 -0.12297 -1.17177 D55 -0.57069 -0.00142 0.00000 0.20860 0.20949 -0.36120 D56 1.68791 -0.00402 0.00000 0.24151 0.24160 1.92951 D57 -2.61473 -0.00414 0.00000 0.21897 0.21981 -2.39492 D58 -2.66194 -0.00037 0.00000 0.24100 0.24176 -2.42019 D59 -0.40334 -0.00297 0.00000 0.27391 0.27387 -0.12948 D60 1.57720 -0.00309 0.00000 0.25137 0.25207 1.82927 D61 1.58348 -0.00027 0.00000 0.24524 0.24539 1.82887 D62 -2.44111 -0.00288 0.00000 0.27815 0.27750 -2.16361 D63 -0.46056 -0.00299 0.00000 0.25561 0.25571 -0.20486 D64 2.69133 -0.00110 0.00000 0.07078 0.07120 2.76253 D65 -1.57871 -0.00134 0.00000 0.06985 0.07041 -1.50830 D66 0.48423 -0.00133 0.00000 0.05370 0.05412 0.53836 D67 -1.49052 0.00002 0.00000 0.08670 0.08671 -1.40381 D68 0.52262 -0.00022 0.00000 0.08576 0.08592 0.60854 D69 2.58556 -0.00021 0.00000 0.06961 0.06963 2.65519 D70 0.56006 -0.00108 0.00000 0.08049 0.08041 0.64046 D71 2.57320 -0.00132 0.00000 0.07956 0.07962 2.65282 D72 -1.64704 -0.00131 0.00000 0.06341 0.06333 -1.58371 D73 1.11135 0.00083 0.00000 0.04658 0.04699 1.15835 D74 -3.13555 0.00059 0.00000 0.04547 0.04608 -3.08947 D75 -1.02968 -0.00024 0.00000 0.02941 0.03045 -0.99923 D76 -1.10013 0.00100 0.00000 0.03567 0.03567 -1.06447 D77 0.93615 0.00076 0.00000 0.03456 0.03475 0.97090 D78 3.04202 -0.00008 0.00000 0.01850 0.01912 3.06114 D79 -3.11105 0.00156 0.00000 0.03588 0.03576 -3.07529 D80 -1.07476 0.00132 0.00000 0.03478 0.03484 -1.03992 D81 1.03111 0.00048 0.00000 0.01872 0.01921 1.05032 D82 0.51441 0.00272 0.00000 -0.10602 -0.10576 0.40865 D83 2.61640 0.00384 0.00000 -0.10612 -0.10625 2.51015 D84 -1.69624 0.00366 0.00000 -0.12370 -0.12380 -1.82003 D85 -1.65113 0.00173 0.00000 -0.12401 -0.12350 -1.77463 D86 0.45086 0.00285 0.00000 -0.12411 -0.12399 0.32687 D87 2.42141 0.00267 0.00000 -0.14169 -0.14154 2.27987 D88 2.59062 0.00180 0.00000 -0.12345 -0.12316 2.46745 D89 -1.59058 0.00293 0.00000 -0.12355 -0.12365 -1.71423 D90 0.37997 0.00275 0.00000 -0.14113 -0.14120 0.23877 Item Value Threshold Converged? Maximum Force 0.017534 0.000450 NO RMS Force 0.004035 0.000300 NO Maximum Displacement 0.668778 0.001800 NO RMS Displacement 0.120711 0.001200 NO Predicted change in Energy= 2.426537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598750 0.505032 0.731875 2 6 0 0.709234 0.552925 1.012253 3 6 0 -1.148189 -0.774300 1.196822 4 1 0 -0.765909 -1.280255 2.076757 5 6 0 1.044583 -0.878302 1.297819 6 1 0 0.827845 -1.369011 2.232884 7 6 0 -1.407445 1.462756 -0.068428 8 1 0 -1.747625 2.303829 0.573558 9 1 0 -0.783776 1.925887 -0.856953 10 6 0 -2.628426 0.744194 -0.656104 11 1 0 -3.008392 1.288804 -1.538444 12 1 0 -3.440224 0.781504 0.102946 13 6 0 -2.401898 -0.736071 -1.016757 14 1 0 -3.396474 -1.145409 -1.288435 15 1 0 -1.762212 -0.842826 -1.908280 16 6 0 -1.820606 -1.562827 0.150435 17 1 0 -2.583164 -2.270979 0.520275 18 1 0 -0.994690 -2.255831 -0.256126 19 6 0 1.742815 1.417287 0.387169 20 1 0 2.338684 1.966049 1.144573 21 1 0 1.259782 2.187008 -0.242252 22 6 0 2.700501 0.508532 -0.409829 23 1 0 3.232096 1.082312 -1.184456 24 1 0 3.474710 0.160434 0.312044 25 6 0 2.067246 -0.767026 -1.002401 26 1 0 1.326133 -0.539294 -1.786031 27 1 0 2.887164 -1.329613 -1.490147 28 6 0 1.412287 -1.646600 0.092306 29 1 0 0.464219 -2.129301 -0.325788 30 1 0 2.061066 -2.518407 0.298923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338555 0.000000 3 C 1.467906 2.290330 0.000000 4 H 2.241405 2.582589 1.084627 0.000000 5 C 2.221363 1.497471 2.197560 2.011515 0.000000 6 H 2.792890 2.279878 2.309073 1.603840 1.078015 7 C 1.487182 2.544798 2.583116 3.540833 3.655083 8 H 2.140245 3.048652 3.197289 4.008620 4.294990 9 H 2.139495 2.758267 3.412008 4.345840 3.981133 10 C 2.470479 3.736305 2.816071 3.877614 4.465569 11 H 3.402208 4.568186 3.898517 4.969756 5.400680 12 H 2.923348 4.254068 2.978341 3.911361 4.929115 13 C 2.801677 3.931608 2.544245 3.541529 4.154002 14 H 3.825292 5.003433 3.371795 4.273473 5.146168 15 H 3.184459 4.072552 3.165972 4.130918 4.261271 16 C 2.471243 3.408699 1.472700 2.214260 3.161388 17 H 3.418904 4.365359 2.181035 2.589707 3.962912 18 H 2.958932 3.521542 2.080758 2.538982 2.910492 19 C 2.536525 1.485308 3.717054 4.052793 2.566426 20 H 3.306571 2.160911 4.435147 4.587587 3.128660 21 H 2.689258 2.132396 4.079044 4.637148 3.437187 22 C 3.491212 2.447331 4.363416 4.625891 2.753441 23 H 4.322148 3.386830 5.320187 5.674617 3.845895 24 H 4.109511 2.879618 4.798724 4.813797 2.820681 25 C 3.425403 2.765014 3.895595 4.215612 2.519769 26 H 3.337011 3.066578 3.882642 4.454974 3.115177 27 H 4.522709 3.814359 4.879779 5.105896 3.372171 28 C 3.013775 2.485658 2.921798 2.969309 1.476059 29 H 3.031215 3.007445 2.598891 2.829544 2.130240 30 H 4.050093 3.430651 3.761310 3.561671 2.172780 6 7 8 9 10 6 H 0.000000 7 C 4.279190 0.000000 8 H 4.782903 1.111428 0.000000 9 H 4.795912 1.106899 1.765845 0.000000 10 C 4.975710 1.533782 2.172633 2.199880 0.000000 11 H 6.000301 2.180421 2.660894 2.412306 1.104309 12 H 5.232376 2.150735 2.324616 3.047579 1.112009 13 C 4.625151 2.592895 3.492587 3.119275 1.540315 14 H 5.504048 3.499597 4.252406 4.055271 2.135496 15 H 4.912688 2.970964 4.007639 3.119038 2.199297 16 C 3.374678 3.061496 3.890422 3.776371 2.573990 17 H 3.921932 3.958492 4.650788 4.769511 3.236848 18 H 3.209868 3.746130 4.695294 4.229923 3.439365 19 C 3.465154 3.183359 3.606088 2.861848 4.544140 20 H 3.819644 3.969655 4.139816 3.709108 5.422872 21 H 4.354094 2.769270 3.118284 2.149924 4.167871 22 C 3.743787 4.231113 4.896526 3.788008 5.339817 23 H 4.844339 4.787024 5.420364 4.116565 5.893997 24 H 3.610364 5.067173 5.651134 4.755847 6.206960 25 C 3.516472 4.232932 5.144613 3.924445 4.945002 26 H 4.133812 3.798792 4.806142 3.375207 4.308435 27 H 4.254798 5.316227 6.240356 4.947223 5.951305 28 C 2.236226 4.200574 5.081588 4.299587 4.754301 29 H 2.693895 4.058601 5.035248 4.276001 4.234447 30 H 2.565571 5.292937 6.151058 5.401937 5.792061 11 12 13 14 15 11 H 0.000000 12 H 1.771438 0.000000 13 C 2.177180 2.152879 0.000000 14 H 2.477601 2.377151 1.109300 0.000000 15 H 2.496717 3.082078 1.102456 1.773859 0.000000 16 C 3.520646 2.849790 1.543945 2.174383 2.181770 17 H 4.134150 3.197869 2.179740 2.280309 2.934529 18 H 4.273614 3.915990 2.206461 2.840293 2.305490 19 C 5.128202 5.229617 4.877151 5.982252 4.760505 20 H 6.020670 5.990318 5.869065 6.963673 5.833270 21 H 4.550186 4.917790 4.748911 5.820672 4.592166 22 C 5.871461 6.168140 5.286954 6.378132 4.897686 23 H 6.253930 6.802040 5.922544 6.993675 5.401221 24 H 6.835798 6.945917 6.091302 7.174951 5.775960 25 C 5.502353 5.826831 4.469275 5.484271 3.935875 26 H 4.710770 5.294422 3.811656 4.787274 3.105632 27 H 6.451048 6.857885 5.343273 6.289572 4.693451 28 C 5.551428 5.426110 4.075181 5.028103 3.837426 29 H 5.021256 4.888893 3.260853 4.098742 3.019320 30 H 6.600771 6.418100 4.982549 5.847185 4.721945 16 17 18 19 20 16 C 0.000000 17 H 1.104425 0.000000 18 H 1.152252 1.768128 0.000000 19 C 4.651353 5.686397 4.625965 0.000000 20 H 5.544454 6.524319 5.558562 1.108992 0.000000 21 H 4.868702 5.934924 4.982134 1.105423 1.770914 22 C 5.004482 6.042176 4.617333 1.542142 2.161349 23 H 5.857345 6.925887 5.465411 2.190930 2.646423 24 H 5.571007 6.530923 5.112405 2.141211 2.289958 25 C 4.132521 5.119251 3.485530 2.609096 3.486098 26 H 3.833991 4.858022 3.267006 2.953748 3.986282 27 H 4.990891 5.903596 4.177257 3.518424 4.254876 28 C 3.234501 4.066526 2.507211 3.095738 3.875140 29 H 2.401689 3.165823 1.466042 3.836848 4.737877 30 H 4.000320 4.656081 3.116836 3.949526 4.571930 21 22 23 24 25 21 H 0.000000 22 C 2.218340 0.000000 23 H 2.449107 1.100847 0.000000 24 H 3.052892 1.114303 1.774326 0.000000 25 C 3.155335 1.542467 2.193187 2.137499 0.000000 26 H 3.133748 2.209244 2.573750 3.083491 1.102354 27 H 4.070900 2.140259 2.455566 2.411087 1.107549 28 C 3.851199 2.560513 3.519770 2.750862 1.549517 29 H 4.389809 3.459218 4.325842 3.835723 2.209818 30 H 4.803733 3.173888 4.066559 3.028984 2.181930 26 27 28 29 30 26 H 0.000000 27 H 1.774532 0.000000 28 C 2.182131 2.186298 0.000000 29 H 2.324506 2.804620 1.143082 0.000000 30 H 2.967161 2.301400 1.106188 1.758291 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 -0.511371 0.602295 0.726054 2 6 0 0.812419 0.605374 0.924294 3 6 0 -1.063270 -0.688551 1.154858 4 1 0 -0.639693 -1.251336 1.979643 5 6 0 1.128122 -0.846686 1.109423 6 1 0 0.957906 -1.384043 2.028331 7 6 0 -1.343779 1.621034 0.032530 8 1 0 -1.621303 2.432188 0.739836 9 1 0 -0.759087 2.113629 -0.767915 10 6 0 -2.617271 0.963777 -0.514019 11 1 0 -3.037697 1.565230 -1.339244 12 1 0 -3.378646 0.976539 0.296358 13 6 0 -2.451924 -0.498637 -0.968525 14 1 0 -3.471769 -0.869949 -1.197850 15 1 0 -1.872357 -0.569484 -1.903667 16 6 0 -1.820023 -1.402141 0.112285 17 1 0 -2.575835 -2.112788 0.491074 18 1 0 -1.039311 -2.089455 -0.383468 19 6 0 1.826640 1.480224 0.282317 20 1 0 2.482738 1.972362 1.028774 21 1 0 1.325030 2.294507 -0.272022 22 6 0 2.708791 0.596485 -0.622679 23 1 0 3.205335 1.200793 -1.397353 24 1 0 3.517541 0.191421 0.028104 25 6 0 2.007051 -0.629528 -1.242078 26 1 0 1.224355 -0.341889 -1.963075 27 1 0 2.780039 -1.181983 -1.811241 28 6 0 1.399640 -1.554257 -0.157214 29 1 0 0.415128 -1.991634 -0.539411 30 1 0 2.037478 -2.450448 -0.040355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5807699 0.7630647 0.6692189 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 422.7910311438 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.019420 -0.006367 0.006126 Ang= -2.44 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) = 0.125733606307 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0029 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 -0.025033504 0.009284692 0.008701628 2 6 0.025795938 -0.006375816 -0.010301726 3 6 0.044378131 -0.005474096 -0.016620108 4 1 -0.027178653 0.005681566 0.015282672 5 6 -0.046731994 -0.004696235 -0.007487193 6 1 0.025811818 0.003870250 0.008445321 7 6 -0.004241296 -0.000068809 0.002380382 8 1 0.000597444 0.000129576 -0.000416370 9 1 -0.000255228 -0.000900813 -0.001529172 10 6 -0.004558716 -0.000773555 0.000498697 11 1 0.000963576 0.000148600 -0.000437010 12 1 -0.000534546 0.000256485 -0.000620140 13 6 -0.002953743 0.001776077 0.004396951 14 1 0.001655561 -0.002524035 -0.001897226 15 1 0.000957166 0.002497904 0.000565219 16 6 -0.001170019 -0.009042648 -0.006725991 17 1 -0.000467876 0.002824103 0.004253258 18 1 -0.004116106 0.002445897 -0.002306829 19 6 0.003146594 0.003125099 0.008875256 20 1 -0.001690777 0.001241130 0.000625549 21 1 0.001673041 -0.000071004 -0.002112167 22 6 0.003911233 -0.003341681 0.002649017 23 1 -0.002015099 0.000312150 -0.001387113 24 1 0.002291844 0.001422469 -0.001680085 25 6 0.002266731 0.001128186 0.003665875 26 1 0.000101943 0.003154807 0.001067880 27 1 -0.002482798 -0.002022423 -0.001640508 28 6 0.005381628 -0.006226482 -0.008197682 29 1 0.003625433 0.000308185 -0.002277402 30 1 0.000872276 0.001910419 0.004229019 ------------------------------------------------------------------- Cartesian Forces: Max 0.046731994 RMS 0.009752735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020074828 RMS 0.003362966 Search for a saddle point. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00349 0.00074 0.00210 0.00301 0.00359 Eigenvalues --- 0.01123 0.01375 0.01492 0.01876 0.02321 Eigenvalues --- 0.02745 0.02886 0.03060 0.03077 0.03158 Eigenvalues --- 0.03167 0.03273 0.03371 0.03440 0.03539 Eigenvalues --- 0.03620 0.04196 0.04286 0.04435 0.04674 Eigenvalues --- 0.05286 0.05858 0.06323 0.06561 0.06671 Eigenvalues --- 0.06843 0.06863 0.06983 0.07133 0.07303 Eigenvalues --- 0.07400 0.07463 0.07591 0.07622 0.08531 Eigenvalues --- 0.08981 0.09531 0.09617 0.09990 0.12497 Eigenvalues --- 0.12909 0.14727 0.15426 0.15976 0.17248 Eigenvalues --- 0.17981 0.23514 0.24093 0.24617 0.24709 Eigenvalues --- 0.25035 0.25300 0.25378 0.25405 0.25417 Eigenvalues --- 0.25447 0.25452 0.25478 0.25638 0.26243 Eigenvalues --- 0.26361 0.27196 0.27454 0.27575 0.30297 Eigenvalues --- 0.31508 0.31675 0.32759 0.34718 0.34803 Eigenvalues --- 0.35038 0.35256 0.39417 0.41415 0.41928 Eigenvalues --- 0.49011 0.50095 0.67897 1.40722 Eigenvectors required to have negative eigenvalues: D5 D7 D28 D16 D30 1 0.37568 0.30262 -0.21000 0.18738 -0.18027 D29 D17 D26 D32 D11 1 -0.16861 -0.16564 0.15614 -0.15427 -0.15350 RFO step: Lambda0=2.966317601D-02 Lambda=-1.71858558D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15054100 RMS(Int)= 0.01895547 Iteration 2 RMS(Cart)= 0.03966635 RMS(Int)= 0.00185363 Iteration 3 RMS(Cart)= 0.00101789 RMS(Int)= 0.00175957 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00175957 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00175957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52950 0.02007 0.00000 0.02480 0.02480 2.55430 R2 2.77394 -0.00095 0.00000 -0.04913 -0.04712 2.72682 R3 2.81037 0.00263 0.00000 0.01799 0.01903 2.82940 R4 2.82981 0.00167 0.00000 -0.00499 -0.00546 2.82435 R5 2.80683 0.00218 0.00000 0.00650 0.00697 2.81380 R6 2.04965 0.00017 0.00000 -0.00173 -0.00173 2.04791 R7 2.78300 0.00664 0.00000 -0.00128 -0.00239 2.78060 R8 2.03715 0.00037 0.00000 -0.01024 -0.01024 2.02692 R9 2.78935 0.00785 0.00000 0.00195 0.00164 2.79098 R10 2.10029 -0.00033 0.00000 -0.00216 -0.00216 2.09814 R11 2.09174 0.00057 0.00000 0.00580 0.00580 2.09754 R12 2.89843 0.00049 0.00000 -0.00307 -0.00388 2.89455 R13 2.08684 0.00009 0.00000 0.00126 0.00126 2.08810 R14 2.10139 -0.00002 0.00000 -0.00010 -0.00010 2.10129 R15 2.91077 -0.00003 0.00000 0.00041 0.00077 2.91155 R16 2.09627 -0.00009 0.00000 0.00261 0.00261 2.09889 R17 2.08334 -0.00014 0.00000 0.00066 0.00066 2.08400 R18 2.91763 -0.00102 0.00000 -0.00226 -0.00363 2.91400 R19 2.08706 -0.00006 0.00000 -0.00210 -0.00210 2.08496 R20 2.17744 -0.00361 0.00000 -0.00858 -0.00858 2.16886 R21 2.09569 0.00013 0.00000 -0.00301 -0.00301 2.09268 R22 2.08895 0.00042 0.00000 0.00187 0.00187 2.09082 R23 2.91423 0.00063 0.00000 0.00884 0.00956 2.92379 R24 2.08030 0.00017 0.00000 -0.00076 -0.00076 2.07954 R25 2.10573 0.00006 0.00000 0.00004 0.00004 2.10577 R26 2.91484 -0.00008 0.00000 0.00220 0.00206 2.91690 R27 2.08315 -0.00018 0.00000 0.00012 0.00012 2.08327 R28 2.09296 -0.00009 0.00000 -0.00078 -0.00078 2.09219 R29 2.92816 -0.00017 0.00000 0.00917 0.00889 2.93705 R30 2.16011 -0.00230 0.00000 -0.00967 -0.00967 2.15044 R31 2.09039 -0.00020 0.00000 -0.00243 -0.00243 2.08797 A1 1.90773 -0.00117 0.00000 0.07678 0.07521 1.98293 A2 2.24086 0.00295 0.00000 -0.03299 -0.03465 2.20621 A3 2.12724 -0.00195 0.00000 -0.03018 -0.03323 2.09401 A4 1.79730 -0.00174 0.00000 0.03026 0.03105 1.82835 A5 2.23020 0.00392 0.00000 0.02145 0.02295 2.25315 A6 2.07215 -0.00074 0.00000 -0.03399 -0.03689 2.03526 A7 2.13128 0.00616 0.00000 -0.01548 -0.02286 2.10841 A8 1.99599 0.00067 0.00000 0.01213 0.00394 1.99993 A9 2.08013 -0.00204 0.00000 -0.07093 -0.07361 2.00651 A10 2.15970 0.00119 0.00000 -0.01650 -0.01634 2.14335 A11 1.97961 0.00045 0.00000 -0.03313 -0.03905 1.94056 A12 2.11948 0.00109 0.00000 0.02356 0.02213 2.14161 A13 1.92084 -0.00042 0.00000 -0.01050 -0.01049 1.91034 A14 1.92454 -0.00039 0.00000 -0.01359 -0.01135 1.91319 A15 1.91491 0.00195 0.00000 0.02851 0.02435 1.93926 A16 1.84140 0.00053 0.00000 0.00284 0.00232 1.84372 A17 1.90943 0.00022 0.00000 0.01604 0.01837 1.92779 A18 1.95153 -0.00196 0.00000 -0.02444 -0.02438 1.92715 A19 1.92730 -0.00013 0.00000 -0.00193 0.00070 1.92800 A20 1.87957 0.00034 0.00000 0.00791 0.00786 1.88743 A21 2.00740 -0.00050 0.00000 -0.01463 -0.01902 1.98839 A22 1.85215 -0.00004 0.00000 -0.00067 -0.00132 1.85083 A23 1.91502 0.00009 0.00000 0.00014 0.00065 1.91566 A24 1.87489 0.00030 0.00000 0.01078 0.01286 1.88775 A25 1.85470 -0.00045 0.00000 -0.00026 0.00038 1.85509 A26 1.94737 0.00021 0.00000 -0.00756 -0.00494 1.94243 A27 1.97465 0.00085 0.00000 0.02595 0.02039 1.99505 A28 1.86131 -0.00008 0.00000 -0.01184 -0.01270 1.84861 A29 1.90192 -0.00044 0.00000 -0.00917 -0.00640 1.89553 A30 1.91881 -0.00017 0.00000 0.00039 0.00081 1.91961 A31 2.00681 -0.00077 0.00000 -0.00840 -0.01588 1.99093 A32 2.00494 -0.00073 0.00000 -0.00765 -0.00408 2.00086 A33 1.81878 0.00104 0.00000 -0.01319 -0.01214 1.80665 A34 1.91405 -0.00122 0.00000 0.01036 0.01212 1.92617 A35 1.90200 0.00102 0.00000 -0.00404 -0.00180 1.90020 A36 1.80023 0.00118 0.00000 0.02539 0.02445 1.82469 A37 1.95458 -0.00018 0.00000 0.00198 0.00245 1.95703 A38 1.91853 0.00012 0.00000 0.00769 0.00788 1.92641 A39 1.88253 0.00115 0.00000 -0.01394 -0.01516 1.86737 A40 1.85366 -0.00004 0.00000 0.00035 0.00020 1.85386 A41 1.88692 0.00055 0.00000 0.01224 0.01187 1.89879 A42 1.96862 -0.00165 0.00000 -0.00791 -0.00683 1.96179 A43 1.93521 -0.00050 0.00000 0.00547 0.00604 1.94125 A44 1.85538 0.00074 0.00000 0.00368 0.00336 1.85874 A45 2.01629 0.00013 0.00000 -0.01374 -0.01416 2.00213 A46 1.85789 -0.00025 0.00000 -0.00497 -0.00504 1.85284 A47 1.93794 -0.00024 0.00000 0.00403 0.00421 1.94215 A48 1.85020 0.00018 0.00000 0.00604 0.00611 1.85631 A49 1.95872 -0.00046 0.00000 -0.00927 -0.00871 1.95001 A50 1.86013 -0.00052 0.00000 0.00456 0.00516 1.86529 A51 1.95146 0.00166 0.00000 0.01409 0.01219 1.96366 A52 1.86459 0.00018 0.00000 -0.00058 -0.00088 1.86371 A53 1.91273 0.00003 0.00000 -0.00495 -0.00476 1.90798 A54 1.91314 -0.00101 0.00000 -0.00425 -0.00335 1.90979 A55 1.96798 -0.00155 0.00000 -0.03209 -0.03524 1.93275 A56 1.88800 0.00108 0.00000 0.02149 0.02220 1.91019 A57 1.98644 -0.00031 0.00000 -0.00700 -0.00625 1.98019 A58 1.90909 0.00089 0.00000 -0.01180 -0.01174 1.89735 A59 1.90861 -0.00032 0.00000 0.01280 0.01438 1.92299 A60 1.79461 0.00050 0.00000 0.02126 0.02085 1.81546 D1 0.28019 0.00102 0.00000 0.13491 0.13646 0.41665 D2 2.78277 0.00241 0.00000 0.14939 0.15037 2.93313 D3 -2.73147 0.00276 0.00000 0.01618 0.01520 -2.71627 D4 -0.22889 0.00415 0.00000 0.03066 0.02911 -0.19978 D5 0.56909 0.01167 0.00000 -0.30848 -0.31255 0.25655 D6 -2.16003 -0.00012 0.00000 -0.10010 -0.10381 -2.26384 D7 -2.69238 0.01049 0.00000 -0.19991 -0.20073 -2.89311 D8 0.86168 -0.00129 0.00000 0.00846 0.00801 0.86969 D9 -1.48654 -0.00041 0.00000 0.32003 0.31682 -1.16973 D10 0.53781 -0.00024 0.00000 0.30934 0.30707 0.84488 D11 2.69473 -0.00165 0.00000 0.28873 0.28500 2.97973 D12 1.79956 0.00141 0.00000 0.18116 0.18148 1.98104 D13 -2.45927 0.00158 0.00000 0.17047 0.17174 -2.28754 D14 -0.30235 0.00017 0.00000 0.14986 0.14967 -0.15268 D15 -1.37732 -0.00755 0.00000 0.00042 -0.00143 -1.37875 D16 1.53103 0.00543 0.00000 -0.11906 -0.11849 1.41254 D17 2.33177 -0.01093 0.00000 -0.03447 -0.03611 2.29566 D18 -1.04306 0.00204 0.00000 -0.15395 -0.15316 -1.19623 D19 2.24307 -0.00289 0.00000 -0.00219 -0.00207 2.24100 D20 0.18691 -0.00280 0.00000 -0.00884 -0.00903 0.17788 D21 -1.96595 -0.00158 0.00000 0.00513 0.00425 -1.96169 D22 -1.62298 -0.00123 0.00000 0.03771 0.03705 -1.58593 D23 2.60404 -0.00114 0.00000 0.03106 0.03010 2.63414 D24 0.45119 0.00008 0.00000 0.04503 0.04338 0.49456 D25 -0.46128 0.00067 0.00000 -0.22079 -0.22006 -0.68134 D26 -2.70756 0.00391 0.00000 -0.22045 -0.21865 -2.92621 D27 1.61936 0.00221 0.00000 -0.23931 -0.23864 1.38072 D28 3.07975 -0.01281 0.00000 -0.03238 -0.03542 3.04433 D29 0.83347 -0.00957 0.00000 -0.03205 -0.03401 0.79946 D30 -1.12279 -0.01127 0.00000 -0.05091 -0.05400 -1.17679 D31 0.51508 -0.00209 0.00000 0.16522 0.16376 0.67885 D32 -1.59847 -0.00297 0.00000 0.18569 0.18588 -1.41259 D33 2.70215 -0.00409 0.00000 0.15009 0.14960 2.85174 D34 -2.85372 0.01057 0.00000 0.04306 0.04109 -2.81264 D35 1.31591 0.00969 0.00000 0.06353 0.06321 1.37912 D36 -0.66666 0.00857 0.00000 0.02793 0.02692 -0.63974 D37 -2.75453 0.00062 0.00000 -0.08497 -0.08520 -2.83974 D38 1.51360 0.00054 0.00000 -0.08762 -0.08847 1.42513 D39 -0.57581 0.00024 0.00000 -0.09776 -0.09831 -0.67411 D40 1.41983 -0.00021 0.00000 -0.09989 -0.09995 1.31988 D41 -0.59522 -0.00029 0.00000 -0.10254 -0.10322 -0.69844 D42 -2.68463 -0.00060 0.00000 -0.11268 -0.11305 -2.79769 D43 -0.61352 0.00016 0.00000 -0.09887 -0.09947 -0.71299 D44 -2.62857 0.00008 0.00000 -0.10152 -0.10274 -2.73131 D45 1.56521 -0.00023 0.00000 -0.11167 -0.11258 1.45263 D46 3.00654 -0.00009 0.00000 -0.08706 -0.08893 2.91762 D47 -1.25440 -0.00034 0.00000 -0.10523 -0.10633 -1.36073 D48 0.92022 0.00025 0.00000 -0.09058 -0.09321 0.82701 D49 -1.09151 -0.00059 0.00000 -0.10077 -0.10180 -1.19331 D50 0.93073 -0.00083 0.00000 -0.11895 -0.11920 0.81152 D51 3.10535 -0.00024 0.00000 -0.10430 -0.10609 2.99927 D52 0.91455 -0.00043 0.00000 -0.09565 -0.09600 0.81856 D53 2.93679 -0.00067 0.00000 -0.11382 -0.11339 2.82339 D54 -1.17177 -0.00008 0.00000 -0.09917 -0.10028 -1.27205 D55 -0.36120 -0.00149 0.00000 0.22803 0.22665 -0.13455 D56 1.92951 -0.00434 0.00000 0.21945 0.21810 2.14761 D57 -2.39492 -0.00303 0.00000 0.25268 0.25261 -2.14231 D58 -2.42019 -0.00116 0.00000 0.21847 0.21784 -2.20235 D59 -0.12948 -0.00400 0.00000 0.20989 0.20930 0.07982 D60 1.82927 -0.00270 0.00000 0.24312 0.24380 2.07308 D61 1.82887 -0.00071 0.00000 0.23781 0.23629 2.06516 D62 -2.16361 -0.00356 0.00000 0.22924 0.22775 -1.93586 D63 -0.20486 -0.00226 0.00000 0.26247 0.26225 0.05739 D64 2.76253 -0.00142 0.00000 0.01019 0.01050 2.77303 D65 -1.50830 -0.00156 0.00000 0.00912 0.00948 -1.49882 D66 0.53836 -0.00075 0.00000 0.01129 0.01124 0.54960 D67 -1.40381 -0.00065 0.00000 0.01154 0.01139 -1.39243 D68 0.60854 -0.00079 0.00000 0.01048 0.01037 0.61891 D69 2.65519 0.00002 0.00000 0.01265 0.01213 2.66733 D70 0.64046 -0.00131 0.00000 0.01520 0.01521 0.65568 D71 2.65282 -0.00145 0.00000 0.01413 0.01419 2.66701 D72 -1.58371 -0.00064 0.00000 0.01630 0.01595 -1.56776 D73 1.15835 0.00023 0.00000 0.00193 0.00233 1.16068 D74 -3.08947 -0.00011 0.00000 -0.00099 -0.00031 -3.08978 D75 -0.99923 -0.00072 0.00000 0.00476 0.00599 -0.99324 D76 -1.06447 0.00103 0.00000 0.00234 0.00217 -1.06230 D77 0.97090 0.00069 0.00000 -0.00058 -0.00047 0.97043 D78 3.06114 0.00008 0.00000 0.00517 0.00582 3.06696 D79 -3.07529 0.00135 0.00000 0.00282 0.00258 -3.07271 D80 -1.03992 0.00101 0.00000 -0.00010 -0.00006 -1.03998 D81 1.05032 0.00040 0.00000 0.00565 0.00623 1.05655 D82 0.40865 0.00204 0.00000 -0.09746 -0.09759 0.31106 D83 2.51015 0.00301 0.00000 -0.09940 -0.09998 2.41017 D84 -1.82003 0.00390 0.00000 -0.07377 -0.07401 -1.89404 D85 -1.77463 0.00143 0.00000 -0.09190 -0.09149 -1.86612 D86 0.32687 0.00239 0.00000 -0.09384 -0.09388 0.23299 D87 2.27987 0.00328 0.00000 -0.06821 -0.06791 2.21196 D88 2.46745 0.00177 0.00000 -0.08586 -0.08577 2.38168 D89 -1.71423 0.00274 0.00000 -0.08780 -0.08816 -1.80239 D90 0.23877 0.00363 0.00000 -0.06217 -0.06219 0.17658 Item Value Threshold Converged? Maximum Force 0.020075 0.000450 NO RMS Force 0.003363 0.000300 NO Maximum Displacement 0.992288 0.001800 NO RMS Displacement 0.179404 0.001200 NO Predicted change in Energy= 1.326539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577151 0.394013 0.616462 2 6 0 0.719169 0.510908 0.981048 3 6 0 -1.220789 -0.786354 1.140513 4 1 0 -0.766470 -1.356521 1.942342 5 6 0 1.155899 -0.885258 1.287261 6 1 0 0.921492 -1.378148 2.210613 7 6 0 -1.345125 1.342024 -0.251443 8 1 0 -1.466921 2.310982 0.276783 9 1 0 -0.757118 1.570927 -1.164615 10 6 0 -2.711943 0.761857 -0.627481 11 1 0 -3.135913 1.301820 -1.493310 12 1 0 -3.409672 0.942755 0.219213 13 6 0 -2.690269 -0.751268 -0.916989 14 1 0 -3.751154 -1.079333 -0.939644 15 1 0 -2.287308 -0.961002 -1.921883 16 6 0 -1.938776 -1.588597 0.137510 17 1 0 -2.603151 -2.362856 0.557543 18 1 0 -1.102700 -2.177723 -0.383211 19 6 0 1.761860 1.436398 0.458194 20 1 0 2.273689 1.989380 1.269721 21 1 0 1.304176 2.201949 -0.196485 22 6 0 2.803439 0.568957 -0.287792 23 1 0 3.383581 1.170582 -1.003658 24 1 0 3.529336 0.215619 0.480287 25 6 0 2.228047 -0.697278 -0.957223 26 1 0 1.545730 -0.446542 -1.786017 27 1 0 3.083081 -1.242931 -1.400996 28 6 0 1.492590 -1.622156 0.052382 29 1 0 0.537098 -2.005239 -0.432642 30 1 0 2.085858 -2.536466 0.233725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351678 0.000000 3 C 1.442971 2.339179 0.000000 4 H 2.204125 2.572645 1.083710 0.000000 5 C 2.256095 1.494583 2.383267 2.084880 0.000000 6 H 2.815635 2.263029 2.466719 1.709284 1.072598 7 C 1.497254 2.543836 2.546172 3.525575 3.685582 8 H 2.140524 2.918089 3.224918 4.088435 4.256313 9 H 2.142370 2.811927 3.329471 4.268866 3.962849 10 C 2.498008 3.797746 2.783218 3.856991 4.619462 11 H 3.438388 4.648618 3.868487 4.948205 5.561882 12 H 2.912404 4.220689 2.937655 3.904147 5.032573 13 C 2.851037 4.101208 2.528620 3.499015 4.435051 14 H 3.829688 5.118761 3.288713 4.158246 5.392211 15 H 3.347223 4.430851 3.247497 4.171525 4.707443 16 C 2.452378 3.490581 1.471433 2.164619 3.375444 17 H 3.421765 4.413127 2.176267 2.510731 4.104417 18 H 2.808803 3.522662 2.066782 2.489100 3.092283 19 C 2.565656 1.488997 3.781849 4.049142 2.538627 20 H 3.331551 2.164657 4.464613 4.570562 3.084364 21 H 2.732930 2.142063 4.134363 4.639490 3.428459 22 C 3.503808 2.440800 4.480104 4.628738 2.703686 23 H 4.349167 3.387229 5.443096 5.682262 3.799653 24 H 4.112616 2.869668 4.899341 4.802414 2.737945 25 C 3.396548 2.737393 4.037685 4.220097 2.494504 26 H 3.314373 3.042460 4.041495 4.480513 3.128814 27 H 4.488544 3.786577 5.019067 5.099987 3.326964 28 C 2.943969 2.451646 3.040563 2.957341 1.476925 29 H 2.845801 2.891828 2.655309 2.785799 2.143675 30 H 3.978167 3.422400 3.849555 3.528090 2.168237 6 7 8 9 10 6 H 0.000000 7 C 4.312611 0.000000 8 H 4.801447 1.110287 0.000000 9 H 4.786119 1.109969 1.768935 0.000000 10 C 5.082937 1.531728 2.183475 2.182762 0.000000 11 H 6.112594 2.179627 2.633852 2.416429 1.104974 12 H 5.302004 2.154829 2.376897 3.057062 1.111954 13 C 4.818682 2.575702 3.507001 3.031664 1.540725 14 H 5.643317 3.482179 4.265167 4.004840 2.137144 15 H 5.248613 2.997000 4.026544 3.053785 2.196369 16 C 3.538810 3.015336 3.930492 3.615860 2.589911 17 H 4.015644 3.995401 4.818154 4.674218 3.343644 18 H 3.385941 3.530545 4.551563 3.844788 3.360128 19 C 3.420360 3.188393 3.350050 2.999476 4.652807 20 H 3.748861 3.978545 3.883492 3.909844 5.473821 21 H 4.331012 2.785908 2.813334 2.363132 4.288220 22 C 3.684423 4.220134 4.646436 3.801358 5.529198 23 H 4.784293 4.791230 5.144649 4.163120 6.120783 24 H 3.512119 5.056144 5.421674 4.787092 6.362318 25 C 3.493689 4.174259 4.921909 3.754860 5.161522 26 H 4.150978 3.729736 4.575495 3.124009 4.574955 27 H 4.211233 5.254757 6.012301 4.766634 6.180599 28 C 2.245809 4.114766 4.927336 4.091216 4.880966 29 H 2.743684 3.844446 4.811355 3.872950 4.272125 30 H 2.570124 5.200935 6.010145 5.187345 5.885534 11 12 13 14 15 11 H 0.000000 12 H 1.771047 0.000000 13 C 2.178512 2.162918 0.000000 14 H 2.520903 2.355504 1.110683 0.000000 15 H 2.454418 3.077059 1.102805 1.766817 0.000000 16 C 3.528062 2.928815 1.542022 2.168946 2.180929 17 H 4.233165 3.419359 2.186104 2.281866 2.865747 18 H 4.180130 3.927139 2.200015 2.920683 2.291553 19 C 5.273961 5.200533 5.147667 6.219018 5.273335 20 H 6.113172 5.873634 6.077313 7.113158 6.300300 21 H 4.712364 4.896808 5.019582 6.072516 5.087240 22 C 6.104610 6.244960 5.685043 6.790026 5.561181 23 H 6.539174 6.906201 6.371239 7.481355 6.127461 24 H 7.035657 6.981885 6.447538 7.529850 6.402204 25 C 5.749422 5.988121 4.918777 5.991421 4.624776 26 H 5.006020 5.523324 4.334946 5.401274 3.869795 27 H 6.720132 7.039755 5.814428 6.851743 5.402952 28 C 5.688747 5.535231 4.381146 5.364292 4.315377 29 H 5.054964 4.969163 3.496131 4.416272 3.359395 30 H 6.706861 6.504310 5.227090 6.129498 5.123799 16 17 18 19 20 16 C 0.000000 17 H 1.103313 0.000000 18 H 1.147712 1.780631 0.000000 19 C 4.790422 5.787705 4.687807 0.000000 20 H 5.641691 6.575159 5.612212 1.107399 0.000000 21 H 4.999653 6.055840 5.000944 1.106412 1.770565 22 C 5.227286 6.208166 4.776115 1.547202 2.173495 23 H 6.102690 7.124851 5.632302 2.199466 2.659050 24 H 5.768270 6.652962 5.284834 2.148200 2.312160 25 C 4.399466 5.330023 3.689862 2.602558 3.489913 26 H 4.140776 5.135927 3.461074 2.937458 3.975069 27 H 5.263605 6.117462 4.408003 3.518667 4.270325 28 C 3.432585 4.192722 2.689596 3.097087 3.890402 29 H 2.574610 3.312026 1.649585 3.760120 4.676619 30 H 4.135866 4.703382 3.267447 3.992369 4.646703 21 22 23 24 25 21 H 0.000000 22 C 2.218736 0.000000 23 H 2.457473 1.100447 0.000000 24 H 3.058572 1.114325 1.770676 0.000000 25 C 3.136523 1.543556 2.196888 2.143168 0.000000 26 H 3.098300 2.204030 2.569995 3.083713 1.102417 27 H 4.059870 2.144845 2.464391 2.421929 1.107138 28 C 3.836824 2.575853 3.534184 2.776483 1.554220 29 H 4.283060 3.432749 4.302833 3.836553 2.201194 30 H 4.821689 3.229637 4.117938 3.117434 2.195721 26 27 28 29 30 26 H 0.000000 27 H 1.773675 0.000000 28 C 2.182797 2.187643 0.000000 29 H 2.297498 2.828578 1.137966 0.000000 30 H 2.956159 2.310845 1.104905 1.767741 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 -0.478407 0.489960 0.637480 2 6 0 0.845879 0.512116 0.907311 3 6 0 -1.141202 -0.707998 1.093292 4 1 0 -0.658229 -1.375988 1.796821 5 6 0 1.231494 -0.925767 1.039873 6 1 0 1.041696 -1.498971 1.926372 7 6 0 -1.259133 1.553982 -0.069694 8 1 0 -1.290745 2.468784 0.558697 9 1 0 -0.730097 1.848223 -1.000056 10 6 0 -2.678449 1.075658 -0.390535 11 1 0 -3.137554 1.718783 -1.162922 12 1 0 -3.300529 1.200276 0.522663 13 6 0 -2.756822 -0.399782 -0.827305 14 1 0 -3.831973 -0.676852 -0.797321 15 1 0 -2.441624 -0.524042 -1.876775 16 6 0 -1.972811 -1.372000 0.077102 17 1 0 -2.643035 -2.154877 0.471057 18 1 0 -1.209671 -1.941491 -0.563632 19 6 0 1.892974 1.439078 0.395993 20 1 0 2.492049 1.883837 1.214303 21 1 0 1.427775 2.286476 -0.142201 22 6 0 2.829499 0.606780 -0.511772 23 1 0 3.384758 1.251794 -1.209358 24 1 0 3.591614 0.145763 0.157828 25 6 0 2.140864 -0.558475 -1.253747 26 1 0 1.412295 -0.195191 -1.997074 27 1 0 2.930894 -1.093399 -1.815408 28 6 0 1.436205 -1.547718 -0.283977 29 1 0 0.428544 -1.837212 -0.726445 30 1 0 1.993288 -2.500922 -0.240677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6688592 0.7105343 0.6247416 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 419.7509507626 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.023234 -0.004780 0.010457 Ang= -2.97 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) = 0.137775748461 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0032 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 -0.032292803 0.009575686 0.006769099 2 6 0.030128478 -0.007996666 -0.001842558 3 6 0.042350129 -0.006014127 -0.022219747 4 1 -0.015875926 0.005571914 0.017303004 5 6 -0.039370912 0.000625387 -0.004939790 6 1 0.023868081 0.003295034 0.008569959 7 6 0.001018375 -0.000481624 -0.001563499 8 1 -0.000709844 -0.000451363 -0.000615966 9 1 -0.000225079 -0.000654770 0.000133303 10 6 -0.002119440 -0.001452639 0.002397936 11 1 0.000799440 -0.000185116 -0.000152596 12 1 0.000017604 -0.000349346 -0.000629118 13 6 -0.006213286 0.000438706 0.001943726 14 1 0.000811185 -0.002025053 -0.001624527 15 1 0.001616742 0.002128087 0.000277219 16 6 -0.005098069 -0.003869330 -0.009614191 17 1 -0.000740583 0.001902494 0.002626984 18 1 -0.004075515 0.001317630 -0.000126405 19 6 -0.001404593 0.001366744 0.006653033 20 1 -0.001162646 0.000589876 0.000561693 21 1 0.001659405 -0.000743528 -0.000839172 22 6 0.002298259 -0.002841564 0.003948739 23 1 -0.002505080 0.000348541 -0.001635179 24 1 0.001855931 0.001474255 -0.001464087 25 6 0.003563648 -0.000323339 0.001984268 26 1 0.000057889 0.002740122 0.000871494 27 1 -0.001979616 -0.001688731 -0.001531443 28 6 -0.000221951 -0.003566847 -0.008059445 29 1 0.003330090 -0.000164965 -0.000315059 30 1 0.000620086 0.001434530 0.003132324 ------------------------------------------------------------------- Cartesian Forces: Max 0.042350129 RMS 0.009288152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020790567 RMS 0.003137775 Search for a saddle point. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00789 0.00193 0.00280 0.00330 0.00416 Eigenvalues --- 0.01055 0.01356 0.01544 0.01859 0.02317 Eigenvalues --- 0.02746 0.02860 0.03060 0.03076 0.03158 Eigenvalues --- 0.03167 0.03265 0.03371 0.03423 0.03496 Eigenvalues --- 0.03621 0.04185 0.04270 0.04406 0.04645 Eigenvalues --- 0.05021 0.05516 0.06038 0.06427 0.06662 Eigenvalues --- 0.06744 0.06842 0.06871 0.07073 0.07279 Eigenvalues --- 0.07383 0.07425 0.07570 0.07625 0.08389 Eigenvalues --- 0.08925 0.09522 0.09619 0.09973 0.12444 Eigenvalues --- 0.12897 0.14625 0.15368 0.15902 0.17188 Eigenvalues --- 0.17932 0.23505 0.24089 0.24598 0.24687 Eigenvalues --- 0.25021 0.25311 0.25375 0.25404 0.25416 Eigenvalues --- 0.25447 0.25453 0.25477 0.25644 0.26236 Eigenvalues --- 0.26361 0.27183 0.27447 0.27558 0.30383 Eigenvalues --- 0.31508 0.31661 0.32964 0.34585 0.34784 Eigenvalues --- 0.34972 0.35240 0.39296 0.41247 0.41827 Eigenvalues --- 0.48977 0.50059 0.67756 1.40948 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D28 D11 1 0.37238 0.30461 0.22192 -0.19436 -0.18766 D9 D30 D10 D29 D57 1 -0.17319 -0.16744 -0.16255 -0.15417 -0.14339 RFO step: Lambda0=1.576517032D-02 Lambda=-1.97056534D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15668935 RMS(Int)= 0.01404722 Iteration 2 RMS(Cart)= 0.03389952 RMS(Int)= 0.00159413 Iteration 3 RMS(Cart)= 0.00074073 RMS(Int)= 0.00154606 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00154606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55430 0.02079 0.00000 0.05002 0.05002 2.60432 R2 2.72682 -0.00668 0.00000 -0.06990 -0.07126 2.65556 R3 2.82940 0.00116 0.00000 0.00910 0.00788 2.83728 R4 2.82435 -0.00337 0.00000 -0.04684 -0.04710 2.77725 R5 2.81380 -0.00241 0.00000 -0.00701 -0.00676 2.80704 R6 2.04791 0.00322 0.00000 0.02074 0.02074 2.06865 R7 2.78060 0.01075 0.00000 0.02522 0.02598 2.80658 R8 2.02692 0.00065 0.00000 -0.01001 -0.01001 2.01690 R9 2.79098 0.00543 0.00000 0.01735 0.01713 2.80811 R10 2.09814 -0.00061 0.00000 0.00192 0.00192 2.10006 R11 2.09754 -0.00036 0.00000 -0.00210 -0.00210 2.09544 R12 2.89455 0.00105 0.00000 -0.00264 -0.00215 2.89239 R13 2.08810 -0.00028 0.00000 0.00122 0.00122 2.08932 R14 2.10129 -0.00055 0.00000 -0.00082 -0.00082 2.10047 R15 2.91155 -0.00151 0.00000 -0.02341 -0.02325 2.88830 R16 2.09889 -0.00014 0.00000 0.00089 0.00089 2.09978 R17 2.08400 -0.00007 0.00000 0.00174 0.00174 2.08574 R18 2.91400 -0.00091 0.00000 -0.00419 -0.00313 2.91087 R19 2.08496 0.00011 0.00000 0.00121 0.00121 2.08617 R20 2.16886 -0.00359 0.00000 -0.02864 -0.02864 2.14022 R21 2.09268 0.00017 0.00000 -0.00286 -0.00286 2.08982 R22 2.09082 -0.00070 0.00000 -0.00415 -0.00415 2.08666 R23 2.92379 -0.00029 0.00000 0.00997 0.01040 2.93419 R24 2.07954 -0.00007 0.00000 -0.00036 -0.00036 2.07918 R25 2.10577 -0.00027 0.00000 -0.00365 -0.00365 2.10211 R26 2.91690 0.00041 0.00000 0.00334 0.00332 2.92022 R27 2.08327 -0.00007 0.00000 0.00060 0.00060 2.08387 R28 2.09219 -0.00008 0.00000 -0.00237 -0.00237 2.08982 R29 2.93705 0.00007 0.00000 0.01008 0.00988 2.94693 R30 2.15044 -0.00261 0.00000 -0.03328 -0.03328 2.11716 R31 2.08797 -0.00034 0.00000 -0.00025 -0.00025 2.08772 A1 1.98293 -0.00285 0.00000 0.00455 0.00895 1.99188 A2 2.20621 0.00304 0.00000 -0.02012 -0.01575 2.19046 A3 2.09401 -0.00021 0.00000 0.01583 0.00653 2.10054 A4 1.82835 0.00131 0.00000 0.01135 0.01059 1.83894 A5 2.25315 -0.00258 0.00000 -0.04448 -0.04393 2.20922 A6 2.03526 0.00168 0.00000 -0.00517 -0.00772 2.02754 A7 2.10841 0.00298 0.00000 -0.08062 -0.07768 2.03073 A8 1.99993 0.00142 0.00000 0.03833 0.03210 2.03202 A9 2.00651 0.00292 0.00000 0.05640 0.05925 2.06577 A10 2.14335 0.00310 0.00000 0.02887 0.03018 2.17353 A11 1.94056 -0.00054 0.00000 -0.03929 -0.04134 1.89922 A12 2.14161 0.00078 0.00000 0.01305 0.01386 2.15547 A13 1.91034 -0.00040 0.00000 -0.00467 -0.00120 1.90914 A14 1.91319 0.00010 0.00000 -0.01488 -0.01396 1.89923 A15 1.93926 0.00121 0.00000 0.02825 0.02077 1.96003 A16 1.84372 0.00044 0.00000 0.00341 0.00257 1.84629 A17 1.92779 -0.00111 0.00000 -0.03414 -0.03248 1.89531 A18 1.92715 -0.00029 0.00000 0.02035 0.02296 1.95011 A19 1.92800 -0.00009 0.00000 -0.00116 0.00012 1.92812 A20 1.88743 -0.00092 0.00000 -0.00419 -0.00264 1.88479 A21 1.98839 0.00178 0.00000 0.00568 0.00093 1.98932 A22 1.85083 0.00042 0.00000 0.00186 0.00115 1.85199 A23 1.91566 -0.00131 0.00000 -0.00216 0.00033 1.91600 A24 1.88775 0.00004 0.00000 -0.00028 0.00008 1.88783 A25 1.85509 0.00032 0.00000 0.00735 0.00934 1.86442 A26 1.94243 0.00056 0.00000 -0.00351 -0.00262 1.93981 A27 1.99505 -0.00127 0.00000 0.00373 -0.00100 1.99405 A28 1.84861 -0.00018 0.00000 -0.00614 -0.00685 1.84176 A29 1.89553 0.00095 0.00000 0.00149 0.00257 1.89809 A30 1.91961 -0.00025 0.00000 -0.00317 -0.00143 1.91818 A31 1.99093 0.00055 0.00000 0.02491 0.02101 2.01195 A32 2.00086 -0.00027 0.00000 -0.01392 -0.01332 1.98754 A33 1.80665 0.00004 0.00000 -0.02295 -0.02116 1.78548 A34 1.92617 -0.00150 0.00000 0.00107 0.00361 1.92978 A35 1.90020 0.00065 0.00000 -0.00735 -0.00760 1.89260 A36 1.82469 0.00076 0.00000 0.01588 0.01525 1.83993 A37 1.95703 -0.00008 0.00000 0.01481 0.01497 1.97200 A38 1.92641 0.00051 0.00000 0.00395 0.00396 1.93037 A39 1.86737 -0.00011 0.00000 -0.02493 -0.02564 1.84173 A40 1.85386 -0.00005 0.00000 0.00422 0.00408 1.85794 A41 1.89879 0.00127 0.00000 0.00852 0.00837 1.90716 A42 1.96179 -0.00156 0.00000 -0.00572 -0.00516 1.95663 A43 1.94125 -0.00030 0.00000 -0.00150 -0.00118 1.94007 A44 1.85874 0.00059 0.00000 0.00275 0.00239 1.86112 A45 2.00213 -0.00028 0.00000 -0.00171 -0.00175 2.00037 A46 1.85284 -0.00006 0.00000 0.00223 0.00225 1.85510 A47 1.94215 -0.00057 0.00000 -0.00756 -0.00765 1.93450 A48 1.85631 0.00076 0.00000 0.00717 0.00725 1.86356 A49 1.95001 -0.00056 0.00000 -0.01095 -0.01064 1.93937 A50 1.86529 0.00021 0.00000 0.00725 0.00742 1.87271 A51 1.96366 0.00054 0.00000 0.00883 0.00799 1.97165 A52 1.86371 0.00001 0.00000 0.00002 -0.00008 1.86364 A53 1.90798 0.00021 0.00000 -0.00528 -0.00537 1.90261 A54 1.90979 -0.00044 0.00000 0.00017 0.00068 1.91047 A55 1.93275 -0.00129 0.00000 -0.02776 -0.02955 1.90319 A56 1.91019 0.00026 0.00000 0.02761 0.02823 1.93842 A57 1.98019 -0.00005 0.00000 -0.01288 -0.01285 1.96734 A58 1.89735 0.00192 0.00000 0.01017 0.01023 1.90758 A59 1.92299 -0.00076 0.00000 -0.00309 -0.00257 1.92042 A60 1.81546 0.00014 0.00000 0.01009 0.00992 1.82538 D1 0.41665 -0.00288 0.00000 0.15481 0.15491 0.57155 D2 2.93313 -0.00122 0.00000 0.09408 0.09348 3.02662 D3 -2.71627 -0.00016 0.00000 0.11905 0.11964 -2.59662 D4 -0.19978 0.00150 0.00000 0.05832 0.05822 -0.14156 D5 0.25655 0.01041 0.00000 -0.20281 -0.20320 0.05334 D6 -2.26384 -0.00259 0.00000 -0.24852 -0.24746 -2.51130 D7 -2.89311 0.00790 0.00000 -0.16977 -0.17006 -3.06317 D8 0.86969 -0.00511 0.00000 -0.21549 -0.21432 0.65537 D9 -1.16973 -0.00176 0.00000 0.26276 0.26241 -0.90731 D10 0.84488 -0.00140 0.00000 0.25589 0.25709 1.10196 D11 2.97973 -0.00089 0.00000 0.29024 0.29055 -3.01291 D12 1.98104 0.00113 0.00000 0.22499 0.22512 2.20616 D13 -2.28754 0.00149 0.00000 0.21812 0.21979 -2.06775 D14 -0.15268 0.00200 0.00000 0.25247 0.25325 0.10056 D15 -1.37875 -0.01054 0.00000 -0.19918 -0.20001 -1.57876 D16 1.41254 -0.00069 0.00000 -0.19032 -0.19102 1.22152 D17 2.29566 -0.01016 0.00000 -0.12976 -0.12979 2.16587 D18 -1.19623 -0.00031 0.00000 -0.12090 -0.12081 -1.31703 D19 2.24100 -0.00158 0.00000 0.12319 0.12290 2.36390 D20 0.17788 -0.00181 0.00000 0.10581 0.10527 0.28315 D21 -1.96169 -0.00014 0.00000 0.12630 0.12522 -1.83647 D22 -1.58593 -0.00011 0.00000 0.05895 0.05909 -1.52684 D23 2.63414 -0.00033 0.00000 0.04157 0.04146 2.67560 D24 0.49456 0.00134 0.00000 0.06206 0.06141 0.55597 D25 -0.68134 0.00276 0.00000 -0.02996 -0.02690 -0.70825 D26 -2.92621 0.00466 0.00000 -0.04195 -0.03942 -2.96564 D27 1.38072 0.00386 0.00000 -0.04067 -0.03911 1.34161 D28 3.04433 -0.00952 0.00000 -0.02305 -0.02209 3.02225 D29 0.79946 -0.00762 0.00000 -0.03505 -0.03460 0.76485 D30 -1.17679 -0.00843 0.00000 -0.03377 -0.03429 -1.21108 D31 0.67885 -0.00145 0.00000 0.10257 0.10114 0.77999 D32 -1.41259 -0.00319 0.00000 0.08967 0.08942 -1.32316 D33 2.85174 -0.00350 0.00000 0.06687 0.06640 2.91815 D34 -2.81264 0.00894 0.00000 0.11515 0.11402 -2.69861 D35 1.37912 0.00720 0.00000 0.10225 0.10230 1.48142 D36 -0.63974 0.00688 0.00000 0.07945 0.07928 -0.56045 D37 -2.83974 -0.00085 0.00000 -0.10700 -0.10577 -2.94551 D38 1.42513 -0.00078 0.00000 -0.10620 -0.10571 1.31942 D39 -0.67411 -0.00132 0.00000 -0.10652 -0.10454 -0.77865 D40 1.31988 -0.00040 0.00000 -0.09685 -0.09575 1.22412 D41 -0.69844 -0.00033 0.00000 -0.09606 -0.09569 -0.79413 D42 -2.79769 -0.00087 0.00000 -0.09638 -0.09452 -2.89221 D43 -0.71299 -0.00010 0.00000 -0.09275 -0.09269 -0.80569 D44 -2.73131 -0.00003 0.00000 -0.09196 -0.09263 -2.82394 D45 1.45263 -0.00056 0.00000 -0.09227 -0.09146 1.36117 D46 2.91762 -0.00068 0.00000 -0.10737 -0.10781 2.80981 D47 -1.36073 -0.00043 0.00000 -0.11227 -0.11199 -1.47272 D48 0.82701 -0.00132 0.00000 -0.11650 -0.11688 0.71013 D49 -1.19331 -0.00050 0.00000 -0.10640 -0.10670 -1.30001 D50 0.81152 -0.00026 0.00000 -0.11129 -0.11088 0.70064 D51 2.99927 -0.00115 0.00000 -0.11553 -0.11578 2.88349 D52 0.81856 -0.00067 0.00000 -0.10550 -0.10511 0.71345 D53 2.82339 -0.00043 0.00000 -0.11039 -0.10929 2.71410 D54 -1.27205 -0.00132 0.00000 -0.11463 -0.11419 -1.38623 D55 -0.13455 -0.00104 0.00000 0.15318 0.15403 0.01948 D56 2.14761 -0.00230 0.00000 0.15644 0.15725 2.30486 D57 -2.14231 -0.00183 0.00000 0.17189 0.17317 -1.96914 D58 -2.20235 -0.00130 0.00000 0.14052 0.14104 -2.06131 D59 0.07982 -0.00256 0.00000 0.14377 0.14426 0.22408 D60 2.07308 -0.00210 0.00000 0.15922 0.16018 2.23326 D61 2.06516 -0.00148 0.00000 0.14876 0.14857 2.21372 D62 -1.93586 -0.00274 0.00000 0.15201 0.15179 -1.78408 D63 0.05739 -0.00228 0.00000 0.16746 0.16771 0.22511 D64 2.77303 -0.00137 0.00000 -0.02941 -0.02902 2.74402 D65 -1.49882 -0.00126 0.00000 -0.02596 -0.02559 -1.52440 D66 0.54960 -0.00009 0.00000 -0.01620 -0.01598 0.53362 D67 -1.39243 -0.00080 0.00000 -0.02143 -0.02147 -1.41390 D68 0.61891 -0.00069 0.00000 -0.01798 -0.01804 0.60087 D69 2.66733 0.00048 0.00000 -0.00821 -0.00843 2.65890 D70 0.65568 -0.00098 0.00000 -0.01417 -0.01417 0.64151 D71 2.66701 -0.00087 0.00000 -0.01072 -0.01074 2.65628 D72 -1.56776 0.00030 0.00000 -0.00096 -0.00113 -1.56888 D73 1.16068 -0.00001 0.00000 0.01673 0.01708 1.17776 D74 -3.08978 -0.00018 0.00000 0.01520 0.01565 -3.07412 D75 -0.99324 -0.00027 0.00000 0.02537 0.02626 -0.96699 D76 -1.06230 0.00113 0.00000 0.02686 0.02680 -1.03550 D77 0.97043 0.00097 0.00000 0.02534 0.02537 0.99580 D78 3.06696 0.00088 0.00000 0.03551 0.03597 3.10294 D79 -3.07271 0.00107 0.00000 0.02398 0.02393 -3.04878 D80 -1.03998 0.00090 0.00000 0.02245 0.02250 -1.01748 D81 1.05655 0.00081 0.00000 0.03262 0.03310 1.08965 D82 0.31106 0.00104 0.00000 -0.07060 -0.07039 0.24067 D83 2.41017 0.00179 0.00000 -0.04712 -0.04751 2.36267 D84 -1.89404 0.00261 0.00000 -0.03120 -0.03140 -1.92544 D85 -1.86612 0.00123 0.00000 -0.05876 -0.05826 -1.92439 D86 0.23299 0.00198 0.00000 -0.03528 -0.03538 0.19760 D87 2.21196 0.00279 0.00000 -0.01936 -0.01928 2.19269 D88 2.38168 0.00135 0.00000 -0.05587 -0.05551 2.32617 D89 -1.80239 0.00210 0.00000 -0.03239 -0.03263 -1.83502 D90 0.17658 0.00291 0.00000 -0.01647 -0.01652 0.16006 Item Value Threshold Converged? Maximum Force 0.020791 0.000450 NO RMS Force 0.003138 0.000300 NO Maximum Displacement 0.829429 0.001800 NO RMS Displacement 0.173713 0.001200 NO Predicted change in Energy=-3.057927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526258 0.261875 0.544005 2 6 0 0.739295 0.451754 1.055490 3 6 0 -1.195351 -0.857550 1.067415 4 1 0 -0.669882 -1.416500 1.848306 5 6 0 1.256683 -0.897119 1.325217 6 1 0 1.142038 -1.415138 2.251304 7 6 0 -1.204413 1.151284 -0.457658 8 1 0 -1.167090 2.203363 -0.101661 9 1 0 -0.625218 1.132012 -1.403028 10 6 0 -2.668018 0.763509 -0.681693 11 1 0 -3.079538 1.296852 -1.558389 12 1 0 -3.254081 1.113712 0.195441 13 6 0 -2.895487 -0.739865 -0.837259 14 1 0 -3.974011 -0.923712 -0.643223 15 1 0 -2.723395 -1.062898 -1.878531 16 6 0 -2.064030 -1.608499 0.125487 17 1 0 -2.701790 -2.366227 0.613154 18 1 0 -1.309981 -2.195586 -0.482309 19 6 0 1.735054 1.457106 0.603597 20 1 0 2.232504 1.979332 1.441935 21 1 0 1.248940 2.238193 -0.007049 22 6 0 2.794307 0.659026 -0.203832 23 1 0 3.334563 1.312680 -0.904846 24 1 0 3.548215 0.297703 0.529982 25 6 0 2.244023 -0.589517 -0.929316 26 1 0 1.555717 -0.305300 -1.742633 27 1 0 3.103276 -1.100442 -1.402203 28 6 0 1.515117 -1.579114 0.030513 29 1 0 0.558513 -1.918147 -0.443992 30 1 0 2.110885 -2.502289 0.145983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378149 0.000000 3 C 1.405259 2.336081 0.000000 4 H 2.130439 2.470771 1.094685 0.000000 5 C 2.265488 1.469660 2.465866 2.062773 0.000000 6 H 2.917268 2.253322 2.678784 1.856195 1.067299 7 C 1.501423 2.560656 2.522170 3.492378 3.664913 8 H 2.144045 2.835743 3.276694 4.141618 4.186125 9 H 2.134918 2.892915 3.222809 4.131354 3.886160 10 C 2.518156 3.837288 2.802849 3.891772 4.710483 11 H 3.465614 4.704257 3.884128 4.977378 5.650796 12 H 2.878913 4.138227 2.980701 3.976433 5.066244 13 C 2.919695 4.267797 2.555796 3.552944 4.684180 14 H 3.834335 5.195458 3.263681 4.167472 5.588883 15 H 3.528614 4.784649 3.325009 4.269809 5.111996 16 C 2.457275 3.601136 1.485179 2.224549 3.601742 17 H 3.412424 4.469647 2.179867 2.560515 4.281918 18 H 2.776087 3.684123 2.050640 2.539384 3.397195 19 C 2.558449 1.485421 3.762982 3.948497 2.508375 20 H 3.371454 2.170831 4.465238 4.485605 3.039706 21 H 2.713083 2.140114 4.088111 4.525594 3.406636 22 C 3.426827 2.419076 4.453475 4.529866 2.669057 23 H 4.255503 3.364450 5.396279 5.573495 3.764834 24 H 4.074655 2.861804 4.911706 4.740128 2.703907 25 C 3.251154 2.699612 3.985984 4.109736 2.480399 26 H 3.144045 3.011505 3.971111 4.368398 3.138689 27 H 4.337874 3.746728 4.963487 4.990233 3.300009 28 C 2.796449 2.403519 2.990394 2.846935 1.485989 29 H 2.627806 2.810260 2.546617 2.648629 2.158713 30 H 3.841035 3.381543 3.805969 3.436496 2.167216 6 7 8 9 10 6 H 0.000000 7 C 4.408041 0.000000 8 H 4.895107 1.111304 0.000000 9 H 4.792214 1.108857 1.770586 0.000000 10 C 5.278779 1.530588 2.159260 2.197533 0.000000 11 H 6.300028 2.179196 2.569295 2.464751 1.105621 12 H 5.472432 2.151532 2.373003 3.076746 1.111520 13 C 5.128042 2.565204 3.491569 2.996355 1.528423 14 H 5.898622 3.465647 4.236825 4.002214 2.133966 15 H 5.667555 3.037892 4.030858 3.073448 2.184319 16 C 3.851669 2.948797 3.922549 3.452092 2.577356 17 H 4.285221 3.970096 4.873132 4.540355 3.387184 18 H 3.754216 3.348625 4.417699 3.519877 3.261942 19 C 3.363985 3.140104 3.078430 3.114982 4.638975 20 H 3.656039 4.013292 3.740336 4.120478 5.477512 21 H 4.296326 2.720912 2.418133 2.585510 4.239386 22 C 3.613841 4.036894 4.253009 3.654441 5.484183 23 H 4.712690 4.563807 4.658681 3.995084 6.031780 24 H 3.418547 4.928642 5.124902 4.674414 6.350330 25 C 3.465886 3.891601 4.485631 3.379439 5.100994 26 H 4.165862 3.375073 4.049674 2.633947 4.484182 27 H 4.158558 4.951628 5.553608 4.345747 6.107478 28 C 2.257873 3.884485 4.638840 3.739823 4.847034 29 H 2.803238 3.539704 4.481266 3.409464 4.202176 30 H 2.559871 4.970330 5.740175 4.805605 5.847085 11 12 13 14 15 11 H 0.000000 12 H 1.771984 0.000000 13 C 2.168437 2.151931 0.000000 14 H 2.562910 2.317919 1.111154 0.000000 15 H 2.407851 3.052968 1.103727 1.763348 0.000000 16 C 3.508241 2.971792 1.540365 2.169764 2.179112 17 H 4.275095 3.548166 2.187754 2.297364 2.812050 18 H 4.060345 3.897476 2.181500 2.956452 2.286953 19 C 5.280167 5.017567 5.323970 6.310014 5.691146 20 H 6.138853 5.692597 6.235787 7.162148 6.696386 21 H 4.693453 4.645714 5.170527 6.138532 5.493550 22 C 6.061659 6.078582 5.893376 6.964786 6.017863 23 H 6.447330 6.682848 6.559805 7.647558 6.579536 24 H 7.020449 6.859229 6.668373 7.710522 6.854580 25 C 5.682818 5.864744 5.142533 6.233577 5.079404 26 H 4.907793 5.376234 4.563088 5.671774 4.347784 27 H 6.633144 6.918883 6.036086 7.120061 5.846229 28 C 5.648597 5.479395 4.572833 5.569021 4.677169 29 H 4.981316 4.912934 3.670575 4.644606 3.682428 30 H 6.654235 6.469990 5.397838 6.335669 5.435142 16 17 18 19 20 16 C 0.000000 17 H 1.103951 0.000000 18 H 1.132554 1.779407 0.000000 19 C 4.905055 5.856923 4.877867 0.000000 20 H 5.750284 6.627067 5.803607 1.105887 0.000000 21 H 5.078423 6.098656 5.141239 1.104215 1.770300 22 C 5.371551 6.326666 5.007149 1.552705 2.183433 23 H 6.224121 7.230231 5.835946 2.203336 2.677002 24 H 5.940919 6.794557 5.553674 2.153413 2.321773 25 C 4.550853 5.476950 3.925585 2.607209 3.495990 26 H 4.276771 5.284271 3.657024 2.939903 3.977317 27 H 5.412302 6.273967 4.639222 3.526516 4.281632 28 C 3.580528 4.329125 2.936700 3.097649 3.894777 29 H 2.701467 3.456575 1.889368 3.724785 4.642123 30 H 4.269566 4.837210 3.491581 4.003432 4.666820 21 22 23 24 25 21 H 0.000000 22 C 2.218254 0.000000 23 H 2.452027 1.100255 0.000000 24 H 3.056234 1.112391 1.770468 0.000000 25 C 3.136352 1.545315 2.192768 2.148866 0.000000 26 H 3.094465 2.198167 2.546377 3.081953 1.102737 27 H 4.065894 2.151112 2.474675 2.426132 1.105885 28 C 3.826760 2.588535 3.542281 2.811654 1.559448 29 H 4.235891 3.420274 4.284517 3.846679 2.200396 30 H 4.820636 3.253206 4.141935 3.170699 2.198339 26 27 28 29 30 26 H 0.000000 27 H 1.772874 0.000000 28 C 2.183643 2.191814 0.000000 29 H 2.298295 2.839477 1.120353 0.000000 30 H 2.949889 2.312336 1.104774 1.760440 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 -0.411927 0.346611 0.590656 2 6 0 0.911033 0.352868 0.976706 3 6 0 -1.121324 -0.798926 0.989723 4 1 0 -0.570944 -1.524062 1.597665 5 6 0 1.330869 -1.055311 0.950815 6 1 0 1.265481 -1.721555 1.782061 7 6 0 -1.106622 1.446260 -0.159304 8 1 0 -0.939544 2.412321 0.363964 9 1 0 -0.630840 1.556228 -1.154846 10 6 0 -2.614156 1.208148 -0.274819 11 1 0 -3.063686 1.917353 -0.994089 12 1 0 -3.074190 1.435639 0.711129 13 6 0 -2.989441 -0.223403 -0.656791 14 1 0 -4.054645 -0.363201 -0.373136 15 1 0 -2.953872 -0.365895 -1.750703 16 6 0 -2.144970 -1.306407 0.040845 17 1 0 -2.794714 -2.092784 0.462925 18 1 0 -1.512168 -1.826353 -0.741392 19 6 0 1.941205 1.350819 0.590293 20 1 0 2.566087 1.678347 1.441899 21 1 0 1.466977 2.260696 0.182222 22 6 0 2.837237 0.638250 -0.458641 23 1 0 3.359350 1.367531 -1.095908 24 1 0 3.626776 0.099520 0.110405 25 6 0 2.106745 -0.418565 -1.317432 26 1 0 1.367225 0.054155 -1.985021 27 1 0 2.864323 -0.895292 -1.966885 28 6 0 1.394144 -1.510700 -0.462260 29 1 0 0.367757 -1.691544 -0.873373 30 1 0 1.913874 -2.478970 -0.575660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7376818 0.6915970 0.6146504 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 419.7197760767 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998970 -0.041445 -0.011497 0.014480 Ang= -5.20 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) = 0.132703301107 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046768863 0.005567755 -0.002136864 2 6 0.039283124 -0.010310858 0.003505488 3 6 0.027150993 -0.000496630 -0.024415671 4 1 -0.020021730 -0.001408147 0.011862240 5 6 -0.026071886 0.006760609 0.000042518 6 1 0.023328350 0.004329811 0.005947138 7 6 0.002429478 0.002713607 0.000869956 8 1 0.001022403 0.000026770 -0.000587830 9 1 -0.001657352 -0.001045918 -0.000619635 10 6 -0.000379133 0.002740134 0.001841914 11 1 0.000827190 0.000300688 -0.000101619 12 1 -0.000292717 0.000513185 -0.000196221 13 6 -0.005498284 -0.003965905 0.003277981 14 1 0.000180447 -0.002156931 -0.001072968 15 1 0.001899777 0.000863874 -0.000216007 16 6 -0.001781419 -0.002536559 -0.001122145 17 1 -0.000504600 0.002291691 0.001988277 18 1 -0.004029252 -0.001663126 -0.000440788 19 6 0.000003424 0.003089666 0.007604706 20 1 -0.000535700 0.000241784 0.000592864 21 1 0.001494144 0.000669538 -0.000825029 22 6 0.002522488 -0.002087815 0.002232719 23 1 -0.002330868 0.000730397 -0.001288637 24 1 0.001685880 0.001171166 -0.000972470 25 6 0.002661620 -0.000634596 0.001590416 26 1 0.000080062 0.002050057 0.000697353 27 1 -0.001532788 -0.001418350 -0.001079583 28 6 0.002090444 -0.006150060 -0.007029015 29 1 0.003978715 -0.001329699 -0.002886686 30 1 0.000766054 0.001143863 0.002937597 ------------------------------------------------------------------- Cartesian Forces: Max 0.046768863 RMS 0.009111711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047416479 RMS 0.005535207 Search for a saddle point. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01236 0.00134 0.00287 0.00314 0.00357 Eigenvalues --- 0.00904 0.01337 0.01638 0.01853 0.02334 Eigenvalues --- 0.02755 0.02869 0.03060 0.03076 0.03158 Eigenvalues --- 0.03168 0.03256 0.03368 0.03414 0.03494 Eigenvalues --- 0.03624 0.04179 0.04255 0.04422 0.04637 Eigenvalues --- 0.05125 0.05602 0.06052 0.06432 0.06662 Eigenvalues --- 0.06736 0.06839 0.06873 0.07073 0.07280 Eigenvalues --- 0.07380 0.07414 0.07572 0.07628 0.08384 Eigenvalues --- 0.08889 0.09496 0.09619 0.09916 0.12221 Eigenvalues --- 0.12746 0.14448 0.15255 0.15670 0.17073 Eigenvalues --- 0.17864 0.23494 0.24044 0.24559 0.24643 Eigenvalues --- 0.24996 0.25302 0.25373 0.25402 0.25414 Eigenvalues --- 0.25446 0.25452 0.25475 0.25634 0.26191 Eigenvalues --- 0.26352 0.27145 0.27431 0.27536 0.30218 Eigenvalues --- 0.31501 0.31625 0.32874 0.34317 0.34759 Eigenvalues --- 0.34820 0.35205 0.39116 0.40901 0.41705 Eigenvalues --- 0.48933 0.49983 0.67520 1.39651 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D9 D10 1 -0.38239 -0.29031 0.22740 0.21546 0.21454 D16 D18 D6 D1 D32 1 -0.20907 -0.19243 -0.17486 0.15949 0.15470 RFO step: Lambda0=1.682956183D-05 Lambda=-2.63981313D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12955231 RMS(Int)= 0.00828164 Iteration 2 RMS(Cart)= 0.00989541 RMS(Int)= 0.00289818 Iteration 3 RMS(Cart)= 0.00013165 RMS(Int)= 0.00289723 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00289723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60432 0.04742 0.00000 0.05095 0.05095 2.65527 R2 2.65556 0.00301 0.00000 -0.01486 -0.01455 2.64101 R3 2.83728 0.00127 0.00000 -0.02916 -0.02847 2.80880 R4 2.77725 -0.00021 0.00000 -0.04879 -0.04727 2.72998 R5 2.80704 0.00224 0.00000 -0.00484 -0.00389 2.80315 R6 2.06865 -0.00043 0.00000 -0.01257 -0.01257 2.05608 R7 2.80658 0.00397 0.00000 0.01296 0.01448 2.82107 R8 2.01690 0.00055 0.00000 -0.00849 -0.00849 2.00841 R9 2.80811 0.01097 0.00000 0.02885 0.03017 2.83828 R10 2.10006 -0.00013 0.00000 -0.00024 -0.00024 2.09983 R11 2.09544 -0.00032 0.00000 -0.00116 -0.00116 2.09428 R12 2.89239 -0.00005 0.00000 0.00236 0.00339 2.89578 R13 2.08932 -0.00008 0.00000 -0.00041 -0.00041 2.08891 R14 2.10047 0.00016 0.00000 -0.00054 -0.00054 2.09993 R15 2.88830 0.00397 0.00000 0.03375 0.03146 2.91976 R16 2.09978 -0.00001 0.00000 -0.00061 -0.00061 2.09916 R17 2.08574 0.00025 0.00000 0.00139 0.00139 2.08713 R18 2.91087 -0.00216 0.00000 0.00484 0.00370 2.91457 R19 2.08617 -0.00040 0.00000 0.00063 0.00063 2.08680 R20 2.14022 -0.00158 0.00000 -0.03988 -0.03988 2.10034 R21 2.08982 0.00032 0.00000 -0.00146 -0.00146 2.08837 R22 2.08666 0.00027 0.00000 0.00036 0.00036 2.08703 R23 2.93419 -0.00103 0.00000 0.00987 0.00862 2.94280 R24 2.07918 0.00011 0.00000 -0.00050 -0.00050 2.07868 R25 2.10211 0.00012 0.00000 -0.00001 -0.00001 2.10211 R26 2.92022 -0.00119 0.00000 0.00455 0.00294 2.92316 R27 2.08387 -0.00004 0.00000 -0.00056 -0.00056 2.08331 R28 2.08982 -0.00007 0.00000 -0.00093 -0.00093 2.08889 R29 2.94693 -0.00026 0.00000 0.01218 0.01145 2.95838 R30 2.11716 -0.00177 0.00000 -0.04203 -0.04203 2.07513 R31 2.08772 -0.00024 0.00000 -0.00245 -0.00245 2.08527 A1 1.99188 0.02147 0.00000 -0.06633 -0.06615 1.92574 A2 2.19046 -0.01573 0.00000 0.02529 0.02526 2.21572 A3 2.10054 -0.00574 0.00000 0.04103 0.04086 2.14140 A4 1.83894 0.02283 0.00000 0.00612 0.00270 1.84164 A5 2.20922 -0.01286 0.00000 0.05694 0.05522 2.26444 A6 2.02754 -0.00917 0.00000 0.00422 0.00370 2.03124 A7 2.03073 0.00898 0.00000 0.17343 0.16983 2.20056 A8 2.03202 0.00646 0.00000 0.03242 0.02636 2.05838 A9 2.06577 -0.00911 0.00000 -0.08176 -0.09706 1.96870 A10 2.17353 -0.00022 0.00000 0.03607 0.02372 2.19725 A11 1.89922 0.00519 0.00000 0.01958 0.01478 1.91400 A12 2.15547 -0.00191 0.00000 0.02490 0.01229 2.16776 A13 1.90914 -0.00050 0.00000 0.01559 0.01577 1.92491 A14 1.89923 -0.00024 0.00000 0.00922 0.00922 1.90845 A15 1.96003 0.00208 0.00000 -0.03380 -0.03451 1.92552 A16 1.84629 0.00044 0.00000 0.00131 0.00114 1.84743 A17 1.89531 -0.00065 0.00000 0.01444 0.01337 1.90868 A18 1.95011 -0.00122 0.00000 -0.00412 -0.00261 1.94750 A19 1.92812 -0.00105 0.00000 -0.01271 -0.01204 1.91608 A20 1.88479 -0.00144 0.00000 -0.00224 -0.00180 1.88299 A21 1.98932 0.00322 0.00000 0.02025 0.01837 2.00768 A22 1.85199 0.00045 0.00000 0.00196 0.00164 1.85363 A23 1.91600 -0.00053 0.00000 -0.00308 -0.00259 1.91341 A24 1.88783 -0.00084 0.00000 -0.00521 -0.00453 1.88330 A25 1.86442 -0.00035 0.00000 -0.00614 -0.00425 1.86017 A26 1.93981 0.00204 0.00000 0.00305 0.00208 1.94189 A27 1.99405 -0.00160 0.00000 0.01006 0.00865 2.00270 A28 1.84176 -0.00014 0.00000 0.00194 0.00169 1.84345 A29 1.89809 0.00074 0.00000 -0.00439 -0.00393 1.89416 A30 1.91818 -0.00058 0.00000 -0.00533 -0.00490 1.91329 A31 2.01195 -0.00097 0.00000 -0.02548 -0.02248 1.98947 A32 1.98754 0.00090 0.00000 -0.00126 -0.00506 1.98248 A33 1.78548 0.00096 0.00000 0.02325 0.02392 1.80941 A34 1.92978 -0.00231 0.00000 -0.02360 -0.02251 1.90727 A35 1.89260 0.00208 0.00000 0.03510 0.03171 1.92431 A36 1.83993 -0.00014 0.00000 0.00205 0.00265 1.84259 A37 1.97200 0.00028 0.00000 0.00964 0.00897 1.98097 A38 1.93037 -0.00223 0.00000 0.00461 0.00469 1.93507 A39 1.84173 0.00429 0.00000 -0.01705 -0.01618 1.82556 A40 1.85794 0.00053 0.00000 -0.00038 -0.00030 1.85764 A41 1.90716 -0.00274 0.00000 -0.00195 -0.00166 1.90550 A42 1.95663 -0.00021 0.00000 0.00553 0.00478 1.96142 A43 1.94007 -0.00191 0.00000 -0.00678 -0.00597 1.93411 A44 1.86112 -0.00094 0.00000 -0.00267 -0.00201 1.85911 A45 2.00037 0.00432 0.00000 0.01144 0.00901 2.00938 A46 1.85510 0.00074 0.00000 0.00330 0.00293 1.85803 A47 1.93450 -0.00032 0.00000 0.00017 0.00070 1.93519 A48 1.86356 -0.00218 0.00000 -0.00610 -0.00512 1.85844 A49 1.93937 0.00245 0.00000 -0.00470 -0.00488 1.93449 A50 1.87271 -0.00061 0.00000 -0.00452 -0.00423 1.86848 A51 1.97165 -0.00300 0.00000 0.01822 0.01810 1.98974 A52 1.86364 -0.00046 0.00000 0.00307 0.00301 1.86664 A53 1.90261 0.00088 0.00000 -0.00719 -0.00714 1.89547 A54 1.91047 0.00084 0.00000 -0.00563 -0.00560 1.90487 A55 1.90319 -0.00126 0.00000 -0.03497 -0.03223 1.87097 A56 1.93842 0.00098 0.00000 0.02496 0.02443 1.96285 A57 1.96734 0.00095 0.00000 -0.01171 -0.01326 1.95408 A58 1.90758 0.00128 0.00000 0.00602 0.00538 1.91296 A59 1.92042 -0.00168 0.00000 0.00154 0.00009 1.92051 A60 1.82538 -0.00018 0.00000 0.01707 0.01746 1.84285 D1 0.57155 0.00308 0.00000 0.04107 0.04018 0.61174 D2 3.02662 0.00348 0.00000 0.13425 0.13613 -3.12043 D3 -2.59662 0.00286 0.00000 0.04154 0.03965 -2.55697 D4 -0.14156 0.00326 0.00000 0.13472 0.13560 -0.00596 D5 0.05334 0.00427 0.00000 0.08693 0.10005 0.15340 D6 -2.51130 -0.00321 0.00000 -0.09290 -0.09824 -2.60954 D7 -3.06317 0.00468 0.00000 0.08664 0.10072 -2.96245 D8 0.65537 -0.00281 0.00000 -0.09319 -0.09757 0.55780 D9 -0.90731 0.00144 0.00000 0.10169 0.10282 -0.80449 D10 1.10196 0.00156 0.00000 0.11674 0.11817 1.22013 D11 -3.01291 0.00125 0.00000 0.09481 0.09799 -2.91492 D12 2.20616 0.00157 0.00000 0.10067 0.10072 2.30688 D13 -2.06775 0.00169 0.00000 0.11573 0.11607 -1.95167 D14 0.10056 0.00138 0.00000 0.09379 0.09590 0.19646 D15 -1.57876 -0.01078 0.00000 -0.18167 -0.18350 -1.76226 D16 1.22152 -0.00188 0.00000 0.06354 0.06271 1.28423 D17 2.16587 -0.00765 0.00000 -0.28763 -0.28823 1.87764 D18 -1.31703 0.00126 0.00000 -0.04242 -0.04202 -1.35905 D19 2.36390 -0.00766 0.00000 -0.03692 -0.03746 2.32644 D20 0.28315 -0.00697 0.00000 -0.04609 -0.04647 0.23668 D21 -1.83647 -0.00809 0.00000 -0.04489 -0.04494 -1.88142 D22 -1.52684 0.00282 0.00000 0.06845 0.06954 -1.45730 D23 2.67560 0.00351 0.00000 0.05929 0.06053 2.73613 D24 0.55597 0.00239 0.00000 0.06048 0.06206 0.61803 D25 -0.70825 0.00204 0.00000 0.03656 0.03509 -0.67316 D26 -2.96564 0.00547 0.00000 0.09678 0.09235 -2.87329 D27 1.34161 0.00471 0.00000 0.08153 0.07757 1.41918 D28 3.02225 -0.01190 0.00000 -0.23487 -0.22378 2.79847 D29 0.76485 -0.00847 0.00000 -0.17466 -0.16652 0.59834 D30 -1.21108 -0.00924 0.00000 -0.18990 -0.18129 -1.39238 D31 0.77999 -0.00006 0.00000 -0.01877 -0.01845 0.76154 D32 -1.32316 -0.00144 0.00000 -0.01916 -0.01900 -1.34216 D33 2.91815 -0.00248 0.00000 -0.04977 -0.04884 2.86931 D34 -2.69861 0.00911 0.00000 0.22602 0.22542 -2.47320 D35 1.48142 0.00773 0.00000 0.22563 0.22487 1.70629 D36 -0.56045 0.00670 0.00000 0.19502 0.19502 -0.36543 D37 -2.94551 -0.00043 0.00000 -0.02187 -0.02261 -2.96812 D38 1.31942 0.00041 0.00000 -0.01609 -0.01714 1.30228 D39 -0.77865 0.00045 0.00000 -0.02078 -0.02187 -0.80052 D40 1.22412 -0.00069 0.00000 -0.02966 -0.02914 1.19498 D41 -0.79413 0.00015 0.00000 -0.02388 -0.02367 -0.81780 D42 -2.89221 0.00019 0.00000 -0.02857 -0.02839 -2.92060 D43 -0.80569 -0.00013 0.00000 -0.03773 -0.03724 -0.84293 D44 -2.82394 0.00071 0.00000 -0.03194 -0.03177 -2.85571 D45 1.36117 0.00075 0.00000 -0.03663 -0.03650 1.32467 D46 2.80981 -0.00125 0.00000 -0.03788 -0.03769 2.77212 D47 -1.47272 -0.00058 0.00000 -0.03748 -0.03703 -1.50975 D48 0.71013 -0.00095 0.00000 -0.03424 -0.03506 0.67507 D49 -1.30001 -0.00067 0.00000 -0.04208 -0.04204 -1.34206 D50 0.70064 0.00000 0.00000 -0.04169 -0.04138 0.65926 D51 2.88349 -0.00038 0.00000 -0.03845 -0.03941 2.84408 D52 0.71345 -0.00088 0.00000 -0.04428 -0.04396 0.66949 D53 2.71410 -0.00021 0.00000 -0.04388 -0.04329 2.67081 D54 -1.38623 -0.00059 0.00000 -0.04064 -0.04133 -1.42756 D55 0.01948 -0.00178 0.00000 0.03481 0.03696 0.05644 D56 2.30486 -0.00357 0.00000 -0.01251 -0.00934 2.29552 D57 -1.96914 -0.00381 0.00000 -0.00286 -0.00077 -1.96991 D58 -2.06131 -0.00083 0.00000 0.03926 0.03961 -2.02169 D59 0.22408 -0.00262 0.00000 -0.00806 -0.00669 0.21739 D60 2.23326 -0.00286 0.00000 0.00160 0.00189 2.23514 D61 2.21372 -0.00076 0.00000 0.04229 0.04242 2.25614 D62 -1.78408 -0.00254 0.00000 -0.00503 -0.00388 -1.78796 D63 0.22511 -0.00279 0.00000 0.00463 0.00469 0.22980 D64 2.74402 -0.00149 0.00000 -0.05244 -0.05242 2.69160 D65 -1.52440 -0.00213 0.00000 -0.05352 -0.05313 -1.57753 D66 0.53362 -0.00297 0.00000 -0.05627 -0.05564 0.47798 D67 -1.41390 -0.00014 0.00000 -0.05197 -0.05200 -1.46589 D68 0.60087 -0.00078 0.00000 -0.05305 -0.05271 0.54816 D69 2.65890 -0.00162 0.00000 -0.05580 -0.05522 2.60367 D70 0.64151 -0.00138 0.00000 -0.05033 -0.05052 0.59098 D71 2.65628 -0.00203 0.00000 -0.05141 -0.05124 2.60504 D72 -1.56888 -0.00286 0.00000 -0.05416 -0.05375 -1.62264 D73 1.17776 0.00115 0.00000 0.01661 0.01639 1.19415 D74 -3.07412 0.00156 0.00000 0.01511 0.01492 -3.05920 D75 -0.96699 0.00035 0.00000 0.01621 0.01617 -0.95082 D76 -1.03550 0.00051 0.00000 0.01639 0.01658 -1.01892 D77 0.99580 0.00092 0.00000 0.01489 0.01511 1.01092 D78 3.10294 -0.00029 0.00000 0.01599 0.01636 3.11930 D79 -3.04878 0.00102 0.00000 0.01582 0.01564 -3.03315 D80 -1.01748 0.00143 0.00000 0.01432 0.01417 -1.00331 D81 1.08965 0.00022 0.00000 0.01542 0.01542 1.10507 D82 0.24067 0.00361 0.00000 0.02500 0.02444 0.26511 D83 2.36267 0.00481 0.00000 0.03759 0.03754 2.40021 D84 -1.92544 0.00439 0.00000 0.06223 0.06165 -1.86379 D85 -1.92439 0.00189 0.00000 0.02364 0.02340 -1.90099 D86 0.19760 0.00309 0.00000 0.03623 0.03651 0.23411 D87 2.19269 0.00267 0.00000 0.06087 0.06061 2.25330 D88 2.32617 0.00147 0.00000 0.02718 0.02690 2.35308 D89 -1.83502 0.00268 0.00000 0.03977 0.04001 -1.79501 D90 0.16006 0.00225 0.00000 0.06442 0.06412 0.22418 Item Value Threshold Converged? Maximum Force 0.047416 0.000450 NO RMS Force 0.005535 0.000300 NO Maximum Displacement 0.523066 0.001800 NO RMS Displacement 0.131305 0.001200 NO Predicted change in Energy=-2.214083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549495 0.239645 0.420438 2 6 0 0.732256 0.412214 0.969679 3 6 0 -1.183580 -0.860917 1.003425 4 1 0 -0.826500 -1.425417 1.862290 5 6 0 1.224829 -0.921090 1.227893 6 1 0 1.241157 -1.407178 2.172883 7 6 0 -1.203800 1.092227 -0.606324 8 1 0 -1.078128 2.166601 -0.352066 9 1 0 -0.694549 0.950108 -1.580320 10 6 0 -2.697649 0.763281 -0.697993 11 1 0 -3.138443 1.267243 -1.577563 12 1 0 -3.198521 1.199684 0.192806 13 6 0 -3.033677 -0.744197 -0.740986 14 1 0 -4.092179 -0.842326 -0.418675 15 1 0 -3.000190 -1.132698 -1.774319 16 6 0 -2.159280 -1.626882 0.172827 17 1 0 -2.809063 -2.298455 0.761233 18 1 0 -1.515651 -2.295155 -0.439114 19 6 0 1.754364 1.448834 0.684925 20 1 0 2.199673 1.890336 1.594902 21 1 0 1.316736 2.286339 0.113275 22 6 0 2.861079 0.699622 -0.114411 23 1 0 3.418305 1.396537 -0.757678 24 1 0 3.586726 0.314115 0.635405 25 6 0 2.372379 -0.525573 -0.922422 26 1 0 1.730561 -0.211130 -1.761809 27 1 0 3.267658 -1.002002 -1.362176 28 6 0 1.595389 -1.582875 -0.068482 29 1 0 0.717131 -1.933714 -0.626535 30 1 0 2.223047 -2.476675 0.089101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405109 0.000000 3 C 1.397560 2.300528 0.000000 4 H 2.219932 2.569701 1.088033 0.000000 5 C 2.268813 1.444646 2.419595 2.205619 0.000000 6 H 2.998253 2.239836 2.746886 2.090934 1.062805 7 C 1.486355 2.587376 2.531101 3.546116 3.649114 8 H 2.142283 2.846467 3.318786 4.227208 4.163378 9 H 2.128105 2.971127 3.192914 4.184745 3.882196 10 C 2.477831 3.829964 2.797364 3.853134 4.683158 11 H 3.427917 4.711881 3.874539 4.942478 5.630055 12 H 2.826805 4.083460 2.993855 3.912137 5.013493 13 C 2.913419 4.294870 2.545477 3.480336 4.694960 14 H 3.798075 5.174608 3.237693 4.025848 5.566683 15 H 3.564574 4.883383 3.330135 4.246826 5.187373 16 C 2.477224 3.626825 1.492844 2.161290 3.614346 17 H 3.415221 4.464540 2.183430 2.430037 4.288029 18 H 2.845610 3.790466 2.061123 2.554962 3.489584 19 C 2.615312 1.483364 3.750721 4.038362 2.488325 20 H 3.414978 2.174641 4.400641 4.497048 2.998188 21 H 2.786777 2.141820 4.116937 4.629217 3.396825 22 C 3.482766 2.406188 4.477065 4.692694 2.665671 23 H 4.297650 3.341783 5.419864 5.731145 3.758354 24 H 4.142473 2.875650 4.926658 4.899774 2.730445 25 C 3.305478 2.673854 4.057856 4.335571 2.469243 26 H 3.188112 2.974255 4.069516 4.598603 3.114181 27 H 4.392045 3.723683 5.042767 5.228632 3.299720 28 C 2.856772 2.408973 3.064780 3.101325 1.501952 29 H 2.724698 2.837517 2.724035 2.972442 2.173031 30 H 3.895532 3.368019 3.879661 3.680907 2.170975 6 7 8 9 10 6 H 0.000000 7 C 4.466411 0.000000 8 H 4.952408 1.111180 0.000000 9 H 4.836350 1.108243 1.770761 0.000000 10 C 5.335448 1.532382 2.170673 2.196774 0.000000 11 H 6.356042 2.171815 2.560388 2.464386 1.105406 12 H 5.516083 2.151527 2.393300 3.078334 1.111235 13 C 5.215782 2.595965 3.528197 3.007768 1.545073 14 H 5.956484 3.481442 4.259411 4.013244 2.144925 15 H 5.800411 3.088935 4.074617 3.113149 2.201078 16 C 3.951134 2.985560 3.979311 3.443811 2.600201 17 H 4.380801 3.992969 4.916533 4.528487 3.393520 18 H 3.900131 3.405814 4.484002 3.536707 3.289098 19 C 3.261013 3.247341 3.100572 3.373015 4.711991 20 H 3.482300 4.131102 3.822432 4.398020 5.523711 21 H 4.229630 2.880421 2.442591 2.949414 4.369571 22 C 3.506347 4.113314 4.210209 3.854104 5.589640 23 H 4.603149 4.634584 4.579894 4.218010 6.148940 24 H 3.290651 5.009640 5.115434 4.862431 6.439959 25 C 3.411423 3.937798 4.413514 3.466484 5.236096 26 H 4.141479 3.412383 3.940776 2.694915 4.657276 27 H 4.094816 4.995102 5.472314 4.422375 6.256377 28 C 2.275976 3.909079 4.613749 3.734363 4.932636 29 H 2.896305 3.584230 4.484515 3.349474 4.351966 30 H 2.539701 4.996394 5.714228 4.800226 5.943911 11 12 13 14 15 11 H 0.000000 12 H 1.772676 0.000000 13 C 2.180992 2.162825 0.000000 14 H 2.588999 2.311350 1.110829 0.000000 15 H 2.411959 3.057601 1.104460 1.764802 0.000000 16 C 3.521163 3.011626 1.542322 2.168294 2.177780 17 H 4.276992 3.565356 2.173208 2.271316 2.797238 18 H 4.076788 3.930047 2.191119 2.957976 2.310397 19 C 5.393643 4.983505 5.456000 6.375688 5.942892 20 H 6.240854 5.619909 6.307542 7.149079 6.894125 21 H 4.872998 4.644856 5.370289 6.271194 5.821398 22 C 6.201392 6.087955 6.101258 7.128672 6.361381 23 H 6.609075 6.687642 6.797874 7.844412 6.973354 24 H 7.143779 6.857092 6.844283 7.836710 7.161529 25 C 5.832029 5.937607 5.413516 6.491888 5.473466 26 H 5.091830 5.486963 4.901449 6.008886 4.819693 27 H 6.799558 7.005488 6.337126 7.421785 6.282743 28 C 5.727971 5.549096 4.752251 5.746257 4.922588 29 H 5.100591 5.081518 3.936573 4.935969 3.972091 30 H 6.748353 6.551318 5.596755 6.543012 5.706208 16 17 18 19 20 16 C 0.000000 17 H 1.104287 0.000000 18 H 1.111449 1.764584 0.000000 19 C 5.003886 5.905325 5.096461 0.000000 20 H 5.778718 6.582432 5.954762 1.105117 0.000000 21 H 5.234456 6.201807 5.414577 1.104408 1.769637 22 C 5.540679 6.473464 5.313181 1.557265 2.185637 23 H 6.412204 7.398660 6.170413 2.202848 2.695094 24 H 6.082601 6.909955 5.830707 2.155828 2.308468 25 C 4.790448 5.729324 4.299046 2.619883 3.493331 26 H 4.569248 5.597397 4.078060 2.956781 3.987949 27 H 5.674361 6.566293 5.040272 3.533734 4.272062 28 C 3.762672 4.538687 3.212986 3.127963 3.898102 29 H 3.001144 3.806965 2.269600 3.773249 4.664340 30 H 4.464745 5.079926 3.780188 3.998036 4.619391 21 22 23 24 25 21 H 0.000000 22 C 2.225872 0.000000 23 H 2.442724 1.099993 0.000000 24 H 3.052073 1.112387 1.772198 0.000000 25 C 3.177090 1.546872 2.194449 2.146285 0.000000 26 H 3.150325 2.195783 2.537982 3.076991 1.102441 27 H 4.098322 2.148894 2.478124 2.413358 1.105392 28 C 3.883491 2.610340 3.560184 2.838917 1.565508 29 H 4.326164 3.434129 4.290001 3.857435 2.193230 30 H 4.848535 3.246131 4.140948 3.153820 2.202789 26 27 28 29 30 26 H 0.000000 27 H 1.774219 0.000000 28 C 2.183417 2.192611 0.000000 29 H 2.298518 2.813262 1.098111 0.000000 30 H 2.966666 2.317775 1.103480 1.753489 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 -0.447232 0.348536 0.486320 2 6 0 0.890764 0.315491 0.914112 3 6 0 -1.126363 -0.790610 0.927117 4 1 0 -0.746269 -1.533010 1.625820 5 6 0 1.275679 -1.076301 0.872231 6 1 0 1.333595 -1.732150 1.706535 7 6 0 -1.110040 1.427463 -0.292047 8 1 0 -0.859166 2.421526 0.136463 9 1 0 -0.709783 1.433580 -1.325468 10 6 0 -2.630483 1.237107 -0.277554 11 1 0 -3.101255 1.930567 -0.998255 12 1 0 -3.002092 1.534178 0.726687 13 6 0 -3.111484 -0.204807 -0.554632 14 1 0 -4.139814 -0.280821 -0.141475 15 1 0 -3.211799 -0.392253 -1.638437 16 6 0 -2.243967 -1.308684 0.083823 17 1 0 -2.897180 -2.027690 0.608984 18 1 0 -1.727010 -1.896417 -0.705256 19 6 0 1.976159 1.305935 0.710865 20 1 0 2.544538 1.531953 1.631269 21 1 0 1.569105 2.267438 0.350954 22 6 0 2.926845 0.638969 -0.326645 23 1 0 3.485631 1.400243 -0.890739 24 1 0 3.679128 0.064213 0.257419 25 6 0 2.250131 -0.370220 -1.283936 26 1 0 1.565783 0.145492 -1.977539 27 1 0 3.050870 -0.821972 -1.897637 28 6 0 1.458781 -1.507327 -0.554847 29 1 0 0.502819 -1.678017 -1.067535 30 1 0 2.010160 -2.460169 -0.630627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7862265 0.6617537 0.5886733 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 417.0070905485 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006999 0.004499 0.003045 Ang= -1.02 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) = 0.114269350863 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0026 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 -0.013678822 -0.002346271 0.017472394 2 6 0.017840792 -0.005734926 -0.001236252 3 6 0.010519240 -0.008548899 -0.024006696 4 1 -0.005541502 0.009356963 0.006914588 5 6 -0.017138787 -0.001812246 -0.004101887 6 1 0.020256806 0.003777832 0.003911475 7 6 -0.002091859 -0.000038589 -0.001956372 8 1 0.000549572 -0.000680432 -0.000549937 9 1 -0.000978353 -0.000635334 -0.000759568 10 6 -0.003612991 -0.002364951 -0.000660605 11 1 -0.000115613 -0.000737163 -0.000097686 12 1 -0.000228161 -0.000089813 -0.000532784 13 6 -0.001660241 0.003395998 0.002063089 14 1 0.000368875 -0.001412704 -0.001254820 15 1 0.001971626 0.002048655 0.000059596 16 6 -0.006608489 0.006375919 -0.001588631 17 1 0.000601008 0.001305515 0.002538972 18 1 -0.001980784 -0.003671202 -0.004373675 19 6 -0.002633622 0.000715994 0.003608376 20 1 -0.000959778 0.000003376 0.000815884 21 1 0.001284909 -0.000142924 -0.000839092 22 6 0.002181516 -0.002016872 0.003467823 23 1 -0.002126456 0.000353794 -0.001582268 24 1 0.001604791 0.001576896 -0.000869050 25 6 0.002096762 -0.001522907 0.000999740 26 1 -0.000094716 0.001963322 0.000617372 27 1 -0.001337396 -0.001444128 -0.001496284 28 6 0.003894517 0.003484893 0.004555061 29 1 -0.002606535 -0.001812528 -0.003830811 30 1 0.000223688 0.000652731 0.002712047 ------------------------------------------------------------------- Cartesian Forces: Max 0.024006696 RMS 0.005657743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024688026 RMS 0.004341871 Search for a saddle point. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01331 0.00208 0.00277 0.00340 0.00511 Eigenvalues --- 0.00874 0.01324 0.01645 0.01868 0.02363 Eigenvalues --- 0.02757 0.02993 0.03060 0.03085 0.03158 Eigenvalues --- 0.03170 0.03282 0.03369 0.03418 0.03501 Eigenvalues --- 0.03628 0.04181 0.04271 0.04473 0.04631 Eigenvalues --- 0.05470 0.06003 0.06584 0.06664 0.06810 Eigenvalues --- 0.06845 0.06888 0.07122 0.07309 0.07322 Eigenvalues --- 0.07488 0.07594 0.07619 0.07708 0.08749 Eigenvalues --- 0.09066 0.09511 0.09621 0.10010 0.12237 Eigenvalues --- 0.12801 0.14445 0.15275 0.15601 0.17033 Eigenvalues --- 0.17896 0.23526 0.24024 0.24555 0.24656 Eigenvalues --- 0.24999 0.25310 0.25377 0.25401 0.25414 Eigenvalues --- 0.25447 0.25452 0.25476 0.25645 0.26174 Eigenvalues --- 0.26369 0.27132 0.27429 0.27531 0.30180 Eigenvalues --- 0.31497 0.31617 0.32828 0.34231 0.34756 Eigenvalues --- 0.34811 0.35223 0.39253 0.40840 0.41727 Eigenvalues --- 0.48956 0.49989 0.67696 1.40731 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D10 D9 1 -0.36347 -0.28088 0.23987 0.22691 0.22688 D16 D18 D6 D1 D32 1 -0.20285 -0.19951 -0.18523 0.16021 0.15155 RFO step: Lambda0=1.602348813D-03 Lambda=-1.92680531D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05987233 RMS(Int)= 0.00897846 Iteration 2 RMS(Cart)= 0.01357510 RMS(Int)= 0.00410376 Iteration 3 RMS(Cart)= 0.00027193 RMS(Int)= 0.00409970 Iteration 4 RMS(Cart)= 0.00000452 RMS(Int)= 0.00409970 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00409970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65527 0.02290 0.00000 0.00577 0.00577 2.66105 R2 2.64101 -0.00635 0.00000 -0.03023 -0.02871 2.61230 R3 2.80880 0.00775 0.00000 0.03196 0.03061 2.83941 R4 2.72998 0.00128 0.00000 -0.02245 -0.02109 2.70890 R5 2.80315 -0.00068 0.00000 -0.00950 -0.00783 2.79532 R6 2.05608 -0.00122 0.00000 -0.02391 -0.02391 2.03217 R7 2.82107 0.00621 0.00000 0.01361 0.01441 2.83548 R8 2.00841 0.00206 0.00000 -0.00020 -0.00020 2.00821 R9 2.83828 -0.00212 0.00000 -0.00782 -0.00652 2.83175 R10 2.09983 -0.00072 0.00000 -0.00361 -0.00361 2.09621 R11 2.09428 0.00030 0.00000 0.00082 0.00082 2.09509 R12 2.89578 0.00047 0.00000 0.01010 0.00601 2.90180 R13 2.08891 -0.00021 0.00000 0.00014 0.00014 2.08906 R14 2.09993 -0.00036 0.00000 -0.00167 -0.00167 2.09826 R15 2.91976 -0.00735 0.00000 -0.04898 -0.04794 2.87183 R16 2.09916 -0.00059 0.00000 -0.00154 -0.00154 2.09762 R17 2.08713 -0.00072 0.00000 0.00088 0.00088 2.08801 R18 2.91457 -0.00234 0.00000 -0.00389 -0.00166 2.91290 R19 2.08680 0.00021 0.00000 0.00295 0.00295 2.08975 R20 2.10034 0.00347 0.00000 -0.00122 -0.00122 2.09911 R21 2.08837 0.00029 0.00000 -0.00017 -0.00017 2.08819 R22 2.08703 -0.00018 0.00000 -0.00019 -0.00019 2.08683 R23 2.94280 -0.00092 0.00000 0.00531 0.00455 2.94735 R24 2.07868 0.00007 0.00000 0.00197 0.00197 2.08065 R25 2.10211 -0.00009 0.00000 -0.00588 -0.00588 2.09623 R26 2.92316 -0.00089 0.00000 0.00281 0.00068 2.92384 R27 2.08331 0.00015 0.00000 0.00305 0.00305 2.08636 R28 2.08889 0.00013 0.00000 -0.00124 -0.00124 2.08765 R29 2.95838 -0.00092 0.00000 -0.00368 -0.00487 2.95351 R30 2.07513 0.00461 0.00000 0.01138 0.01138 2.08650 R31 2.08527 -0.00001 0.00000 0.00027 0.00027 2.08555 A1 1.92574 0.02469 0.00000 -0.02542 -0.02782 1.89792 A2 2.21572 -0.01540 0.00000 0.04509 0.04204 2.25775 A3 2.14140 -0.00928 0.00000 -0.01807 -0.01459 2.12682 A4 1.84164 0.02224 0.00000 -0.03407 -0.03513 1.80652 A5 2.26444 -0.01696 0.00000 0.01424 0.01457 2.27901 A6 2.03124 -0.00605 0.00000 0.03848 0.03910 2.07034 A7 2.20056 -0.00540 0.00000 -0.08394 -0.10130 2.09926 A8 2.05838 0.00431 0.00000 0.02283 0.01371 2.07209 A9 1.96870 0.00352 0.00000 0.15645 0.14175 2.11045 A10 2.19725 0.00195 0.00000 0.03654 0.01948 2.21674 A11 1.91400 0.00172 0.00000 0.00627 -0.00102 1.91298 A12 2.16776 -0.00318 0.00000 -0.01732 -0.03179 2.13597 A13 1.92491 -0.00240 0.00000 -0.01327 -0.01316 1.91174 A14 1.90845 -0.00115 0.00000 -0.00950 -0.01005 1.89840 A15 1.92552 0.00628 0.00000 0.03528 0.03601 1.96153 A16 1.84743 0.00096 0.00000 0.00477 0.00472 1.85215 A17 1.90868 -0.00229 0.00000 -0.02046 -0.01749 1.89119 A18 1.94750 -0.00173 0.00000 0.00131 -0.00201 1.94548 A19 1.91608 0.00151 0.00000 0.01390 0.01416 1.93025 A20 1.88299 -0.00102 0.00000 0.00331 0.00527 1.88826 A21 2.00768 0.00007 0.00000 -0.02836 -0.03203 1.97565 A22 1.85363 0.00001 0.00000 -0.00346 -0.00410 1.84953 A23 1.91341 -0.00108 0.00000 0.00008 0.00152 1.91493 A24 1.88330 0.00049 0.00000 0.01635 0.01719 1.90049 A25 1.86017 -0.00073 0.00000 0.01266 0.01103 1.87120 A26 1.94189 0.00091 0.00000 -0.02844 -0.02767 1.91423 A27 2.00270 -0.00101 0.00000 0.02815 0.02935 2.03205 A28 1.84345 0.00005 0.00000 0.00308 0.00335 1.84680 A29 1.89416 0.00153 0.00000 -0.00319 -0.00478 1.88938 A30 1.91329 -0.00062 0.00000 -0.01268 -0.01222 1.90107 A31 1.98947 0.00234 0.00000 0.01390 0.01475 2.00421 A32 1.98248 -0.00119 0.00000 -0.04764 -0.04647 1.93601 A33 1.80941 0.00111 0.00000 0.05213 0.05128 1.86069 A34 1.90727 -0.00095 0.00000 0.02494 0.02055 1.92782 A35 1.92431 -0.00181 0.00000 -0.05216 -0.04812 1.87620 A36 1.84259 0.00039 0.00000 0.00679 0.00752 1.85011 A37 1.98097 0.00009 0.00000 -0.00147 -0.00270 1.97828 A38 1.93507 -0.00174 0.00000 0.00048 0.00052 1.93558 A39 1.82556 0.00296 0.00000 0.00005 0.00182 1.82738 A40 1.85764 0.00057 0.00000 0.00514 0.00546 1.86310 A41 1.90550 -0.00125 0.00000 0.01248 0.01230 1.91780 A42 1.96142 -0.00068 0.00000 -0.01726 -0.01808 1.94334 A43 1.93411 -0.00065 0.00000 -0.00472 -0.00409 1.93001 A44 1.85911 0.00018 0.00000 0.01581 0.01656 1.87567 A45 2.00938 0.00071 0.00000 -0.01741 -0.02033 1.98905 A46 1.85803 0.00013 0.00000 0.00017 -0.00014 1.85788 A47 1.93519 0.00015 0.00000 -0.01184 -0.01182 1.92337 A48 1.85844 -0.00056 0.00000 0.02197 0.02345 1.88189 A49 1.93449 0.00132 0.00000 -0.02281 -0.02343 1.91106 A50 1.86848 0.00071 0.00000 0.01731 0.01783 1.88630 A51 1.98974 -0.00317 0.00000 0.01324 0.01342 2.00316 A52 1.86664 -0.00057 0.00000 -0.00281 -0.00268 1.86396 A53 1.89547 0.00133 0.00000 -0.00045 -0.00057 1.89491 A54 1.90487 0.00049 0.00000 -0.00510 -0.00532 1.89955 A55 1.87097 0.00157 0.00000 0.00994 0.01309 1.88406 A56 1.96285 -0.00109 0.00000 -0.00461 -0.00481 1.95804 A57 1.95408 -0.00023 0.00000 -0.01354 -0.01516 1.93892 A58 1.91296 0.00093 0.00000 -0.00878 -0.01062 1.90234 A59 1.92051 -0.00181 0.00000 -0.00498 -0.00492 1.91560 A60 1.84285 0.00055 0.00000 0.02137 0.02182 1.86466 D1 0.61174 -0.00014 0.00000 -0.02576 -0.02689 0.58485 D2 -3.12043 -0.00035 0.00000 0.01758 0.01715 -3.10329 D3 -2.55697 0.00041 0.00000 0.04003 0.04047 -2.51650 D4 -0.00596 0.00020 0.00000 0.08337 0.08450 0.07854 D5 0.15340 0.00440 0.00000 0.29667 0.27619 0.42959 D6 -2.60954 -0.00450 0.00000 -0.05102 -0.04647 -2.65601 D7 -2.96245 0.00402 0.00000 0.23302 0.21381 -2.74863 D8 0.55780 -0.00488 0.00000 -0.11466 -0.10884 0.44896 D9 -0.80449 0.00103 0.00000 -0.01236 -0.01486 -0.81935 D10 1.22013 0.00015 0.00000 -0.01970 -0.02227 1.19787 D11 -2.91492 0.00136 0.00000 -0.00114 -0.00759 -2.92251 D12 2.30688 0.00210 0.00000 0.06102 0.06022 2.36710 D13 -1.95167 0.00122 0.00000 0.05368 0.05281 -1.89886 D14 0.19646 0.00243 0.00000 0.07224 0.06749 0.26395 D15 -1.76226 -0.01212 0.00000 -0.21635 -0.21997 -1.98224 D16 1.28423 -0.00664 0.00000 0.07192 0.07309 1.35732 D17 1.87764 -0.00591 0.00000 -0.24758 -0.25184 1.62580 D18 -1.35905 -0.00043 0.00000 0.04069 0.04122 -1.31783 D19 2.32644 -0.00527 0.00000 -0.03680 -0.03753 2.28891 D20 0.23668 -0.00481 0.00000 -0.04277 -0.04308 0.19360 D21 -1.88142 -0.00485 0.00000 -0.02239 -0.02285 -1.90427 D22 -1.45730 0.00136 0.00000 -0.00981 -0.00887 -1.46617 D23 2.73613 0.00182 0.00000 -0.01577 -0.01442 2.72171 D24 0.61803 0.00178 0.00000 0.00461 0.00581 0.62384 D25 -0.67316 0.00101 0.00000 0.08341 0.08440 -0.58875 D26 -2.87329 0.00134 0.00000 0.07799 0.08364 -2.78965 D27 1.41918 0.00077 0.00000 0.06134 0.06782 1.48701 D28 2.79847 -0.00480 0.00000 -0.17247 -0.18926 2.60921 D29 0.59834 -0.00447 0.00000 -0.17789 -0.19002 0.40831 D30 -1.39238 -0.00504 0.00000 -0.19455 -0.20584 -1.59821 D31 0.76154 0.00062 0.00000 -0.06935 -0.06791 0.69363 D32 -1.34216 -0.00092 0.00000 -0.06228 -0.06048 -1.40264 D33 2.86931 -0.00072 0.00000 -0.07712 -0.07463 2.79468 D34 -2.47320 0.00633 0.00000 0.21653 0.21229 -2.26091 D35 1.70629 0.00479 0.00000 0.22360 0.21972 1.92601 D36 -0.36543 0.00499 0.00000 0.20876 0.20558 -0.15985 D37 -2.96812 -0.00092 0.00000 0.00483 0.00684 -2.96128 D38 1.30228 -0.00117 0.00000 -0.00021 0.00117 1.30346 D39 -0.80052 -0.00110 0.00000 -0.00515 -0.00382 -0.80434 D40 1.19498 -0.00047 0.00000 0.01208 0.01196 1.20694 D41 -0.81780 -0.00072 0.00000 0.00704 0.00629 -0.81151 D42 -2.92060 -0.00064 0.00000 0.00210 0.00129 -2.91931 D43 -0.84293 0.00080 0.00000 0.01814 0.01807 -0.82486 D44 -2.85571 0.00055 0.00000 0.01310 0.01240 -2.84331 D45 1.32467 0.00062 0.00000 0.00816 0.00740 1.33207 D46 2.77212 -0.00151 0.00000 0.00716 0.00795 2.78006 D47 -1.50975 -0.00140 0.00000 0.00357 0.00400 -1.50574 D48 0.67507 -0.00229 0.00000 -0.01499 -0.01281 0.66226 D49 -1.34206 -0.00032 0.00000 0.00450 0.00426 -1.33779 D50 0.65926 -0.00021 0.00000 0.00091 0.00032 0.65958 D51 2.84408 -0.00111 0.00000 -0.01765 -0.01650 2.82758 D52 0.66949 -0.00061 0.00000 0.00938 0.00972 0.67921 D53 2.67081 -0.00050 0.00000 0.00579 0.00578 2.67659 D54 -1.42756 -0.00139 0.00000 -0.01277 -0.01104 -1.43860 D55 0.05644 -0.00163 0.00000 -0.03951 -0.04066 0.01578 D56 2.29552 -0.00218 0.00000 -0.07191 -0.07462 2.22090 D57 -1.96991 -0.00328 0.00000 -0.07878 -0.08137 -2.05128 D58 -2.02169 -0.00114 0.00000 -0.07136 -0.07068 -2.09238 D59 0.21739 -0.00169 0.00000 -0.10376 -0.10465 0.11274 D60 2.23514 -0.00278 0.00000 -0.11064 -0.11140 2.12374 D61 2.25614 -0.00171 0.00000 -0.06649 -0.06564 2.19051 D62 -1.78796 -0.00226 0.00000 -0.09889 -0.09960 -1.88756 D63 0.22980 -0.00335 0.00000 -0.10577 -0.10635 0.12344 D64 2.69160 -0.00190 0.00000 -0.04784 -0.04733 2.64427 D65 -1.57753 -0.00197 0.00000 -0.04115 -0.04027 -1.61780 D66 0.47798 -0.00213 0.00000 -0.01301 -0.01170 0.46628 D67 -1.46589 -0.00076 0.00000 -0.04303 -0.04297 -1.50886 D68 0.54816 -0.00083 0.00000 -0.03635 -0.03590 0.51226 D69 2.60367 -0.00099 0.00000 -0.00820 -0.00733 2.59634 D70 0.59098 -0.00128 0.00000 -0.03908 -0.03940 0.55158 D71 2.60504 -0.00136 0.00000 -0.03240 -0.03234 2.57270 D72 -1.62264 -0.00151 0.00000 -0.00425 -0.00377 -1.62640 D73 1.19415 0.00030 0.00000 -0.01532 -0.01550 1.17865 D74 -3.05920 0.00073 0.00000 -0.02080 -0.02112 -3.08032 D75 -0.95082 -0.00013 0.00000 -0.00683 -0.00637 -0.95719 D76 -1.01892 0.00048 0.00000 0.01591 0.01604 -1.00287 D77 1.01092 0.00091 0.00000 0.01043 0.01042 1.02134 D78 3.11930 0.00005 0.00000 0.02440 0.02517 -3.13871 D79 -3.03315 0.00055 0.00000 0.00937 0.00917 -3.02397 D80 -1.00331 0.00098 0.00000 0.00389 0.00355 -0.99976 D81 1.10507 0.00012 0.00000 0.01786 0.01830 1.12337 D82 0.26511 0.00227 0.00000 0.04912 0.04785 0.31296 D83 2.40021 0.00247 0.00000 0.04446 0.04372 2.44393 D84 -1.86379 0.00263 0.00000 0.06237 0.06112 -1.80267 D85 -1.90099 0.00177 0.00000 0.06982 0.06940 -1.83159 D86 0.23411 0.00197 0.00000 0.06516 0.06527 0.29938 D87 2.25330 0.00214 0.00000 0.08307 0.08267 2.33597 D88 2.35308 0.00145 0.00000 0.07620 0.07579 2.42886 D89 -1.79501 0.00165 0.00000 0.07154 0.07166 -1.72335 D90 0.22418 0.00182 0.00000 0.08945 0.08906 0.31324 Item Value Threshold Converged? Maximum Force 0.024688 0.000450 NO RMS Force 0.004342 0.000300 NO Maximum Displacement 0.374301 0.001800 NO RMS Displacement 0.059482 0.001200 NO Predicted change in Energy=-1.429857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543453 0.234467 0.418797 2 6 0 0.745835 0.381831 0.965559 3 6 0 -1.141378 -0.876306 0.984136 4 1 0 -0.828423 -1.227345 1.951228 5 6 0 1.170872 -0.968749 1.189523 6 1 0 1.350240 -1.435784 2.127092 7 6 0 -1.228817 1.051731 -0.639512 8 1 0 -1.101358 2.130640 -0.415497 9 1 0 -0.721524 0.876745 -1.609665 10 6 0 -2.731916 0.750646 -0.728944 11 1 0 -3.170225 1.222446 -1.627487 12 1 0 -3.232898 1.225646 0.140699 13 6 0 -3.045779 -0.736293 -0.725785 14 1 0 -4.105435 -0.847659 -0.414569 15 1 0 -2.991751 -1.130135 -1.756723 16 6 0 -2.177543 -1.618773 0.192606 17 1 0 -2.815867 -2.232395 0.855106 18 1 0 -1.629115 -2.335992 -0.454467 19 6 0 1.774700 1.419926 0.737772 20 1 0 2.196039 1.831499 1.672738 21 1 0 1.355976 2.272794 0.174943 22 6 0 2.892779 0.697457 -0.074947 23 1 0 3.429105 1.413657 -0.716576 24 1 0 3.635421 0.309913 0.652227 25 6 0 2.385482 -0.497800 -0.916337 26 1 0 1.736130 -0.127280 -1.728737 27 1 0 3.258785 -0.973509 -1.397467 28 6 0 1.601890 -1.581962 -0.108049 29 1 0 0.744157 -1.929204 -0.710395 30 1 0 2.248657 -2.459711 0.062941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408165 0.000000 3 C 1.382368 2.268221 0.000000 4 H 2.136925 2.457494 1.075378 0.000000 5 C 2.231739 1.433486 2.323194 2.155052 0.000000 6 H 3.048619 2.240130 2.797771 2.195665 1.062698 7 C 1.502552 2.631401 2.522143 3.473678 3.631284 8 H 2.145408 2.894439 3.316971 4.117274 4.164773 9 H 2.135155 3.004973 3.158681 4.137461 3.849996 10 C 2.524504 3.886144 2.848056 3.836542 4.676387 11 H 3.473228 4.771378 3.916830 4.928764 5.619788 12 H 2.879738 4.150028 3.082863 3.882870 5.030765 13 C 2.917889 4.299672 2.563235 3.510584 4.637088 14 H 3.814867 5.191456 3.277625 4.059552 5.516085 15 H 3.548125 4.864814 3.316718 4.293989 5.102338 16 C 2.481111 3.625743 1.500471 2.250798 3.553626 17 H 3.382254 4.419513 2.158596 2.482245 4.195560 18 H 2.923784 3.878585 2.106691 2.767232 3.523065 19 C 2.623145 1.479220 3.719797 3.905991 2.504886 20 H 3.409940 2.169039 4.352555 4.310621 3.020903 21 H 2.796797 2.138478 4.099805 4.491967 3.401653 22 C 3.502261 2.406583 4.457893 4.653772 2.709260 23 H 4.296600 3.330793 5.387547 5.676144 3.795878 24 H 4.186068 2.907414 4.933060 4.896577 2.828014 25 C 3.301129 2.646455 4.024152 4.368564 2.476230 26 H 3.152659 2.915324 4.025018 4.618357 3.089309 27 H 4.383495 3.706178 5.004290 5.289939 3.324443 28 C 2.859979 2.396236 3.035843 3.205121 1.498500 29 H 2.759435 2.854769 2.745044 3.170150 2.171232 30 H 3.896294 3.338795 3.853324 3.814810 2.157261 6 7 8 9 10 6 H 0.000000 7 C 4.526959 0.000000 8 H 5.019409 1.109267 0.000000 9 H 4.858327 1.108676 1.772728 0.000000 10 C 5.440718 1.535564 2.159016 2.198465 0.000000 11 H 6.449624 2.185018 2.563971 2.473048 1.105482 12 H 5.659869 2.157618 2.381560 3.080991 1.110354 13 C 5.287076 2.550652 3.477982 2.964000 1.519706 14 H 6.047340 3.454449 4.230218 3.981543 2.130720 15 H 5.833552 3.019377 4.000641 3.033666 2.158977 16 C 4.027527 2.953657 3.947918 3.405258 2.602062 17 H 4.428203 3.941839 4.856959 4.486437 3.378579 18 H 4.043683 3.416306 4.497872 3.532688 3.289201 19 C 3.203974 3.324694 3.179128 3.469386 4.786311 20 H 3.405430 4.205256 3.914465 4.494207 5.587580 21 H 4.190998 2.972455 2.531268 3.074050 4.454751 22 C 3.432072 4.175140 4.257125 3.930736 5.662838 23 H 4.530721 4.672597 4.596717 4.279439 6.196605 24 H 3.231831 5.087208 5.185765 4.941702 6.530302 25 C 3.348730 3.942186 4.395178 3.467501 5.270815 26 H 4.090050 3.371556 3.856701 2.657500 4.661950 27 H 4.034694 4.981432 5.441586 4.394465 6.269620 28 C 2.254008 3.902781 4.602770 3.701127 4.960690 29 H 2.943150 3.575419 4.469365 3.290935 4.389193 30 H 2.473116 4.991642 5.702879 4.769855 5.978259 11 12 13 14 15 11 H 0.000000 12 H 1.769299 0.000000 13 C 2.159910 2.152908 0.000000 14 H 2.575097 2.316946 1.110013 0.000000 15 H 2.362878 3.034479 1.104927 1.766766 0.000000 16 C 3.517198 3.034334 1.541443 2.163341 2.168314 17 H 4.269047 3.555607 2.188698 2.278717 2.840346 18 H 4.051355 3.951153 2.153970 2.889444 2.237574 19 C 5.485046 5.046808 5.479808 6.406701 5.953518 20 H 6.329235 5.673407 6.310556 7.158443 6.888080 21 H 4.983823 4.706958 5.407528 6.317576 5.849273 22 C 6.280606 6.152186 6.143752 7.174798 6.387187 23 H 6.664644 6.719564 6.822498 7.872360 6.984281 24 H 7.235097 6.947951 6.901586 7.899296 7.196957 25 C 5.859254 5.971078 5.439833 6.519676 5.479118 26 H 5.089630 5.478726 4.923765 6.030744 4.833153 27 H 6.797595 7.024541 6.344679 7.430590 6.262811 28 C 5.739903 5.596402 4.764198 5.762527 4.901410 29 H 5.108458 5.147271 3.973271 4.977528 3.961101 30 H 6.766100 6.605705 5.623460 6.572763 5.704457 16 17 18 19 20 16 C 0.000000 17 H 1.105847 0.000000 18 H 1.110802 1.770338 0.000000 19 C 5.015089 5.867411 5.207140 0.000000 20 H 5.763973 6.504072 6.043574 1.105025 0.000000 21 H 5.256459 6.177671 5.527010 1.104305 1.773086 22 C 5.580741 6.483646 5.458330 1.559672 2.196794 23 H 6.438691 7.400240 6.301916 2.202777 2.721005 24 H 6.141793 6.937117 5.995074 2.168347 2.329912 25 C 4.827787 5.762019 4.439511 2.605149 3.487812 26 H 4.607922 5.641669 4.222209 2.911873 3.952008 27 H 5.700733 6.600021 5.161121 3.534160 4.292279 28 C 3.791552 4.568075 3.335860 3.123557 3.895631 29 H 3.073777 3.900831 2.421444 3.791554 4.682967 30 H 4.507243 5.131140 3.914094 3.966310 4.583525 21 22 23 24 25 21 H 0.000000 22 C 2.214925 0.000000 23 H 2.414702 1.101033 0.000000 24 H 3.045746 1.109274 1.770434 0.000000 25 C 3.150708 1.547231 2.186943 2.162207 0.000000 26 H 3.086887 2.180149 2.503022 3.076919 1.104055 27 H 4.078191 2.162209 2.488209 2.447503 1.104737 28 C 3.872945 2.619779 3.561285 2.879663 1.562931 29 H 4.337619 3.452495 4.287622 3.902536 2.187528 30 H 4.817264 3.225154 4.123600 3.152965 2.196998 26 27 28 29 30 26 H 0.000000 27 H 1.773224 0.000000 28 C 2.181914 2.185889 0.000000 29 H 2.295204 2.776468 1.104131 0.000000 30 H 2.985469 2.315587 1.103625 1.772853 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 -0.439503 0.345684 0.490488 2 6 0 0.905131 0.288743 0.904790 3 6 0 -1.080479 -0.807694 0.902567 4 1 0 -0.708716 -1.363180 1.744983 5 6 0 1.221981 -1.106864 0.822509 6 1 0 1.447662 -1.760265 1.629641 7 6 0 -1.145615 1.402112 -0.311402 8 1 0 -0.896656 2.404045 0.094335 9 1 0 -0.754095 1.383994 -1.348487 10 6 0 -2.671783 1.234751 -0.283853 11 1 0 -3.149772 1.904046 -1.022542 12 1 0 -3.038842 1.565483 0.710516 13 6 0 -3.121360 -0.197104 -0.522970 14 1 0 -4.151294 -0.289716 -0.119499 15 1 0 -3.205329 -0.384304 -1.608681 16 6 0 -2.253815 -1.303238 0.109389 17 1 0 -2.878886 -1.986522 0.713795 18 1 0 -1.840629 -1.917887 -0.718479 19 6 0 1.999277 1.273534 0.759446 20 1 0 2.546531 1.462217 1.700718 21 1 0 1.609086 2.248315 0.417330 22 6 0 2.960214 0.644667 -0.295875 23 1 0 3.495844 1.431611 -0.849132 24 1 0 3.730873 0.069143 0.256707 25 6 0 2.263724 -0.322460 -1.282533 26 1 0 1.575583 0.246305 -1.932076 27 1 0 3.037574 -0.757107 -1.940318 28 6 0 1.465004 -1.483857 -0.607288 29 1 0 0.523862 -1.642955 -1.162305 30 1 0 2.040543 -2.422859 -0.678120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8083665 0.6541698 0.5852743 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 416.8300664877 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006422 -0.001225 -0.000949 Ang= -0.76 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) = 0.104656808027 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006988141 0.020633283 -0.004548222 2 6 0.002239369 0.004860279 -0.007680644 3 6 -0.002705418 -0.012527190 -0.014070420 4 1 -0.011992414 -0.006378280 0.007638186 5 6 -0.004851117 -0.004822524 -0.000401352 6 1 0.013789157 0.003243934 0.003550916 7 6 0.005416603 0.002467687 0.003427661 8 1 0.001909867 0.000282352 -0.000571039 9 1 -0.001480784 -0.000739166 -0.000082924 10 6 0.005243947 0.005732349 0.004511195 11 1 0.001161093 0.000762885 -0.000287433 12 1 -0.000068465 0.000538602 0.000110887 13 6 -0.007426108 -0.008053399 0.001312455 14 1 -0.000856342 -0.001990604 -0.000996457 15 1 0.000822567 -0.000562116 -0.001053383 16 6 0.003070229 0.002415281 0.005899722 17 1 -0.000680222 0.001037695 -0.000058347 18 1 0.000949648 -0.003147649 0.000376525 19 6 0.000388741 0.000184992 0.002484677 20 1 -0.000372210 -0.000107299 0.000126617 21 1 0.000458165 0.000445643 -0.000093484 22 6 0.000572714 -0.002063548 0.003005773 23 1 -0.001555044 0.000462637 -0.000760959 24 1 0.000662457 0.000643196 -0.000617343 25 6 0.002795681 -0.000628615 -0.000330624 26 1 -0.000253484 0.000872420 0.000247015 27 1 -0.000573636 -0.000459959 -0.000882785 28 6 0.000722413 -0.000736059 0.000243258 29 1 0.000227259 -0.001943599 -0.001845286 30 1 -0.000626527 -0.000423230 0.001345815 ------------------------------------------------------------------- Cartesian Forces: Max 0.020633283 RMS 0.004501278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023772148 RMS 0.004290898 Search for a saddle point. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01533 0.00195 0.00246 0.00338 0.00666 Eigenvalues --- 0.00946 0.01352 0.01625 0.01879 0.02393 Eigenvalues --- 0.02753 0.03009 0.03061 0.03089 0.03159 Eigenvalues --- 0.03176 0.03292 0.03369 0.03437 0.03523 Eigenvalues --- 0.03633 0.04189 0.04274 0.04487 0.04639 Eigenvalues --- 0.05511 0.06046 0.06595 0.06680 0.06835 Eigenvalues --- 0.06863 0.07032 0.07195 0.07331 0.07381 Eigenvalues --- 0.07542 0.07628 0.07835 0.08467 0.09330 Eigenvalues --- 0.09432 0.09568 0.09633 0.10148 0.12241 Eigenvalues --- 0.13022 0.14515 0.15269 0.15658 0.17049 Eigenvalues --- 0.17920 0.23550 0.24000 0.24556 0.24658 Eigenvalues --- 0.25003 0.25302 0.25380 0.25402 0.25414 Eigenvalues --- 0.25447 0.25451 0.25477 0.25646 0.26213 Eigenvalues --- 0.26369 0.27128 0.27436 0.27535 0.30127 Eigenvalues --- 0.31540 0.31639 0.32610 0.34314 0.34806 Eigenvalues --- 0.34885 0.35258 0.39536 0.40851 0.41753 Eigenvalues --- 0.48981 0.49997 0.67863 1.41474 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D9 D10 1 0.35862 0.26847 -0.24719 -0.22637 -0.22192 D16 D18 D6 D1 D2 1 0.20493 0.19069 0.18365 -0.16739 -0.15203 RFO step: Lambda0=1.395514268D-04 Lambda=-1.38221522D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07785049 RMS(Int)= 0.00426051 Iteration 2 RMS(Cart)= 0.00515407 RMS(Int)= 0.00125953 Iteration 3 RMS(Cart)= 0.00003807 RMS(Int)= 0.00125910 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00125910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66105 0.01180 0.00000 0.01024 0.01024 2.67129 R2 2.61230 0.02204 0.00000 0.03677 0.03648 2.64878 R3 2.83941 -0.00659 0.00000 -0.03342 -0.03368 2.80573 R4 2.70890 0.00822 0.00000 0.00067 0.00124 2.71013 R5 2.79532 -0.00040 0.00000 -0.00679 -0.00676 2.78856 R6 2.03217 0.00546 0.00000 0.01196 0.01196 2.04413 R7 2.83548 -0.00492 0.00000 -0.01164 -0.01121 2.82427 R8 2.00821 0.00403 0.00000 0.01311 0.01311 2.02132 R9 2.83175 0.00238 0.00000 -0.00286 -0.00234 2.82941 R10 2.09621 0.00038 0.00000 0.00106 0.00106 2.09727 R11 2.09509 -0.00049 0.00000 -0.00119 -0.00119 2.09390 R12 2.90180 -0.00030 0.00000 -0.00042 0.00020 2.90199 R13 2.08906 0.00010 0.00000 0.00158 0.00158 2.09064 R14 2.09826 0.00035 0.00000 -0.00456 -0.00456 2.09370 R15 2.87183 0.01062 0.00000 0.04690 0.04646 2.91829 R16 2.09762 0.00074 0.00000 -0.00521 -0.00521 2.09241 R17 2.08801 0.00122 0.00000 0.00566 0.00566 2.09367 R18 2.91290 -0.00054 0.00000 0.00462 0.00454 2.91745 R19 2.08975 -0.00022 0.00000 0.00229 0.00229 2.09204 R20 2.09911 0.00228 0.00000 0.00056 0.00056 2.09967 R21 2.08819 -0.00007 0.00000 -0.00308 -0.00308 2.08512 R22 2.08683 0.00022 0.00000 0.00124 0.00124 2.08808 R23 2.94735 0.00003 0.00000 0.01218 0.01153 2.95888 R24 2.08065 -0.00001 0.00000 0.00242 0.00242 2.08307 R25 2.09623 -0.00019 0.00000 -0.00661 -0.00661 2.08962 R26 2.92384 0.00019 0.00000 0.00814 0.00777 2.93161 R27 2.08636 0.00026 0.00000 0.00347 0.00347 2.08983 R28 2.08765 0.00013 0.00000 -0.00409 -0.00409 2.08357 R29 2.95351 0.00076 0.00000 0.01156 0.01153 2.96504 R30 2.08650 0.00144 0.00000 -0.00413 -0.00413 2.08238 R31 2.08555 0.00018 0.00000 0.00002 0.00002 2.08557 A1 1.89792 0.02377 0.00000 0.00747 0.00788 1.90579 A2 2.25775 -0.01900 0.00000 -0.03158 -0.03084 2.22691 A3 2.12682 -0.00481 0.00000 0.02263 0.02071 2.14753 A4 1.80652 0.02025 0.00000 0.01876 0.01791 1.82442 A5 2.27901 -0.01235 0.00000 0.03637 0.03573 2.31473 A6 2.07034 -0.00869 0.00000 -0.02768 -0.02762 2.04272 A7 2.09926 0.01045 0.00000 0.10261 0.10047 2.19973 A8 2.07209 0.00399 0.00000 0.01936 0.01731 2.08940 A9 2.11045 -0.01425 0.00000 -0.11646 -0.11777 1.99268 A10 2.21674 -0.00228 0.00000 -0.04031 -0.04557 2.17116 A11 1.91298 0.00469 0.00000 0.01888 0.01594 1.92892 A12 2.13597 -0.00298 0.00000 -0.01102 -0.01751 2.11846 A13 1.91174 -0.00094 0.00000 0.00652 0.00727 1.91901 A14 1.89840 0.00071 0.00000 0.02183 0.02193 1.92033 A15 1.96153 0.00029 0.00000 -0.03800 -0.03958 1.92194 A16 1.85215 -0.00011 0.00000 -0.00360 -0.00390 1.84825 A17 1.89119 0.00112 0.00000 0.02282 0.02274 1.91393 A18 1.94548 -0.00111 0.00000 -0.00749 -0.00635 1.93914 A19 1.93025 -0.00288 0.00000 -0.02264 -0.02241 1.90784 A20 1.88826 -0.00089 0.00000 0.01034 0.01033 1.89859 A21 1.97565 0.00453 0.00000 0.01285 0.01208 1.98773 A22 1.84953 0.00072 0.00000 0.00487 0.00489 1.85442 A23 1.91493 -0.00090 0.00000 -0.01287 -0.01261 1.90233 A24 1.90049 -0.00080 0.00000 0.00787 0.00777 1.90826 A25 1.87120 0.00208 0.00000 0.02195 0.02268 1.89388 A26 1.91423 0.00107 0.00000 -0.01305 -0.01359 1.90064 A27 2.03205 -0.00327 0.00000 -0.00968 -0.01032 2.02172 A28 1.84680 -0.00079 0.00000 -0.00252 -0.00248 1.84432 A29 1.88938 0.00029 0.00000 0.00993 0.01006 1.89945 A30 1.90107 0.00081 0.00000 -0.00523 -0.00531 1.89576 A31 2.00421 -0.00010 0.00000 -0.00943 -0.00906 1.99516 A32 1.93601 0.00052 0.00000 -0.00185 -0.00297 1.93305 A33 1.86069 -0.00059 0.00000 0.01503 0.01536 1.87605 A34 1.92782 -0.00155 0.00000 -0.01976 -0.01885 1.90897 A35 1.87620 0.00222 0.00000 0.02508 0.02372 1.89992 A36 1.85011 -0.00041 0.00000 -0.00630 -0.00606 1.84405 A37 1.97828 0.00067 0.00000 0.00958 0.00967 1.98794 A38 1.93558 -0.00198 0.00000 0.00075 0.00077 1.93636 A39 1.82738 0.00235 0.00000 -0.01341 -0.01374 1.81364 A40 1.86310 0.00028 0.00000 0.00244 0.00238 1.86548 A41 1.91780 -0.00178 0.00000 0.00504 0.00548 1.92328 A42 1.94334 0.00043 0.00000 -0.00459 -0.00485 1.93849 A43 1.93001 -0.00232 0.00000 -0.02180 -0.02160 1.90842 A44 1.87567 -0.00039 0.00000 0.01243 0.01267 1.88834 A45 1.98905 0.00421 0.00000 0.00960 0.00839 1.99745 A46 1.85788 0.00080 0.00000 0.00825 0.00825 1.86614 A47 1.92337 -0.00024 0.00000 -0.01521 -0.01498 1.90839 A48 1.88189 -0.00228 0.00000 0.00853 0.00864 1.89053 A49 1.91106 0.00162 0.00000 -0.01959 -0.01955 1.89150 A50 1.88630 0.00045 0.00000 0.01716 0.01713 1.90343 A51 2.00316 -0.00338 0.00000 0.00542 0.00517 2.00834 A52 1.86396 -0.00057 0.00000 0.00013 0.00024 1.86420 A53 1.89491 0.00132 0.00000 -0.00757 -0.00752 1.88739 A54 1.89955 0.00070 0.00000 0.00438 0.00414 1.90369 A55 1.88406 -0.00108 0.00000 -0.03484 -0.03374 1.85032 A56 1.95804 0.00036 0.00000 0.02688 0.02658 1.98463 A57 1.93892 0.00035 0.00000 -0.01175 -0.01223 1.92670 A58 1.90234 0.00173 0.00000 0.00411 0.00428 1.90661 A59 1.91560 -0.00059 0.00000 0.00983 0.00877 1.92437 A60 1.86466 -0.00074 0.00000 0.00674 0.00686 1.87152 D1 0.58485 -0.00033 0.00000 0.01344 0.01293 0.59778 D2 -3.10329 -0.00193 0.00000 0.05646 0.05785 -3.04544 D3 -2.51650 0.00054 0.00000 0.05532 0.05392 -2.46258 D4 0.07854 -0.00106 0.00000 0.09834 0.09885 0.17739 D5 0.42959 0.00437 0.00000 0.04288 0.04902 0.47860 D6 -2.65601 0.00102 0.00000 -0.06456 -0.06659 -2.72260 D7 -2.74863 0.00312 0.00000 0.00330 0.00887 -2.73977 D8 0.44896 -0.00023 0.00000 -0.10414 -0.10674 0.34222 D9 -0.81935 0.00102 0.00000 0.07468 0.07512 -0.74423 D10 1.19787 0.00077 0.00000 0.08609 0.08704 1.28491 D11 -2.92251 0.00006 0.00000 0.06622 0.06745 -2.85506 D12 2.36710 0.00149 0.00000 0.12190 0.12180 2.48891 D13 -1.89886 0.00124 0.00000 0.13330 0.13373 -1.76514 D14 0.26395 0.00053 0.00000 0.11344 0.11413 0.37808 D15 -1.98224 -0.00822 0.00000 -0.18538 -0.18415 -2.16638 D16 1.35732 -0.00484 0.00000 -0.00392 -0.00585 1.35147 D17 1.62580 -0.00396 0.00000 -0.24427 -0.24209 1.38371 D18 -1.31783 -0.00058 0.00000 -0.06281 -0.06380 -1.38162 D19 2.28891 -0.00395 0.00000 -0.01822 -0.01800 2.27091 D20 0.19360 -0.00335 0.00000 -0.02853 -0.02840 0.16519 D21 -1.90427 -0.00422 0.00000 -0.01548 -0.01499 -1.91925 D22 -1.46617 0.00096 0.00000 0.04538 0.04560 -1.42057 D23 2.72171 0.00156 0.00000 0.03507 0.03519 2.75690 D24 0.62384 0.00069 0.00000 0.04812 0.04861 0.67245 D25 -0.58875 0.00058 0.00000 0.04292 0.04184 -0.54691 D26 -2.78965 0.00234 0.00000 0.07918 0.07690 -2.71275 D27 1.48701 0.00289 0.00000 0.07915 0.07698 1.56399 D28 2.60921 -0.00362 0.00000 -0.07255 -0.06736 2.54185 D29 0.40831 -0.00186 0.00000 -0.03630 -0.03230 0.37601 D30 -1.59821 -0.00130 0.00000 -0.03632 -0.03222 -1.63043 D31 0.69363 0.00132 0.00000 0.01747 0.01760 0.71123 D32 -1.40264 -0.00034 0.00000 0.01892 0.01887 -1.38377 D33 2.79468 0.00012 0.00000 0.00029 0.00060 2.79528 D34 -2.26091 0.00447 0.00000 0.19312 0.19359 -2.06732 D35 1.92601 0.00281 0.00000 0.19456 0.19486 2.12087 D36 -0.15985 0.00327 0.00000 0.17594 0.17659 0.01673 D37 -2.96128 -0.00082 0.00000 -0.03369 -0.03401 -2.99529 D38 1.30346 0.00040 0.00000 -0.03314 -0.03346 1.27000 D39 -0.80434 -0.00087 0.00000 -0.05843 -0.05870 -0.86305 D40 1.20694 -0.00059 0.00000 -0.03324 -0.03291 1.17403 D41 -0.81151 0.00063 0.00000 -0.03268 -0.03236 -0.84387 D42 -2.91931 -0.00063 0.00000 -0.05798 -0.05760 -2.97692 D43 -0.82486 -0.00050 0.00000 -0.03841 -0.03829 -0.86315 D44 -2.84331 0.00072 0.00000 -0.03786 -0.03774 -2.88105 D45 1.33207 -0.00055 0.00000 -0.06315 -0.06299 1.26909 D46 2.78006 0.00078 0.00000 0.03198 0.03209 2.81216 D47 -1.50574 0.00150 0.00000 0.03417 0.03424 -1.47150 D48 0.66226 0.00098 0.00000 0.00860 0.00832 0.67057 D49 -1.33779 -0.00039 0.00000 0.00192 0.00204 -1.33576 D50 0.65958 0.00032 0.00000 0.00411 0.00419 0.66377 D51 2.82758 -0.00019 0.00000 -0.02146 -0.02173 2.80585 D52 0.67921 -0.00047 0.00000 0.00508 0.00523 0.68444 D53 2.67659 0.00024 0.00000 0.00727 0.00739 2.68397 D54 -1.43860 -0.00028 0.00000 -0.01830 -0.01854 -1.45714 D55 0.01578 0.00044 0.00000 0.01315 0.01390 0.02968 D56 2.22090 -0.00025 0.00000 -0.01373 -0.01257 2.20833 D57 -2.05128 -0.00031 0.00000 -0.01751 -0.01667 -2.06796 D58 -2.09238 -0.00028 0.00000 -0.01667 -0.01659 -2.10897 D59 0.11274 -0.00096 0.00000 -0.04355 -0.04306 0.06969 D60 2.12374 -0.00102 0.00000 -0.04733 -0.04716 2.07659 D61 2.19051 0.00008 0.00000 -0.01622 -0.01619 2.17432 D62 -1.88756 -0.00061 0.00000 -0.04310 -0.04266 -1.93021 D63 0.12344 -0.00066 0.00000 -0.04688 -0.04676 0.07669 D64 2.64427 -0.00145 0.00000 -0.07120 -0.07131 2.57296 D65 -1.61780 -0.00195 0.00000 -0.06585 -0.06592 -1.68372 D66 0.46628 -0.00249 0.00000 -0.04074 -0.04073 0.42556 D67 -1.50886 -0.00021 0.00000 -0.06500 -0.06503 -1.57389 D68 0.51226 -0.00071 0.00000 -0.05966 -0.05965 0.45261 D69 2.59634 -0.00125 0.00000 -0.03455 -0.03445 2.56190 D70 0.55158 -0.00073 0.00000 -0.06161 -0.06161 0.48997 D71 2.57270 -0.00123 0.00000 -0.05627 -0.05623 2.51647 D72 -1.62640 -0.00177 0.00000 -0.03116 -0.03103 -1.65743 D73 1.17865 -0.00022 0.00000 -0.01937 -0.01945 1.15920 D74 -3.08032 0.00023 0.00000 -0.02022 -0.02041 -3.10073 D75 -0.95719 -0.00079 0.00000 0.00180 0.00160 -0.95559 D76 -1.00287 -0.00014 0.00000 0.01455 0.01465 -0.98822 D77 1.02134 0.00031 0.00000 0.01371 0.01370 1.03503 D78 -3.13871 -0.00071 0.00000 0.03572 0.03571 -3.10301 D79 -3.02397 0.00032 0.00000 0.00805 0.00806 -3.01592 D80 -0.99976 0.00077 0.00000 0.00720 0.00710 -0.99266 D81 1.12337 -0.00025 0.00000 0.02921 0.02911 1.15248 D82 0.31296 0.00143 0.00000 0.00839 0.00828 0.32123 D83 2.44393 0.00225 0.00000 0.02227 0.02246 2.46639 D84 -1.80267 0.00202 0.00000 0.03831 0.03832 -1.76434 D85 -1.83159 0.00066 0.00000 0.03595 0.03579 -1.79580 D86 0.29938 0.00148 0.00000 0.04983 0.04998 0.34936 D87 2.33597 0.00125 0.00000 0.06587 0.06584 2.40181 D88 2.42886 0.00024 0.00000 0.03754 0.03737 2.46624 D89 -1.72335 0.00106 0.00000 0.05142 0.05156 -1.67179 D90 0.31324 0.00083 0.00000 0.06746 0.06742 0.38066 Item Value Threshold Converged? Maximum Force 0.023772 0.000450 NO RMS Force 0.004291 0.000300 NO Maximum Displacement 0.348129 0.001800 NO RMS Displacement 0.077332 0.001200 NO Predicted change in Energy=-9.882664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557954 0.203479 0.379652 2 6 0 0.733356 0.365942 0.931330 3 6 0 -1.163757 -0.924942 0.949175 4 1 0 -0.958518 -1.330074 1.930928 5 6 0 1.200411 -0.971599 1.154041 6 1 0 1.534462 -1.345560 2.098861 7 6 0 -1.185150 0.997444 -0.706933 8 1 0 -0.971135 2.076417 -0.559521 9 1 0 -0.733373 0.728927 -1.682411 10 6 0 -2.703664 0.768883 -0.719207 11 1 0 -3.137623 1.242239 -1.620070 12 1 0 -3.149919 1.290371 0.150525 13 6 0 -3.112253 -0.720037 -0.687445 14 1 0 -4.167293 -0.788113 -0.358400 15 1 0 -3.094713 -1.119088 -1.720860 16 6 0 -2.250658 -1.635182 0.209009 17 1 0 -2.907028 -2.186420 0.909647 18 1 0 -1.770833 -2.410851 -0.425536 19 6 0 1.757287 1.418433 0.785198 20 1 0 2.155553 1.790937 1.744422 21 1 0 1.350871 2.292658 0.245293 22 6 0 2.893899 0.726031 -0.039628 23 1 0 3.385802 1.473998 -0.682800 24 1 0 3.658994 0.357533 0.668599 25 6 0 2.419718 -0.467583 -0.909742 26 1 0 1.753830 -0.078404 -1.702287 27 1 0 3.292004 -0.912776 -1.416293 28 6 0 1.649036 -1.591917 -0.132710 29 1 0 0.821111 -1.963279 -0.757946 30 1 0 2.318126 -2.446968 0.065318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413586 0.000000 3 C 1.401673 2.294719 0.000000 4 H 2.217813 2.595786 1.081709 0.000000 5 C 2.252184 1.434140 2.373486 2.322290 0.000000 6 H 3.119840 2.221292 2.962951 2.498677 1.069637 7 C 1.484730 2.600647 2.537463 3.525197 3.609883 8 H 2.135571 2.837895 3.364732 4.219796 4.116103 9 H 2.135175 3.019056 3.137795 4.164901 3.831027 10 C 2.476136 3.834024 2.832641 3.804520 4.666919 11 H 3.425289 4.718264 3.897928 4.896415 5.604936 12 H 2.819950 4.067437 3.080632 3.852117 5.004890 13 C 2.918223 4.311438 2.552871 3.444793 4.696107 14 H 3.815141 5.197269 3.278674 3.978817 5.579730 15 H 3.549152 4.888102 3.300814 4.235965 5.170580 16 C 2.505004 3.664777 1.494538 2.174333 3.639135 17 H 3.392737 4.446057 2.152182 2.360728 4.290288 18 H 2.992344 3.977767 2.113362 2.716773 3.659890 19 C 2.645925 1.475644 3.748438 4.030209 2.481614 20 H 3.427206 2.171260 4.361907 4.412814 2.982022 21 H 2.833079 2.136401 4.143881 4.615066 3.391731 22 C 3.516268 2.395907 4.490880 4.790801 2.678562 23 H 4.277410 3.296767 5.395993 5.793748 3.759104 24 H 4.229642 2.937423 4.998238 5.075717 2.836702 25 C 3.313516 2.632134 4.062763 4.497308 2.449478 26 H 3.123823 2.859152 4.032268 4.703590 3.043465 27 H 4.392449 3.700423 5.044738 5.426321 3.314338 28 C 2.890807 2.409121 3.086605 3.335641 1.497260 29 H 2.809054 2.878650 2.816399 3.286042 2.187005 30 H 3.923711 3.342744 3.901445 3.932474 2.147398 6 7 8 9 10 6 H 0.000000 7 C 4.556143 0.000000 8 H 5.005491 1.109827 0.000000 9 H 4.872843 1.108044 1.770068 0.000000 10 C 5.511270 1.535668 2.176420 2.193492 0.000000 11 H 6.508113 2.169307 2.552311 2.459226 1.106318 12 H 5.717304 2.163644 2.422629 3.084569 1.107938 13 C 5.454057 2.581443 3.524331 2.957791 1.544292 14 H 6.233690 3.493259 4.296674 3.980731 2.167170 15 H 6.005899 3.025588 4.008684 2.998760 2.172708 16 C 4.240585 2.984121 4.000474 3.386538 2.616549 17 H 4.674196 3.964238 4.906926 4.465735 3.380582 18 H 4.293297 3.469681 4.559940 3.537551 3.326729 19 C 3.068390 3.325902 3.112153 3.573220 4.752393 20 H 3.216986 4.218894 3.894333 4.606185 5.543109 21 H 4.087304 3.002619 2.467022 3.241199 4.437501 22 C 3.273025 4.142173 4.127022 3.981940 5.638827 23 H 4.372071 4.595791 4.400115 4.303715 6.130263 24 H 3.075681 5.076150 5.089296 4.995805 6.525230 25 C 3.256719 3.896474 4.253525 3.459861 5.273917 26 H 4.012796 3.284172 3.657130 2.615026 4.642585 27 H 3.953804 4.919049 5.276711 4.355418 6.265935 28 C 2.248051 3.881640 4.528150 3.669300 4.986317 29 H 3.008620 3.576809 4.423874 3.243305 4.459849 30 H 2.441829 4.973258 5.627671 4.738409 6.014612 11 12 13 14 15 11 H 0.000000 12 H 1.771292 0.000000 13 C 2.172777 2.178384 0.000000 14 H 2.602760 2.369420 1.107255 0.000000 15 H 2.363866 3.051331 1.107924 1.765296 0.000000 16 C 3.523037 3.061201 1.543848 2.170937 2.168681 17 H 4.267123 3.566979 2.177865 2.269686 2.844994 18 H 4.079227 3.991588 2.174133 2.894962 2.258136 19 C 5.456785 4.949735 5.518528 6.424742 6.021731 20 H 6.295918 5.562293 6.322084 7.145050 6.931213 21 H 4.972881 4.612014 5.464963 6.348680 5.938770 22 C 6.256478 6.073085 6.211653 7.228739 6.488025 23 H 6.594488 6.591191 6.858465 7.891237 7.056822 24 H 7.225974 6.892015 6.989263 7.976089 7.314539 25 C 5.857653 5.935944 5.542189 6.617812 5.611713 26 H 5.067264 5.417860 5.012022 6.113053 4.959005 27 H 6.784225 6.986211 6.448478 7.534971 6.397302 28 C 5.758192 5.605156 4.872143 5.875944 5.024832 29 H 5.166253 5.213505 4.125769 5.140508 4.119896 30 H 6.798233 6.623781 5.747866 6.707608 5.852566 16 17 18 19 20 16 C 0.000000 17 H 1.107058 0.000000 18 H 1.111099 1.767491 0.000000 19 C 5.071507 5.896294 5.345739 0.000000 20 H 5.788824 6.491991 6.146564 1.103397 0.000000 21 H 5.329190 6.215563 5.684897 1.104962 1.773873 22 C 5.666005 6.560049 5.634596 1.565773 2.204998 23 H 6.498616 7.452132 6.461356 2.193210 2.739593 24 H 6.253489 7.045740 6.192261 2.180732 2.339311 25 C 4.942399 5.885474 4.644509 2.620820 3.495037 26 H 4.702397 5.743651 4.415161 2.903122 3.941525 27 H 5.821046 6.742415 5.371978 3.554779 4.311810 28 C 3.914876 4.711440 3.528725 3.149045 3.901780 29 H 3.237038 4.090194 2.651225 3.833236 4.704967 30 H 4.642568 5.299341 4.118474 3.971661 4.561322 21 22 23 24 25 21 H 0.000000 22 C 2.217303 0.000000 23 H 2.381702 1.102313 0.000000 24 H 3.041599 1.105779 1.774092 0.000000 25 C 3.177337 1.551341 2.180495 2.169742 0.000000 26 H 3.094735 2.170555 2.472376 3.072587 1.105891 27 H 4.099228 2.177012 2.498700 2.468834 1.102575 28 C 3.914296 2.632723 3.566342 2.912453 1.569031 29 H 4.404558 3.470564 4.289308 3.933799 2.194469 30 H 4.840664 3.226523 4.132020 3.166560 2.208852 26 27 28 29 30 26 H 0.000000 27 H 1.773118 0.000000 28 C 2.182951 2.192752 0.000000 29 H 2.305319 2.764469 1.101948 0.000000 30 H 3.008812 2.344644 1.103634 1.775605 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 -0.456749 0.327281 0.455501 2 6 0 0.890798 0.270604 0.878737 3 6 0 -1.115852 -0.842353 0.858275 4 1 0 -0.860100 -1.454971 1.712315 5 6 0 1.240457 -1.116856 0.781525 6 1 0 1.623412 -1.701686 1.591119 7 6 0 -1.101395 1.374095 -0.376986 8 1 0 -0.767318 2.379594 -0.046714 9 1 0 -0.773329 1.276253 -1.430818 10 6 0 -2.629459 1.273748 -0.261980 11 1 0 -3.097237 1.954443 -0.998036 12 1 0 -2.936728 1.639613 0.737647 13 6 0 -3.180345 -0.153008 -0.475825 14 1 0 -4.200923 -0.203380 -0.049333 15 1 0 -3.300939 -0.331977 -1.562528 16 6 0 -2.333712 -1.297631 0.121266 17 1 0 -2.972625 -1.927036 0.770279 18 1 0 -1.996369 -1.962312 -0.702712 19 6 0 1.996562 1.246342 0.826328 20 1 0 2.519292 1.381722 1.788571 21 1 0 1.630459 2.241988 0.517138 22 6 0 2.974717 0.649926 -0.240980 23 1 0 3.475900 1.472494 -0.776976 24 1 0 3.762711 0.084803 0.290477 25 6 0 2.302957 -0.298768 -1.268296 26 1 0 1.607300 0.295960 -1.889066 27 1 0 3.074262 -0.698310 -1.947360 28 6 0 1.500634 -1.493887 -0.643937 29 1 0 0.584132 -1.662592 -1.232029 30 1 0 2.096410 -2.421561 -0.693740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8196273 0.6444751 0.5766137 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 415.6271609495 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006204 0.001567 0.003363 Ang= -0.83 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) = 0.970508298515E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0022 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 -0.004773798 -0.010053990 0.015350385 2 6 -0.000256206 -0.012815753 -0.001893738 3 6 0.002142140 0.007889033 -0.016301941 4 1 0.001989167 0.003550801 0.001438474 5 6 -0.002849925 0.005505663 0.004062833 6 1 0.008326916 0.002283356 -0.000122949 7 6 -0.003827813 0.002130704 0.000807831 8 1 0.000127140 -0.000019965 -0.000881991 9 1 -0.000451062 -0.001017877 -0.000066881 10 6 -0.002030734 -0.003175667 -0.000898468 11 1 -0.000646558 0.000049009 0.000437269 12 1 0.000067737 -0.000841476 0.000290894 13 6 0.001146315 0.002509923 -0.002189471 14 1 0.000260033 0.000469818 -0.000183391 15 1 0.000433686 0.000558086 0.000397070 16 6 -0.002696593 0.003985739 -0.000955472 17 1 -0.000070338 0.000172295 0.000229382 18 1 0.000100840 -0.001107019 -0.000196806 19 6 0.000807259 -0.000212578 -0.001256310 20 1 -0.000170203 -0.000398824 0.000343600 21 1 0.000729644 0.000499320 0.000329779 22 6 0.000506091 -0.000085077 0.000008330 23 1 -0.000158783 -0.000086886 -0.000323382 24 1 0.000347668 0.000365013 0.000117215 25 6 -0.000140973 -0.000269849 0.000197230 26 1 0.000012417 -0.000214117 -0.000021450 27 1 0.000162222 -0.000033736 0.000186584 28 6 0.001667798 0.001981076 0.002030098 29 1 -0.000245470 -0.001072313 -0.000735599 30 1 -0.000508617 -0.000544710 -0.000199123 ------------------------------------------------------------------- Cartesian Forces: Max 0.016301941 RMS 0.003500482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019188809 RMS 0.002958751 Search for a saddle point. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01940 0.00223 0.00290 0.00334 0.00799 Eigenvalues --- 0.00963 0.01362 0.01646 0.01882 0.02399 Eigenvalues --- 0.02761 0.03004 0.03062 0.03090 0.03159 Eigenvalues --- 0.03175 0.03303 0.03369 0.03437 0.03526 Eigenvalues --- 0.03631 0.04196 0.04282 0.04486 0.04638 Eigenvalues --- 0.05515 0.06048 0.06595 0.06686 0.06836 Eigenvalues --- 0.06863 0.07007 0.07195 0.07340 0.07381 Eigenvalues --- 0.07557 0.07626 0.07836 0.08542 0.09386 Eigenvalues --- 0.09493 0.09632 0.09757 0.10251 0.12119 Eigenvalues --- 0.13060 0.14526 0.15135 0.15700 0.16989 Eigenvalues --- 0.17873 0.23563 0.23979 0.24539 0.24652 Eigenvalues --- 0.25019 0.25294 0.25381 0.25401 0.25414 Eigenvalues --- 0.25447 0.25451 0.25477 0.25652 0.26263 Eigenvalues --- 0.26367 0.27115 0.27433 0.27526 0.30274 Eigenvalues --- 0.31581 0.31768 0.32497 0.34286 0.34801 Eigenvalues --- 0.34933 0.35292 0.39907 0.40836 0.41750 Eigenvalues --- 0.49008 0.49988 0.67912 1.41236 Eigenvectors required to have negative eigenvalues: D5 D11 D7 D9 D10 1 0.31503 -0.25159 0.24930 -0.23949 -0.23895 D18 D6 D16 D14 D2 1 0.19992 0.19759 0.19070 -0.16883 -0.15728 RFO step: Lambda0=2.439035163D-03 Lambda=-6.01829537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07190989 RMS(Int)= 0.00262973 Iteration 2 RMS(Cart)= 0.00574253 RMS(Int)= 0.00088088 Iteration 3 RMS(Cart)= 0.00001689 RMS(Int)= 0.00088077 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67129 0.00799 0.00000 -0.02278 -0.02278 2.64851 R2 2.64878 -0.01577 0.00000 -0.01611 -0.01553 2.63325 R3 2.80573 0.00585 0.00000 0.01001 0.01017 2.81590 R4 2.71013 -0.00280 0.00000 -0.01601 -0.01562 2.69451 R5 2.78856 0.00210 0.00000 0.01041 0.01081 2.79938 R6 2.04413 0.00035 0.00000 0.00009 0.00009 2.04423 R7 2.82427 0.00239 0.00000 0.00023 0.00037 2.82464 R8 2.02132 0.00169 0.00000 0.01390 0.01390 2.03522 R9 2.82941 0.00038 0.00000 -0.00535 -0.00512 2.82429 R10 2.09727 -0.00011 0.00000 -0.00486 -0.00486 2.09241 R11 2.09390 0.00012 0.00000 0.00222 0.00222 2.09612 R12 2.90199 -0.00048 0.00000 0.00143 0.00064 2.90263 R13 2.09064 -0.00008 0.00000 -0.00078 -0.00078 2.08986 R14 2.09370 -0.00019 0.00000 -0.00098 -0.00098 2.09272 R15 2.91829 -0.00675 0.00000 -0.01203 -0.01209 2.90620 R16 2.09241 -0.00033 0.00000 -0.00133 -0.00133 2.09107 R17 2.09367 -0.00056 0.00000 -0.00193 -0.00193 2.09174 R18 2.91745 -0.00162 0.00000 0.00339 0.00343 2.92088 R19 2.09204 0.00010 0.00000 0.00081 0.00081 2.09284 R20 2.09967 0.00093 0.00000 0.00432 0.00432 2.10399 R21 2.08512 0.00010 0.00000 0.00187 0.00187 2.08699 R22 2.08808 -0.00003 0.00000 -0.00121 -0.00121 2.08687 R23 2.95888 -0.00084 0.00000 -0.00369 -0.00385 2.95503 R24 2.08307 0.00006 0.00000 0.00101 0.00101 2.08408 R25 2.08962 0.00019 0.00000 -0.00106 -0.00106 2.08856 R26 2.93161 -0.00125 0.00000 -0.00273 -0.00318 2.92843 R27 2.08983 -0.00007 0.00000 0.00112 0.00112 2.09095 R28 2.08357 0.00006 0.00000 -0.00033 -0.00033 2.08324 R29 2.96504 -0.00094 0.00000 -0.00575 -0.00611 2.95893 R30 2.08238 0.00096 0.00000 0.00726 0.00726 2.08964 R31 2.08557 0.00008 0.00000 0.00077 0.00077 2.08634 A1 1.90579 0.01291 0.00000 -0.02959 -0.03049 1.87530 A2 2.22691 -0.00779 0.00000 0.02036 0.01896 2.24587 A3 2.14753 -0.00514 0.00000 0.00454 0.00501 2.15255 A4 1.82442 0.01919 0.00000 0.00968 0.00941 1.83383 A5 2.31473 -0.01302 0.00000 0.00671 0.00636 2.32109 A6 2.04272 -0.00662 0.00000 0.00312 0.00287 2.04559 A7 2.19973 -0.00562 0.00000 -0.03356 -0.03579 2.16394 A8 2.08940 0.00290 0.00000 -0.00769 -0.00931 2.08010 A9 1.99268 0.00270 0.00000 0.03497 0.03158 2.02427 A10 2.17116 -0.00045 0.00000 -0.04124 -0.04720 2.12396 A11 1.92892 0.00264 0.00000 0.02638 0.02358 1.95250 A12 2.11846 -0.00260 0.00000 -0.04665 -0.05216 2.06630 A13 1.91901 -0.00144 0.00000 0.00803 0.00784 1.92685 A14 1.92033 -0.00082 0.00000 -0.01064 -0.01069 1.90964 A15 1.92194 0.00402 0.00000 0.00270 0.00268 1.92462 A16 1.84825 0.00065 0.00000 0.00699 0.00710 1.85535 A17 1.91393 -0.00102 0.00000 0.01072 0.01119 1.92512 A18 1.93914 -0.00159 0.00000 -0.01741 -0.01803 1.92110 A19 1.90784 0.00154 0.00000 0.00278 0.00314 1.91098 A20 1.89859 -0.00018 0.00000 0.00757 0.00784 1.90642 A21 1.98773 -0.00129 0.00000 -0.01600 -0.01709 1.97064 A22 1.85442 -0.00017 0.00000 0.00109 0.00089 1.85531 A23 1.90233 -0.00041 0.00000 0.00358 0.00384 1.90616 A24 1.90826 0.00058 0.00000 0.00209 0.00251 1.91077 A25 1.89388 -0.00068 0.00000 0.00243 0.00231 1.89619 A26 1.90064 0.00140 0.00000 -0.00110 -0.00066 1.89997 A27 2.02172 -0.00210 0.00000 -0.00585 -0.00638 2.01535 A28 1.84432 -0.00015 0.00000 0.00336 0.00328 1.84761 A29 1.89945 0.00158 0.00000 -0.00131 -0.00109 1.89835 A30 1.89576 0.00010 0.00000 0.00328 0.00337 1.89913 A31 1.99516 0.00221 0.00000 0.01167 0.01137 2.00653 A32 1.93305 0.00011 0.00000 -0.00807 -0.00765 1.92540 A33 1.87605 -0.00152 0.00000 0.00173 0.00142 1.87746 A34 1.90897 -0.00114 0.00000 -0.00859 -0.00917 1.89979 A35 1.89992 0.00003 0.00000 0.00510 0.00582 1.90574 A36 1.84405 0.00016 0.00000 -0.00241 -0.00243 1.84162 A37 1.98794 -0.00020 0.00000 -0.01561 -0.01588 1.97206 A38 1.93636 -0.00121 0.00000 0.00400 0.00410 1.94046 A39 1.81364 0.00267 0.00000 0.01854 0.01867 1.83231 A40 1.86548 0.00031 0.00000 -0.00272 -0.00272 1.86276 A41 1.92328 -0.00158 0.00000 -0.00226 -0.00190 1.92138 A42 1.93849 -0.00001 0.00000 -0.00172 -0.00219 1.93630 A43 1.90842 -0.00020 0.00000 -0.00198 -0.00170 1.90671 A44 1.88834 -0.00053 0.00000 0.00545 0.00584 1.89418 A45 1.99745 0.00121 0.00000 -0.00766 -0.00885 1.98859 A46 1.86614 0.00015 0.00000 0.00010 -0.00006 1.86607 A47 1.90839 0.00033 0.00000 -0.00365 -0.00354 1.90485 A48 1.89053 -0.00104 0.00000 0.00843 0.00899 1.89952 A49 1.89150 0.00214 0.00000 -0.00441 -0.00468 1.88683 A50 1.90343 -0.00022 0.00000 0.00524 0.00552 1.90895 A51 2.00834 -0.00309 0.00000 -0.00168 -0.00175 2.00659 A52 1.86420 -0.00042 0.00000 -0.00001 -0.00001 1.86419 A53 1.88739 0.00065 0.00000 -0.00195 -0.00190 1.88548 A54 1.90369 0.00111 0.00000 0.00278 0.00275 1.90644 A55 1.85032 0.00073 0.00000 0.01086 0.01131 1.86163 A56 1.98463 -0.00103 0.00000 -0.00454 -0.00438 1.98024 A57 1.92670 0.00083 0.00000 0.00055 0.00007 1.92676 A58 1.90661 0.00127 0.00000 -0.00179 -0.00212 1.90450 A59 1.92437 -0.00141 0.00000 0.00140 0.00144 1.92581 A60 1.87152 -0.00042 0.00000 -0.00624 -0.00617 1.86535 D1 0.59778 -0.00262 0.00000 -0.10641 -0.10651 0.49127 D2 -3.04544 -0.00289 0.00000 -0.06033 -0.05996 -3.10539 D3 -2.46258 -0.00220 0.00000 -0.04175 -0.04213 -2.50470 D4 0.17739 -0.00247 0.00000 0.00432 0.00443 0.18182 D5 0.47860 0.00041 0.00000 0.20731 0.20420 0.68280 D6 -2.72260 0.00005 0.00000 0.07176 0.07163 -2.65096 D7 -2.73977 -0.00019 0.00000 0.14720 0.14498 -2.59479 D8 0.34222 -0.00055 0.00000 0.01164 0.01241 0.35463 D9 -0.74423 0.00064 0.00000 -0.07662 -0.07730 -0.82153 D10 1.28491 0.00011 0.00000 -0.06965 -0.07039 1.21451 D11 -2.85506 0.00025 0.00000 -0.09688 -0.09821 -2.95327 D12 2.48891 0.00039 0.00000 -0.00250 -0.00239 2.48652 D13 -1.76514 -0.00014 0.00000 0.00448 0.00451 -1.76063 D14 0.37808 0.00000 0.00000 -0.02275 -0.02331 0.35478 D15 -2.16638 -0.00588 0.00000 -0.08294 -0.08236 -2.24875 D16 1.35147 -0.00421 0.00000 0.09665 0.09619 1.44766 D17 1.38371 -0.00193 0.00000 -0.12128 -0.12100 1.26272 D18 -1.38162 -0.00027 0.00000 0.05830 0.05756 -1.32407 D19 2.27091 -0.00335 0.00000 -0.07536 -0.07529 2.19562 D20 0.16519 -0.00272 0.00000 -0.06373 -0.06364 0.10155 D21 -1.91925 -0.00365 0.00000 -0.07444 -0.07419 -1.99344 D22 -1.42057 0.00146 0.00000 -0.02330 -0.02286 -1.44343 D23 2.75690 0.00209 0.00000 -0.01167 -0.01121 2.74569 D24 0.67245 0.00116 0.00000 -0.02238 -0.02176 0.65070 D25 -0.54691 -0.00015 0.00000 0.03744 0.03724 -0.50967 D26 -2.71275 -0.00039 0.00000 0.04648 0.04702 -2.66573 D27 1.56399 0.00021 0.00000 0.05261 0.05310 1.61709 D28 2.54185 -0.00075 0.00000 -0.08478 -0.08703 2.45482 D29 0.37601 -0.00099 0.00000 -0.07574 -0.07725 0.29876 D30 -1.63043 -0.00039 0.00000 -0.06962 -0.07117 -1.70160 D31 0.71123 0.00169 0.00000 -0.04867 -0.04840 0.66282 D32 -1.38377 0.00023 0.00000 -0.05111 -0.05081 -1.43458 D33 2.79528 0.00087 0.00000 -0.04031 -0.03991 2.75537 D34 -2.06732 0.00280 0.00000 0.12393 0.12315 -1.94417 D35 2.12087 0.00134 0.00000 0.12149 0.12074 2.24161 D36 0.01673 0.00199 0.00000 0.13229 0.13164 0.14838 D37 -2.99529 -0.00055 0.00000 -0.00994 -0.00973 -3.00501 D38 1.27000 -0.00110 0.00000 -0.01693 -0.01690 1.25309 D39 -0.86305 -0.00084 0.00000 -0.01432 -0.01422 -0.87727 D40 1.17403 -0.00068 0.00000 -0.02854 -0.02862 1.14541 D41 -0.84387 -0.00122 0.00000 -0.03553 -0.03580 -0.87967 D42 -2.97692 -0.00096 0.00000 -0.03292 -0.03312 -3.01003 D43 -0.86315 0.00010 0.00000 -0.03333 -0.03330 -0.89646 D44 -2.88105 -0.00045 0.00000 -0.04032 -0.04048 -2.92154 D45 1.26909 -0.00019 0.00000 -0.03770 -0.03780 1.23128 D46 2.81216 -0.00100 0.00000 0.05767 0.05753 2.86969 D47 -1.47150 -0.00080 0.00000 0.06235 0.06229 -1.40921 D48 0.67057 -0.00106 0.00000 0.06162 0.06166 0.73224 D49 -1.33576 -0.00021 0.00000 0.05291 0.05271 -1.28305 D50 0.66377 0.00000 0.00000 0.05760 0.05747 0.72124 D51 2.80585 -0.00026 0.00000 0.05686 0.05684 2.86269 D52 0.68444 -0.00032 0.00000 0.05736 0.05732 0.74177 D53 2.68397 -0.00011 0.00000 0.06204 0.06208 2.74605 D54 -1.45714 -0.00037 0.00000 0.06131 0.06145 -1.39569 D55 0.02968 -0.00184 0.00000 -0.07235 -0.07265 -0.04298 D56 2.20833 -0.00096 0.00000 -0.08119 -0.08170 2.12663 D57 -2.06796 -0.00137 0.00000 -0.08592 -0.08640 -2.15436 D58 -2.10897 -0.00070 0.00000 -0.07035 -0.07031 -2.17928 D59 0.06969 0.00018 0.00000 -0.07920 -0.07936 -0.00967 D60 2.07659 -0.00023 0.00000 -0.08392 -0.08406 1.99253 D61 2.17432 -0.00141 0.00000 -0.07537 -0.07540 2.09892 D62 -1.93021 -0.00053 0.00000 -0.08421 -0.08445 -2.01467 D63 0.07669 -0.00094 0.00000 -0.08894 -0.08915 -0.01246 D64 2.57296 -0.00055 0.00000 -0.01163 -0.01158 2.56139 D65 -1.68372 -0.00077 0.00000 -0.00957 -0.00934 -1.69307 D66 0.42556 -0.00169 0.00000 0.00015 0.00056 0.42612 D67 -1.57389 -0.00004 0.00000 -0.02039 -0.02041 -1.59430 D68 0.45261 -0.00026 0.00000 -0.01833 -0.01818 0.43444 D69 2.56190 -0.00118 0.00000 -0.00860 -0.00827 2.55362 D70 0.48997 -0.00067 0.00000 -0.02627 -0.02634 0.46364 D71 2.51647 -0.00089 0.00000 -0.02421 -0.02410 2.49237 D72 -1.65743 -0.00181 0.00000 -0.01449 -0.01420 -1.67163 D73 1.15920 0.00055 0.00000 -0.01624 -0.01642 1.14277 D74 -3.10073 0.00111 0.00000 -0.01585 -0.01604 -3.11677 D75 -0.95559 0.00019 0.00000 -0.00930 -0.00934 -0.96493 D76 -0.98822 -0.00030 0.00000 -0.00536 -0.00530 -0.99352 D77 1.03503 0.00025 0.00000 -0.00497 -0.00491 1.03012 D78 -3.10301 -0.00067 0.00000 0.00158 0.00179 -3.10122 D79 -3.01592 -0.00008 0.00000 -0.00817 -0.00828 -3.02419 D80 -0.99266 0.00047 0.00000 -0.00778 -0.00789 -1.00055 D81 1.15248 -0.00045 0.00000 -0.00123 -0.00119 1.15129 D82 0.32123 0.00202 0.00000 0.04451 0.04392 0.36515 D83 2.46639 0.00194 0.00000 0.04457 0.04426 2.51064 D84 -1.76434 0.00137 0.00000 0.03673 0.03633 -1.72801 D85 -1.79580 0.00084 0.00000 0.05277 0.05250 -1.74329 D86 0.34936 0.00076 0.00000 0.05284 0.05284 0.40220 D87 2.40181 0.00018 0.00000 0.04500 0.04492 2.44673 D88 2.46624 0.00039 0.00000 0.05237 0.05209 2.51833 D89 -1.67179 0.00031 0.00000 0.05243 0.05243 -1.61936 D90 0.38066 -0.00027 0.00000 0.04459 0.04451 0.42517 Item Value Threshold Converged? Maximum Force 0.019189 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.241512 0.001800 NO RMS Displacement 0.072638 0.001200 NO Predicted change in Energy=-2.427442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588605 0.263644 0.405218 2 6 0 0.717924 0.377336 0.899536 3 6 0 -1.136537 -0.901986 0.937000 4 1 0 -0.973706 -1.238237 1.952196 5 6 0 1.140764 -0.962763 1.141303 6 1 0 1.562357 -1.261298 2.086317 7 6 0 -1.261857 1.080479 -0.643564 8 1 0 -1.091593 2.159237 -0.461060 9 1 0 -0.810164 0.856730 -1.631633 10 6 0 -2.767067 0.775666 -0.670870 11 1 0 -3.229674 1.278539 -1.540433 12 1 0 -3.243616 1.210297 0.229336 13 6 0 -3.071819 -0.730327 -0.735957 14 1 0 -4.134558 -0.887955 -0.471022 15 1 0 -2.967443 -1.071568 -1.783761 16 6 0 -2.195540 -1.625576 0.169434 17 1 0 -2.853260 -2.189292 0.859472 18 1 0 -1.690335 -2.395647 -0.456172 19 6 0 1.775216 1.401518 0.733309 20 1 0 2.160184 1.784122 1.695124 21 1 0 1.399908 2.274821 0.171159 22 6 0 2.917568 0.679336 -0.053302 23 1 0 3.420160 1.406037 -0.713287 24 1 0 3.673847 0.326100 0.671114 25 6 0 2.433987 -0.525619 -0.899279 26 1 0 1.771762 -0.141301 -1.698067 27 1 0 3.298781 -0.992142 -1.399057 28 6 0 1.647132 -1.619652 -0.101985 29 1 0 0.843618 -2.027304 -0.743043 30 1 0 2.313152 -2.462698 0.152182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401532 0.000000 3 C 1.393454 2.253241 0.000000 4 H 2.190226 2.565108 1.081759 0.000000 5 C 2.244240 1.425873 2.287255 2.281319 0.000000 6 H 3.127008 2.192404 2.955345 2.539712 1.076994 7 C 1.490111 2.606741 2.538514 3.492484 3.623972 8 H 2.143994 2.881101 3.365661 4.168996 4.159071 9 H 2.132980 2.995278 3.130092 4.154451 3.847837 10 C 2.483109 3.843176 2.838730 3.761971 4.645132 11 H 3.433776 4.727489 3.908143 4.860248 5.596059 12 H 2.824212 4.103266 3.066318 3.757134 4.977616 13 C 2.908026 4.273629 2.563897 3.447639 4.617790 14 H 3.829852 5.198651 3.312228 3.998208 5.516721 15 H 3.497612 4.783444 3.283826 4.237941 5.044324 16 C 2.491383 3.610122 1.494733 2.195712 3.537622 17 H 3.369259 4.398015 2.147162 2.373030 4.187604 18 H 3.004601 3.914983 2.116280 2.766476 3.552492 19 C 2.643871 1.481367 3.718323 4.001321 2.481696 20 H 3.395813 2.166130 4.319525 4.361422 2.981831 21 H 2.837922 2.143848 4.136686 4.598664 3.389733 22 C 3.560378 2.416100 4.462852 4.779239 2.698259 23 H 4.315821 3.310817 5.367859 5.779537 3.774436 24 H 4.271194 2.965179 4.971789 5.068340 2.880756 25 C 3.385366 2.644983 4.032643 4.500122 2.455095 26 H 3.187338 2.850808 3.997552 4.697370 3.022413 27 H 4.465890 3.717503 5.013715 5.435587 3.333366 28 C 2.966914 2.419594 3.056689 3.351705 1.494548 29 H 2.935679 2.914818 2.830177 3.345087 2.184560 30 H 3.989632 3.342019 3.866797 3.942435 2.145381 6 7 8 9 10 6 H 0.000000 7 C 4.573003 0.000000 8 H 5.023210 1.107256 0.000000 9 H 4.892653 1.109221 1.773688 0.000000 10 C 5.522247 1.536005 2.183003 2.181537 0.000000 11 H 6.524389 2.171614 2.551875 2.457696 1.105906 12 H 5.714415 2.169372 2.451190 3.083813 1.107418 13 C 5.451858 2.561936 3.513751 2.904491 1.537897 14 H 6.255734 3.486677 4.306404 3.929700 2.162778 15 H 5.960922 2.973277 3.963137 2.897469 2.165860 16 C 4.234256 2.975813 3.992622 3.365257 2.607435 17 H 4.675895 3.934855 4.874113 4.433745 3.337717 18 H 4.281472 3.507443 4.594070 3.568524 3.355991 19 C 2.994416 3.350024 3.196757 3.545975 4.795388 20 H 3.128100 4.204157 3.919680 4.555253 5.558121 21 H 4.024718 3.029063 2.573060 3.185194 4.507788 22 C 3.190709 4.239920 4.292989 4.051985 5.718894 23 H 4.289975 4.693840 4.581141 4.363570 6.219401 24 H 2.996835 5.163200 5.229878 5.068586 6.594573 25 C 3.196051 4.037846 4.453111 3.601631 5.366234 26 H 3.952190 3.436215 3.875754 2.768903 4.743093 27 H 3.903261 5.066157 5.485109 4.511746 6.360025 28 C 2.219069 4.005775 4.680765 3.809278 5.054338 29 H 3.018051 3.755161 4.620789 3.441256 4.571531 30 H 2.397485 5.095882 5.773270 4.894457 6.080546 11 12 13 14 15 11 H 0.000000 12 H 1.771139 0.000000 13 C 2.169710 2.174242 0.000000 14 H 2.579952 2.384731 1.106549 0.000000 15 H 2.377178 3.055444 1.106902 1.766113 0.000000 16 C 3.525190 3.023943 1.545662 2.171189 2.172034 17 H 4.234039 3.479462 2.172957 2.259517 2.872112 18 H 4.128539 3.985654 2.181758 2.871861 2.268630 19 C 5.498542 5.047696 5.495203 6.451165 5.911397 20 H 6.306743 5.628398 6.293366 7.173281 6.822768 21 H 5.035391 4.764337 5.463526 6.406705 5.838989 22 C 6.352889 6.190476 6.190794 7.236254 6.379147 23 H 6.702293 6.732961 6.834498 7.899042 6.934401 24 H 7.311408 6.987722 6.971363 7.984334 7.217106 25 C 5.978555 6.043372 5.512031 6.592456 5.500529 26 H 5.201458 5.540372 4.973217 6.078466 4.830405 27 H 6.913517 7.092627 6.410367 7.491772 6.278525 28 C 5.852511 5.660195 4.843689 5.839479 4.941970 29 H 5.306236 5.304061 4.124663 5.114132 4.064568 30 H 6.898169 6.661421 5.726065 6.666421 5.793773 16 17 18 19 20 16 C 0.000000 17 H 1.107485 0.000000 18 H 1.113384 1.768020 0.000000 19 C 5.024755 5.859405 5.276682 0.000000 20 H 5.738127 6.451430 6.076597 1.104388 0.000000 21 H 5.304748 6.204153 5.635283 1.104322 1.772364 22 C 5.613030 6.508812 5.554331 1.563737 2.202539 23 H 6.442512 7.399714 6.374643 2.190548 2.744255 24 H 6.205677 6.997557 6.119896 2.182932 2.337862 25 C 4.876943 5.815152 4.550096 2.610206 3.484364 26 H 4.629267 5.667989 4.313988 2.879565 3.920698 27 H 5.748823 6.661961 5.267840 3.549344 4.310221 28 C 3.852250 4.637069 3.444749 3.137131 3.883105 29 H 3.198512 4.032517 2.576603 3.847638 4.712216 30 H 4.585780 5.221765 4.050000 3.944522 4.521012 21 22 23 24 25 21 H 0.000000 22 C 2.213425 0.000000 23 H 2.370327 1.102848 0.000000 24 H 3.036160 1.105220 1.774031 0.000000 25 C 3.171375 1.549659 2.176792 2.174583 0.000000 26 H 3.077325 2.166003 2.466022 3.073989 1.106483 27 H 4.091986 2.179499 2.497254 2.482749 1.102403 28 C 3.911861 2.627114 3.559792 2.913968 1.565799 29 H 4.433228 3.478924 4.292702 3.943165 2.192885 30 H 4.824776 3.206231 4.116020 3.146137 2.207362 26 27 28 29 30 26 H 0.000000 27 H 1.773450 0.000000 28 C 2.179113 2.191829 0.000000 29 H 2.308794 2.744038 1.105790 0.000000 30 H 3.017517 2.353793 1.104043 1.774973 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 -0.483839 0.392821 0.477631 2 6 0 0.868524 0.340150 0.841818 3 6 0 -1.072015 -0.804352 0.880793 4 1 0 -0.841704 -1.308469 1.809785 5 6 0 1.201860 -1.046164 0.830264 6 1 0 1.685333 -1.518879 1.668542 7 6 0 -1.184637 1.409128 -0.356896 8 1 0 -0.910612 2.431340 -0.031305 9 1 0 -0.848250 1.317041 -1.409861 10 6 0 -2.705464 1.211941 -0.270204 11 1 0 -3.205852 1.876554 -0.998853 12 1 0 -3.057665 1.527412 0.731198 13 6 0 -3.136585 -0.241032 -0.531223 14 1 0 -4.178751 -0.368959 -0.181974 15 1 0 -3.160017 -0.416528 -1.623873 16 6 0 -2.254310 -1.324968 0.128886 17 1 0 -2.887432 -1.947370 0.790924 18 1 0 -1.874981 -2.016600 -0.656848 19 6 0 1.985172 1.306187 0.722165 20 1 0 2.489343 1.504086 1.684621 21 1 0 1.630661 2.280807 0.342740 22 6 0 2.985314 0.645683 -0.282187 23 1 0 3.480635 1.433988 -0.873378 24 1 0 3.775513 0.132403 0.295430 25 6 0 2.327329 -0.374253 -1.245633 26 1 0 1.625936 0.175362 -1.901588 27 1 0 3.100056 -0.810584 -1.899696 28 6 0 1.533069 -1.527676 -0.545280 29 1 0 0.641960 -1.774071 -1.151898 30 1 0 2.149318 -2.442332 -0.494763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8170776 0.6464141 0.5746315 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 415.6848693779 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.022155 0.001087 -0.007907 Ang= 2.70 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) = 0.945435684400E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0022 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 0.007462963 0.008623449 0.000987612 2 6 -0.004455260 0.008654939 -0.008405087 3 6 -0.003250788 -0.006255039 -0.003480607 4 1 -0.000961963 -0.000168562 0.001899411 5 6 0.001066806 -0.006026970 0.007895167 6 1 0.003287068 -0.000053136 0.000433988 7 6 -0.001903000 0.000074714 0.001814390 8 1 -0.000003269 0.000171481 -0.000315514 9 1 0.000475584 -0.000058895 0.000013212 10 6 -0.000395244 -0.000636688 0.000346636 11 1 -0.000578382 0.000348317 0.000311554 12 1 0.000320467 -0.000323124 0.000388111 13 6 0.001878516 -0.000092360 -0.001034528 14 1 -0.000189783 0.000003968 -0.000231537 15 1 0.000429397 -0.000090913 0.000019390 16 6 -0.002315041 -0.001212117 0.000080452 17 1 0.000005446 -0.000379516 0.000316632 18 1 -0.000715715 0.000134751 0.000014664 19 6 0.000816119 -0.001149060 0.000806283 20 1 0.000001311 -0.000037215 0.000102289 21 1 0.000095086 0.000080317 0.000131613 22 6 -0.000921350 -0.000096929 0.000090175 23 1 0.000160487 -0.000022068 -0.000032654 24 1 0.000102966 0.000049637 -0.000005369 25 6 -0.000476447 -0.000043206 0.000272415 26 1 0.000051583 -0.000333681 -0.000308789 27 1 0.000275119 0.000001783 0.000344208 28 6 -0.000641672 -0.000408165 -0.002481214 29 1 0.000727290 -0.000306917 0.000263516 30 1 -0.000348292 -0.000448791 -0.000236420 ------------------------------------------------------------------- Cartesian Forces: Max 0.008654939 RMS 0.002373629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008522470 RMS 0.001284663 Search for a saddle point. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02523 0.00220 0.00261 0.00386 0.00845 Eigenvalues --- 0.01012 0.01364 0.01685 0.01884 0.02390 Eigenvalues --- 0.02768 0.03006 0.03062 0.03090 0.03160 Eigenvalues --- 0.03176 0.03302 0.03370 0.03442 0.03529 Eigenvalues --- 0.03634 0.04197 0.04286 0.04489 0.04645 Eigenvalues --- 0.05511 0.06049 0.06594 0.06692 0.06839 Eigenvalues --- 0.06866 0.07017 0.07196 0.07344 0.07387 Eigenvalues --- 0.07563 0.07629 0.07812 0.08514 0.09321 Eigenvalues --- 0.09502 0.09631 0.09758 0.10265 0.12206 Eigenvalues --- 0.13128 0.14575 0.15182 0.15771 0.17007 Eigenvalues --- 0.17826 0.23567 0.24028 0.24552 0.24661 Eigenvalues --- 0.25029 0.25282 0.25383 0.25402 0.25415 Eigenvalues --- 0.25448 0.25452 0.25477 0.25644 0.26295 Eigenvalues --- 0.26371 0.27137 0.27439 0.27532 0.30388 Eigenvalues --- 0.31607 0.31877 0.32489 0.34372 0.34795 Eigenvalues --- 0.35024 0.35342 0.40017 0.40950 0.41780 Eigenvalues --- 0.49057 0.50016 0.67963 1.41137 Eigenvectors required to have negative eigenvalues: D5 D11 D7 D10 D9 1 -0.32908 0.26497 -0.25244 0.24827 0.24514 D6 D16 D1 D18 D14 1 -0.20921 -0.19406 0.17631 -0.17503 0.16240 RFO step: Lambda0=3.626009759D-04 Lambda=-2.42871928D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03959951 RMS(Int)= 0.00099075 Iteration 2 RMS(Cart)= 0.00170092 RMS(Int)= 0.00031114 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00031114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64851 -0.00065 0.00000 -0.00676 -0.00676 2.64175 R2 2.63325 0.00852 0.00000 0.01576 0.01592 2.64917 R3 2.81590 -0.00029 0.00000 0.00908 0.00917 2.82507 R4 2.69451 0.00850 0.00000 0.02186 0.02186 2.71637 R5 2.79938 -0.00100 0.00000 -0.00312 -0.00299 2.79639 R6 2.04423 0.00169 0.00000 0.00929 0.00929 2.05352 R7 2.82464 0.00150 0.00000 0.00366 0.00371 2.82835 R8 2.03522 0.00168 0.00000 0.00491 0.00491 2.04013 R9 2.82429 0.00189 0.00000 0.00452 0.00474 2.82902 R10 2.09241 0.00011 0.00000 -0.00298 -0.00298 2.08943 R11 2.09612 0.00019 0.00000 0.00406 0.00406 2.10019 R12 2.90263 0.00045 0.00000 0.00083 0.00071 2.90334 R13 2.08986 0.00016 0.00000 -0.00131 -0.00131 2.08855 R14 2.09272 0.00005 0.00000 0.00092 0.00092 2.09364 R15 2.90620 -0.00013 0.00000 -0.00587 -0.00596 2.90024 R16 2.09107 0.00013 0.00000 -0.00005 -0.00005 2.09102 R17 2.09174 0.00005 0.00000 0.00017 0.00017 2.09191 R18 2.92088 -0.00120 0.00000 -0.00322 -0.00328 2.91759 R19 2.09284 0.00039 0.00000 0.00087 0.00087 2.09371 R20 2.10399 -0.00043 0.00000 -0.00683 -0.00683 2.09716 R21 2.08699 0.00008 0.00000 0.00081 0.00081 2.08781 R22 2.08687 -0.00004 0.00000 -0.00092 -0.00092 2.08594 R23 2.95503 0.00017 0.00000 0.00273 0.00265 2.95768 R24 2.08408 0.00008 0.00000 0.00110 0.00110 2.08518 R25 2.08856 0.00005 0.00000 -0.00037 -0.00037 2.08819 R26 2.92843 0.00044 0.00000 0.00351 0.00326 2.93169 R27 2.09095 0.00008 0.00000 0.00099 0.00099 2.09194 R28 2.08324 0.00006 0.00000 -0.00045 -0.00045 2.08279 R29 2.95893 -0.00013 0.00000 0.00285 0.00285 2.96178 R30 2.08964 -0.00057 0.00000 -0.00754 -0.00754 2.08210 R31 2.08634 0.00008 0.00000 -0.00036 -0.00036 2.08598 A1 1.87530 0.00484 0.00000 0.02186 0.02175 1.89705 A2 2.24587 -0.00120 0.00000 0.01206 0.01193 2.25781 A3 2.15255 -0.00375 0.00000 -0.03821 -0.03845 2.11409 A4 1.83383 0.00377 0.00000 0.03138 0.03031 1.86414 A5 2.32109 -0.00129 0.00000 0.03179 0.03128 2.35237 A6 2.04559 -0.00224 0.00000 -0.03128 -0.03295 2.01265 A7 2.16394 -0.00037 0.00000 -0.03139 -0.03142 2.13253 A8 2.08010 0.00160 0.00000 0.02736 0.02734 2.10744 A9 2.02427 -0.00126 0.00000 0.00420 0.00423 2.02850 A10 2.12396 0.00080 0.00000 -0.00208 -0.00242 2.12154 A11 1.95250 -0.00047 0.00000 -0.01809 -0.01906 1.93344 A12 2.06630 -0.00065 0.00000 -0.00490 -0.00492 2.06139 A13 1.92685 -0.00063 0.00000 0.00740 0.00745 1.93430 A14 1.90964 -0.00036 0.00000 -0.01088 -0.01059 1.89905 A15 1.92462 0.00141 0.00000 0.00164 0.00097 1.92558 A16 1.85535 0.00006 0.00000 -0.00099 -0.00104 1.85431 A17 1.92512 -0.00013 0.00000 0.00697 0.00721 1.93233 A18 1.92110 -0.00042 0.00000 -0.00443 -0.00439 1.91671 A19 1.91098 -0.00029 0.00000 0.01047 0.01088 1.92186 A20 1.90642 -0.00026 0.00000 -0.00168 -0.00167 1.90475 A21 1.97064 0.00107 0.00000 -0.01859 -0.01930 1.95134 A22 1.85531 0.00013 0.00000 -0.00020 -0.00033 1.85498 A23 1.90616 -0.00056 0.00000 0.00724 0.00739 1.91355 A24 1.91077 -0.00016 0.00000 0.00387 0.00409 1.91486 A25 1.89619 -0.00045 0.00000 0.00047 0.00057 1.89676 A26 1.89997 0.00006 0.00000 0.00074 0.00085 1.90082 A27 2.01535 0.00068 0.00000 -0.00126 -0.00163 2.01372 A28 1.84761 0.00014 0.00000 0.00350 0.00345 1.85106 A29 1.89835 -0.00033 0.00000 0.00262 0.00288 1.90123 A30 1.89913 -0.00014 0.00000 -0.00561 -0.00565 1.89349 A31 2.00653 -0.00081 0.00000 -0.01525 -0.01551 1.99102 A32 1.92540 0.00027 0.00000 -0.00271 -0.00259 1.92281 A33 1.87746 0.00046 0.00000 0.00818 0.00820 1.88567 A34 1.89979 0.00049 0.00000 0.01314 0.01331 1.91311 A35 1.90574 -0.00016 0.00000 -0.00380 -0.00384 1.90190 A36 1.84162 -0.00023 0.00000 0.00160 0.00156 1.84319 A37 1.97206 0.00043 0.00000 -0.00416 -0.00398 1.96808 A38 1.94046 -0.00050 0.00000 0.00854 0.00850 1.94896 A39 1.83231 0.00014 0.00000 -0.00895 -0.00922 1.82309 A40 1.86276 -0.00001 0.00000 -0.00039 -0.00042 1.86234 A41 1.92138 -0.00010 0.00000 0.00054 0.00027 1.92165 A42 1.93630 0.00004 0.00000 0.00463 0.00501 1.94132 A43 1.90671 -0.00085 0.00000 -0.00246 -0.00227 1.90445 A44 1.89418 0.00008 0.00000 -0.00107 -0.00108 1.89310 A45 1.98859 0.00141 0.00000 0.00882 0.00849 1.99708 A46 1.86607 0.00015 0.00000 -0.00034 -0.00039 1.86568 A47 1.90485 0.00007 0.00000 -0.00616 -0.00595 1.89890 A48 1.89952 -0.00092 0.00000 0.00075 0.00073 1.90025 A49 1.88683 0.00010 0.00000 -0.00273 -0.00251 1.88431 A50 1.90895 0.00006 0.00000 -0.00120 -0.00105 1.90790 A51 2.00659 -0.00013 0.00000 0.00626 0.00564 2.01223 A52 1.86419 -0.00001 0.00000 0.00163 0.00154 1.86572 A53 1.88548 0.00047 0.00000 -0.00577 -0.00568 1.87981 A54 1.90644 -0.00047 0.00000 0.00145 0.00172 1.90816 A55 1.86163 -0.00041 0.00000 -0.01587 -0.01613 1.84550 A56 1.98024 0.00064 0.00000 0.01193 0.01196 1.99220 A57 1.92676 -0.00021 0.00000 0.00012 0.00022 1.92698 A58 1.90450 0.00044 0.00000 -0.00069 -0.00070 1.90379 A59 1.92581 -0.00002 0.00000 0.00570 0.00590 1.93171 A60 1.86535 -0.00043 0.00000 -0.00088 -0.00094 1.86441 D1 0.49127 -0.00354 0.00000 -0.03807 -0.03935 0.45192 D2 -3.10539 -0.00314 0.00000 0.03616 0.03683 -3.06856 D3 -2.50470 -0.00257 0.00000 -0.00205 -0.00272 -2.50742 D4 0.18182 -0.00217 0.00000 0.07218 0.07346 0.25528 D5 0.68280 0.00103 0.00000 0.00526 0.00517 0.68797 D6 -2.65096 0.00067 0.00000 0.00711 0.00686 -2.64410 D7 -2.59479 0.00034 0.00000 -0.02360 -0.02327 -2.61806 D8 0.35463 -0.00002 0.00000 -0.02175 -0.02158 0.33305 D9 -0.82153 -0.00034 0.00000 0.03061 0.03069 -0.79084 D10 1.21451 -0.00084 0.00000 0.02726 0.02742 1.24193 D11 -2.95327 -0.00069 0.00000 0.01578 0.01584 -2.93743 D12 2.48652 0.00010 0.00000 0.06651 0.06617 2.55268 D13 -1.76063 -0.00040 0.00000 0.06315 0.06290 -1.69773 D14 0.35478 -0.00025 0.00000 0.05167 0.05132 0.40609 D15 -2.24875 -0.00164 0.00000 -0.04968 -0.05054 -2.29929 D16 1.44766 -0.00083 0.00000 -0.00273 -0.00366 1.44400 D17 1.26272 -0.00194 0.00000 -0.12622 -0.12572 1.13699 D18 -1.32407 -0.00112 0.00000 -0.07927 -0.07884 -1.40291 D19 2.19562 -0.00096 0.00000 -0.02817 -0.02798 2.16764 D20 0.10155 -0.00089 0.00000 -0.03089 -0.03074 0.07081 D21 -1.99344 -0.00075 0.00000 -0.03559 -0.03568 -2.02912 D22 -1.44343 0.00065 0.00000 0.06752 0.06699 -1.37644 D23 2.74569 0.00072 0.00000 0.06481 0.06423 2.80992 D24 0.65070 0.00086 0.00000 0.06010 0.05929 0.70999 D25 -0.50967 0.00028 0.00000 0.00842 0.00867 -0.50101 D26 -2.66573 0.00001 0.00000 0.00453 0.00461 -2.66112 D27 1.61709 -0.00011 0.00000 -0.00048 -0.00044 1.61665 D28 2.45482 0.00001 0.00000 0.00596 0.00617 2.46100 D29 0.29876 -0.00025 0.00000 0.00207 0.00212 0.30088 D30 -1.70160 -0.00038 0.00000 -0.00294 -0.00293 -1.70453 D31 0.66282 0.00050 0.00000 0.05019 0.04993 0.71276 D32 -1.43458 -0.00015 0.00000 0.05464 0.05467 -1.37991 D33 2.75537 0.00011 0.00000 0.04759 0.04752 2.80289 D34 -1.94417 0.00078 0.00000 0.09424 0.09391 -1.85025 D35 2.24161 0.00013 0.00000 0.09869 0.09865 2.34026 D36 0.14838 0.00039 0.00000 0.09164 0.09151 0.23989 D37 -3.00501 -0.00038 0.00000 -0.06967 -0.06971 -3.07472 D38 1.25309 -0.00023 0.00000 -0.07435 -0.07450 1.17860 D39 -0.87727 -0.00057 0.00000 -0.06552 -0.06570 -0.94298 D40 1.14541 -0.00043 0.00000 -0.08474 -0.08469 1.06073 D41 -0.87967 -0.00029 0.00000 -0.08943 -0.08947 -0.96914 D42 -3.01003 -0.00062 0.00000 -0.08060 -0.08068 -3.09071 D43 -0.89646 -0.00018 0.00000 -0.08504 -0.08507 -0.98153 D44 -2.92154 -0.00004 0.00000 -0.08973 -0.08986 -3.01139 D45 1.23128 -0.00037 0.00000 -0.08090 -0.08106 1.15022 D46 2.86969 0.00034 0.00000 0.05663 0.05647 2.92616 D47 -1.40921 0.00030 0.00000 0.06142 0.06131 -1.34790 D48 0.73224 0.00064 0.00000 0.05372 0.05339 0.78563 D49 -1.28305 0.00030 0.00000 0.06264 0.06252 -1.22052 D50 0.72124 0.00026 0.00000 0.06742 0.06737 0.78861 D51 2.86269 0.00060 0.00000 0.05972 0.05945 2.92214 D52 0.74177 0.00005 0.00000 0.06865 0.06866 0.81043 D53 2.74605 0.00001 0.00000 0.07343 0.07351 2.81956 D54 -1.39569 0.00036 0.00000 0.06574 0.06559 -1.33010 D55 -0.04298 -0.00057 0.00000 -0.03350 -0.03344 -0.07642 D56 2.12663 -0.00041 0.00000 -0.03776 -0.03771 2.08891 D57 -2.15436 -0.00050 0.00000 -0.03080 -0.03071 -2.18506 D58 -2.17928 -0.00020 0.00000 -0.03526 -0.03529 -2.21457 D59 -0.00967 -0.00004 0.00000 -0.03953 -0.03956 -0.04923 D60 1.99253 -0.00013 0.00000 -0.03257 -0.03255 1.95998 D61 2.09892 -0.00012 0.00000 -0.03782 -0.03789 2.06103 D62 -2.01467 0.00004 0.00000 -0.04208 -0.04216 -2.05682 D63 -0.01246 -0.00005 0.00000 -0.03512 -0.03515 -0.04762 D64 2.56139 -0.00055 0.00000 -0.04664 -0.04669 2.51469 D65 -1.69307 -0.00079 0.00000 -0.04898 -0.04898 -1.74205 D66 0.42612 -0.00097 0.00000 -0.04294 -0.04316 0.38295 D67 -1.59430 0.00000 0.00000 -0.05667 -0.05674 -1.65103 D68 0.43444 -0.00024 0.00000 -0.05901 -0.05903 0.37541 D69 2.55362 -0.00043 0.00000 -0.05297 -0.05321 2.50041 D70 0.46364 -0.00005 0.00000 -0.05396 -0.05398 0.40966 D71 2.49237 -0.00029 0.00000 -0.05630 -0.05627 2.43610 D72 -1.67163 -0.00048 0.00000 -0.05026 -0.05045 -1.72208 D73 1.14277 -0.00038 0.00000 0.01745 0.01756 1.16034 D74 -3.11677 -0.00030 0.00000 0.01724 0.01744 -3.09933 D75 -0.96493 -0.00097 0.00000 0.02276 0.02301 -0.94193 D76 -0.99352 -0.00030 0.00000 0.01913 0.01909 -0.97443 D77 1.03012 -0.00022 0.00000 0.01892 0.01897 1.04909 D78 -3.10122 -0.00089 0.00000 0.02444 0.02453 -3.07669 D79 -3.02419 0.00000 0.00000 0.02251 0.02243 -3.00177 D80 -1.00055 0.00008 0.00000 0.02230 0.02231 -0.97825 D81 1.15129 -0.00059 0.00000 0.02782 0.02787 1.17916 D82 0.36515 -0.00044 0.00000 -0.03123 -0.03117 0.33398 D83 2.51064 0.00034 0.00000 -0.02686 -0.02690 2.48374 D84 -1.72801 0.00008 0.00000 -0.02503 -0.02504 -1.75305 D85 -1.74329 -0.00082 0.00000 -0.02759 -0.02745 -1.77074 D86 0.40220 -0.00005 0.00000 -0.02321 -0.02318 0.37902 D87 2.44673 -0.00031 0.00000 -0.02139 -0.02132 2.42541 D88 2.51833 -0.00082 0.00000 -0.02714 -0.02709 2.49124 D89 -1.61936 -0.00004 0.00000 -0.02276 -0.02282 -1.64218 D90 0.42517 -0.00031 0.00000 -0.02094 -0.02095 0.40421 Item Value Threshold Converged? Maximum Force 0.008522 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.177520 0.001800 NO RMS Displacement 0.039168 0.001200 NO Predicted change in Energy=-1.317508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591014 0.271603 0.388045 2 6 0 0.719974 0.382743 0.860518 3 6 0 -1.157168 -0.901796 0.905608 4 1 0 -0.977112 -1.230264 1.925681 5 6 0 1.172848 -0.950978 1.147448 6 1 0 1.656297 -1.194790 2.081444 7 6 0 -1.287175 1.063297 -0.671903 8 1 0 -1.089991 2.144231 -0.548504 9 1 0 -0.868600 0.781998 -1.662262 10 6 0 -2.796920 0.779745 -0.644882 11 1 0 -3.298685 1.313056 -1.472717 12 1 0 -3.226107 1.186518 0.292021 13 6 0 -3.096656 -0.722292 -0.742236 14 1 0 -4.162675 -0.887576 -0.495910 15 1 0 -2.971604 -1.045655 -1.793533 16 6 0 -2.228487 -1.629843 0.155726 17 1 0 -2.877597 -2.186019 0.860612 18 1 0 -1.742002 -2.402432 -0.475166 19 6 0 1.786460 1.402145 0.745643 20 1 0 2.157792 1.744908 1.728115 21 1 0 1.435666 2.300188 0.208139 22 6 0 2.932035 0.682148 -0.041072 23 1 0 3.424369 1.409620 -0.708867 24 1 0 3.694865 0.343616 0.683197 25 6 0 2.465407 -0.533942 -0.883793 26 1 0 1.814691 -0.156878 -1.696111 27 1 0 3.340049 -1.001292 -1.364782 28 6 0 1.661463 -1.625110 -0.096727 29 1 0 0.858843 -2.016587 -0.742105 30 1 0 2.311621 -2.479863 0.158585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397953 0.000000 3 C 1.401880 2.275024 0.000000 4 H 2.183804 2.572248 1.086674 0.000000 5 C 2.276534 1.437441 2.343050 2.303470 0.000000 6 H 3.173061 2.203627 3.063335 2.638250 1.079591 7 C 1.494961 2.615362 2.523298 3.479081 3.663203 8 H 2.152403 2.892086 3.375979 4.185875 4.192495 9 H 2.131036 3.007889 3.084216 4.115132 3.881390 10 C 2.488206 3.846087 2.814318 3.736259 4.686887 11 H 3.446526 4.739102 3.892055 4.838108 5.655592 12 H 2.791059 4.067038 3.003007 3.683431 4.965023 13 C 2.922945 4.284459 2.551318 3.445038 4.674598 14 H 3.857698 5.224353 3.316252 4.016137 5.583230 15 H 3.487358 4.765717 3.255493 4.224291 5.082796 16 C 2.520077 3.638771 1.496696 2.204165 3.607416 17 H 3.389940 4.420527 2.147354 2.379009 4.244256 18 H 3.036507 3.950010 2.121433 2.779047 3.638125 19 C 2.656762 1.479787 3.741481 3.994921 2.464783 20 H 3.394459 2.162299 4.320940 4.326465 2.928325 21 H 2.873143 2.148117 4.178750 4.608203 3.394326 22 C 3.572753 2.407431 4.486275 4.775653 2.678511 23 H 4.315274 3.291078 5.379559 5.769130 3.753355 24 H 4.296633 2.980428 5.014254 5.084115 2.872642 25 C 3.407079 2.632389 4.057133 4.497660 2.443475 26 H 3.211653 2.833011 4.019427 4.697200 3.021321 27 H 4.488420 3.705713 5.038803 5.432996 3.318221 28 C 2.984322 2.415408 3.077749 3.347852 1.497054 29 H 2.935155 2.888680 2.832317 3.332584 2.191925 30 H 4.006059 3.349711 3.883406 3.936990 2.147590 6 7 8 9 10 6 H 0.000000 7 C 4.619947 0.000000 8 H 5.060415 1.105680 0.000000 9 H 4.929314 1.111371 1.773457 0.000000 10 C 5.582364 1.536379 2.187400 2.180249 0.000000 11 H 6.593421 2.179416 2.534432 2.494646 1.105214 12 H 5.719313 2.168822 2.487305 3.088802 1.107904 13 C 5.548602 2.543127 3.504453 2.841403 1.534743 14 H 6.371622 3.479278 4.316944 3.872826 2.160425 15 H 6.037811 2.922847 3.907165 2.789297 2.163794 16 C 4.357661 2.970529 4.004466 3.312303 2.601962 17 H 4.798871 3.928880 4.892056 4.382932 3.326978 18 H 4.420757 3.500979 4.593762 3.508935 3.356770 19 C 2.923248 3.401689 3.240291 3.637573 4.829940 20 H 3.003026 4.253526 3.986296 4.645525 5.577798 21 H 3.971501 3.117408 2.641169 3.333608 4.577573 22 C 3.107327 4.283102 4.309510 4.133166 5.761514 23 H 4.206526 4.724400 4.576551 4.442122 6.253421 24 H 2.911623 5.212961 5.258722 5.149619 6.640579 25 C 3.143885 4.083864 4.463843 3.667876 5.429083 26 H 3.920749 3.487034 3.879341 2.843007 4.821753 27 H 3.840434 5.114080 5.494168 4.580540 6.430610 28 C 2.220277 4.031480 4.688554 3.827047 5.095192 29 H 3.046919 3.754465 4.598678 3.415088 4.603643 30 H 2.403798 5.118108 5.783874 4.906020 6.112921 11 12 13 14 15 11 H 0.000000 12 H 1.770757 0.000000 13 C 2.171879 2.174856 0.000000 14 H 2.558009 2.408290 1.106522 0.000000 15 H 2.402795 3.065437 1.106990 1.768464 0.000000 16 C 3.529561 2.990938 1.543924 2.171791 2.166359 17 H 4.226732 3.437843 2.181653 2.275420 2.890286 18 H 4.150086 3.958751 2.174692 2.855674 2.256292 19 C 5.548672 5.037668 5.529181 6.494343 5.922695 20 H 6.340738 5.600048 6.308640 7.198928 6.819088 21 H 5.119939 4.793686 5.529967 6.480659 5.884334 22 C 6.424136 6.187735 6.229703 7.280510 6.396044 23 H 6.766996 6.729070 6.860752 7.930050 6.936378 24 H 7.382244 6.983077 7.020882 8.040340 7.246108 25 C 6.081364 6.061011 5.567052 6.648833 5.536296 26 H 5.325150 5.582744 5.034968 6.140302 4.869090 27 H 7.031404 7.116594 6.472756 7.553723 6.326354 28 C 5.926992 5.651966 4.885843 5.884207 4.967920 29 H 5.376369 5.293025 4.161871 5.152758 4.089075 30 H 6.965839 6.642785 5.757604 6.699273 5.812073 16 17 18 19 20 16 C 0.000000 17 H 1.107944 0.000000 18 H 1.109768 1.766554 0.000000 19 C 5.065645 5.885709 5.330594 0.000000 20 H 5.753329 6.446696 6.104365 1.104819 0.000000 21 H 5.373444 6.257476 5.716565 1.103833 1.772041 22 C 5.658182 6.541502 5.616912 1.565139 2.204299 23 H 6.476158 7.423386 6.424776 2.190525 2.766860 24 H 6.265690 7.044699 6.200171 2.183207 2.327674 25 C 4.930947 5.858328 4.621745 2.620013 3.479921 26 H 4.684678 5.715926 4.379873 2.897156 3.931899 27 H 5.806514 6.709327 5.346200 3.555846 4.301785 28 C 3.898136 4.672706 3.511555 3.144756 3.864377 29 H 3.238406 4.069200 2.642826 3.842082 4.683812 30 H 4.618996 5.244728 4.103596 3.961113 4.509520 21 22 23 24 25 21 H 0.000000 22 C 2.217945 0.000000 23 H 2.364096 1.103430 0.000000 24 H 3.026192 1.105025 1.774085 0.000000 25 C 3.207020 1.551385 2.174313 2.176496 0.000000 26 H 3.131613 2.166005 2.453493 3.073541 1.107009 27 H 4.123170 2.180059 2.499966 2.475660 1.102164 28 C 3.943589 2.634557 3.562603 2.935795 1.567306 29 H 4.457604 3.474586 4.280411 3.955385 2.190744 30 H 4.859901 3.228481 4.137482 3.187572 2.212874 26 27 28 29 30 26 H 0.000000 27 H 1.774692 0.000000 28 C 2.176514 2.194257 0.000000 29 H 2.298323 2.752260 1.101801 0.000000 30 H 3.013817 2.358916 1.103854 1.770998 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 -0.485520 0.406447 0.461569 2 6 0 0.869800 0.362260 0.801315 3 6 0 -1.089478 -0.792186 0.866266 4 1 0 -0.837709 -1.279242 1.804483 5 6 0 1.241851 -1.025450 0.846886 6 1 0 1.792948 -1.435566 1.679719 7 6 0 -1.216703 1.389526 -0.395073 8 1 0 -0.923892 2.425345 -0.142351 9 1 0 -0.919714 1.232179 -1.454405 10 6 0 -2.734326 1.202127 -0.246197 11 1 0 -3.270473 1.883350 -0.931749 12 1 0 -3.037143 1.491911 0.779366 13 6 0 -3.159546 -0.246576 -0.521664 14 1 0 -4.206317 -0.378155 -0.187973 15 1 0 -3.163007 -0.417642 -1.615352 16 6 0 -2.282560 -1.330935 0.140728 17 1 0 -2.901992 -1.942961 0.825760 18 1 0 -1.922025 -2.030807 -0.641435 19 6 0 1.997114 1.317192 0.717420 20 1 0 2.487912 1.485910 1.692754 21 1 0 1.667680 2.305619 0.352818 22 6 0 3.000587 0.650248 -0.281522 23 1 0 3.481574 1.435828 -0.889036 24 1 0 3.801050 0.159940 0.301518 25 6 0 2.359972 -0.394975 -1.232268 26 1 0 1.665234 0.139265 -1.908576 27 1 0 3.144227 -0.840663 -1.865569 28 6 0 1.552731 -1.537270 -0.525180 29 1 0 0.662910 -1.776545 -1.129277 30 1 0 2.155200 -2.460214 -0.464369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8312788 0.6362190 0.5659362 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 414.7588233641 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005936 -0.000490 -0.001386 Ang= 0.70 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) = 0.935424992371E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0021 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 -0.004661244 -0.005630122 -0.002603686 2 6 0.000635549 -0.006026383 0.003377668 3 6 0.000719866 0.003996551 -0.001891137 4 1 -0.000417810 -0.001458087 -0.001134082 5 6 0.000180573 0.007045530 0.000365014 6 1 0.000890888 0.000380980 -0.001039483 7 6 0.001631633 0.000557728 0.001262700 8 1 -0.000159206 0.000212504 0.000268991 9 1 0.000127513 0.000637562 0.000343216 10 6 0.001407685 0.000183312 0.001826573 11 1 0.000048255 0.000187884 0.000095347 12 1 0.000008947 -0.000260813 0.000111824 13 6 -0.001015994 -0.001693484 -0.001888638 14 1 -0.000287816 -0.000297408 -0.000320265 15 1 -0.000152564 0.000131524 -0.000417820 16 6 0.000167524 0.003539532 0.002778852 17 1 -0.000179117 0.000175349 -0.000251435 18 1 0.000558250 -0.001000641 -0.000161786 19 6 0.000190399 -0.000718647 -0.001209612 20 1 0.000089556 0.000104567 -0.000031254 21 1 0.000134777 -0.000131920 -0.000102436 22 6 0.000084239 0.000573346 -0.000759677 23 1 0.000197257 -0.000047128 0.000157525 24 1 0.000011606 -0.000089122 -0.000038913 25 6 -0.000552528 0.000268353 -0.000006702 26 1 0.000357673 -0.000338130 -0.000317249 27 1 0.000254864 0.000033266 0.000464286 28 6 0.000735698 0.000513563 0.001604039 29 1 -0.000870327 -0.000570521 0.000005472 30 1 -0.000136147 -0.000279147 -0.000487332 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045530 RMS 0.001609381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006605843 RMS 0.001190395 Search for a saddle point. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02809 0.00036 0.00245 0.00376 0.00832 Eigenvalues --- 0.01110 0.01397 0.01688 0.01969 0.02386 Eigenvalues --- 0.02807 0.03002 0.03062 0.03089 0.03160 Eigenvalues --- 0.03176 0.03302 0.03370 0.03442 0.03527 Eigenvalues --- 0.03637 0.04196 0.04283 0.04484 0.04644 Eigenvalues --- 0.05511 0.06050 0.06592 0.06696 0.06840 Eigenvalues --- 0.06869 0.07050 0.07247 0.07344 0.07385 Eigenvalues --- 0.07575 0.07628 0.07826 0.08514 0.09268 Eigenvalues --- 0.09494 0.09628 0.09762 0.10275 0.12287 Eigenvalues --- 0.13134 0.14529 0.15114 0.15767 0.16945 Eigenvalues --- 0.17718 0.23559 0.24079 0.24541 0.24659 Eigenvalues --- 0.25029 0.25282 0.25383 0.25403 0.25415 Eigenvalues --- 0.25447 0.25452 0.25477 0.25645 0.26297 Eigenvalues --- 0.26368 0.27135 0.27439 0.27525 0.30484 Eigenvalues --- 0.31614 0.31917 0.32604 0.34366 0.34792 Eigenvalues --- 0.35021 0.35335 0.39998 0.40960 0.41770 Eigenvalues --- 0.49105 0.50005 0.68000 1.40975 Eigenvectors required to have negative eigenvalues: D5 D11 D10 D9 D7 1 -0.31678 0.26971 0.25471 0.24871 -0.24218 D6 D16 D18 D14 D2 1 -0.20488 -0.18770 -0.18448 0.16538 0.15822 RFO step: Lambda0=2.253717998D-04 Lambda=-2.25169663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09225179 RMS(Int)= 0.00409818 Iteration 2 RMS(Cart)= 0.00548612 RMS(Int)= 0.00054489 Iteration 3 RMS(Cart)= 0.00001819 RMS(Int)= 0.00054469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64175 0.00279 0.00000 -0.01893 -0.01893 2.62281 R2 2.64917 -0.00379 0.00000 -0.00639 -0.00584 2.64333 R3 2.82507 -0.00199 0.00000 -0.01790 -0.01740 2.80767 R4 2.71637 -0.00553 0.00000 -0.02471 -0.02466 2.69171 R5 2.79639 0.00062 0.00000 0.00536 0.00541 2.80180 R6 2.05352 -0.00069 0.00000 -0.00510 -0.00510 2.04841 R7 2.82835 -0.00108 0.00000 -0.00467 -0.00437 2.82397 R8 2.04013 -0.00059 0.00000 0.00245 0.00245 2.04258 R9 2.82902 -0.00049 0.00000 -0.00964 -0.00957 2.81945 R10 2.08943 0.00021 0.00000 -0.00128 -0.00128 2.08815 R11 2.10019 -0.00042 0.00000 -0.00345 -0.00345 2.09673 R12 2.90334 -0.00041 0.00000 0.00126 0.00139 2.90473 R13 2.08855 0.00000 0.00000 -0.00377 -0.00377 2.08478 R14 2.09364 0.00000 0.00000 -0.00017 -0.00017 2.09346 R15 2.90024 0.00035 0.00000 0.01525 0.01442 2.91467 R16 2.09102 0.00025 0.00000 -0.00175 -0.00175 2.08928 R17 2.09191 0.00034 0.00000 -0.00084 -0.00084 2.09107 R18 2.91759 -0.00008 0.00000 0.01227 0.01170 2.92930 R19 2.09371 -0.00014 0.00000 -0.00070 -0.00070 2.09301 R20 2.09716 0.00103 0.00000 0.00665 0.00665 2.10381 R21 2.08781 0.00003 0.00000 0.00107 0.00107 2.08887 R22 2.08594 -0.00010 0.00000 -0.00093 -0.00093 2.08501 R23 2.95768 -0.00022 0.00000 -0.00159 -0.00164 2.95604 R24 2.08518 -0.00004 0.00000 0.00090 0.00090 2.08608 R25 2.08819 0.00001 0.00000 -0.00011 -0.00011 2.08809 R26 2.93169 -0.00042 0.00000 0.00011 0.00003 2.93172 R27 2.09194 -0.00009 0.00000 -0.00129 -0.00129 2.09065 R28 2.08279 -0.00001 0.00000 0.00168 0.00168 2.08447 R29 2.96178 -0.00026 0.00000 -0.00299 -0.00301 2.95877 R30 2.08210 0.00083 0.00000 0.00693 0.00693 2.08904 R31 2.08598 0.00002 0.00000 0.00028 0.00028 2.08626 A1 1.89705 0.00515 0.00000 -0.00294 -0.00270 1.89435 A2 2.25781 -0.00576 0.00000 -0.02715 -0.02694 2.23087 A3 2.11409 0.00069 0.00000 0.03552 0.03461 2.14871 A4 1.86414 0.00661 0.00000 0.01533 0.01533 1.87947 A5 2.35237 -0.00517 0.00000 -0.00572 -0.00577 2.34660 A6 2.01265 -0.00163 0.00000 -0.00429 -0.00436 2.00829 A7 2.13253 0.00158 0.00000 0.03628 0.03578 2.16831 A8 2.10744 -0.00019 0.00000 -0.02603 -0.02631 2.08113 A9 2.02850 -0.00135 0.00000 -0.01584 -0.01576 2.01274 A10 2.12154 -0.00047 0.00000 -0.01265 -0.01274 2.10880 A11 1.93344 0.00174 0.00000 0.01846 0.01833 1.95178 A12 2.06139 -0.00094 0.00000 -0.02169 -0.02176 2.03963 A13 1.93430 -0.00025 0.00000 0.02269 0.02322 1.95752 A14 1.89905 0.00041 0.00000 0.00150 0.00182 1.90087 A15 1.92558 -0.00024 0.00000 -0.04477 -0.04626 1.87933 A16 1.85431 -0.00013 0.00000 0.00072 0.00034 1.85465 A17 1.93233 -0.00011 0.00000 0.01193 0.01273 1.94506 A18 1.91671 0.00035 0.00000 0.00984 0.00976 1.92647 A19 1.92186 -0.00034 0.00000 0.00409 0.00538 1.92724 A20 1.90475 -0.00003 0.00000 0.00429 0.00481 1.90956 A21 1.95134 0.00060 0.00000 -0.01885 -0.02222 1.92912 A22 1.85498 0.00012 0.00000 0.00481 0.00431 1.85930 A23 1.91355 -0.00016 0.00000 0.01856 0.01963 1.93317 A24 1.91486 -0.00022 0.00000 -0.01183 -0.01092 1.90394 A25 1.89676 0.00083 0.00000 0.01257 0.01378 1.91054 A26 1.90082 0.00070 0.00000 0.00822 0.00863 1.90945 A27 2.01372 -0.00260 0.00000 -0.03839 -0.04101 1.97270 A28 1.85106 -0.00054 0.00000 -0.00301 -0.00357 1.84750 A29 1.90123 0.00068 0.00000 0.00424 0.00516 1.90639 A30 1.89349 0.00106 0.00000 0.01889 0.01957 1.91306 A31 1.99102 0.00153 0.00000 0.00478 0.00297 1.99398 A32 1.92281 -0.00010 0.00000 0.00539 0.00542 1.92823 A33 1.88567 -0.00086 0.00000 -0.00546 -0.00438 1.88129 A34 1.91311 -0.00051 0.00000 -0.01214 -0.01083 1.90228 A35 1.90190 -0.00026 0.00000 0.00902 0.00875 1.91065 A36 1.84319 0.00011 0.00000 -0.00187 -0.00208 1.84110 A37 1.96808 -0.00006 0.00000 -0.00778 -0.00769 1.96040 A38 1.94896 -0.00023 0.00000 0.00033 0.00036 1.94932 A39 1.82309 0.00071 0.00000 0.01407 0.01387 1.83695 A40 1.86234 0.00013 0.00000 -0.00010 -0.00014 1.86219 A41 1.92165 -0.00041 0.00000 -0.00253 -0.00247 1.91918 A42 1.94132 -0.00016 0.00000 -0.00421 -0.00415 1.93717 A43 1.90445 0.00038 0.00000 -0.00149 -0.00137 1.90308 A44 1.89310 -0.00032 0.00000 -0.00026 -0.00020 1.89290 A45 1.99708 0.00003 0.00000 0.00927 0.00896 2.00604 A46 1.86568 -0.00005 0.00000 -0.00283 -0.00288 1.86280 A47 1.89890 0.00011 0.00000 -0.00551 -0.00539 1.89351 A48 1.90025 -0.00016 0.00000 0.00007 0.00012 1.90037 A49 1.88431 0.00092 0.00000 0.00277 0.00282 1.88713 A50 1.90790 -0.00022 0.00000 -0.00605 -0.00594 1.90196 A51 2.01223 -0.00118 0.00000 0.00468 0.00436 2.01659 A52 1.86572 -0.00019 0.00000 -0.00240 -0.00244 1.86329 A53 1.87981 0.00011 0.00000 0.00323 0.00328 1.88309 A54 1.90816 0.00063 0.00000 -0.00250 -0.00238 1.90578 A55 1.84550 -0.00014 0.00000 0.00328 0.00309 1.84859 A56 1.99220 -0.00070 0.00000 -0.00988 -0.00980 1.98240 A57 1.92698 0.00068 0.00000 0.00922 0.00922 1.93620 A58 1.90379 0.00084 0.00000 0.00114 0.00118 1.90498 A59 1.93171 -0.00043 0.00000 0.00445 0.00445 1.93616 A60 1.86441 -0.00026 0.00000 -0.00775 -0.00775 1.85665 D1 0.45192 -0.00140 0.00000 -0.06857 -0.06878 0.38314 D2 -3.06856 -0.00162 0.00000 -0.05015 -0.05035 -3.11891 D3 -2.50742 -0.00223 0.00000 -0.10743 -0.10723 -2.61465 D4 0.25528 -0.00245 0.00000 -0.08901 -0.08880 0.16648 D5 0.68797 0.00005 0.00000 0.04906 0.04956 0.73754 D6 -2.64410 0.00016 0.00000 0.01147 0.01067 -2.63343 D7 -2.61806 -0.00005 0.00000 0.07680 0.07844 -2.53962 D8 0.33305 0.00006 0.00000 0.03921 0.03954 0.37260 D9 -0.79084 0.00030 0.00000 0.02106 0.02089 -0.76995 D10 1.24193 0.00024 0.00000 0.03576 0.03596 1.27789 D11 -2.93743 0.00078 0.00000 0.02132 0.02137 -2.91606 D12 2.55268 -0.00089 0.00000 -0.01752 -0.01812 2.53457 D13 -1.69773 -0.00095 0.00000 -0.00282 -0.00305 -1.70078 D14 0.40609 -0.00042 0.00000 -0.01726 -0.01763 0.38846 D15 -2.29929 -0.00150 0.00000 -0.00074 -0.00070 -2.29999 D16 1.44400 -0.00176 0.00000 0.03124 0.03132 1.47532 D17 1.13699 -0.00001 0.00000 -0.01367 -0.01372 1.12327 D18 -1.40291 -0.00028 0.00000 0.01831 0.01830 -1.38461 D19 2.16764 -0.00065 0.00000 -0.05043 -0.05036 2.11728 D20 0.07081 -0.00061 0.00000 -0.04508 -0.04506 0.02575 D21 -2.02912 -0.00073 0.00000 -0.04880 -0.04880 -2.07792 D22 -1.37644 0.00029 0.00000 -0.02791 -0.02794 -1.40438 D23 2.80992 0.00033 0.00000 -0.02255 -0.02264 2.78728 D24 0.70999 0.00022 0.00000 -0.02627 -0.02638 0.68361 D25 -0.50101 0.00027 0.00000 0.02595 0.02719 -0.47382 D26 -2.66112 -0.00010 0.00000 0.03423 0.03507 -2.62605 D27 1.61665 0.00030 0.00000 0.03664 0.03713 1.65378 D28 2.46100 0.00067 0.00000 -0.00389 -0.00271 2.45829 D29 0.30088 0.00030 0.00000 0.00440 0.00517 0.30605 D30 -1.70453 0.00071 0.00000 0.00681 0.00724 -1.69730 D31 0.71276 0.00075 0.00000 0.02873 0.02870 0.74145 D32 -1.37991 0.00021 0.00000 0.03084 0.03085 -1.34907 D33 2.80289 0.00053 0.00000 0.04094 0.04094 2.84383 D34 -1.85025 0.00036 0.00000 0.05666 0.05661 -1.79364 D35 2.34026 -0.00018 0.00000 0.05877 0.05876 2.39903 D36 0.23989 0.00014 0.00000 0.06886 0.06885 0.30874 D37 -3.07472 -0.00055 0.00000 -0.08801 -0.08774 3.12072 D38 1.17860 -0.00048 0.00000 -0.09863 -0.09890 1.07970 D39 -0.94298 -0.00058 0.00000 -0.07434 -0.07425 -1.01723 D40 1.06073 0.00000 0.00000 -0.09408 -0.09373 0.96700 D41 -0.96914 0.00007 0.00000 -0.10469 -0.10489 -1.07403 D42 -3.09071 -0.00002 0.00000 -0.08041 -0.08024 3.11224 D43 -0.98153 0.00002 0.00000 -0.10808 -0.10803 -1.08956 D44 -3.01139 0.00009 0.00000 -0.11869 -0.11919 -3.13058 D45 1.15022 -0.00001 0.00000 -0.09441 -0.09454 1.05568 D46 2.92616 0.00002 0.00000 0.13191 0.13169 3.05785 D47 -1.34790 0.00021 0.00000 0.13948 0.13972 -1.20818 D48 0.78563 0.00032 0.00000 0.14361 0.14309 0.92872 D49 -1.22052 -0.00011 0.00000 0.13737 0.13696 -1.08356 D50 0.78861 0.00007 0.00000 0.14493 0.14499 0.93360 D51 2.92214 0.00018 0.00000 0.14907 0.14836 3.07050 D52 0.81043 -0.00018 0.00000 0.14707 0.14712 0.95755 D53 2.81956 0.00000 0.00000 0.15464 0.15515 2.97471 D54 -1.33010 0.00011 0.00000 0.15877 0.15852 -1.17158 D55 -0.07642 -0.00050 0.00000 -0.10291 -0.10175 -0.17817 D56 2.08891 0.00008 0.00000 -0.10178 -0.10091 1.98801 D57 -2.18506 -0.00022 0.00000 -0.10564 -0.10452 -2.28959 D58 -2.21457 -0.00028 0.00000 -0.09553 -0.09506 -2.30963 D59 -0.04923 0.00030 0.00000 -0.09440 -0.09421 -0.14344 D60 1.95998 0.00001 0.00000 -0.09826 -0.09783 1.86215 D61 2.06103 -0.00057 0.00000 -0.10431 -0.10432 1.95671 D62 -2.05682 0.00001 0.00000 -0.10318 -0.10347 -2.16029 D63 -0.04762 -0.00029 0.00000 -0.10705 -0.10708 -0.15470 D64 2.51469 0.00011 0.00000 -0.00805 -0.00809 2.50660 D65 -1.74205 0.00007 0.00000 -0.01236 -0.01236 -1.75442 D66 0.38295 -0.00035 0.00000 -0.00621 -0.00627 0.37668 D67 -1.65103 0.00025 0.00000 -0.01037 -0.01041 -1.66144 D68 0.37541 0.00021 0.00000 -0.01468 -0.01468 0.36073 D69 2.50041 -0.00022 0.00000 -0.00853 -0.00859 2.49182 D70 0.40966 0.00005 0.00000 -0.01471 -0.01471 0.39495 D71 2.43610 0.00001 0.00000 -0.01902 -0.01898 2.41712 D72 -1.72208 -0.00042 0.00000 -0.01287 -0.01289 -1.73497 D73 1.16034 0.00062 0.00000 0.05572 0.05572 1.21606 D74 -3.09933 0.00077 0.00000 0.05118 0.05122 -3.04810 D75 -0.94193 0.00056 0.00000 0.04646 0.04650 -0.89542 D76 -0.97443 0.00001 0.00000 0.05540 0.05540 -0.91903 D77 1.04909 0.00017 0.00000 0.05086 0.05090 1.09999 D78 -3.07669 -0.00004 0.00000 0.04614 0.04618 -3.03051 D79 -3.00177 0.00010 0.00000 0.06174 0.06170 -2.94007 D80 -0.97825 0.00026 0.00000 0.05721 0.05720 -0.92105 D81 1.17916 0.00005 0.00000 0.05249 0.05248 1.23163 D82 0.33398 0.00088 0.00000 -0.04198 -0.04200 0.29198 D83 2.48374 0.00042 0.00000 -0.05121 -0.05124 2.43250 D84 -1.75305 0.00037 0.00000 -0.05736 -0.05738 -1.81043 D85 -1.77074 0.00038 0.00000 -0.05096 -0.05094 -1.82169 D86 0.37902 -0.00007 0.00000 -0.06019 -0.06019 0.31883 D87 2.42541 -0.00013 0.00000 -0.06634 -0.06632 2.35909 D88 2.49124 0.00022 0.00000 -0.04857 -0.04859 2.44265 D89 -1.64218 -0.00023 0.00000 -0.05780 -0.05784 -1.70002 D90 0.40421 -0.00029 0.00000 -0.06396 -0.06397 0.34024 Item Value Threshold Converged? Maximum Force 0.006606 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.440528 0.001800 NO RMS Displacement 0.092442 0.001200 NO Predicted change in Energy=-1.555220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616044 0.269696 0.370440 2 6 0 0.693522 0.389298 0.814387 3 6 0 -1.149441 -0.921186 0.874321 4 1 0 -0.999549 -1.275884 1.887593 5 6 0 1.156151 -0.914420 1.153779 6 1 0 1.656840 -1.097087 2.094129 7 6 0 -1.322167 1.118724 -0.623546 8 1 0 -1.130520 2.195108 -0.463228 9 1 0 -0.937014 0.882074 -1.636828 10 6 0 -2.822072 0.795248 -0.532006 11 1 0 -3.394273 1.418939 -1.239600 12 1 0 -3.192000 1.047849 0.481205 13 6 0 -3.069596 -0.703318 -0.800246 14 1 0 -4.139846 -0.933448 -0.645481 15 1 0 -2.863515 -0.925213 -1.864547 16 6 0 -2.212819 -1.630026 0.099758 17 1 0 -2.882322 -2.188767 0.782613 18 1 0 -1.717146 -2.403388 -0.529233 19 6 0 1.756279 1.410047 0.650474 20 1 0 2.104775 1.812592 1.619174 21 1 0 1.406077 2.271566 0.056751 22 6 0 2.929164 0.670276 -0.073422 23 1 0 3.413654 1.367430 -0.779014 24 1 0 3.690652 0.400324 0.680378 25 6 0 2.516211 -0.607742 -0.849942 26 1 0 1.920279 -0.298667 -1.729312 27 1 0 3.423584 -1.100562 -1.237926 28 6 0 1.672610 -1.647663 -0.038551 29 1 0 0.875211 -2.053355 -0.687884 30 1 0 2.293898 -2.507946 0.265970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387933 0.000000 3 C 1.398788 2.262183 0.000000 4 H 2.199465 2.605973 1.083973 0.000000 5 C 2.270776 1.424392 2.322475 2.305685 0.000000 6 H 3.163101 2.185192 3.064977 2.670399 1.080887 7 C 1.485754 2.581224 2.536666 3.484831 3.665326 8 H 2.160300 2.867120 3.391266 4.194198 4.184822 9 H 2.123005 2.984950 3.098829 4.133065 3.923800 10 C 2.440731 3.786419 2.778776 3.669555 4.646621 11 H 3.410504 4.689252 3.870932 4.772431 5.646165 12 H 2.693202 3.954994 2.864208 3.490630 4.817599 13 C 2.887417 4.238149 2.557076 3.440552 4.660441 14 H 3.859641 5.219418 3.354471 4.049097 5.593324 15 H 3.387344 4.642967 3.231016 4.204270 5.026740 16 C 2.496378 3.610427 1.494382 2.189473 3.601806 17 H 3.368967 4.408412 2.148965 2.366256 4.250998 18 H 3.027741 3.926288 2.118768 2.761749 3.647655 19 C 2.647024 1.482648 3.732018 4.042187 2.452879 20 H 3.367896 2.159880 4.314889 4.387204 2.924564 21 H 2.862666 2.150506 4.170462 4.660839 3.378822 22 C 3.595272 2.421827 4.479507 4.802906 2.675978 23 H 4.331828 3.300725 5.365922 5.794330 3.746845 24 H 4.319810 3.000144 5.021006 5.124942 2.894194 25 C 3.474228 2.662006 4.063045 4.505673 2.441048 26 H 3.341397 2.906653 4.073035 4.749984 3.045530 27 H 4.558843 3.726246 5.040468 5.418830 3.300933 28 C 3.013550 2.415643 3.053699 3.314919 1.491987 29 H 2.956427 2.873393 2.796696 3.279065 2.183535 30 H 4.024174 3.354995 3.839854 3.872265 2.149884 6 7 8 9 10 6 H 0.000000 7 C 4.601094 0.000000 8 H 5.014778 1.105004 0.000000 9 H 4.956329 1.109544 1.771678 0.000000 10 C 5.526135 1.537117 2.196744 2.186691 0.000000 11 H 6.554226 2.182492 2.515903 2.546397 1.103220 12 H 5.541978 2.172964 2.541231 3.098146 1.107813 13 C 5.556227 2.530724 3.503494 2.785901 1.542375 14 H 6.413565 3.485858 4.344781 3.812745 2.176648 15 H 6.011178 2.844910 3.834497 2.651329 2.176550 16 C 4.385864 2.978600 4.014969 3.309691 2.579200 17 H 4.849313 3.918018 4.882550 4.366690 3.261319 18 H 4.469031 3.545444 4.636233 3.553819 3.384101 19 C 2.894779 3.344373 3.192219 3.572720 4.768389 20 H 2.982023 4.153936 3.866504 4.551911 5.471415 21 H 3.944821 3.038942 2.590473 3.207642 4.517011 22 C 3.072566 4.310169 4.354089 4.175694 5.770843 23 H 4.173151 4.744896 4.629719 4.460911 6.266792 24 H 2.894361 5.229214 5.269989 5.197770 6.636370 25 C 3.105726 4.214865 4.615644 3.842330 5.528719 26 H 3.914789 3.707449 4.138751 3.093028 5.011994 27 H 3.771471 5.274927 5.674633 4.806743 6.565108 28 C 2.202659 4.118715 4.775435 3.970415 5.139405 29 H 3.043845 3.859365 4.703495 3.577904 4.669983 30 H 2.395523 5.198067 5.863198 5.054865 6.141743 11 12 13 14 15 11 H 0.000000 12 H 1.771946 0.000000 13 C 2.191443 2.173404 0.000000 14 H 2.538224 2.468476 1.105599 0.000000 15 H 2.483408 3.082763 1.106546 1.764996 0.000000 16 C 3.533540 2.876684 1.550117 2.180375 2.186015 17 H 4.167371 3.265338 2.178778 2.279615 2.933322 18 H 4.234095 3.886800 2.189248 2.836144 2.298309 19 C 5.486405 4.964404 5.464427 6.475783 5.755108 20 H 6.210240 5.471346 6.241595 7.187816 6.657011 21 H 5.044884 4.777024 5.442060 6.443796 5.669232 22 C 6.473508 6.157825 6.196785 7.271182 6.269676 23 H 6.823684 6.732381 6.805952 7.897293 6.770336 24 H 7.410806 6.915913 7.007940 8.053170 7.154774 25 C 6.260438 6.090698 5.586846 6.667158 5.483763 26 H 5.606643 5.730173 5.091734 6.188922 4.826545 27 H 7.268498 7.164987 6.520027 7.588438 6.320681 28 C 6.043167 5.585728 4.894945 5.887539 4.942937 29 H 5.530796 5.246565 4.170938 5.138754 4.078641 30 H 7.074069 6.541031 5.758521 6.686019 5.800263 16 17 18 19 20 16 C 0.000000 17 H 1.107573 0.000000 18 H 1.113287 1.767664 0.000000 19 C 5.029818 5.872439 5.291377 0.000000 20 H 5.727291 6.448399 6.082534 1.105383 0.000000 21 H 5.321718 6.229913 5.652707 1.103342 1.772005 22 C 5.635722 6.533015 5.589577 1.564271 2.202131 23 H 6.435385 7.397603 6.372328 2.189097 2.768147 24 H 6.269802 7.065255 6.210333 2.182254 2.321819 25 C 4.930590 5.857392 4.609611 2.626826 3.481929 26 H 4.711742 5.739967 4.370458 2.934276 3.962803 27 H 5.817110 6.710531 5.350393 3.556560 4.288210 28 C 3.887930 4.659883 3.507469 3.135498 3.861112 29 H 3.214890 4.037295 2.620689 3.816102 4.666893 30 H 4.594439 5.211723 4.090447 3.973354 4.531443 21 22 23 24 25 21 H 0.000000 22 C 2.213790 0.000000 23 H 2.355065 1.103908 0.000000 24 H 3.018234 1.104967 1.772525 0.000000 25 C 3.216349 1.551400 2.170653 2.176554 0.000000 26 H 3.171832 2.167641 2.430866 3.070734 1.106324 27 H 4.137363 2.176325 2.510315 2.450281 1.103054 28 C 3.929437 2.636852 3.559537 2.963715 1.565713 29 H 4.420547 3.466187 4.260724 3.977360 2.192930 30 H 4.865771 3.258811 4.167059 3.252797 2.214827 26 27 28 29 30 26 H 0.000000 27 H 1.773251 0.000000 28 C 2.177109 2.191741 0.000000 29 H 2.292525 2.775710 1.105470 0.000000 30 H 3.000276 2.349175 1.104001 1.768944 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 -0.518292 0.413346 0.434316 2 6 0 0.831123 0.409180 0.759003 3 6 0 -1.079518 -0.798551 0.850176 4 1 0 -0.861537 -1.278318 1.797438 5 6 0 1.237528 -0.948465 0.902284 6 1 0 1.808614 -1.267815 1.762628 7 6 0 -1.255397 1.410759 -0.383797 8 1 0 -0.980937 2.448744 -0.122469 9 1 0 -0.979821 1.275537 -1.450033 10 6 0 -2.758551 1.159535 -0.183431 11 1 0 -3.351130 1.892419 -0.756863 12 1 0 -3.017973 1.309765 0.883049 13 6 0 -3.125574 -0.281268 -0.593676 14 1 0 -4.189985 -0.470447 -0.362184 15 1 0 -3.031632 -0.386223 -1.691221 16 6 0 -2.252288 -1.352639 0.108035 17 1 0 -2.891748 -1.951673 0.785506 18 1 0 -1.866657 -2.071467 -0.649582 19 6 0 1.938278 1.383749 0.608443 20 1 0 2.398453 1.649438 1.577732 21 1 0 1.591994 2.327059 0.152791 22 6 0 2.990470 0.673193 -0.305309 23 1 0 3.452937 1.422070 -0.971583 24 1 0 3.798180 0.275430 0.335271 25 6 0 2.427175 -0.479852 -1.177105 26 1 0 1.775128 -0.037290 -1.953588 27 1 0 3.261912 -0.971130 -1.704920 28 6 0 1.595307 -1.561885 -0.409866 29 1 0 0.717785 -1.844484 -1.019913 30 1 0 2.184840 -2.484227 -0.266492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8354743 0.6404718 0.5634286 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 415.0596972777 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.015402 0.003746 -0.006112 Ang= 1.95 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) = 0.934024856213E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0021 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 0.003050935 0.000453457 0.000090286 2 6 0.005070574 0.006278588 0.002799390 3 6 -0.004998286 0.000413412 -0.000386749 4 1 0.001953994 0.000179512 -0.000048595 5 6 0.004359508 -0.004092875 0.004001455 6 1 0.000372201 -0.000254894 0.000621538 7 6 -0.005110811 -0.000954322 -0.001457622 8 1 -0.000156440 -0.000484876 0.001149582 9 1 -0.000213729 0.001261701 -0.001094431 10 6 -0.002105192 -0.002144482 -0.002315698 11 1 -0.000427089 -0.000965311 -0.000477521 12 1 -0.000362115 0.000810131 -0.000238658 13 6 0.002226539 0.001508467 0.001171984 14 1 0.000301467 0.000294852 0.000089894 15 1 0.000599584 0.000181319 0.000732170 16 6 -0.003834289 -0.001108801 -0.002405308 17 1 0.000139890 -0.000055678 0.000236270 18 1 -0.001079265 0.000464958 -0.000047594 19 6 0.000919469 -0.000432874 0.000335602 20 1 0.000267142 0.000368741 -0.000190155 21 1 -0.000260623 -0.000085142 -0.000137007 22 6 -0.000383285 0.000383008 -0.000785593 23 1 0.000198166 0.000160111 0.000302900 24 1 -0.000130025 -0.000281543 0.000116810 25 6 -0.000154296 0.000506603 0.000191028 26 1 -0.000029470 -0.000169287 -0.000029058 27 1 0.000041000 0.000059468 0.000331514 28 6 -0.000803846 -0.002430847 -0.002355231 29 1 0.000405374 -0.000051936 0.000129885 30 1 0.000142919 0.000188538 -0.000331087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006278588 RMS 0.001708248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011061842 RMS 0.001482045 Search for a saddle point. Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02784 0.00035 0.00248 0.00424 0.00856 Eigenvalues --- 0.01136 0.01394 0.01725 0.01970 0.02404 Eigenvalues --- 0.02821 0.03000 0.03062 0.03089 0.03161 Eigenvalues --- 0.03175 0.03302 0.03372 0.03442 0.03528 Eigenvalues --- 0.03639 0.04197 0.04285 0.04487 0.04649 Eigenvalues --- 0.05512 0.06046 0.06591 0.06694 0.06843 Eigenvalues --- 0.06869 0.07071 0.07300 0.07346 0.07394 Eigenvalues --- 0.07602 0.07631 0.07847 0.08539 0.09263 Eigenvalues --- 0.09513 0.09626 0.09763 0.10250 0.12411 Eigenvalues --- 0.13160 0.14577 0.15139 0.15828 0.16913 Eigenvalues --- 0.17641 0.23559 0.24131 0.24566 0.24672 Eigenvalues --- 0.25037 0.25278 0.25385 0.25404 0.25415 Eigenvalues --- 0.25447 0.25453 0.25477 0.25644 0.26322 Eigenvalues --- 0.26374 0.27147 0.27442 0.27519 0.30559 Eigenvalues --- 0.31603 0.31955 0.32630 0.34420 0.34798 Eigenvalues --- 0.35146 0.35360 0.40087 0.41055 0.41778 Eigenvalues --- 0.49150 0.50034 0.68128 1.41534 Eigenvectors required to have negative eigenvalues: D5 D11 D10 D9 D7 1 -0.31737 0.26957 0.25658 0.24895 -0.24050 D6 D16 D18 D14 D2 1 -0.20819 -0.18567 -0.18313 0.16687 0.15632 RFO step: Lambda0=3.047695363D-06 Lambda=-1.87701944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03815867 RMS(Int)= 0.00072171 Iteration 2 RMS(Cart)= 0.00090793 RMS(Int)= 0.00019462 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00019462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62281 0.01106 0.00000 0.00027 0.00027 2.62308 R2 2.64333 0.00313 0.00000 0.02157 0.02175 2.66507 R3 2.80767 0.00613 0.00000 0.02345 0.02352 2.83119 R4 2.69171 0.00710 0.00000 0.02681 0.02685 2.71856 R5 2.80180 0.00027 0.00000 -0.00207 -0.00196 2.79984 R6 2.04841 0.00017 0.00000 0.00214 0.00214 2.05055 R7 2.82397 0.00378 0.00000 0.00216 0.00235 2.82633 R8 2.04258 0.00076 0.00000 -0.00062 -0.00062 2.04196 R9 2.81945 0.00248 0.00000 0.00040 0.00037 2.81982 R10 2.08815 -0.00033 0.00000 -0.00113 -0.00113 2.08702 R11 2.09673 0.00066 0.00000 0.00348 0.00348 2.10021 R12 2.90473 0.00081 0.00000 0.00129 0.00127 2.90600 R13 2.08478 -0.00002 0.00000 -0.00051 -0.00051 2.08427 R14 2.09346 0.00009 0.00000 0.00154 0.00154 2.09501 R15 2.91467 -0.00354 0.00000 -0.01470 -0.01501 2.89965 R16 2.08928 -0.00034 0.00000 0.00018 0.00018 2.08946 R17 2.09107 -0.00063 0.00000 -0.00042 -0.00042 2.09065 R18 2.92930 -0.00231 0.00000 -0.01266 -0.01275 2.91655 R19 2.09301 0.00009 0.00000 -0.00033 -0.00033 2.09268 R20 2.10381 -0.00078 0.00000 -0.00417 -0.00417 2.09964 R21 2.08887 0.00005 0.00000 0.00022 0.00022 2.08909 R22 2.08501 0.00009 0.00000 0.00138 0.00138 2.08639 R23 2.95604 -0.00002 0.00000 -0.00153 -0.00148 2.95456 R24 2.08608 -0.00001 0.00000 0.00018 0.00018 2.08627 R25 2.08809 0.00006 0.00000 0.00166 0.00166 2.08975 R26 2.93172 0.00016 0.00000 -0.00035 -0.00040 2.93132 R27 2.09065 -0.00001 0.00000 -0.00055 -0.00055 2.09010 R28 2.08447 -0.00011 0.00000 0.00079 0.00079 2.08526 R29 2.95877 0.00041 0.00000 0.00278 0.00267 2.96144 R30 2.08904 -0.00035 0.00000 -0.00286 -0.00286 2.08617 R31 2.08626 -0.00016 0.00000 -0.00192 -0.00192 2.08433 A1 1.89435 0.00427 0.00000 0.01449 0.01449 1.90884 A2 2.23087 0.00198 0.00000 0.03463 0.03469 2.26556 A3 2.14871 -0.00623 0.00000 -0.04703 -0.04721 2.10150 A4 1.87947 0.00340 0.00000 0.00371 0.00375 1.88321 A5 2.34660 -0.00201 0.00000 0.00571 0.00574 2.35234 A6 2.00829 -0.00157 0.00000 -0.00798 -0.00806 2.00023 A7 2.16831 -0.00215 0.00000 -0.02574 -0.02607 2.14224 A8 2.08113 0.00191 0.00000 0.02872 0.02813 2.10926 A9 2.01274 0.00039 0.00000 0.00652 0.00632 2.01905 A10 2.10880 0.00024 0.00000 0.00260 0.00269 2.11148 A11 1.95178 -0.00056 0.00000 -0.00943 -0.00973 1.94204 A12 2.03963 0.00042 0.00000 0.01298 0.01309 2.05272 A13 1.95752 -0.00155 0.00000 -0.01865 -0.01845 1.93907 A14 1.90087 -0.00041 0.00000 -0.00320 -0.00347 1.89740 A15 1.87933 0.00361 0.00000 0.03500 0.03495 1.91428 A16 1.85465 0.00048 0.00000 -0.00109 -0.00120 1.85344 A17 1.94506 -0.00076 0.00000 -0.00199 -0.00209 1.94298 A18 1.92647 -0.00152 0.00000 -0.01135 -0.01120 1.91528 A19 1.92724 0.00067 0.00000 0.00894 0.00895 1.93618 A20 1.90956 -0.00024 0.00000 -0.00191 -0.00175 1.90781 A21 1.92912 0.00005 0.00000 -0.00895 -0.00922 1.91990 A22 1.85930 -0.00008 0.00000 -0.00216 -0.00220 1.85710 A23 1.93317 -0.00052 0.00000 -0.00071 -0.00034 1.93283 A24 1.90394 0.00011 0.00000 0.00505 0.00485 1.90878 A25 1.91054 -0.00112 0.00000 -0.00219 -0.00188 1.90866 A26 1.90945 0.00017 0.00000 -0.00042 -0.00008 1.90937 A27 1.97270 0.00134 0.00000 0.00419 0.00309 1.97579 A28 1.84750 0.00045 0.00000 0.00475 0.00459 1.85208 A29 1.90639 0.00004 0.00000 0.00277 0.00304 1.90943 A30 1.91306 -0.00094 0.00000 -0.00906 -0.00865 1.90441 A31 1.99398 0.00046 0.00000 -0.00443 -0.00492 1.98906 A32 1.92823 0.00010 0.00000 -0.00122 -0.00107 1.92715 A33 1.88129 0.00001 0.00000 0.00237 0.00241 1.88370 A34 1.90228 0.00004 0.00000 0.01603 0.01614 1.91842 A35 1.91065 -0.00070 0.00000 -0.01295 -0.01277 1.89788 A36 1.84110 0.00004 0.00000 0.00006 0.00006 1.84117 A37 1.96040 0.00043 0.00000 0.00246 0.00251 1.96290 A38 1.94932 -0.00061 0.00000 -0.00291 -0.00288 1.94644 A39 1.83695 0.00049 0.00000 0.00163 0.00152 1.83848 A40 1.86219 0.00004 0.00000 -0.00165 -0.00166 1.86053 A41 1.91918 -0.00021 0.00000 -0.00234 -0.00234 1.91684 A42 1.93717 -0.00015 0.00000 0.00289 0.00296 1.94012 A43 1.90308 -0.00065 0.00000 -0.00156 -0.00149 1.90160 A44 1.89290 0.00013 0.00000 -0.00465 -0.00460 1.88830 A45 2.00604 0.00074 0.00000 0.01227 0.01204 2.01808 A46 1.86280 0.00011 0.00000 -0.00118 -0.00122 1.86158 A47 1.89351 0.00025 0.00000 0.00067 0.00071 1.89422 A48 1.90037 -0.00062 0.00000 -0.00644 -0.00636 1.89401 A49 1.88713 -0.00026 0.00000 0.00285 0.00297 1.89010 A50 1.90196 -0.00011 0.00000 -0.00780 -0.00764 1.89431 A51 2.01659 0.00068 0.00000 0.00951 0.00906 2.02565 A52 1.86329 0.00016 0.00000 0.00130 0.00124 1.86453 A53 1.88309 0.00011 0.00000 -0.00219 -0.00214 1.88095 A54 1.90578 -0.00060 0.00000 -0.00401 -0.00381 1.90197 A55 1.84859 -0.00059 0.00000 -0.00313 -0.00364 1.84495 A56 1.98240 0.00057 0.00000 -0.00347 -0.00336 1.97904 A57 1.93620 0.00009 0.00000 0.00776 0.00791 1.94411 A58 1.90498 0.00017 0.00000 -0.00555 -0.00548 1.89950 A59 1.93616 -0.00012 0.00000 0.00352 0.00371 1.93987 A60 1.85665 -0.00012 0.00000 0.00085 0.00079 1.85744 D1 0.38314 0.00002 0.00000 0.01645 0.01666 0.39981 D2 -3.11891 -0.00063 0.00000 0.01981 0.02000 -3.09891 D3 -2.61465 0.00042 0.00000 0.00469 0.00450 -2.61015 D4 0.16648 -0.00024 0.00000 0.00806 0.00784 0.17432 D5 0.73754 -0.00138 0.00000 -0.04759 -0.04701 0.69053 D6 -2.63343 -0.00049 0.00000 0.00480 0.00484 -2.62859 D7 -2.53962 -0.00099 0.00000 -0.02867 -0.02863 -2.56825 D8 0.37260 -0.00010 0.00000 0.02372 0.02323 0.39582 D9 -0.76995 0.00010 0.00000 -0.01628 -0.01637 -0.78632 D10 1.27789 -0.00049 0.00000 -0.03077 -0.03075 1.24714 D11 -2.91606 -0.00045 0.00000 -0.02600 -0.02580 -2.94185 D12 2.53457 -0.00036 0.00000 -0.03547 -0.03522 2.49934 D13 -1.70078 -0.00094 0.00000 -0.04996 -0.04960 -1.75038 D14 0.38846 -0.00091 0.00000 -0.04518 -0.04465 0.34382 D15 -2.29999 -0.00075 0.00000 0.00040 0.00035 -2.29964 D16 1.47532 -0.00104 0.00000 -0.01335 -0.01330 1.46202 D17 1.12327 0.00011 0.00000 -0.00488 -0.00489 1.11838 D18 -1.38461 -0.00017 0.00000 -0.01864 -0.01854 -1.40315 D19 2.11728 -0.00008 0.00000 -0.00419 -0.00418 2.11310 D20 0.02575 0.00000 0.00000 -0.00175 -0.00175 0.02400 D21 -2.07792 0.00021 0.00000 -0.00465 -0.00468 -2.08261 D22 -1.40438 -0.00005 0.00000 0.00134 0.00130 -1.40307 D23 2.78728 0.00003 0.00000 0.00378 0.00373 2.79101 D24 0.68361 0.00024 0.00000 0.00088 0.00080 0.68441 D25 -0.47382 -0.00006 0.00000 0.03363 0.03323 -0.44059 D26 -2.62605 -0.00053 0.00000 0.01663 0.01635 -2.60970 D27 1.65378 -0.00064 0.00000 0.01587 0.01549 1.66928 D28 2.45829 0.00041 0.00000 0.07695 0.07714 2.53543 D29 0.30605 -0.00007 0.00000 0.05996 0.06026 0.36632 D30 -1.69730 -0.00018 0.00000 0.05920 0.05940 -1.63789 D31 0.74145 0.00024 0.00000 0.04360 0.04348 0.78493 D32 -1.34907 0.00009 0.00000 0.05455 0.05454 -1.29453 D33 2.84383 -0.00021 0.00000 0.05025 0.05013 2.89396 D34 -1.79364 0.00002 0.00000 0.03410 0.03406 -1.75958 D35 2.39903 -0.00013 0.00000 0.04505 0.04512 2.44415 D36 0.30874 -0.00043 0.00000 0.04075 0.04071 0.34945 D37 3.12072 0.00033 0.00000 0.01679 0.01713 3.13785 D38 1.07970 0.00018 0.00000 0.01533 0.01563 1.09532 D39 -1.01723 0.00016 0.00000 0.01590 0.01647 -1.00075 D40 0.96700 0.00029 0.00000 0.01757 0.01762 0.98462 D41 -1.07403 0.00014 0.00000 0.01611 0.01611 -1.05791 D42 3.11224 0.00013 0.00000 0.01668 0.01696 3.12920 D43 -1.08956 0.00114 0.00000 0.02744 0.02748 -1.06208 D44 -3.13058 0.00099 0.00000 0.02598 0.02597 -3.10461 D45 1.05568 0.00097 0.00000 0.02654 0.02682 1.08250 D46 3.05785 -0.00036 0.00000 0.03725 0.03713 3.09498 D47 -1.20818 -0.00035 0.00000 0.04149 0.04154 -1.16664 D48 0.92872 -0.00051 0.00000 0.03242 0.03248 0.96120 D49 -1.08356 0.00017 0.00000 0.04196 0.04190 -1.04166 D50 0.93360 0.00018 0.00000 0.04619 0.04631 0.97990 D51 3.07050 0.00002 0.00000 0.03712 0.03725 3.10774 D52 0.95755 -0.00016 0.00000 0.04195 0.04194 0.99949 D53 2.97471 -0.00015 0.00000 0.04619 0.04635 3.02105 D54 -1.17158 -0.00031 0.00000 0.03712 0.03728 -1.13429 D55 -0.17817 -0.00104 0.00000 -0.06962 -0.06963 -0.24781 D56 1.98801 -0.00054 0.00000 -0.06195 -0.06202 1.92599 D57 -2.28959 -0.00085 0.00000 -0.06011 -0.06016 -2.34975 D58 -2.30963 -0.00054 0.00000 -0.07166 -0.07154 -2.38116 D59 -0.14344 -0.00004 0.00000 -0.06399 -0.06392 -0.20737 D60 1.86215 -0.00035 0.00000 -0.06215 -0.06207 1.80008 D61 1.95671 -0.00058 0.00000 -0.07387 -0.07391 1.88280 D62 -2.16029 -0.00008 0.00000 -0.06620 -0.06629 -2.22659 D63 -0.15470 -0.00039 0.00000 -0.06435 -0.06444 -0.21914 D64 2.50660 -0.00034 0.00000 -0.00651 -0.00652 2.50009 D65 -1.75442 -0.00049 0.00000 -0.01128 -0.01125 -1.76566 D66 0.37668 -0.00068 0.00000 -0.01476 -0.01479 0.36189 D67 -1.66144 0.00035 0.00000 -0.00387 -0.00389 -1.66533 D68 0.36073 0.00019 0.00000 -0.00864 -0.00863 0.35210 D69 2.49182 0.00000 0.00000 -0.01212 -0.01217 2.47965 D70 0.39495 0.00018 0.00000 -0.00560 -0.00560 0.38935 D71 2.41712 0.00002 0.00000 -0.01037 -0.01033 2.40678 D72 -1.73497 -0.00017 0.00000 -0.01385 -0.01388 -1.74885 D73 1.21606 -0.00029 0.00000 0.04615 0.04620 1.26226 D74 -3.04810 -0.00030 0.00000 0.04511 0.04522 -3.00289 D75 -0.89542 -0.00068 0.00000 0.04048 0.04060 -0.85483 D76 -0.91903 -0.00014 0.00000 0.03920 0.03919 -0.87984 D77 1.09999 -0.00015 0.00000 0.03816 0.03820 1.13819 D78 -3.03051 -0.00053 0.00000 0.03353 0.03358 -2.99693 D79 -2.94007 -0.00007 0.00000 0.04369 0.04365 -2.89642 D80 -0.92105 -0.00008 0.00000 0.04265 0.04266 -0.87839 D81 1.23163 -0.00046 0.00000 0.03802 0.03804 1.26967 D82 0.29198 -0.00036 0.00000 -0.05621 -0.05623 0.23575 D83 2.43250 0.00007 0.00000 -0.06535 -0.06541 2.36709 D84 -1.81043 -0.00004 0.00000 -0.06562 -0.06561 -1.87604 D85 -1.82169 -0.00055 0.00000 -0.06458 -0.06452 -1.88621 D86 0.31883 -0.00012 0.00000 -0.07371 -0.07371 0.24513 D87 2.35909 -0.00023 0.00000 -0.07399 -0.07391 2.28519 D88 2.44265 -0.00048 0.00000 -0.06282 -0.06284 2.37981 D89 -1.70002 -0.00006 0.00000 -0.07196 -0.07202 -1.77204 D90 0.34024 -0.00017 0.00000 -0.07223 -0.07222 0.26802 Item Value Threshold Converged? Maximum Force 0.011062 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.135458 0.001800 NO RMS Displacement 0.038073 0.001200 NO Predicted change in Energy=-1.085928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603272 0.287235 0.375235 2 6 0 0.709399 0.396728 0.813022 3 6 0 -1.168783 -0.899953 0.884856 4 1 0 -0.979155 -1.254855 1.892594 5 6 0 1.176827 -0.923065 1.143522 6 1 0 1.682674 -1.115992 2.078673 7 6 0 -1.357590 1.123049 -0.613214 8 1 0 -1.183561 2.199552 -0.438386 9 1 0 -0.969279 0.907741 -1.632054 10 6 0 -2.855166 0.780377 -0.545077 11 1 0 -3.431480 1.387721 -1.263058 12 1 0 -3.243714 1.033530 0.461901 13 6 0 -3.063588 -0.716694 -0.809300 14 1 0 -4.137570 -0.960289 -0.710375 15 1 0 -2.791834 -0.946265 -1.856869 16 6 0 -2.243658 -1.620839 0.135277 17 1 0 -2.920551 -2.144136 0.838347 18 1 0 -1.762957 -2.422187 -0.465781 19 6 0 1.779639 1.409747 0.659567 20 1 0 2.133405 1.801031 1.631100 21 1 0 1.432504 2.280552 0.076329 22 6 0 2.947345 0.670204 -0.071203 23 1 0 3.431614 1.370853 -0.773628 24 1 0 3.709797 0.399356 0.682593 25 6 0 2.547385 -0.610539 -0.849608 26 1 0 1.989432 -0.306574 -1.754925 27 1 0 3.467249 -1.112839 -1.194863 28 6 0 1.665169 -1.643671 -0.068446 29 1 0 0.851923 -1.989900 -0.729866 30 1 0 2.248384 -2.539378 0.203843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388074 0.000000 3 C 1.410295 2.283442 0.000000 4 H 2.195839 2.597001 1.085103 0.000000 5 C 2.285573 1.438601 2.359943 2.306393 0.000000 6 H 3.177467 2.199423 3.098819 2.671936 1.080559 7 C 1.498203 2.614218 2.524361 3.475157 3.700807 8 H 2.157700 2.898188 3.370181 4.172311 4.221919 9 H 2.132650 3.009566 3.105221 4.135222 3.957454 10 C 2.482175 3.833763 2.777068 3.688337 4.691487 11 H 3.448744 4.736988 3.868693 4.791163 5.689275 12 H 2.745250 4.019440 2.867504 3.523040 4.882013 13 C 2.909322 4.255240 2.548340 3.454665 4.673031 14 H 3.902067 5.258834 3.370771 4.103389 5.628599 15 H 3.360597 4.603322 3.186455 4.176063 4.975254 16 C 2.527685 3.640117 1.495627 2.195695 3.633615 17 H 3.390549 4.430933 2.149150 2.381444 4.286333 18 H 3.064824 3.961585 2.120014 2.745713 3.671451 19 C 2.649366 1.481611 3.752155 4.028821 2.457562 20 H 3.370189 2.160814 4.330894 4.369765 2.928050 21 H 2.864793 2.148113 4.187603 4.649088 3.386360 22 C 3.599007 2.421786 4.507988 4.793720 2.673724 23 H 4.332946 3.298005 5.391733 5.784286 3.744542 24 H 4.325460 3.003233 5.052689 5.117303 2.894338 25 C 3.497553 2.675279 4.111208 4.513457 2.438990 26 H 3.407683 2.954229 4.158710 4.797513 3.072684 27 H 4.581981 3.730433 5.085602 5.415077 3.278734 28 C 3.011823 2.419444 3.081102 3.315012 1.492186 29 H 2.919620 2.845488 2.806878 3.281833 2.180202 30 H 4.018837 3.370503 3.850782 3.862497 2.154924 6 7 8 9 10 6 H 0.000000 7 C 4.637108 0.000000 8 H 5.054080 1.104405 0.000000 9 H 4.989774 1.111385 1.771873 0.000000 10 C 5.574251 1.537791 2.195382 2.180438 0.000000 11 H 6.602296 2.189376 2.528299 2.535542 1.102951 12 H 5.612815 2.172867 2.532658 3.094111 1.108630 13 C 5.570173 2.516651 3.489494 2.775219 1.534430 14 H 6.455871 3.475345 4.334137 3.791714 2.168364 15 H 5.961419 2.808165 3.807203 2.609518 2.169355 16 C 4.409959 2.978972 4.006031 3.337846 2.569565 17 H 4.877004 3.901842 4.849207 4.384552 3.235879 18 H 4.478031 3.571380 4.657996 3.616426 3.384616 19 C 2.898728 3.397701 3.257276 3.613874 4.829978 20 H 2.985382 4.205194 3.929867 4.590511 5.537447 21 H 3.950757 3.098372 2.667449 3.251422 4.584843 22 C 3.067875 4.362489 4.420194 4.222869 5.822871 23 H 4.168790 4.798293 4.700954 4.507685 6.318584 24 H 2.890424 5.280271 5.333128 5.244978 6.689625 25 C 3.094840 4.279023 4.688888 3.909516 5.587033 26 H 3.930105 3.814430 4.252273 3.200567 5.110315 27 H 3.728371 5.349446 5.759707 4.894554 6.631698 28 C 2.211079 4.133834 4.798175 3.986840 5.151370 29 H 3.056427 3.819163 4.666868 3.539356 4.631532 30 H 2.420958 5.204229 5.886269 5.060286 6.134156 11 12 13 14 15 11 H 0.000000 12 H 1.770929 0.000000 13 C 2.183987 2.170640 0.000000 14 H 2.513398 2.479621 1.105695 0.000000 15 H 2.491836 3.082284 1.106325 1.767951 0.000000 16 C 3.523875 2.855253 1.543370 2.176776 2.173521 17 H 4.141372 3.216163 2.184672 2.298079 2.952228 18 H 4.234976 3.872365 2.172178 2.799242 2.274216 19 C 5.554524 5.041298 5.489642 6.519752 5.725522 20 H 6.286090 5.556032 6.269229 7.241030 6.631104 21 H 5.123421 4.854971 5.475643 6.492124 5.656379 22 C 6.528764 6.224581 6.212857 7.298155 6.224126 23 H 6.880544 6.797082 6.822520 7.920276 6.728577 24 H 7.467279 6.985857 7.024960 8.085181 7.108499 25 C 6.317500 6.161156 5.612122 6.695545 5.443761 26 H 5.700777 5.839178 5.157074 6.249686 4.824945 27 H 7.338250 7.238010 6.554191 7.621763 6.296198 28 C 6.049154 5.616565 4.875377 5.877998 4.852804 29 H 5.480890 5.228353 4.118081 5.094656 3.954273 30 H 7.059374 6.557087 5.706635 6.641514 5.673476 16 17 18 19 20 16 C 0.000000 17 H 1.107399 0.000000 18 H 1.111081 1.765811 0.000000 19 C 5.064213 5.895238 5.338550 0.000000 20 H 5.753726 6.460284 6.116708 1.105500 0.000000 21 H 5.360829 6.253609 5.711445 1.104070 1.771586 22 C 5.677853 6.571149 5.648497 1.563485 2.199797 23 H 6.479586 7.436640 6.439371 2.187369 2.766427 24 H 6.310655 7.103178 6.263458 2.178745 2.312871 25 C 4.994476 5.924477 4.691315 2.636020 3.484389 26 H 4.818630 5.848899 4.496457 2.969772 3.990977 27 H 5.885728 6.782441 5.440681 3.556737 4.272686 28 C 3.914198 4.701230 3.537797 3.141094 3.869584 29 H 3.235320 4.088354 2.663496 3.787978 4.646237 30 H 4.585504 5.222710 4.068536 4.002873 4.570496 21 22 23 24 25 21 H 0.000000 22 C 2.215791 0.000000 23 H 2.355084 1.104005 0.000000 24 H 3.015380 1.105848 1.772504 0.000000 25 C 3.233996 1.551188 2.171071 2.172264 0.000000 26 H 3.218211 2.169473 2.420041 3.065858 1.106031 27 H 4.155866 2.170749 2.519412 2.422891 1.103474 28 C 3.933780 2.645374 3.564403 2.986390 1.567125 29 H 4.384493 3.449751 4.236907 3.983846 2.188964 30 H 4.890158 3.296303 4.200642 3.316789 2.218012 26 27 28 29 30 26 H 0.000000 27 H 1.774169 0.000000 28 C 2.176508 2.190455 0.000000 29 H 2.275578 2.797389 1.103956 0.000000 30 H 2.981483 2.340305 1.102983 1.767439 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 -0.505086 0.430902 0.435597 2 6 0 0.845525 0.418783 0.755679 3 6 0 -1.098673 -0.773669 0.866405 4 1 0 -0.843822 -1.249742 1.807603 5 6 0 1.254227 -0.953315 0.896687 6 1 0 1.827416 -1.277695 1.753332 7 6 0 -1.288474 1.412631 -0.381179 8 1 0 -1.030522 2.451484 -0.109230 9 1 0 -1.006656 1.292807 -1.449541 10 6 0 -2.793110 1.146403 -0.207986 11 1 0 -3.390353 1.861278 -0.798540 12 1 0 -3.073771 1.305124 0.852720 13 6 0 -3.120313 -0.297756 -0.610252 14 1 0 -4.194783 -0.492194 -0.436273 15 1 0 -2.957814 -0.422153 -1.697484 16 6 0 -2.280004 -1.345900 0.149529 17 1 0 -2.924314 -1.907564 0.853611 18 1 0 -1.907170 -2.099293 -0.577034 19 6 0 1.961109 1.382943 0.610636 20 1 0 2.424065 1.642344 1.580438 21 1 0 1.620606 2.331549 0.159886 22 6 0 3.009308 0.668141 -0.303050 23 1 0 3.473659 1.416164 -0.969134 24 1 0 3.816461 0.272954 0.341334 25 6 0 2.460135 -0.492988 -1.172747 26 1 0 1.844964 -0.058975 -1.982995 27 1 0 3.311450 -1.002415 -1.655864 28 6 0 1.585750 -1.558119 -0.426537 29 1 0 0.696463 -1.782808 -1.040868 30 1 0 2.131758 -2.509198 -0.308660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8350480 0.6309252 0.5570036 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 414.0285802373 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003136 0.000378 0.000098 Ang= 0.36 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) = 0.927733848046E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0021 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 -0.013945705 -0.009122060 -0.001534435 2 6 0.006469769 -0.006108179 0.004619460 3 6 0.004253343 0.007865164 -0.003089601 4 1 0.000814828 -0.000456519 -0.000658036 5 6 0.000376481 0.007373385 0.000161684 6 1 0.000232108 0.000200690 -0.000542984 7 6 0.002941206 -0.000657675 0.000593601 8 1 -0.000451470 0.000110645 0.000870547 9 1 0.000107250 0.001185701 0.000147843 10 6 0.001756842 0.000008754 0.001736387 11 1 0.000494036 -0.000233463 -0.000641660 12 1 -0.000338629 0.000660560 -0.000375917 13 6 -0.001576913 -0.000847873 -0.000550164 14 1 -0.000112563 -0.000316525 -0.000207554 15 1 -0.000105933 0.000269138 -0.000373543 16 6 0.000139741 0.001351925 0.000538626 17 1 -0.000281102 0.000574044 0.000147116 18 1 0.000264146 -0.001134457 0.000219377 19 6 -0.000268644 -0.000569464 -0.000416662 20 1 0.000049166 0.000246276 -0.000067478 21 1 0.000026347 -0.000245628 -0.000188508 22 6 0.000387450 0.000292783 -0.000096652 23 1 0.000106461 0.000022931 0.000116408 24 1 -0.000088680 -0.000091005 0.000074443 25 6 -0.000074050 0.000275908 -0.000070815 26 1 -0.000002971 0.000022826 0.000096303 27 1 -0.000082601 -0.000033660 -0.000015839 28 6 -0.001068470 -0.000311125 -0.000259419 29 1 -0.000415619 -0.000639944 -0.000200985 30 1 0.000394176 0.000306848 -0.000031540 ------------------------------------------------------------------- Cartesian Forces: Max 0.013945705 RMS 0.002487314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009331030 RMS 0.001229425 Search for a saddle point. Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02966 -0.00197 0.00249 0.00406 0.00783 Eigenvalues --- 0.01107 0.01378 0.01725 0.01992 0.02394 Eigenvalues --- 0.02825 0.03007 0.03062 0.03090 0.03161 Eigenvalues --- 0.03176 0.03304 0.03373 0.03452 0.03531 Eigenvalues --- 0.03641 0.04198 0.04293 0.04488 0.04652 Eigenvalues --- 0.05515 0.06045 0.06591 0.06693 0.06844 Eigenvalues --- 0.06868 0.07091 0.07337 0.07349 0.07426 Eigenvalues --- 0.07624 0.07642 0.07881 0.08635 0.09279 Eigenvalues --- 0.09546 0.09628 0.09796 0.10305 0.12597 Eigenvalues --- 0.13155 0.14568 0.15255 0.15863 0.16914 Eigenvalues --- 0.17587 0.23553 0.24225 0.24594 0.24683 Eigenvalues --- 0.25046 0.25284 0.25385 0.25404 0.25415 Eigenvalues --- 0.25447 0.25453 0.25477 0.25650 0.26325 Eigenvalues --- 0.26379 0.27155 0.27449 0.27525 0.30771 Eigenvalues --- 0.31609 0.32093 0.32963 0.34482 0.34808 Eigenvalues --- 0.35244 0.35370 0.40088 0.41238 0.41787 Eigenvalues --- 0.49234 0.50061 0.68112 1.41724 Eigenvectors required to have negative eigenvalues: D5 D11 D7 D10 D9 1 0.33002 -0.24873 0.24182 -0.23101 -0.22813 D6 D16 D18 D32 D2 1 0.20343 0.18748 0.18710 -0.18003 -0.16118 RFO step: Lambda0=4.772787021D-04 Lambda=-2.69669674D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08183421 RMS(Int)= 0.00335567 Iteration 2 RMS(Cart)= 0.00478885 RMS(Int)= 0.00064037 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00064035 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62308 0.00677 0.00000 -0.00781 -0.00781 2.61527 R2 2.66507 -0.00933 0.00000 -0.02294 -0.02245 2.64262 R3 2.83119 -0.00263 0.00000 -0.02021 -0.01958 2.81161 R4 2.71856 -0.00599 0.00000 -0.00381 -0.00385 2.71472 R5 2.79984 0.00004 0.00000 -0.00103 -0.00095 2.79889 R6 2.05055 -0.00032 0.00000 0.00448 0.00448 2.05503 R7 2.82633 0.00041 0.00000 -0.00245 -0.00274 2.82359 R8 2.04196 -0.00040 0.00000 0.00261 0.00261 2.04457 R9 2.81982 0.00044 0.00000 -0.00341 -0.00339 2.81643 R10 2.08702 0.00017 0.00000 0.00430 0.00430 2.09133 R11 2.10021 -0.00033 0.00000 -0.00244 -0.00244 2.09778 R12 2.90600 -0.00108 0.00000 0.00108 0.00100 2.90700 R13 2.08427 0.00003 0.00000 0.00294 0.00294 2.08721 R14 2.09501 -0.00007 0.00000 -0.00236 -0.00236 2.09264 R15 2.89965 0.00045 0.00000 0.01078 0.01075 2.91040 R16 2.08946 0.00016 0.00000 -0.00014 -0.00014 2.08932 R17 2.09065 0.00027 0.00000 0.00097 0.00097 2.09162 R18 2.91655 0.00055 0.00000 0.00812 0.00747 2.92401 R19 2.09268 -0.00001 0.00000 0.00229 0.00229 2.09497 R20 2.09964 0.00081 0.00000 0.00083 0.00083 2.10047 R21 2.08909 0.00004 0.00000 0.00031 0.00031 2.08941 R22 2.08639 -0.00010 0.00000 0.00253 0.00253 2.08892 R23 2.95456 -0.00054 0.00000 -0.00502 -0.00498 2.94958 R24 2.08627 -0.00001 0.00000 0.00135 0.00135 2.08761 R25 2.08975 0.00001 0.00000 0.00086 0.00086 2.09061 R26 2.93132 -0.00025 0.00000 -0.00243 -0.00249 2.92883 R27 2.09010 -0.00007 0.00000 -0.00218 -0.00218 2.08792 R28 2.08526 -0.00005 0.00000 0.00250 0.00250 2.08777 R29 2.96144 -0.00024 0.00000 -0.00098 -0.00103 2.96041 R30 2.08617 0.00063 0.00000 0.00168 0.00168 2.08785 R31 2.08433 -0.00005 0.00000 0.00047 0.00047 2.08480 A1 1.90884 0.00227 0.00000 -0.01450 -0.01370 1.89513 A2 2.26556 -0.00492 0.00000 -0.03591 -0.03520 2.23037 A3 2.10150 0.00269 0.00000 0.05419 0.05224 2.15374 A4 1.88321 0.00397 0.00000 -0.02113 -0.02098 1.86223 A5 2.35234 -0.00362 0.00000 0.00508 0.00514 2.35748 A6 2.00023 -0.00048 0.00000 0.00990 0.00949 2.00972 A7 2.14224 -0.00020 0.00000 0.01031 0.01094 2.15317 A8 2.10926 0.00006 0.00000 -0.00816 -0.01028 2.09898 A9 2.01905 0.00013 0.00000 -0.00714 -0.00626 2.01279 A10 2.11148 -0.00024 0.00000 -0.01176 -0.01175 2.09973 A11 1.94204 0.00059 0.00000 0.00851 0.00802 1.95007 A12 2.05272 0.00007 0.00000 -0.01227 -0.01225 2.04047 A13 1.93907 0.00030 0.00000 0.00460 0.00491 1.94398 A14 1.89740 0.00052 0.00000 0.00781 0.00920 1.90659 A15 1.91428 -0.00107 0.00000 -0.00723 -0.01001 1.90427 A16 1.85344 -0.00021 0.00000 -0.00725 -0.00762 1.84582 A17 1.94298 -0.00015 0.00000 -0.00677 -0.00561 1.93737 A18 1.91528 0.00067 0.00000 0.00950 0.00990 1.92518 A19 1.93618 -0.00013 0.00000 -0.01957 -0.01793 1.91825 A20 1.90781 -0.00027 0.00000 0.00909 0.00884 1.91665 A21 1.91990 0.00034 0.00000 0.01987 0.01753 1.93744 A22 1.85710 0.00006 0.00000 0.00141 0.00106 1.85816 A23 1.93283 -0.00009 0.00000 -0.00648 -0.00624 1.92660 A24 1.90878 0.00008 0.00000 -0.00475 -0.00372 1.90506 A25 1.90866 0.00064 0.00000 0.00593 0.00633 1.91499 A26 1.90937 0.00051 0.00000 0.00021 0.00082 1.91019 A27 1.97579 -0.00200 0.00000 -0.01467 -0.01633 1.95947 A28 1.85208 -0.00041 0.00000 -0.00131 -0.00158 1.85050 A29 1.90943 0.00087 0.00000 -0.00191 -0.00059 1.90885 A30 1.90441 0.00048 0.00000 0.01260 0.01227 1.91668 A31 1.98906 0.00019 0.00000 0.00383 0.00052 1.98958 A32 1.92715 0.00003 0.00000 -0.00653 -0.00549 1.92166 A33 1.88370 -0.00030 0.00000 0.00598 0.00689 1.89059 A34 1.91842 -0.00004 0.00000 -0.00901 -0.00757 1.91085 A35 1.89788 0.00013 0.00000 0.00785 0.00820 1.90607 A36 1.84117 -0.00003 0.00000 -0.00194 -0.00232 1.83885 A37 1.96290 -0.00019 0.00000 0.00027 0.00040 1.96330 A38 1.94644 0.00001 0.00000 -0.00735 -0.00724 1.93920 A39 1.83848 0.00045 0.00000 0.01656 0.01609 1.85457 A40 1.86053 0.00009 0.00000 -0.00240 -0.00248 1.85805 A41 1.91684 0.00005 0.00000 0.00032 0.00034 1.91718 A42 1.94012 -0.00042 0.00000 -0.00759 -0.00739 1.93274 A43 1.90160 0.00040 0.00000 -0.00392 -0.00374 1.89785 A44 1.88830 -0.00008 0.00000 0.00060 0.00075 1.88905 A45 2.01808 -0.00059 0.00000 0.01070 0.01013 2.02821 A46 1.86158 -0.00009 0.00000 -0.00340 -0.00349 1.85809 A47 1.89422 0.00006 0.00000 -0.00208 -0.00185 1.89237 A48 1.89401 0.00033 0.00000 -0.00293 -0.00284 1.89116 A49 1.89010 0.00049 0.00000 0.00761 0.00767 1.89777 A50 1.89431 -0.00012 0.00000 -0.01083 -0.01055 1.88376 A51 2.02565 -0.00057 0.00000 0.00829 0.00757 2.03321 A52 1.86453 -0.00007 0.00000 -0.00011 -0.00016 1.86436 A53 1.88095 -0.00004 0.00000 0.00418 0.00427 1.88522 A54 1.90197 0.00034 0.00000 -0.00942 -0.00921 1.89276 A55 1.84495 -0.00030 0.00000 0.00853 0.00791 1.85286 A56 1.97904 -0.00027 0.00000 -0.00817 -0.00793 1.97111 A57 1.94411 0.00052 0.00000 0.00557 0.00570 1.94981 A58 1.89950 0.00069 0.00000 0.00306 0.00315 1.90265 A59 1.93987 -0.00058 0.00000 -0.00647 -0.00622 1.93365 A60 1.85744 -0.00006 0.00000 -0.00280 -0.00288 1.85457 D1 0.39981 -0.00026 0.00000 -0.02283 -0.02319 0.37661 D2 -3.09891 -0.00039 0.00000 -0.04474 -0.04514 3.13913 D3 -2.61015 -0.00086 0.00000 -0.06143 -0.06103 -2.67118 D4 0.17432 -0.00099 0.00000 -0.08334 -0.08298 0.09134 D5 0.69053 -0.00011 0.00000 0.03674 0.03660 0.72712 D6 -2.62859 -0.00016 0.00000 0.00125 0.00037 -2.62822 D7 -2.56825 -0.00024 0.00000 0.06379 0.06500 -2.50325 D8 0.39582 -0.00029 0.00000 0.02830 0.02877 0.42459 D9 -0.78632 -0.00025 0.00000 -0.10064 -0.10100 -0.88732 D10 1.24714 -0.00002 0.00000 -0.10213 -0.10189 1.14526 D11 -2.94185 0.00048 0.00000 -0.09012 -0.09025 -3.03210 D12 2.49934 -0.00080 0.00000 -0.13758 -0.13853 2.36082 D13 -1.75038 -0.00057 0.00000 -0.13906 -0.13941 -1.88979 D14 0.34382 -0.00007 0.00000 -0.12706 -0.12778 0.21604 D15 -2.29964 -0.00109 0.00000 -0.00800 -0.00797 -2.30761 D16 1.46202 -0.00179 0.00000 0.01976 0.01996 1.48198 D17 1.11838 -0.00004 0.00000 0.00852 0.00847 1.12685 D18 -1.40315 -0.00073 0.00000 0.03627 0.03640 -1.36674 D19 2.11310 -0.00022 0.00000 -0.02810 -0.02800 2.08510 D20 0.02400 -0.00020 0.00000 -0.02006 -0.02006 0.00394 D21 -2.08261 0.00002 0.00000 -0.01711 -0.01706 -2.09966 D22 -1.40307 0.00023 0.00000 -0.05566 -0.05576 -1.45883 D23 2.79101 0.00025 0.00000 -0.04762 -0.04782 2.74319 D24 0.68441 0.00047 0.00000 -0.04467 -0.04482 0.63959 D25 -0.44059 0.00064 0.00000 0.11767 0.11874 -0.32185 D26 -2.60970 0.00053 0.00000 0.13192 0.13267 -2.47703 D27 1.66928 0.00072 0.00000 0.13434 0.13450 1.80377 D28 2.53543 0.00056 0.00000 0.08629 0.08704 2.62247 D29 0.36632 0.00045 0.00000 0.10055 0.10097 0.46729 D30 -1.63789 0.00064 0.00000 0.10296 0.10280 -1.53509 D31 0.78493 0.00079 0.00000 0.03229 0.03202 0.81695 D32 -1.29453 0.00030 0.00000 0.02758 0.02751 -1.26702 D33 2.89396 0.00019 0.00000 0.03290 0.03269 2.92665 D34 -1.75958 0.00026 0.00000 0.05915 0.05906 -1.70052 D35 2.44415 -0.00024 0.00000 0.05444 0.05454 2.49869 D36 0.34945 -0.00035 0.00000 0.05976 0.05973 0.40918 D37 3.13785 -0.00008 0.00000 0.09611 0.09566 -3.04967 D38 1.09532 0.00009 0.00000 0.10038 0.09961 1.19493 D39 -1.00075 -0.00005 0.00000 0.08830 0.08747 -0.91328 D40 0.98462 0.00040 0.00000 0.09998 0.10016 1.08478 D41 -1.05791 0.00056 0.00000 0.10425 0.10412 -0.95379 D42 3.12920 0.00042 0.00000 0.09217 0.09198 -3.06201 D43 -1.06208 0.00032 0.00000 0.10708 0.10681 -0.95527 D44 -3.10461 0.00049 0.00000 0.11134 0.11077 -2.99384 D45 1.08250 0.00035 0.00000 0.09927 0.09863 1.18113 D46 3.09498 -0.00034 0.00000 0.04641 0.04546 3.14044 D47 -1.16664 -0.00018 0.00000 0.04828 0.04760 -1.11905 D48 0.96120 -0.00055 0.00000 0.05461 0.05280 1.01399 D49 -1.04166 -0.00033 0.00000 0.03088 0.03046 -1.01120 D50 0.97990 -0.00017 0.00000 0.03275 0.03259 1.01250 D51 3.10774 -0.00054 0.00000 0.03908 0.03780 -3.13765 D52 0.99949 -0.00026 0.00000 0.02593 0.02590 1.02539 D53 3.02105 -0.00010 0.00000 0.02780 0.02803 3.04909 D54 -1.13429 -0.00047 0.00000 0.03413 0.03324 -1.10105 D55 -0.24781 -0.00015 0.00000 -0.13496 -0.13486 -0.38267 D56 1.92599 -0.00001 0.00000 -0.14786 -0.14762 1.77836 D57 -2.34975 0.00001 0.00000 -0.15069 -0.14997 -2.49972 D58 -2.38116 -0.00023 0.00000 -0.13112 -0.13145 -2.51261 D59 -0.20737 -0.00009 0.00000 -0.14402 -0.14422 -0.35158 D60 1.80008 -0.00007 0.00000 -0.14685 -0.14656 1.65352 D61 1.88280 -0.00050 0.00000 -0.13552 -0.13612 1.74669 D62 -2.22659 -0.00035 0.00000 -0.14842 -0.14888 -2.37547 D63 -0.21914 -0.00034 0.00000 -0.15125 -0.15123 -0.37036 D64 2.50009 0.00015 0.00000 0.00675 0.00664 2.50672 D65 -1.76566 0.00022 0.00000 0.00098 0.00094 -1.76472 D66 0.36189 0.00019 0.00000 0.00495 0.00482 0.36671 D67 -1.66533 0.00021 0.00000 0.01700 0.01693 -1.64841 D68 0.35210 0.00028 0.00000 0.01123 0.01124 0.36334 D69 2.47965 0.00025 0.00000 0.01520 0.01511 2.49476 D70 0.38935 0.00009 0.00000 0.00960 0.00961 0.39895 D71 2.40678 0.00016 0.00000 0.00383 0.00391 2.41070 D72 -1.74885 0.00013 0.00000 0.00780 0.00779 -1.74106 D73 1.26226 0.00024 0.00000 0.07475 0.07475 1.33701 D74 -3.00289 0.00035 0.00000 0.07295 0.07301 -2.92988 D75 -0.85483 0.00030 0.00000 0.05773 0.05778 -0.79704 D76 -0.87984 0.00009 0.00000 0.07397 0.07397 -0.80587 D77 1.13819 0.00020 0.00000 0.07217 0.07223 1.21042 D78 -2.99693 0.00015 0.00000 0.05695 0.05700 -2.93993 D79 -2.89642 -0.00002 0.00000 0.08065 0.08056 -2.81586 D80 -0.87839 0.00010 0.00000 0.07885 0.07882 -0.79957 D81 1.26967 0.00004 0.00000 0.06363 0.06359 1.33327 D82 0.23575 0.00056 0.00000 -0.06545 -0.06559 0.17017 D83 2.36709 0.00044 0.00000 -0.06856 -0.06869 2.29840 D84 -1.87604 0.00045 0.00000 -0.07386 -0.07388 -1.94992 D85 -1.88621 0.00033 0.00000 -0.08421 -0.08424 -1.97044 D86 0.24513 0.00021 0.00000 -0.08732 -0.08734 0.15779 D87 2.28519 0.00022 0.00000 -0.09261 -0.09253 2.19265 D88 2.37981 0.00026 0.00000 -0.08142 -0.08152 2.29828 D89 -1.77204 0.00014 0.00000 -0.08453 -0.08463 -1.85667 D90 0.26802 0.00014 0.00000 -0.08982 -0.08982 0.17820 Item Value Threshold Converged? Maximum Force 0.009331 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.428040 0.001800 NO RMS Displacement 0.081895 0.001200 NO Predicted change in Energy=-1.703887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626074 0.294800 0.403356 2 6 0 0.692772 0.407290 0.807441 3 6 0 -1.146373 -0.901054 0.908125 4 1 0 -0.949339 -1.261152 1.915153 5 6 0 1.142791 -0.920232 1.121909 6 1 0 1.671566 -1.112898 2.045959 7 6 0 -1.378046 1.192216 -0.514712 8 1 0 -1.281044 2.252229 -0.211877 9 1 0 -0.937410 1.127656 -1.531562 10 6 0 -2.854124 0.760065 -0.544149 11 1 0 -3.405739 1.356404 -1.292501 12 1 0 -3.326522 0.970584 0.435039 13 6 0 -2.983300 -0.742865 -0.854767 14 1 0 -4.050782 -1.030364 -0.869570 15 1 0 -2.598781 -0.943036 -1.873182 16 6 0 -2.229585 -1.620835 0.172503 17 1 0 -2.954395 -2.054747 0.890405 18 1 0 -1.777685 -2.490656 -0.351592 19 6 0 1.768302 1.406356 0.610504 20 1 0 2.126029 1.836242 1.564300 21 1 0 1.415382 2.255528 -0.002912 22 6 0 2.936044 0.656314 -0.103688 23 1 0 3.414142 1.346115 -0.822017 24 1 0 3.704123 0.410604 0.653666 25 6 0 2.555982 -0.645707 -0.853618 26 1 0 2.065269 -0.376243 -1.806164 27 1 0 3.490941 -1.173661 -1.113802 28 6 0 1.619091 -1.643268 -0.091198 29 1 0 0.795671 -1.947843 -0.761939 30 1 0 2.161681 -2.567341 0.171099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383941 0.000000 3 C 1.398417 2.259282 0.000000 4 H 2.193403 2.589837 1.087474 0.000000 5 C 2.263074 1.436566 2.299205 2.263288 0.000000 6 H 3.155774 2.191560 3.046363 2.628352 1.081939 7 C 1.487839 2.579241 2.541636 3.479518 3.673634 8 H 2.153840 2.887691 3.348990 4.120453 4.209331 9 H 2.129434 2.940638 3.179843 4.193613 3.944869 10 C 2.465450 3.812049 2.790130 3.709675 4.644833 11 H 3.424832 4.701953 3.878609 4.813995 5.630415 12 H 2.783901 4.075623 2.912024 3.580835 4.901197 13 C 2.866380 4.195151 2.550904 3.475353 4.578573 14 H 3.886517 5.232639 3.407713 4.174553 5.563390 15 H 3.256752 4.454598 3.137980 4.144072 4.792750 16 C 2.508823 3.613392 1.494179 2.192083 3.572833 17 H 3.343451 4.401175 2.144823 2.387499 4.257658 18 H 3.107236 3.980528 2.124211 2.708499 3.628583 19 C 2.647925 1.481108 3.729350 4.025330 2.462887 20 H 3.361236 2.160779 4.316477 4.378909 2.959834 21 H 2.859555 2.143553 4.166124 4.651658 3.380086 22 C 3.616141 2.434017 4.485007 4.780021 2.683904 23 H 4.350879 3.307927 5.370425 5.773206 3.751561 24 H 4.338972 3.015277 5.031154 5.103022 2.924175 25 C 3.548242 2.709146 4.108086 4.509117 2.444417 26 H 3.546210 3.054276 4.237622 4.870229 3.117772 27 H 4.626874 3.744373 5.066279 5.375715 3.252143 28 C 3.006901 2.422892 3.032708 3.281507 1.490392 29 H 2.899780 2.831995 2.767023 3.268551 2.173789 30 H 4.002172 3.378026 3.776632 3.798197 2.157579 6 7 8 9 10 6 H 0.000000 7 C 4.601165 0.000000 8 H 5.013961 1.106683 0.000000 9 H 4.962408 1.110096 1.767574 0.000000 10 C 5.540624 1.538319 2.193523 2.187213 0.000000 11 H 6.559100 2.177947 2.546484 2.490407 1.104505 12 H 5.649499 2.178923 2.499019 3.098395 1.107379 13 C 5.497173 2.537127 3.504508 2.853518 1.540120 14 H 6.422802 3.494180 4.345046 3.845565 2.177962 15 H 5.798653 2.809793 3.834852 2.676682 2.175334 16 C 4.357386 3.018383 4.006008 3.482493 2.563654 17 H 4.860237 3.873241 4.750282 4.479045 3.160881 18 H 4.420837 3.708081 4.770863 3.897509 3.429720 19 C 2.901125 3.348354 3.269606 3.462224 4.808091 20 H 3.022575 4.124998 3.864712 4.412608 5.514131 21 H 3.950923 3.032460 2.704513 3.023987 4.556098 22 C 3.057776 4.366636 4.510264 4.155073 5.807824 23 H 4.160360 4.804497 4.820590 4.414429 6.301732 24 H 2.896692 5.272994 5.384481 5.180079 6.675889 25 C 3.067246 4.355387 4.851044 3.975954 5.598322 26 H 3.941638 3.998041 4.544054 3.369451 5.204258 27 H 3.646629 5.446404 5.943234 5.008081 6.657601 28 C 2.202608 4.147549 4.858008 4.035885 5.098119 29 H 3.057550 3.827028 4.717618 3.613113 4.549858 30 H 2.422957 5.209057 5.935258 5.114335 6.061478 11 12 13 14 15 11 H 0.000000 12 H 1.771872 0.000000 13 C 2.185634 2.171937 0.000000 14 H 2.508308 2.496066 1.105619 0.000000 15 H 2.505154 3.085358 1.106838 1.767249 0.000000 16 C 3.520444 2.826242 1.547320 2.179755 2.186445 17 H 4.074892 3.081957 2.183460 2.312777 2.999963 18 H 4.282025 3.872708 2.182078 2.750950 2.320465 19 C 5.513132 5.116436 5.417000 6.479965 5.546148 20 H 6.244359 5.635149 6.213608 7.231469 6.470278 21 H 5.070964 4.932397 5.391143 6.436391 5.462804 22 C 6.490117 6.293546 6.128658 7.228221 6.026883 23 H 6.836099 6.867151 6.729946 7.834220 6.519234 24 H 7.431840 7.056298 6.951797 8.033379 6.924154 25 C 6.304220 6.235133 5.540133 6.617971 5.263031 26 H 5.761757 5.992357 5.150496 6.221829 4.698841 27 H 7.348290 7.312626 6.493726 7.547037 6.141218 28 C 5.974117 5.618561 4.751395 5.755777 4.632087 29 H 5.371350 5.190612 3.967519 4.933706 3.710365 30 H 6.966640 6.535056 5.554452 6.483825 5.429498 16 17 18 19 20 16 C 0.000000 17 H 1.108609 0.000000 18 H 1.111521 1.765566 0.000000 19 C 5.033768 5.861864 5.355964 0.000000 20 H 5.732351 6.434644 6.134466 1.105666 0.000000 21 H 5.323790 6.202535 5.730926 1.105407 1.771150 22 C 5.652027 6.560133 5.673104 1.560851 2.197849 23 H 6.453178 7.420008 6.472803 2.182782 2.755715 24 H 6.290242 7.104215 6.283158 2.177335 2.313455 25 C 4.990535 5.949056 4.736721 2.641033 3.491598 26 H 4.889775 5.940193 4.621127 3.017637 4.032221 27 H 5.880388 6.807020 5.483964 3.549254 4.253790 28 C 3.857764 4.695704 3.510549 3.132867 3.886470 29 H 3.183126 4.099350 2.661802 3.752368 4.636868 30 H 4.492115 5.191763 3.974631 4.017224 4.618855 21 22 23 24 25 21 H 0.000000 22 C 2.209084 0.000000 23 H 2.343716 1.104717 0.000000 24 H 3.012171 1.106302 1.771133 0.000000 25 C 3.231383 1.549871 2.169054 2.169315 0.000000 26 H 3.255809 2.173211 2.398858 3.058715 1.104878 27 H 4.159490 2.162648 2.537776 2.383125 1.104799 28 C 3.905112 2.650018 3.562684 3.020029 1.566581 29 H 4.316074 3.434548 4.208344 4.003162 2.191496 30 H 4.883370 3.326724 4.227301 3.388238 2.213186 26 27 28 29 30 26 H 0.000000 27 H 1.774199 0.000000 28 C 2.178425 2.184050 0.000000 29 H 2.274250 2.826242 1.104844 0.000000 30 H 2.952926 2.315220 1.103230 1.766443 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 -0.527700 0.443838 0.453642 2 6 0 0.823464 0.444620 0.753058 3 6 0 -1.079941 -0.764889 0.889047 4 1 0 -0.826564 -1.230624 1.838515 5 6 0 1.213297 -0.929631 0.905326 6 1 0 1.800591 -1.239090 1.759674 7 6 0 -1.292615 1.465325 -0.311300 8 1 0 -1.105979 2.484312 0.078030 9 1 0 -0.938842 1.475125 -1.363470 10 6 0 -2.790457 1.119320 -0.254946 11 1 0 -3.361368 1.814275 -0.896061 12 1 0 -3.169708 1.259947 0.775919 13 6 0 -3.037349 -0.337348 -0.689837 14 1 0 -4.118495 -0.563325 -0.640354 15 1 0 -2.747992 -0.459107 -1.751222 16 6 0 -2.260832 -1.350131 0.185087 17 1 0 -2.952118 -1.810984 0.919084 18 1 0 -1.907035 -2.188755 -0.452890 19 6 0 1.940226 1.397757 0.557981 20 1 0 2.398539 1.713493 1.513364 21 1 0 1.593464 2.320122 0.057059 22 6 0 2.998620 0.657390 -0.318326 23 1 0 3.460382 1.386077 -1.008392 24 1 0 3.807478 0.298211 0.345484 25 6 0 2.479837 -0.543544 -1.149422 26 1 0 1.932944 -0.157091 -2.028237 27 1 0 3.356473 -1.094244 -1.535194 28 6 0 1.545918 -1.557279 -0.404900 29 1 0 0.654539 -1.750322 -1.028483 30 1 0 2.048884 -2.530594 -0.275292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8143167 0.6408269 0.5631088 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 414.6626711316 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007906 0.003255 -0.000638 Ang= 0.98 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) = 0.922475790455E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0021 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 -0.000701275 0.007970132 -0.000278814 2 6 0.008279668 -0.001682059 0.001056299 3 6 -0.001258321 -0.005401742 0.002986174 4 1 -0.000407297 0.000338625 -0.000374513 5 6 0.002096032 0.001522725 0.002065963 6 1 -0.000833557 -0.000732725 0.000385145 7 6 -0.003933748 -0.001232105 -0.002625357 8 1 -0.000290016 -0.000734084 0.001031223 9 1 -0.000419279 0.000479379 -0.000396570 10 6 -0.001354595 -0.000649044 -0.002265430 11 1 -0.000365448 -0.000642868 -0.000085617 12 1 0.000350611 0.000603310 -0.000038790 13 6 0.002103707 0.001119600 0.001913754 14 1 0.000368508 0.000215945 -0.000027881 15 1 0.000482564 0.000154054 0.000873195 16 6 -0.002619049 -0.000852240 -0.002416100 17 1 -0.000119431 0.000511351 0.000017526 18 1 -0.000303880 -0.000210274 -0.000093537 19 6 -0.000593630 0.000689952 -0.000071261 20 1 0.000049442 0.000023682 -0.000006854 21 1 -0.000067760 -0.000206264 0.000088789 22 6 0.000304295 0.000269715 0.000195217 23 1 0.000175245 -0.000066236 0.000104460 24 1 -0.000310942 -0.000059675 0.000276761 25 6 0.000339780 -0.000635862 0.000356835 26 1 -0.000393485 0.000338360 0.000268515 27 1 -0.000230428 0.000003362 -0.000738395 28 6 -0.000498116 -0.000992802 -0.001955784 29 1 -0.000044088 -0.000424096 -0.000513298 30 1 0.000194495 0.000281882 0.000268342 ------------------------------------------------------------------- Cartesian Forces: Max 0.008279668 RMS 0.001688533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008452893 RMS 0.001061430 Search for a saddle point. Step number 30 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03043 0.00029 0.00251 0.00407 0.00767 Eigenvalues --- 0.01106 0.01374 0.01728 0.02014 0.02390 Eigenvalues --- 0.02827 0.03007 0.03062 0.03090 0.03161 Eigenvalues --- 0.03176 0.03303 0.03374 0.03450 0.03531 Eigenvalues --- 0.03644 0.04203 0.04301 0.04489 0.04654 Eigenvalues --- 0.05512 0.06044 0.06589 0.06697 0.06846 Eigenvalues --- 0.06866 0.07094 0.07338 0.07352 0.07433 Eigenvalues --- 0.07627 0.07651 0.07867 0.08655 0.09266 Eigenvalues --- 0.09570 0.09627 0.09803 0.10334 0.12659 Eigenvalues --- 0.13146 0.14578 0.15249 0.15950 0.16952 Eigenvalues --- 0.17580 0.23556 0.24250 0.24628 0.24708 Eigenvalues --- 0.25052 0.25283 0.25385 0.25404 0.25416 Eigenvalues --- 0.25447 0.25453 0.25478 0.25648 0.26330 Eigenvalues --- 0.26385 0.27165 0.27453 0.27540 0.30770 Eigenvalues --- 0.31621 0.32150 0.32979 0.34613 0.34822 Eigenvalues --- 0.35328 0.35450 0.40149 0.41436 0.41829 Eigenvalues --- 0.49254 0.50129 0.68215 1.42258 Eigenvectors required to have negative eigenvalues: D5 D11 D7 D10 D9 1 0.33235 -0.25409 0.24270 -0.23705 -0.23451 D6 D16 D18 D32 D2 1 0.20427 0.18541 0.18532 -0.17397 -0.15894 RFO step: Lambda0=8.330680522D-05 Lambda=-1.15756752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04635098 RMS(Int)= 0.00114600 Iteration 2 RMS(Cart)= 0.00152499 RMS(Int)= 0.00023120 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00023119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61527 0.00845 0.00000 0.01120 0.01120 2.62647 R2 2.64262 0.00681 0.00000 0.02178 0.02186 2.66448 R3 2.81161 0.00384 0.00000 0.00963 0.00975 2.82136 R4 2.71472 0.00057 0.00000 -0.01221 -0.01214 2.70258 R5 2.79889 -0.00026 0.00000 0.00135 0.00140 2.80029 R6 2.05503 -0.00053 0.00000 -0.00045 -0.00045 2.05458 R7 2.82359 0.00208 0.00000 0.00324 0.00317 2.82675 R8 2.04457 0.00005 0.00000 -0.00099 -0.00099 2.04358 R9 2.81643 0.00193 0.00000 0.00445 0.00441 2.82084 R10 2.09133 -0.00045 0.00000 0.00069 0.00069 2.09202 R11 2.09778 0.00017 0.00000 0.00112 0.00112 2.09890 R12 2.90700 -0.00052 0.00000 -0.00393 -0.00392 2.90308 R13 2.08721 -0.00011 0.00000 0.00023 0.00023 2.08744 R14 2.09264 -0.00007 0.00000 0.00001 0.00001 2.09266 R15 2.91040 -0.00201 0.00000 -0.00987 -0.00986 2.90055 R16 2.08932 -0.00041 0.00000 0.00046 0.00046 2.08978 R17 2.09162 -0.00066 0.00000 -0.00093 -0.00093 2.09069 R18 2.92401 -0.00175 0.00000 -0.01143 -0.01157 2.91245 R19 2.09497 -0.00011 0.00000 0.00062 0.00062 2.09559 R20 2.10047 0.00009 0.00000 0.00169 0.00169 2.10216 R21 2.08941 0.00002 0.00000 0.00041 0.00041 2.08982 R22 2.08892 -0.00019 0.00000 -0.00161 -0.00161 2.08731 R23 2.94958 0.00006 0.00000 0.00139 0.00140 2.95099 R24 2.08761 -0.00003 0.00000 -0.00061 -0.00061 2.08700 R25 2.09061 -0.00001 0.00000 0.00057 0.00057 2.09118 R26 2.92883 0.00053 0.00000 0.00277 0.00276 2.93159 R27 2.08792 0.00003 0.00000 0.00053 0.00053 2.08844 R28 2.08777 -0.00002 0.00000 -0.00063 -0.00063 2.08714 R29 2.96041 -0.00016 0.00000 0.00196 0.00189 2.96230 R30 2.08785 0.00046 0.00000 0.00225 0.00225 2.09010 R31 2.08480 -0.00008 0.00000 -0.00197 -0.00197 2.08284 A1 1.89513 0.00011 0.00000 -0.01015 -0.00987 1.88527 A2 2.23037 0.00338 0.00000 0.02794 0.02818 2.25854 A3 2.15374 -0.00356 0.00000 -0.01755 -0.01809 2.13565 A4 1.86223 0.00016 0.00000 0.02201 0.02206 1.88429 A5 2.35748 -0.00040 0.00000 -0.01081 -0.01080 2.34668 A6 2.00972 0.00024 0.00000 -0.00932 -0.00940 2.00032 A7 2.15317 0.00026 0.00000 -0.00931 -0.00883 2.14434 A8 2.09898 -0.00040 0.00000 0.00975 0.00879 2.10777 A9 2.01279 0.00011 0.00000 0.00187 0.00225 2.01504 A10 2.09973 0.00056 0.00000 0.01670 0.01670 2.11643 A11 1.95007 -0.00076 0.00000 -0.00852 -0.00909 1.94098 A12 2.04047 0.00056 0.00000 0.01317 0.01310 2.05357 A13 1.94398 -0.00093 0.00000 -0.01793 -0.01760 1.92638 A14 1.90659 -0.00044 0.00000 0.00089 0.00085 1.90744 A15 1.90427 0.00236 0.00000 0.02497 0.02452 1.92879 A16 1.84582 0.00059 0.00000 0.00378 0.00367 1.84949 A17 1.93737 -0.00055 0.00000 -0.00600 -0.00576 1.93161 A18 1.92518 -0.00116 0.00000 -0.00672 -0.00671 1.91847 A19 1.91825 0.00042 0.00000 0.00455 0.00474 1.92299 A20 1.91665 -0.00008 0.00000 -0.00251 -0.00238 1.91427 A21 1.93744 -0.00049 0.00000 -0.00616 -0.00668 1.93075 A22 1.85816 -0.00010 0.00000 -0.00084 -0.00092 1.85723 A23 1.92660 0.00001 0.00000 -0.00182 -0.00151 1.92508 A24 1.90506 0.00026 0.00000 0.00705 0.00705 1.91211 A25 1.91499 -0.00096 0.00000 -0.00302 -0.00267 1.91232 A26 1.91019 -0.00038 0.00000 0.00156 0.00199 1.91218 A27 1.95947 0.00216 0.00000 0.00094 -0.00035 1.95912 A28 1.85050 0.00053 0.00000 0.00246 0.00226 1.85277 A29 1.90885 -0.00071 0.00000 0.00056 0.00099 1.90984 A30 1.91668 -0.00075 0.00000 -0.00244 -0.00209 1.91458 A31 1.98958 0.00024 0.00000 -0.00137 -0.00264 1.98694 A32 1.92166 0.00011 0.00000 -0.00153 -0.00108 1.92058 A33 1.89059 -0.00004 0.00000 -0.00089 -0.00054 1.89005 A34 1.91085 -0.00042 0.00000 0.00302 0.00323 1.91408 A35 1.90607 -0.00002 0.00000 0.00035 0.00086 1.90693 A36 1.83885 0.00013 0.00000 0.00053 0.00036 1.83921 A37 1.96330 -0.00010 0.00000 -0.00247 -0.00242 1.96088 A38 1.93920 0.00008 0.00000 0.00218 0.00224 1.94144 A39 1.85457 -0.00005 0.00000 -0.00218 -0.00241 1.85216 A40 1.85805 0.00001 0.00000 0.00135 0.00133 1.85938 A41 1.91718 0.00014 0.00000 -0.00492 -0.00491 1.91227 A42 1.93274 -0.00008 0.00000 0.00614 0.00623 1.93897 A43 1.89785 -0.00004 0.00000 0.00062 0.00073 1.89858 A44 1.88905 0.00002 0.00000 -0.00658 -0.00658 1.88247 A45 2.02821 -0.00015 0.00000 0.00868 0.00849 2.03670 A46 1.85809 0.00002 0.00000 0.00109 0.00106 1.85915 A47 1.89237 -0.00005 0.00000 -0.00116 -0.00112 1.89125 A48 1.89116 0.00023 0.00000 -0.00319 -0.00312 1.88805 A49 1.89777 -0.00039 0.00000 -0.00103 -0.00085 1.89692 A50 1.88376 0.00022 0.00000 -0.00095 -0.00088 1.88288 A51 2.03321 0.00032 0.00000 0.00456 0.00412 2.03733 A52 1.86436 -0.00001 0.00000 -0.00200 -0.00207 1.86230 A53 1.88522 -0.00001 0.00000 -0.00336 -0.00329 1.88193 A54 1.89276 -0.00016 0.00000 0.00228 0.00247 1.89523 A55 1.85286 -0.00029 0.00000 -0.00963 -0.01013 1.84272 A56 1.97111 0.00043 0.00000 0.00022 0.00027 1.97137 A57 1.94981 -0.00012 0.00000 0.00649 0.00671 1.95652 A58 1.90265 -0.00010 0.00000 -0.00152 -0.00140 1.90125 A59 1.93365 0.00009 0.00000 0.00391 0.00408 1.93773 A60 1.85457 -0.00001 0.00000 0.00064 0.00056 1.85513 D1 0.37661 -0.00006 0.00000 0.01803 0.01799 0.39461 D2 3.13913 0.00002 0.00000 0.02455 0.02445 -3.11961 D3 -2.67118 0.00096 0.00000 0.01664 0.01674 -2.65443 D4 0.09134 0.00104 0.00000 0.02316 0.02320 0.11454 D5 0.72712 0.00037 0.00000 -0.02795 -0.02809 0.69903 D6 -2.62822 0.00020 0.00000 -0.01430 -0.01460 -2.64282 D7 -2.50325 -0.00015 0.00000 -0.02367 -0.02396 -2.52720 D8 0.42459 -0.00032 0.00000 -0.01003 -0.01047 0.41412 D9 -0.88732 -0.00063 0.00000 -0.04746 -0.04759 -0.93492 D10 1.14526 -0.00072 0.00000 -0.05277 -0.05280 1.09246 D11 -3.03210 -0.00096 0.00000 -0.04517 -0.04527 -3.07737 D12 2.36082 0.00027 0.00000 -0.04991 -0.04990 2.31092 D13 -1.88979 0.00018 0.00000 -0.05523 -0.05511 -1.94490 D14 0.21604 -0.00006 0.00000 -0.04763 -0.04757 0.16846 D15 -2.30761 0.00019 0.00000 0.00536 0.00541 -2.30220 D16 1.48198 -0.00052 0.00000 -0.03007 -0.03000 1.45198 D17 1.12685 0.00028 0.00000 0.00237 0.00241 1.12926 D18 -1.36674 -0.00043 0.00000 -0.03306 -0.03300 -1.39974 D19 2.08510 0.00010 0.00000 0.00669 0.00673 2.09183 D20 0.00394 0.00010 0.00000 0.00512 0.00512 0.00906 D21 -2.09966 0.00019 0.00000 -0.00220 -0.00221 -2.10188 D22 -1.45883 0.00017 0.00000 0.01833 0.01829 -1.44055 D23 2.74319 0.00016 0.00000 0.01676 0.01668 2.75986 D24 0.63959 0.00025 0.00000 0.00945 0.00934 0.64893 D25 -0.32185 -0.00016 0.00000 0.08144 0.08116 -0.24069 D26 -2.47703 0.00014 0.00000 0.07965 0.07967 -2.39736 D27 1.80377 -0.00005 0.00000 0.08033 0.08012 1.88389 D28 2.62247 -0.00029 0.00000 0.09260 0.09230 2.71477 D29 0.46729 0.00000 0.00000 0.09081 0.09081 0.55810 D30 -1.53509 -0.00019 0.00000 0.09149 0.09126 -1.44384 D31 0.81695 0.00026 0.00000 0.05261 0.05256 0.86951 D32 -1.26702 0.00032 0.00000 0.06060 0.06064 -1.20638 D33 2.92665 0.00011 0.00000 0.05498 0.05490 2.98154 D34 -1.70052 -0.00044 0.00000 0.01669 0.01670 -1.68382 D35 2.49869 -0.00038 0.00000 0.02469 0.02478 2.52348 D36 0.40918 -0.00059 0.00000 0.01907 0.01904 0.42822 D37 -3.04967 0.00042 0.00000 0.04119 0.04142 -3.00826 D38 1.19493 0.00034 0.00000 0.04102 0.04116 1.23610 D39 -0.91328 0.00038 0.00000 0.03785 0.03824 -0.87504 D40 1.08478 0.00033 0.00000 0.05068 0.05075 1.13553 D41 -0.95379 0.00025 0.00000 0.05051 0.05049 -0.90330 D42 -3.06201 0.00030 0.00000 0.04734 0.04757 -3.01444 D43 -0.95527 0.00065 0.00000 0.05383 0.05381 -0.90146 D44 -2.99384 0.00057 0.00000 0.05366 0.05355 -2.94029 D45 1.18113 0.00061 0.00000 0.05050 0.05063 1.23175 D46 3.14044 0.00010 0.00000 0.03174 0.03152 -3.11123 D47 -1.11905 -0.00002 0.00000 0.03389 0.03386 -1.08519 D48 1.01399 0.00021 0.00000 0.03252 0.03236 1.04636 D49 -1.01120 0.00030 0.00000 0.03208 0.03196 -0.97924 D50 1.01250 0.00018 0.00000 0.03422 0.03431 1.04680 D51 -3.13765 0.00042 0.00000 0.03285 0.03281 -3.10484 D52 1.02539 0.00033 0.00000 0.03417 0.03414 1.05953 D53 3.04909 0.00022 0.00000 0.03631 0.03648 3.08557 D54 -1.10105 0.00045 0.00000 0.03494 0.03499 -1.06607 D55 -0.38267 -0.00046 0.00000 -0.09349 -0.09349 -0.47616 D56 1.77836 -0.00047 0.00000 -0.09416 -0.09432 1.68404 D57 -2.49972 -0.00057 0.00000 -0.09167 -0.09163 -2.59135 D58 -2.51261 -0.00019 0.00000 -0.09067 -0.09055 -2.60317 D59 -0.35158 -0.00020 0.00000 -0.09134 -0.09139 -0.44297 D60 1.65352 -0.00029 0.00000 -0.08886 -0.08870 1.56482 D61 1.74669 0.00000 0.00000 -0.09258 -0.09266 1.65403 D62 -2.37547 -0.00001 0.00000 -0.09325 -0.09350 -2.46897 D63 -0.37036 -0.00011 0.00000 -0.09076 -0.09080 -0.46117 D64 2.50672 0.00009 0.00000 -0.01074 -0.01073 2.49600 D65 -1.76472 0.00010 0.00000 -0.01262 -0.01258 -1.77730 D66 0.36671 0.00030 0.00000 -0.01593 -0.01597 0.35073 D67 -1.64841 0.00002 0.00000 -0.01784 -0.01785 -1.66626 D68 0.36334 0.00003 0.00000 -0.01972 -0.01970 0.34364 D69 2.49476 0.00024 0.00000 -0.02303 -0.02310 2.47167 D70 0.39895 0.00007 0.00000 -0.01550 -0.01548 0.38347 D71 2.41070 0.00008 0.00000 -0.01738 -0.01733 2.39336 D72 -1.74106 0.00028 0.00000 -0.02069 -0.02073 -1.76179 D73 1.33701 -0.00033 0.00000 0.04119 0.04126 1.37827 D74 -2.92988 -0.00042 0.00000 0.03779 0.03792 -2.89196 D75 -0.79704 -0.00024 0.00000 0.04321 0.04336 -0.75368 D76 -0.80587 -0.00012 0.00000 0.03510 0.03509 -0.77078 D77 1.21042 -0.00021 0.00000 0.03170 0.03175 1.24217 D78 -2.93993 -0.00003 0.00000 0.03713 0.03720 -2.90273 D79 -2.81586 -0.00023 0.00000 0.03609 0.03606 -2.77981 D80 -0.79957 -0.00033 0.00000 0.03269 0.03272 -0.76685 D81 1.33327 -0.00014 0.00000 0.03812 0.03816 1.37143 D82 0.17017 -0.00034 0.00000 -0.05523 -0.05514 0.11502 D83 2.29840 -0.00005 0.00000 -0.06146 -0.06147 2.23693 D84 -1.94992 -0.00007 0.00000 -0.05934 -0.05928 -2.00920 D85 -1.97044 -0.00005 0.00000 -0.05439 -0.05428 -2.02473 D86 0.15779 0.00024 0.00000 -0.06062 -0.06061 0.09718 D87 2.19265 0.00022 0.00000 -0.05850 -0.05842 2.13424 D88 2.29828 0.00005 0.00000 -0.05146 -0.05141 2.24687 D89 -1.85667 0.00034 0.00000 -0.05769 -0.05774 -1.91441 D90 0.17820 0.00032 0.00000 -0.05557 -0.05554 0.12265 Item Value Threshold Converged? Maximum Force 0.008453 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.209653 0.001800 NO RMS Displacement 0.046104 0.001200 NO Predicted change in Energy=-6.675642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621425 0.305975 0.412105 2 6 0 0.705696 0.397478 0.814740 3 6 0 -1.152176 -0.893808 0.928703 4 1 0 -0.925149 -1.257311 1.927905 5 6 0 1.168583 -0.922745 1.111476 6 1 0 1.701904 -1.137845 2.027314 7 6 0 -1.398114 1.195361 -0.501563 8 1 0 -1.330399 2.247688 -0.164547 9 1 0 -0.942495 1.168892 -1.514156 10 6 0 -2.864324 0.742778 -0.575338 11 1 0 -3.401116 1.315095 -1.352839 12 1 0 -3.371958 0.965203 0.383380 13 6 0 -2.951735 -0.761818 -0.865991 14 1 0 -4.012902 -1.062470 -0.946399 15 1 0 -2.495640 -0.975903 -1.850950 16 6 0 -2.260402 -1.607352 0.221405 17 1 0 -3.013659 -1.960793 0.954497 18 1 0 -1.843188 -2.529257 -0.240648 19 6 0 1.780197 1.400620 0.627574 20 1 0 2.149924 1.805025 1.588165 21 1 0 1.422891 2.264619 0.039458 22 6 0 2.940890 0.660345 -0.109556 23 1 0 3.407647 1.357393 -0.827848 24 1 0 3.716887 0.414693 0.640152 25 6 0 2.567994 -0.642425 -0.864780 26 1 0 2.101527 -0.371382 -1.829309 27 1 0 3.505091 -1.175712 -1.104146 28 6 0 1.603412 -1.633655 -0.126976 29 1 0 0.761420 -1.882506 -0.799609 30 1 0 2.111207 -2.585681 0.097991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389869 0.000000 3 C 1.409982 2.265413 0.000000 4 H 2.198581 2.576260 1.087235 0.000000 5 C 2.281008 1.430141 2.328125 2.272049 0.000000 6 H 3.176692 2.195446 3.067943 2.631647 1.081415 7 C 1.492998 2.606777 2.543771 3.484481 3.698135 8 H 2.146025 2.920268 3.331059 4.102145 4.233768 9 H 2.134993 2.955566 3.204100 4.211240 3.965544 10 C 2.489265 3.846634 2.805709 3.745261 4.677996 11 H 3.443840 4.733532 3.891326 4.848810 5.653576 12 H 2.828576 4.139522 2.946308 3.648561 4.971014 13 C 2.864273 4.188750 2.544948 3.486892 4.573106 14 H 3.901320 5.243875 3.424647 4.223009 5.576931 15 H 3.205825 4.386414 3.088382 4.101874 4.712252 16 C 2.526546 3.628929 1.495854 2.194896 3.608165 17 H 3.339941 4.406197 2.145749 2.409208 4.311999 18 H 3.155524 4.021993 2.125929 2.676428 3.671496 19 C 2.648105 1.481850 3.735491 4.009284 2.450767 20 H 3.363130 2.159901 4.315375 4.353091 2.937855 21 H 2.855588 2.145145 4.171018 4.635031 3.372415 22 C 3.617706 2.433006 4.499619 4.772307 2.671734 23 H 4.344696 3.304554 5.380090 5.762289 3.738103 24 H 4.345661 3.016298 5.050071 5.099255 2.916289 25 C 3.564027 2.714837 4.137565 4.514335 2.437728 26 H 3.591270 3.087149 4.297226 4.905334 3.134103 27 H 4.639240 3.740811 5.089410 5.369080 3.229899 28 C 3.000445 2.412099 3.042219 3.279907 1.492727 29 H 2.858314 2.794200 2.761600 3.267218 2.176963 30 H 3.990942 3.374675 3.768579 3.785844 2.163573 6 7 8 9 10 6 H 0.000000 7 C 4.631326 0.000000 8 H 5.045885 1.107049 0.000000 9 H 4.985568 1.110691 1.770795 0.000000 10 C 5.582202 1.536244 2.187791 2.180913 0.000000 11 H 6.594176 2.179684 2.563130 2.468241 1.104626 12 H 5.733185 2.175352 2.472438 3.089405 1.107387 13 C 5.492629 2.525291 3.489682 2.860910 1.534904 14 H 6.442644 3.483216 4.331773 3.837803 2.171598 15 H 5.717214 2.782049 3.820115 2.669427 2.171861 16 C 4.379682 3.020169 3.984369 3.529389 2.553945 17 H 4.905580 3.832936 4.668718 4.492092 3.109982 18 H 4.432534 3.760178 4.804991 4.013648 3.443972 19 C 2.899864 3.379163 3.319757 3.471852 4.842658 20 H 3.008997 4.162599 3.921811 4.426298 5.563434 21 H 3.950466 3.064978 2.760890 3.034697 4.590664 22 C 3.055288 4.389405 4.557038 4.160793 5.824454 23 H 4.157851 4.819550 4.866382 4.407980 6.307071 24 H 2.897369 5.298697 5.429780 5.188420 6.700552 25 C 3.059372 4.386274 4.903116 4.003260 5.613613 26 H 3.952304 4.057719 4.626995 3.426053 5.241515 27 H 3.613718 5.479646 5.998707 5.044433 6.673058 28 C 2.212802 4.141594 4.865540 4.032391 5.080268 29 H 3.070916 3.771695 4.673062 3.567202 4.482012 30 H 2.446639 5.193369 5.939279 5.101072 6.023946 11 12 13 14 15 11 H 0.000000 12 H 1.771365 0.000000 13 C 2.180030 2.172583 0.000000 14 H 2.488432 2.508104 1.105863 0.000000 15 H 2.513299 3.086755 1.106345 1.768556 0.000000 16 C 3.510010 2.807104 1.541200 2.175297 2.179156 17 H 4.025588 3.002666 2.180722 2.327848 3.018092 18 H 4.294548 3.864945 2.178019 2.712417 2.330594 19 C 5.547554 5.176284 5.412768 6.488775 5.483952 20 H 6.301078 5.713842 6.215987 7.254445 6.414230 21 H 5.109905 4.979693 5.395972 6.448976 5.424898 22 C 6.495806 6.339399 6.108828 7.212741 5.938487 23 H 6.829104 6.898111 6.703302 7.806046 6.429604 24 H 7.446388 7.114824 6.937087 8.028001 6.836289 25 C 6.300822 6.278965 5.521020 6.594793 5.169539 26 H 5.774973 6.053222 5.159059 6.216380 4.636795 27 H 7.345860 7.354595 6.474460 7.520501 6.050324 28 C 5.936595 5.636385 4.696340 5.704445 4.495214 29 H 5.278012 5.156910 3.879158 4.846458 3.540577 30 H 6.907001 6.538756 5.467095 6.396534 5.254788 16 17 18 19 20 16 C 0.000000 17 H 1.108936 0.000000 18 H 1.112416 1.766784 0.000000 19 C 5.053644 5.864046 5.415410 0.000000 20 H 5.741370 6.422267 6.170535 1.105883 0.000000 21 H 5.347141 6.194705 5.807493 1.104555 1.771523 22 C 5.683786 6.592361 5.751361 1.561594 2.195035 23 H 6.482085 7.444480 6.559125 2.183739 2.760319 24 H 6.323923 7.144368 6.352723 2.173242 2.299375 25 C 5.042251 6.016869 4.838202 2.649864 3.490234 26 H 4.975890 6.036632 4.768757 3.046231 4.051941 27 H 5.931637 6.881022 5.584067 3.551282 4.239082 28 C 3.879577 4.753309 3.562875 3.131681 3.881353 29 H 3.201498 4.163440 2.741296 3.722053 4.607309 30 H 4.481443 5.233387 3.969270 4.034926 4.636855 21 22 23 24 25 21 H 0.000000 22 C 2.213644 0.000000 23 H 2.348305 1.104392 0.000000 24 H 3.007570 1.106606 1.771817 0.000000 25 C 3.252662 1.551330 2.169252 2.168473 0.000000 26 H 3.301718 2.174061 2.386952 3.053775 1.105157 27 H 4.180822 2.163016 2.549992 2.369984 1.104465 28 C 3.905999 2.655482 3.562703 3.041544 1.567580 29 H 4.282549 3.419409 4.183332 4.010589 2.192204 30 H 4.899247 3.356804 4.252737 3.445924 2.216264 26 27 28 29 30 26 H 0.000000 27 H 1.772794 0.000000 28 C 2.177014 2.186540 0.000000 29 H 2.267083 2.849567 1.106034 0.000000 30 H 2.935592 2.318633 1.102189 1.766938 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 -0.522735 0.455384 0.461408 2 6 0 0.834542 0.431554 0.759685 3 6 0 -1.088704 -0.756421 0.907788 4 1 0 -0.809530 -1.227189 1.847213 5 6 0 1.232490 -0.935454 0.894716 6 1 0 1.819601 -1.268201 1.739724 7 6 0 -1.308195 1.471849 -0.299444 8 1 0 -1.146838 2.481072 0.125986 9 1 0 -0.934435 1.517399 -1.344366 10 6 0 -2.801936 1.113041 -0.293026 11 1 0 -3.358756 1.787570 -0.967682 12 1 0 -3.218911 1.270388 0.720719 13 6 0 -3.008584 -0.348947 -0.712332 14 1 0 -4.090012 -0.579289 -0.732024 15 1 0 -2.644363 -0.492525 -1.747092 16 6 0 -2.291856 -1.333753 0.231997 17 1 0 -3.007810 -1.712784 0.989284 18 1 0 -1.971913 -2.229001 -0.345617 19 6 0 1.954113 1.385047 0.577229 20 1 0 2.421975 1.672908 1.537030 21 1 0 1.609299 2.320850 0.102448 22 6 0 3.004377 0.654388 -0.318126 23 1 0 3.458648 1.389793 -1.005512 24 1 0 3.818189 0.293475 0.339165 25 6 0 2.491032 -0.545828 -1.156328 26 1 0 1.970313 -0.156605 -2.050045 27 1 0 3.370487 -1.106149 -1.520254 28 6 0 1.523924 -1.546994 -0.435442 29 1 0 0.618386 -1.681136 -1.056182 30 1 0 1.984855 -2.543762 -0.341545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8094946 0.6364843 0.5621060 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 414.2347391137 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 0.000403 0.000975 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) = 0.917176984726E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0021 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 -0.008386234 -0.007196066 0.003655448 2 6 0.004843252 0.001814302 -0.000405086 3 6 0.001080412 0.006132268 -0.002838730 4 1 -0.000208188 -0.000117614 -0.001116235 5 6 0.001401452 -0.001156339 0.000831670 6 1 0.000269908 0.000110038 -0.000762979 7 6 0.002203053 -0.000029610 -0.000802730 8 1 -0.000166023 -0.000128886 0.000405840 9 1 0.000052770 0.000422580 0.000220429 10 6 -0.000175519 0.000369424 -0.000235314 11 1 0.000031191 -0.000088266 -0.000033432 12 1 -0.000015308 0.000213675 0.000014369 13 6 -0.000669660 -0.000520379 0.000317290 14 1 0.000102182 -0.000292061 -0.000355920 15 1 0.000385601 0.000194124 0.000107920 16 6 0.000460648 -0.000729147 0.000100898 17 1 0.000015866 0.000556332 0.000155563 18 1 -0.000372154 0.000017702 0.000266685 19 6 -0.000591810 0.000468068 0.000359509 20 1 -0.000052342 0.000366828 -0.000019375 21 1 0.000070833 -0.000252289 -0.000225064 22 6 0.000548379 0.000050063 0.000143192 23 1 0.000113613 -0.000003677 0.000050330 24 1 -0.000081034 -0.000076925 0.000071695 25 6 -0.000272909 -0.000076888 -0.000002450 26 1 -0.000303698 0.000384155 0.000334980 27 1 -0.000182063 -0.000113890 -0.000469450 28 6 -0.000784837 -0.000334019 -0.000222412 29 1 0.000273212 -0.000331246 0.000024102 30 1 0.000409408 0.000347742 0.000429256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008386234 RMS 0.001589484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103377 RMS 0.000884159 Search for a saddle point. Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03174 -0.00117 0.00256 0.00418 0.00764 Eigenvalues --- 0.01104 0.01379 0.01726 0.02025 0.02390 Eigenvalues --- 0.02823 0.03009 0.03061 0.03091 0.03161 Eigenvalues --- 0.03177 0.03300 0.03374 0.03445 0.03524 Eigenvalues --- 0.03644 0.04205 0.04301 0.04495 0.04653 Eigenvalues --- 0.05512 0.06045 0.06588 0.06699 0.06847 Eigenvalues --- 0.06865 0.07095 0.07334 0.07350 0.07433 Eigenvalues --- 0.07626 0.07648 0.07875 0.08717 0.09287 Eigenvalues --- 0.09585 0.09628 0.09839 0.10445 0.12651 Eigenvalues --- 0.13120 0.14558 0.15186 0.15946 0.16942 Eigenvalues --- 0.17507 0.23544 0.24253 0.24639 0.24717 Eigenvalues --- 0.25052 0.25285 0.25385 0.25405 0.25416 Eigenvalues --- 0.25446 0.25453 0.25478 0.25648 0.26327 Eigenvalues --- 0.26384 0.27162 0.27448 0.27543 0.30755 Eigenvalues --- 0.31613 0.32172 0.32987 0.34654 0.34830 Eigenvalues --- 0.35328 0.35508 0.40196 0.41496 0.41854 Eigenvalues --- 0.49263 0.50159 0.68204 1.42347 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D10 D9 1 -0.33122 -0.24481 0.23837 0.21802 0.21661 D6 D18 D16 D32 D2 1 -0.20160 -0.18882 -0.18859 0.18272 0.15954 RFO step: Lambda0=1.245651914D-04 Lambda=-2.01508395D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10712469 RMS(Int)= 0.00575458 Iteration 2 RMS(Cart)= 0.00801981 RMS(Int)= 0.00083109 Iteration 3 RMS(Cart)= 0.00003302 RMS(Int)= 0.00083065 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62647 0.00552 0.00000 -0.00169 -0.00169 2.62478 R2 2.66448 -0.00610 0.00000 -0.03322 -0.03273 2.63175 R3 2.82136 -0.00039 0.00000 0.00201 0.00291 2.82427 R4 2.70258 0.00151 0.00000 0.03921 0.03930 2.74187 R5 2.80029 0.00001 0.00000 -0.00844 -0.00847 2.79182 R6 2.05458 -0.00103 0.00000 0.00080 0.00080 2.05538 R7 2.82675 0.00006 0.00000 -0.00214 -0.00268 2.82408 R8 2.04358 -0.00053 0.00000 -0.00251 -0.00251 2.04107 R9 2.82084 -0.00028 0.00000 -0.00230 -0.00229 2.81855 R10 2.09202 -0.00001 0.00000 0.00227 0.00227 2.09429 R11 2.09890 -0.00019 0.00000 -0.00192 -0.00192 2.09698 R12 2.90308 0.00002 0.00000 0.00174 0.00202 2.90510 R13 2.08744 -0.00004 0.00000 -0.00044 -0.00044 2.08700 R14 2.09266 0.00006 0.00000 0.00049 0.00049 2.09315 R15 2.90055 0.00021 0.00000 0.00407 0.00402 2.90456 R16 2.08978 0.00001 0.00000 -0.00100 -0.00100 2.08878 R17 2.09069 0.00003 0.00000 0.00067 0.00067 2.09136 R18 2.91245 -0.00023 0.00000 -0.00154 -0.00257 2.90988 R19 2.09559 -0.00009 0.00000 -0.00030 -0.00030 2.09528 R20 2.10216 -0.00027 0.00000 0.00037 0.00037 2.10253 R21 2.08982 0.00010 0.00000 0.00040 0.00040 2.09021 R22 2.08731 -0.00010 0.00000 0.00023 0.00023 2.08754 R23 2.95099 0.00008 0.00000 0.00191 0.00184 2.95282 R24 2.08700 0.00001 0.00000 -0.00078 -0.00078 2.08622 R25 2.09118 0.00001 0.00000 0.00093 0.00093 2.09211 R26 2.93159 0.00021 0.00000 0.00219 0.00221 2.93380 R27 2.08844 -0.00007 0.00000 0.00027 0.00027 2.08871 R28 2.08714 0.00000 0.00000 0.00045 0.00045 2.08759 R29 2.96230 -0.00005 0.00000 0.00015 0.00016 2.96245 R30 2.09010 -0.00015 0.00000 0.00152 0.00152 2.09162 R31 2.08284 -0.00002 0.00000 -0.00113 -0.00113 2.08171 A1 1.88527 0.00458 0.00000 0.03367 0.03458 1.91985 A2 2.25854 -0.00510 0.00000 -0.05740 -0.05649 2.20206 A3 2.13565 0.00048 0.00000 0.02101 0.01866 2.15431 A4 1.88429 0.00251 0.00000 -0.03444 -0.03437 1.84992 A5 2.34668 -0.00244 0.00000 0.02150 0.02148 2.36816 A6 2.00032 -0.00020 0.00000 0.01135 0.01134 2.01166 A7 2.14434 -0.00017 0.00000 0.00812 0.00991 2.15425 A8 2.10777 0.00100 0.00000 0.01155 0.00788 2.11565 A9 2.01504 -0.00079 0.00000 -0.01647 -0.01486 2.00018 A10 2.11643 0.00007 0.00000 -0.01615 -0.01631 2.10012 A11 1.94098 -0.00020 0.00000 -0.00268 -0.00282 1.93816 A12 2.05357 0.00008 0.00000 -0.00210 -0.00244 2.05113 A13 1.92638 -0.00007 0.00000 -0.00589 -0.00523 1.92115 A14 1.90744 0.00006 0.00000 0.00318 0.00389 1.91133 A15 1.92879 -0.00009 0.00000 0.00409 0.00186 1.93065 A16 1.84949 -0.00001 0.00000 -0.00277 -0.00306 1.84644 A17 1.93161 -0.00008 0.00000 -0.00312 -0.00224 1.92937 A18 1.91847 0.00019 0.00000 0.00434 0.00468 1.92315 A19 1.92299 0.00031 0.00000 0.00075 0.00213 1.92512 A20 1.91427 -0.00015 0.00000 0.00098 0.00115 1.91542 A21 1.93075 -0.00036 0.00000 -0.00332 -0.00588 1.92487 A22 1.85723 -0.00007 0.00000 -0.00120 -0.00161 1.85563 A23 1.92508 0.00013 0.00000 0.00378 0.00451 1.92959 A24 1.91211 0.00016 0.00000 -0.00091 -0.00010 1.91201 A25 1.91232 0.00020 0.00000 0.00715 0.00847 1.92079 A26 1.91218 0.00029 0.00000 0.00070 0.00177 1.91396 A27 1.95912 -0.00068 0.00000 -0.01625 -0.02029 1.93883 A28 1.85277 -0.00010 0.00000 0.00225 0.00159 1.85436 A29 1.90984 0.00045 0.00000 0.00613 0.00795 1.91779 A30 1.91458 -0.00012 0.00000 0.00112 0.00169 1.91627 A31 1.98694 -0.00023 0.00000 -0.01703 -0.02254 1.96440 A32 1.92058 0.00010 0.00000 0.00096 0.00266 1.92324 A33 1.89005 0.00001 0.00000 0.00710 0.00885 1.89890 A34 1.91408 0.00010 0.00000 0.00869 0.01019 1.92427 A35 1.90693 0.00001 0.00000 0.00004 0.00165 1.90858 A36 1.83921 0.00003 0.00000 0.00161 0.00087 1.84008 A37 1.96088 0.00016 0.00000 0.00300 0.00301 1.96389 A38 1.94144 -0.00012 0.00000 0.00006 0.00017 1.94161 A39 1.85216 0.00007 0.00000 -0.00298 -0.00320 1.84896 A40 1.85938 0.00000 0.00000 0.00078 0.00075 1.86013 A41 1.91227 0.00010 0.00000 -0.00005 0.00006 1.91233 A42 1.93897 -0.00021 0.00000 -0.00080 -0.00079 1.93818 A43 1.89858 -0.00008 0.00000 0.00198 0.00206 1.90064 A44 1.88247 0.00021 0.00000 -0.00431 -0.00431 1.87816 A45 2.03670 -0.00021 0.00000 0.00577 0.00562 2.04232 A46 1.85915 -0.00003 0.00000 -0.00118 -0.00120 1.85795 A47 1.89125 0.00013 0.00000 0.00001 -0.00002 1.89123 A48 1.88805 -0.00001 0.00000 -0.00288 -0.00278 1.88527 A49 1.89692 -0.00018 0.00000 -0.00258 -0.00253 1.89439 A50 1.88288 0.00003 0.00000 -0.00546 -0.00549 1.87739 A51 2.03733 0.00024 0.00000 0.01459 0.01458 2.05192 A52 1.86230 0.00006 0.00000 0.00119 0.00117 1.86347 A53 1.88193 0.00007 0.00000 -0.00547 -0.00552 1.87641 A54 1.89523 -0.00023 0.00000 -0.00316 -0.00310 1.89213 A55 1.84272 -0.00005 0.00000 0.00035 0.00030 1.84302 A56 1.97137 0.00003 0.00000 -0.00486 -0.00491 1.96646 A57 1.95652 -0.00002 0.00000 0.00607 0.00611 1.96263 A58 1.90125 0.00004 0.00000 -0.00640 -0.00637 1.89488 A59 1.93773 -0.00010 0.00000 0.00297 0.00292 1.94066 A60 1.85513 0.00008 0.00000 0.00157 0.00158 1.85671 D1 0.39461 0.00020 0.00000 -0.02200 -0.02189 0.37271 D2 -3.11961 -0.00002 0.00000 -0.02853 -0.02848 3.13510 D3 -2.65443 0.00045 0.00000 0.00943 0.00937 -2.64506 D4 0.11454 0.00022 0.00000 0.00289 0.00279 0.11733 D5 0.69903 0.00040 0.00000 0.00390 0.00415 0.70318 D6 -2.64282 0.00056 0.00000 0.02188 0.02173 -2.62110 D7 -2.52720 -0.00021 0.00000 -0.02996 -0.03097 -2.55817 D8 0.41412 -0.00005 0.00000 -0.01198 -0.01338 0.40074 D9 -0.93492 -0.00027 0.00000 -0.14879 -0.14897 -1.08389 D10 1.09246 -0.00029 0.00000 -0.15365 -0.15340 0.93906 D11 -3.07737 -0.00007 0.00000 -0.14361 -0.14383 3.06198 D12 2.31092 -0.00012 0.00000 -0.11313 -0.11369 2.19723 D13 -1.94490 -0.00014 0.00000 -0.11798 -0.11812 -2.06301 D14 0.16846 0.00008 0.00000 -0.10794 -0.10855 0.05991 D15 -2.30220 -0.00111 0.00000 -0.02647 -0.02626 -2.32846 D16 1.45198 -0.00105 0.00000 0.00674 0.00676 1.45874 D17 1.12926 -0.00025 0.00000 -0.02623 -0.02614 1.10313 D18 -1.39974 -0.00019 0.00000 0.00698 0.00688 -1.39286 D19 2.09183 -0.00025 0.00000 0.02623 0.02629 2.11812 D20 0.00906 -0.00027 0.00000 0.02315 0.02316 0.03222 D21 -2.10188 0.00000 0.00000 0.02597 0.02602 -2.07585 D22 -1.44055 -0.00012 0.00000 0.01260 0.01266 -1.42788 D23 2.75986 -0.00014 0.00000 0.00953 0.00954 2.76940 D24 0.64893 0.00014 0.00000 0.01234 0.01240 0.66133 D25 -0.24069 0.00016 0.00000 0.16683 0.16689 -0.07380 D26 -2.39736 0.00012 0.00000 0.16711 0.16788 -2.22948 D27 1.88389 0.00003 0.00000 0.16075 0.16045 2.04434 D28 2.71477 0.00036 0.00000 0.18597 0.18549 2.90026 D29 0.55810 0.00032 0.00000 0.18625 0.18648 0.74458 D30 -1.44384 0.00023 0.00000 0.17989 0.17905 -1.26479 D31 0.86951 -0.00011 0.00000 -0.01574 -0.01571 0.85380 D32 -1.20638 -0.00015 0.00000 -0.00548 -0.00547 -1.21185 D33 2.98154 -0.00027 0.00000 -0.00844 -0.00842 2.97312 D34 -1.68382 -0.00005 0.00000 0.02159 0.02166 -1.66216 D35 2.52348 -0.00009 0.00000 0.03186 0.03190 2.55537 D36 0.42822 -0.00021 0.00000 0.02889 0.02894 0.45716 D37 -3.00826 -0.00005 0.00000 0.08085 0.08098 -2.92728 D38 1.23610 -0.00006 0.00000 0.08128 0.08100 1.31710 D39 -0.87504 0.00008 0.00000 0.08390 0.08415 -0.79090 D40 1.13553 0.00015 0.00000 0.08765 0.08787 1.22341 D41 -0.90330 0.00014 0.00000 0.08809 0.08790 -0.81540 D42 -3.01444 0.00028 0.00000 0.09071 0.09104 -2.92340 D43 -0.90146 0.00009 0.00000 0.09027 0.09012 -0.81134 D44 -2.94029 0.00009 0.00000 0.09070 0.09015 -2.85014 D45 1.23175 0.00022 0.00000 0.09333 0.09329 1.32505 D46 -3.11123 -0.00030 0.00000 0.06988 0.06889 -3.04234 D47 -1.08519 -0.00014 0.00000 0.07705 0.07671 -1.00848 D48 1.04636 -0.00055 0.00000 0.06798 0.06656 1.11292 D49 -0.97924 -0.00006 0.00000 0.07116 0.07065 -0.90859 D50 1.04680 0.00009 0.00000 0.07833 0.07847 1.12527 D51 -3.10484 -0.00032 0.00000 0.06926 0.06832 -3.03652 D52 1.05953 0.00002 0.00000 0.07137 0.07128 1.13081 D53 3.08557 0.00017 0.00000 0.07855 0.07910 -3.11851 D54 -1.06607 -0.00024 0.00000 0.06947 0.06895 -0.99712 D55 -0.47616 -0.00023 0.00000 -0.18383 -0.18328 -0.65944 D56 1.68404 -0.00019 0.00000 -0.18823 -0.18837 1.49567 D57 -2.59135 -0.00010 0.00000 -0.18147 -0.18070 -2.77205 D58 -2.60317 -0.00035 0.00000 -0.18634 -0.18594 -2.78911 D59 -0.44297 -0.00031 0.00000 -0.19074 -0.19103 -0.63400 D60 1.56482 -0.00021 0.00000 -0.18398 -0.18336 1.38146 D61 1.65403 -0.00041 0.00000 -0.19318 -0.19343 1.46060 D62 -2.46897 -0.00037 0.00000 -0.19758 -0.19851 -2.66748 D63 -0.46117 -0.00028 0.00000 -0.19082 -0.19084 -0.65201 D64 2.49600 -0.00021 0.00000 -0.02240 -0.02235 2.47364 D65 -1.77730 -0.00017 0.00000 -0.02504 -0.02497 -1.80227 D66 0.35073 -0.00017 0.00000 -0.02825 -0.02818 0.32256 D67 -1.66626 0.00008 0.00000 -0.02060 -0.02061 -1.68686 D68 0.34364 0.00011 0.00000 -0.02324 -0.02323 0.32041 D69 2.47167 0.00012 0.00000 -0.02645 -0.02643 2.44523 D70 0.38347 0.00001 0.00000 -0.02015 -0.02012 0.36335 D71 2.39336 0.00005 0.00000 -0.02279 -0.02274 2.37062 D72 -1.76179 0.00005 0.00000 -0.02600 -0.02595 -1.78774 D73 1.37827 -0.00022 0.00000 0.02443 0.02448 1.40275 D74 -2.89196 -0.00023 0.00000 0.02163 0.02168 -2.87028 D75 -0.75368 -0.00034 0.00000 0.02334 0.02341 -0.73027 D76 -0.77078 -0.00007 0.00000 0.01761 0.01764 -0.75315 D77 1.24217 -0.00008 0.00000 0.01480 0.01484 1.25701 D78 -2.90273 -0.00019 0.00000 0.01651 0.01657 -2.88617 D79 -2.77981 -0.00010 0.00000 0.02049 0.02049 -2.75932 D80 -0.76685 -0.00011 0.00000 0.01768 0.01769 -0.74915 D81 1.37143 -0.00022 0.00000 0.01939 0.01942 1.39085 D82 0.11502 0.00018 0.00000 -0.01050 -0.01045 0.10457 D83 2.23693 0.00022 0.00000 -0.01951 -0.01949 2.21744 D84 -2.00920 0.00029 0.00000 -0.01974 -0.01972 -2.02892 D85 -2.02473 0.00020 0.00000 -0.01296 -0.01291 -2.03764 D86 0.09718 0.00023 0.00000 -0.02198 -0.02195 0.07523 D87 2.13424 0.00030 0.00000 -0.02221 -0.02218 2.11205 D88 2.24687 0.00021 0.00000 -0.00988 -0.00984 2.23703 D89 -1.91441 0.00025 0.00000 -0.01889 -0.01887 -1.93328 D90 0.12265 0.00032 0.00000 -0.01912 -0.01911 0.10354 Item Value Threshold Converged? Maximum Force 0.006103 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.625587 0.001800 NO RMS Displacement 0.108340 0.001200 NO Predicted change in Energy=-1.619374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634494 0.306953 0.501781 2 6 0 0.705658 0.414933 0.850468 3 6 0 -1.159003 -0.887150 0.990163 4 1 0 -0.920135 -1.289305 1.972110 5 6 0 1.157958 -0.936505 1.122968 6 1 0 1.738768 -1.149119 2.008432 7 6 0 -1.387633 1.228317 -0.402383 8 1 0 -1.406592 2.250242 0.026024 9 1 0 -0.852710 1.316607 -1.370595 10 6 0 -2.817681 0.712719 -0.631427 11 1 0 -3.295452 1.263778 -1.460735 12 1 0 -3.434281 0.907684 0.267836 13 6 0 -2.799581 -0.795809 -0.925490 14 1 0 -3.815297 -1.142672 -1.189630 15 1 0 -2.164594 -0.995231 -1.809687 16 6 0 -2.273182 -1.589795 0.284304 17 1 0 -3.099595 -1.804095 0.991766 18 1 0 -1.910379 -2.584626 -0.057154 19 6 0 1.778534 1.406522 0.630699 20 1 0 2.200221 1.791476 1.578027 21 1 0 1.404839 2.283580 0.072639 22 6 0 2.892371 0.662339 -0.173772 23 1 0 3.319491 1.356147 -0.918738 24 1 0 3.709448 0.418628 0.532380 25 6 0 2.481538 -0.645431 -0.902611 26 1 0 1.980981 -0.376970 -1.850797 27 1 0 3.408652 -1.182098 -1.172459 28 6 0 1.540090 -1.637741 -0.136736 29 1 0 0.668439 -1.864214 -0.780187 30 1 0 2.044206 -2.598664 0.053012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388974 0.000000 3 C 1.392663 2.278573 0.000000 4 H 2.188949 2.608776 1.087661 0.000000 5 C 2.268248 1.450937 2.321289 2.272439 0.000000 6 H 3.165836 2.203283 3.082624 2.662843 1.080088 7 C 1.494537 2.571593 2.542962 3.492161 3.673307 8 H 2.144493 2.917133 3.291519 4.068450 4.235040 9 H 2.138414 2.859134 3.244001 4.238986 3.916269 10 C 2.493012 3.833875 2.817863 3.793044 4.647962 11 H 3.442046 4.697986 3.898437 4.893341 5.599074 12 H 2.873049 4.209674 2.986650 3.748632 5.022046 13 C 2.817941 4.111766 2.523800 3.488831 4.458486 14 H 3.883271 5.198766 3.445677 4.289530 5.488523 15 H 3.062642 4.159727 2.976921 3.992136 4.432073 16 C 2.515999 3.634964 1.494437 2.183969 3.592056 17 H 3.282275 4.407267 2.146320 2.444612 4.347032 18 H 3.209599 4.082252 2.131400 2.603143 3.677457 19 C 2.654878 1.477366 3.744231 4.043474 2.473301 20 H 3.376051 2.158224 4.336474 4.402628 2.955549 21 H 2.872298 2.141428 4.179553 4.666798 3.396041 22 C 3.608524 2.427342 4.491023 4.790503 2.691844 23 H 4.330437 3.293645 5.360335 5.773200 3.754602 24 H 4.345486 3.020588 5.061268 5.140321 2.948776 25 C 3.548100 2.711348 4.110299 4.499997 2.437121 26 H 3.583726 3.090371 4.265072 4.885023 3.135878 27 H 4.622488 3.734826 5.062352 5.351468 3.224116 28 C 2.986363 2.425763 3.019668 3.259041 1.491514 29 H 2.838141 2.802665 2.725498 3.229432 2.173079 30 H 3.977366 3.392553 3.750744 3.766255 2.166336 6 7 8 9 10 6 H 0.000000 7 C 4.608536 0.000000 8 H 5.037746 1.108252 0.000000 9 H 4.920710 1.109673 1.768899 0.000000 10 C 5.585384 1.537315 2.188010 2.184527 0.000000 11 H 6.572713 2.182004 2.598337 2.444975 1.104393 12 H 5.832713 2.177330 2.443861 3.084830 1.107646 13 C 5.415657 2.522761 3.481986 2.907013 1.537029 14 H 6.408999 3.483518 4.334921 3.854571 2.179290 15 H 5.462412 2.743781 3.804930 2.694148 2.175296 16 C 4.388912 3.032737 3.945070 3.633677 2.537049 17 H 4.987219 3.750998 4.498507 4.513094 3.008086 18 H 4.432110 3.864063 4.861756 4.250107 3.467776 19 C 2.903623 3.335211 3.350003 3.307070 4.816587 20 H 3.007538 4.136649 3.953262 4.270862 5.587910 21 H 3.955025 3.022768 2.812014 2.848594 4.559932 22 C 3.061730 4.323312 4.587203 3.985735 5.728584 23 H 4.164536 4.737085 4.901820 4.196785 6.177493 24 H 2.918928 5.244961 5.457570 5.024040 6.636592 25 C 3.046240 4.328007 4.936075 3.896898 5.477210 26 H 3.943162 4.002800 4.679781 3.335956 5.069659 27 H 3.592724 5.422866 6.033564 4.943885 6.530718 28 C 2.209065 4.105657 4.881172 3.997009 4.975897 29 H 3.071377 3.732816 4.678085 3.574926 4.337712 30 H 2.453189 5.160492 5.951523 5.074261 5.922133 11 12 13 14 15 11 H 0.000000 12 H 1.770320 0.000000 13 C 2.185011 2.174571 0.000000 14 H 2.476840 2.544275 1.105333 0.000000 15 H 2.550240 3.090192 1.106699 1.769472 0.000000 16 C 3.497582 2.754237 1.539841 2.179569 2.179472 17 H 3.932552 2.826629 2.186897 2.389183 3.062128 18 H 4.324197 3.824150 2.178199 2.643945 2.379532 19 C 5.489973 5.249185 5.313297 6.411157 5.222275 20 H 6.301981 5.851948 6.161142 7.242624 6.188210 21 H 5.048164 5.034706 5.306227 6.370427 5.199481 22 C 6.348791 6.346789 5.923647 7.020174 5.567463 23 H 6.637752 6.871863 6.486448 7.564567 6.033071 24 H 7.331808 7.165335 6.779949 7.875581 6.479865 25 C 6.109844 6.227281 5.283310 6.322955 4.746756 26 H 5.539399 5.955166 4.887269 5.883900 4.191626 27 H 7.142158 7.298450 6.225141 7.224078 5.612669 28 C 5.792603 5.602431 4.490405 5.480315 4.115370 29 H 5.095087 5.061035 3.631772 4.559842 3.137049 30 H 6.761792 6.508029 5.260231 6.164240 4.873873 16 17 18 19 20 16 C 0.000000 17 H 1.108776 0.000000 18 H 1.112613 1.767399 0.000000 19 C 5.051169 5.851032 5.478183 0.000000 20 H 5.754828 6.431165 6.222630 1.106092 0.000000 21 H 5.345622 6.151732 5.891260 1.104677 1.772285 22 C 5.653749 6.583724 5.798516 1.562566 2.196092 23 H 6.434584 7.405526 6.604813 2.185827 2.770579 24 H 6.315629 7.177367 6.399183 2.171182 2.292565 25 C 4.990787 6.006681 4.874855 2.656269 3.488727 26 H 4.911976 5.994089 4.820123 3.062622 4.062888 27 H 5.879763 6.886802 5.612761 3.551003 4.227011 28 C 3.836746 4.777852 3.578919 3.148547 3.890465 29 H 3.140316 4.164315 2.773459 3.731035 4.612114 30 H 4.439724 5.288789 3.956145 4.055344 4.650090 21 22 23 24 25 21 H 0.000000 22 C 2.214022 0.000000 23 H 2.347095 1.103982 0.000000 24 H 3.000106 1.107096 1.771088 0.000000 25 C 3.269480 1.552499 2.169963 2.167760 0.000000 26 H 3.333178 2.173295 2.379924 3.049608 1.105299 27 H 4.192430 2.160063 2.552452 2.357812 1.104704 28 C 3.929236 2.668409 3.569476 3.063084 1.567663 29 H 4.298115 3.420099 4.173486 4.022677 2.188092 30 H 4.923970 3.377122 4.267455 3.479493 2.218015 26 27 28 29 30 26 H 0.000000 27 H 1.773872 0.000000 28 C 2.173001 2.184458 0.000000 29 H 2.254078 2.850952 1.106839 0.000000 30 H 2.926502 2.317358 1.101594 1.768155 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 -0.525663 0.456615 0.539422 2 6 0 0.840190 0.441201 0.791327 3 6 0 -1.101112 -0.739799 0.960090 4 1 0 -0.823492 -1.246886 1.881391 5 6 0 1.209396 -0.957112 0.908057 6 1 0 1.834330 -1.289931 1.723704 7 6 0 -1.270862 1.506823 -0.219117 8 1 0 -1.183598 2.483318 0.297665 9 1 0 -0.801045 1.648778 -1.214353 10 6 0 -2.747817 1.112220 -0.381081 11 1 0 -3.241203 1.769071 -1.119186 12 1 0 -3.282806 1.263564 0.576917 13 6 0 -2.862421 -0.360117 -0.807168 14 1 0 -3.917231 -0.611713 -1.021262 15 1 0 -2.308400 -0.518530 -1.752022 16 6 0 -2.311608 -1.297022 0.283669 17 1 0 -3.099241 -1.520232 1.031463 18 1 0 -2.048658 -2.277844 -0.171034 19 6 0 1.965207 1.374506 0.577111 20 1 0 2.480505 1.640235 1.519073 21 1 0 1.618766 2.322911 0.128983 22 6 0 2.960874 0.635290 -0.373583 23 1 0 3.384165 1.365194 -1.085511 24 1 0 3.805781 0.272395 0.242940 25 6 0 2.403568 -0.568232 -1.180551 26 1 0 1.858140 -0.179490 -2.059798 27 1 0 3.266865 -1.138574 -1.567588 28 6 0 1.448048 -1.561999 -0.434243 29 1 0 0.518496 -1.668343 -1.025612 30 1 0 1.891832 -2.568158 -0.369372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7602499 0.6547013 0.5804026 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 415.5115286386 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002236 0.001221 0.004791 Ang= 0.62 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) = 0.916973472839E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0021 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 -0.003206480 0.009824317 -0.005316905 2 6 0.007939176 -0.018246511 0.006185910 3 6 -0.000990354 -0.006384288 0.005069723 4 1 0.000508234 0.000586588 0.000096582 5 6 0.001655762 0.014282613 -0.002267431 6 1 -0.000852951 -0.000810539 0.000220141 7 6 -0.001616479 0.000724410 -0.000797659 8 1 -0.000232642 -0.000488924 0.000182959 9 1 -0.000185783 -0.000017242 0.000044397 10 6 -0.000163699 -0.000010944 -0.000939857 11 1 0.000244527 -0.000311053 -0.000058459 12 1 0.000112658 0.000119494 -0.000273459 13 6 -0.002213011 0.000145064 0.000477653 14 1 0.000250139 -0.000036050 0.000010028 15 1 0.000116542 0.000180715 0.000264342 16 6 -0.000065668 -0.001189554 -0.002719673 17 1 -0.000150491 0.000830417 -0.000061266 18 1 -0.000419804 0.000371294 0.000484549 19 6 -0.000565623 -0.000570003 -0.000710745 20 1 -0.000166473 0.000227911 -0.000040205 21 1 0.000138266 -0.000016340 -0.000194140 22 6 0.000516745 -0.001078584 0.001458294 23 1 -0.000137029 0.000044374 -0.000079150 24 1 -0.000064568 -0.000070418 -0.000057927 25 6 0.000582196 0.000144931 -0.000852850 26 1 -0.000135314 0.000506043 0.000209530 27 1 -0.000184214 -0.000166785 -0.000643898 28 6 -0.001677281 0.001782827 -0.000420419 29 1 0.000443949 -0.000833985 0.000043144 30 1 0.000519667 0.000460223 0.000686789 ------------------------------------------------------------------- Cartesian Forces: Max 0.018246511 RMS 0.003137873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011848660 RMS 0.001460765 Search for a saddle point. Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03156 -0.00073 0.00255 0.00425 0.00755 Eigenvalues --- 0.01105 0.01389 0.01728 0.02028 0.02400 Eigenvalues --- 0.02820 0.03009 0.03061 0.03090 0.03161 Eigenvalues --- 0.03177 0.03301 0.03375 0.03444 0.03522 Eigenvalues --- 0.03646 0.04208 0.04301 0.04494 0.04659 Eigenvalues --- 0.05510 0.06040 0.06584 0.06700 0.06847 Eigenvalues --- 0.06862 0.07088 0.07334 0.07351 0.07428 Eigenvalues --- 0.07626 0.07643 0.07875 0.08743 0.09275 Eigenvalues --- 0.09594 0.09625 0.09879 0.10609 0.12643 Eigenvalues --- 0.13125 0.14574 0.15087 0.15982 0.16939 Eigenvalues --- 0.17430 0.23523 0.24250 0.24648 0.24729 Eigenvalues --- 0.25053 0.25282 0.25384 0.25405 0.25417 Eigenvalues --- 0.25446 0.25453 0.25478 0.25644 0.26329 Eigenvalues --- 0.26385 0.27165 0.27447 0.27542 0.30699 Eigenvalues --- 0.31602 0.32150 0.32968 0.34699 0.34835 Eigenvalues --- 0.35321 0.35580 0.40284 0.41537 0.41931 Eigenvalues --- 0.49250 0.50233 0.68244 1.42410 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D10 D9 1 0.33293 0.24677 -0.22897 -0.20794 -0.20749 D6 D18 D16 D32 D28 1 0.20134 0.18865 0.18786 -0.18219 -0.16372 RFO step: Lambda0=7.406184434D-05 Lambda=-2.71307012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10711238 RMS(Int)= 0.00746753 Iteration 2 RMS(Cart)= 0.00894521 RMS(Int)= 0.00113823 Iteration 3 RMS(Cart)= 0.00006294 RMS(Int)= 0.00113643 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00113643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62478 0.00828 0.00000 0.00700 0.00700 2.63178 R2 2.63175 0.00679 0.00000 0.06830 0.06896 2.70071 R3 2.82427 0.00209 0.00000 -0.00563 -0.00554 2.81873 R4 2.74187 -0.01185 0.00000 -0.07321 -0.07322 2.66865 R5 2.79182 0.00039 0.00000 0.01139 0.01120 2.80301 R6 2.05538 -0.00002 0.00000 -0.00465 -0.00465 2.05073 R7 2.82408 0.00230 0.00000 0.00111 0.00121 2.82529 R8 2.04107 -0.00012 0.00000 0.00335 0.00335 2.04442 R9 2.81855 0.00029 0.00000 0.00481 0.00473 2.82328 R10 2.09429 -0.00038 0.00000 0.00020 0.00020 2.09449 R11 2.09698 -0.00013 0.00000 0.00082 0.00082 2.09780 R12 2.90510 0.00050 0.00000 0.00130 0.00078 2.90589 R13 2.08700 -0.00022 0.00000 -0.00016 -0.00016 2.08684 R14 2.09315 -0.00026 0.00000 -0.00207 -0.00207 2.09108 R15 2.90456 -0.00020 0.00000 -0.00079 -0.00030 2.90426 R16 2.08878 -0.00022 0.00000 -0.00268 -0.00268 2.08610 R17 2.09136 -0.00018 0.00000 0.00090 0.00090 2.09226 R18 2.90988 0.00034 0.00000 -0.00752 -0.00829 2.90159 R19 2.09528 -0.00009 0.00000 0.00501 0.00501 2.10030 R20 2.10253 -0.00062 0.00000 -0.00753 -0.00753 2.09500 R21 2.09021 -0.00002 0.00000 -0.00024 -0.00024 2.08997 R22 2.08754 0.00004 0.00000 -0.00089 -0.00089 2.08665 R23 2.95282 -0.00103 0.00000 0.00080 0.00076 2.95358 R24 2.08622 0.00003 0.00000 0.00106 0.00106 2.08729 R25 2.09211 -0.00007 0.00000 -0.00218 -0.00218 2.08993 R26 2.93380 -0.00164 0.00000 -0.00165 -0.00147 2.93233 R27 2.08871 0.00000 0.00000 0.00043 0.00043 2.08914 R28 2.08759 0.00008 0.00000 -0.00086 -0.00086 2.08673 R29 2.96245 -0.00088 0.00000 0.00130 0.00143 2.96389 R30 2.09162 -0.00020 0.00000 -0.00369 -0.00369 2.08793 R31 2.08171 -0.00005 0.00000 0.00206 0.00206 2.08378 A1 1.91985 -0.00059 0.00000 -0.06856 -0.06672 1.85312 A2 2.20206 0.00208 0.00000 0.05749 0.05909 2.26115 A3 2.15431 -0.00145 0.00000 0.01071 0.00722 2.16152 A4 1.84992 0.00586 0.00000 0.06569 0.06580 1.91572 A5 2.36816 -0.00440 0.00000 -0.04710 -0.04718 2.32098 A6 2.01166 -0.00154 0.00000 -0.01803 -0.01794 1.99371 A7 2.15425 -0.00012 0.00000 -0.00550 -0.00296 2.15130 A8 2.11565 -0.00137 0.00000 -0.02561 -0.03018 2.08547 A9 2.00018 0.00140 0.00000 0.02951 0.03149 2.03166 A10 2.10012 0.00050 0.00000 0.02847 0.02864 2.12876 A11 1.93816 0.00062 0.00000 -0.00460 -0.00491 1.93325 A12 2.05113 -0.00013 0.00000 -0.00495 -0.00527 2.04586 A13 1.92115 -0.00024 0.00000 -0.00914 -0.00747 1.91368 A14 1.91133 -0.00036 0.00000 -0.00236 -0.00079 1.91054 A15 1.93065 0.00106 0.00000 0.01855 0.01339 1.94405 A16 1.84644 0.00030 0.00000 0.00274 0.00202 1.84846 A17 1.92937 -0.00039 0.00000 -0.00571 -0.00424 1.92514 A18 1.92315 -0.00040 0.00000 -0.00500 -0.00359 1.91956 A19 1.92512 -0.00016 0.00000 -0.00414 -0.00219 1.92293 A20 1.91542 -0.00032 0.00000 -0.00198 -0.00237 1.91304 A21 1.92487 0.00079 0.00000 0.00822 0.00560 1.93047 A22 1.85563 0.00017 0.00000 0.00079 0.00038 1.85600 A23 1.92959 -0.00027 0.00000 -0.00462 -0.00383 1.92577 A24 1.91201 -0.00024 0.00000 0.00142 0.00219 1.91421 A25 1.92079 -0.00004 0.00000 0.00924 0.01019 1.93098 A26 1.91396 -0.00022 0.00000 -0.00047 0.00151 1.91547 A27 1.93883 0.00043 0.00000 -0.01627 -0.02134 1.91749 A28 1.85436 0.00012 0.00000 0.00311 0.00230 1.85666 A29 1.91779 -0.00003 0.00000 0.00865 0.01142 1.92921 A30 1.91627 -0.00028 0.00000 -0.00335 -0.00312 1.91315 A31 1.96440 0.00119 0.00000 -0.00690 -0.01330 1.95111 A32 1.92324 -0.00048 0.00000 -0.01083 -0.00851 1.91473 A33 1.89890 -0.00025 0.00000 0.00815 0.00951 1.90841 A34 1.92427 -0.00081 0.00000 -0.01320 -0.01262 1.91165 A35 1.90858 0.00001 0.00000 0.01769 0.02046 1.92904 A36 1.84008 0.00029 0.00000 0.00661 0.00589 1.84598 A37 1.96389 -0.00090 0.00000 -0.00794 -0.00783 1.95607 A38 1.94161 0.00012 0.00000 0.00158 0.00166 1.94327 A39 1.84896 0.00143 0.00000 0.01075 0.01039 1.85934 A40 1.86013 0.00016 0.00000 -0.00170 -0.00176 1.85837 A41 1.91233 -0.00015 0.00000 -0.00160 -0.00140 1.91093 A42 1.93818 -0.00070 0.00000 -0.00127 -0.00127 1.93691 A43 1.90064 0.00057 0.00000 -0.00562 -0.00565 1.89499 A44 1.87816 -0.00009 0.00000 0.00647 0.00648 1.88464 A45 2.04232 -0.00080 0.00000 -0.00430 -0.00430 2.03803 A46 1.85795 -0.00006 0.00000 0.00146 0.00147 1.85942 A47 1.89123 -0.00020 0.00000 -0.00055 -0.00059 1.89065 A48 1.88527 0.00063 0.00000 0.00319 0.00318 1.88844 A49 1.89439 0.00111 0.00000 -0.00290 -0.00288 1.89151 A50 1.87739 0.00025 0.00000 0.01155 0.01148 1.88887 A51 2.05192 -0.00240 0.00000 -0.01342 -0.01331 2.03861 A52 1.86347 -0.00039 0.00000 -0.00311 -0.00310 1.86037 A53 1.87641 0.00042 0.00000 0.00625 0.00617 1.88258 A54 1.89213 0.00113 0.00000 0.00218 0.00218 1.89431 A55 1.84302 0.00112 0.00000 0.00723 0.00706 1.85008 A56 1.96646 -0.00077 0.00000 0.00340 0.00330 1.96976 A57 1.96263 0.00006 0.00000 -0.01110 -0.01100 1.95163 A58 1.89488 0.00052 0.00000 0.00729 0.00742 1.90230 A59 1.94066 -0.00111 0.00000 -0.00902 -0.00911 1.93154 A60 1.85671 0.00015 0.00000 0.00242 0.00243 1.85915 D1 0.37271 0.00084 0.00000 0.01616 0.01586 0.38857 D2 3.13510 0.00095 0.00000 0.02204 0.02133 -3.12676 D3 -2.64506 0.00067 0.00000 0.02000 0.02072 -2.62434 D4 0.11733 0.00078 0.00000 0.02589 0.02619 0.14352 D5 0.70318 -0.00042 0.00000 -0.00053 -0.00163 0.70155 D6 -2.62110 -0.00085 0.00000 -0.00860 -0.00944 -2.63054 D7 -2.55817 0.00004 0.00000 -0.00004 -0.00129 -2.55946 D8 0.40074 -0.00039 0.00000 -0.00811 -0.00910 0.39164 D9 -1.08389 0.00010 0.00000 -0.16281 -0.16362 -1.24750 D10 0.93906 0.00011 0.00000 -0.16609 -0.16587 0.77319 D11 3.06198 0.00005 0.00000 -0.16188 -0.16215 2.89983 D12 2.19723 -0.00020 0.00000 -0.15398 -0.15419 2.04303 D13 -2.06301 -0.00019 0.00000 -0.15725 -0.15645 -2.21946 D14 0.05991 -0.00025 0.00000 -0.15304 -0.15272 -0.09281 D15 -2.32846 -0.00005 0.00000 -0.00510 -0.00469 -2.33315 D16 1.45874 -0.00145 0.00000 -0.02953 -0.02930 1.42943 D17 1.10313 0.00100 0.00000 0.00235 0.00257 1.10570 D18 -1.39286 -0.00040 0.00000 -0.02208 -0.02204 -1.41490 D19 2.11812 -0.00072 0.00000 0.00400 0.00406 2.12218 D20 0.03222 -0.00039 0.00000 0.01049 0.01046 0.04269 D21 -2.07585 -0.00050 0.00000 0.00445 0.00452 -2.07133 D22 -1.42788 0.00043 0.00000 0.02202 0.02214 -1.40574 D23 2.76940 0.00076 0.00000 0.02851 0.02854 2.79795 D24 0.66133 0.00065 0.00000 0.02247 0.02260 0.68393 D25 -0.07380 -0.00004 0.00000 0.18441 0.18279 0.10900 D26 -2.22948 0.00051 0.00000 0.21452 0.21427 -2.01521 D27 2.04434 0.00057 0.00000 0.20793 0.20654 2.25088 D28 2.90026 -0.00056 0.00000 0.17412 0.17262 3.07288 D29 0.74458 -0.00001 0.00000 0.20423 0.20410 0.94867 D30 -1.26479 0.00005 0.00000 0.19764 0.19637 -1.06842 D31 0.85380 0.00173 0.00000 0.03213 0.03229 0.88609 D32 -1.21185 0.00082 0.00000 0.01693 0.01695 -1.19490 D33 2.97312 0.00114 0.00000 0.01936 0.01937 2.99249 D34 -1.66216 0.00013 0.00000 -0.00520 -0.00490 -1.66706 D35 2.55537 -0.00078 0.00000 -0.02040 -0.02024 2.53513 D36 0.45716 -0.00046 0.00000 -0.01797 -0.01782 0.43933 D37 -2.92728 0.00016 0.00000 0.13363 0.13363 -2.79365 D38 1.31710 0.00024 0.00000 0.13628 0.13586 1.45297 D39 -0.79090 0.00025 0.00000 0.13056 0.13109 -0.65981 D40 1.22341 0.00002 0.00000 0.13649 0.13690 1.36031 D41 -0.81540 0.00010 0.00000 0.13914 0.13913 -0.67626 D42 -2.92340 0.00010 0.00000 0.13341 0.13436 -2.78904 D43 -0.81134 0.00013 0.00000 0.13956 0.13910 -0.67224 D44 -2.85014 0.00021 0.00000 0.14222 0.14133 -2.70881 D45 1.32505 0.00022 0.00000 0.13649 0.13656 1.46160 D46 -3.04234 -0.00008 0.00000 0.04732 0.04540 -2.99693 D47 -1.00848 -0.00008 0.00000 0.05619 0.05511 -0.95337 D48 1.11292 -0.00029 0.00000 0.04100 0.03848 1.15139 D49 -0.90859 0.00008 0.00000 0.04455 0.04383 -0.86475 D50 1.12527 0.00008 0.00000 0.05342 0.05354 1.17881 D51 -3.03652 -0.00014 0.00000 0.03822 0.03691 -2.99961 D52 1.13081 -0.00002 0.00000 0.04365 0.04336 1.17417 D53 -3.11851 -0.00002 0.00000 0.05252 0.05306 -3.06545 D54 -0.99712 -0.00024 0.00000 0.03733 0.03643 -0.96069 D55 -0.65944 0.00037 0.00000 -0.18788 -0.18849 -0.84792 D56 1.49567 0.00000 0.00000 -0.21669 -0.21761 1.27806 D57 -2.77205 -0.00011 0.00000 -0.20598 -0.20596 -2.97801 D58 -2.78911 0.00016 0.00000 -0.19458 -0.19472 -2.98383 D59 -0.63400 -0.00021 0.00000 -0.22338 -0.22385 -0.85785 D60 1.38146 -0.00032 0.00000 -0.21267 -0.21219 1.16927 D61 1.46060 0.00019 0.00000 -0.20143 -0.20236 1.25824 D62 -2.66748 -0.00018 0.00000 -0.23024 -0.23149 -2.89896 D63 -0.65201 -0.00029 0.00000 -0.21953 -0.21984 -0.87185 D64 2.47364 0.00049 0.00000 -0.02412 -0.02414 2.44950 D65 -1.80227 0.00067 0.00000 -0.02187 -0.02191 -1.82418 D66 0.32256 0.00088 0.00000 -0.01549 -0.01554 0.30702 D67 -1.68686 0.00017 0.00000 -0.02813 -0.02814 -1.71500 D68 0.32041 0.00035 0.00000 -0.02589 -0.02591 0.29450 D69 2.44523 0.00056 0.00000 -0.01950 -0.01954 2.42570 D70 0.36335 -0.00014 0.00000 -0.03197 -0.03192 0.33143 D71 2.37062 0.00004 0.00000 -0.02973 -0.02969 2.34093 D72 -1.78774 0.00024 0.00000 -0.02335 -0.02332 -1.81106 D73 1.40275 0.00022 0.00000 0.02562 0.02566 1.42841 D74 -2.87028 0.00046 0.00000 0.02651 0.02652 -2.84376 D75 -0.73027 0.00047 0.00000 0.02938 0.02932 -0.70095 D76 -0.75315 0.00020 0.00000 0.03679 0.03683 -0.71632 D77 1.25701 0.00044 0.00000 0.03768 0.03769 1.29470 D78 -2.88617 0.00045 0.00000 0.04055 0.04048 -2.84568 D79 -2.75932 0.00005 0.00000 0.03371 0.03375 -2.72556 D80 -0.74915 0.00029 0.00000 0.03460 0.03461 -0.71454 D81 1.39085 0.00030 0.00000 0.03747 0.03741 1.42826 D82 0.10457 0.00103 0.00000 -0.01626 -0.01620 0.08837 D83 2.21744 0.00102 0.00000 -0.00435 -0.00425 2.21319 D84 -2.02892 0.00089 0.00000 -0.00216 -0.00207 -2.03099 D85 -2.03764 0.00090 0.00000 -0.00801 -0.00800 -2.04564 D86 0.07523 0.00089 0.00000 0.00391 0.00394 0.07917 D87 2.11205 0.00076 0.00000 0.00610 0.00612 2.11818 D88 2.23703 0.00057 0.00000 -0.00868 -0.00867 2.22836 D89 -1.93328 0.00056 0.00000 0.00323 0.00327 -1.93001 D90 0.10354 0.00043 0.00000 0.00542 0.00545 0.10900 Item Value Threshold Converged? Maximum Force 0.011849 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.517740 0.001800 NO RMS Displacement 0.107777 0.001200 NO Predicted change in Energy=-2.556376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642809 0.343494 0.535012 2 6 0 0.706992 0.373064 0.876656 3 6 0 -1.157335 -0.885841 1.051229 4 1 0 -0.877859 -1.288085 2.019606 5 6 0 1.169173 -0.940650 1.110805 6 1 0 1.771449 -1.190641 1.974047 7 6 0 -1.422936 1.270459 -0.335061 8 1 0 -1.555820 2.242421 0.180778 9 1 0 -0.842090 1.491103 -1.254989 10 6 0 -2.789946 0.672762 -0.707421 11 1 0 -3.193457 1.174634 -1.604529 12 1 0 -3.513254 0.863659 0.107953 13 6 0 -2.670884 -0.840190 -0.949841 14 1 0 -3.613272 -1.244001 -1.359076 15 1 0 -1.890618 -1.036955 -1.710307 16 6 0 -2.304338 -1.551308 0.360723 17 1 0 -3.188394 -1.568224 1.034098 18 1 0 -2.051318 -2.613516 0.169020 19 6 0 1.785144 1.366972 0.653304 20 1 0 2.234902 1.712718 1.602688 21 1 0 1.401878 2.267537 0.142066 22 6 0 2.875092 0.654190 -0.210886 23 1 0 3.258708 1.373216 -0.956446 24 1 0 3.725040 0.403135 0.450681 25 6 0 2.442741 -0.636727 -0.955499 26 1 0 1.927914 -0.344646 -1.889219 27 1 0 3.353759 -1.183838 -1.255629 28 6 0 1.503530 -1.621842 -0.176155 29 1 0 0.612290 -1.833433 -0.793970 30 1 0 2.006305 -2.588970 -0.009431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392680 0.000000 3 C 1.429154 2.256332 0.000000 4 H 2.218404 2.564665 1.085201 0.000000 5 C 2.294307 1.412190 2.327916 2.266489 0.000000 6 H 3.202036 2.186895 3.085818 2.651491 1.081859 7 C 1.491606 2.609631 2.577203 3.519618 3.701157 8 H 2.136585 3.016465 3.271468 4.037994 4.292142 9 H 2.135609 2.862443 3.326843 4.295130 3.944057 10 C 2.502450 3.850675 2.861383 3.864929 4.645823 11 H 3.431361 4.691726 3.929937 4.955939 5.556978 12 H 2.948289 4.317646 3.082349 3.902528 5.117262 13 C 2.778306 4.027173 2.509421 3.497594 4.359174 14 H 3.864112 5.126215 3.459693 4.347404 5.391115 15 H 2.916183 3.927863 2.861227 3.873112 4.162964 16 C 2.526130 3.610749 1.495079 2.203639 3.605664 17 H 3.222383 4.355160 2.142694 2.527504 4.403194 18 H 3.295718 4.126583 2.135968 2.560945 3.749267 19 C 2.637509 1.483290 3.727156 4.000962 2.431841 20 H 3.360941 2.157847 4.308583 4.343722 2.901395 21 H 2.834977 2.147445 4.161723 4.622208 3.359327 22 C 3.609504 2.441810 4.497232 4.778302 2.683383 23 H 4.301931 3.297244 5.351218 5.748965 3.740810 24 H 4.369070 3.048109 5.085244 5.148634 2.962090 25 C 3.564137 2.718325 4.129112 4.505763 2.446213 26 H 3.599868 3.107381 4.296264 4.903198 3.151357 27 H 4.638070 3.738443 5.075467 5.352067 3.229793 28 C 2.995843 2.392181 3.021320 3.256343 1.494016 29 H 2.842618 2.769222 2.726585 3.230195 2.176086 30 H 3.989182 3.353656 3.746234 3.758683 2.161638 6 7 8 9 10 6 H 0.000000 7 C 4.646837 0.000000 8 H 5.106119 1.108358 0.000000 9 H 4.944595 1.110106 1.770683 0.000000 10 C 5.609713 1.537729 2.185359 2.182580 0.000000 11 H 6.561328 2.180705 2.647517 2.398178 1.104309 12 H 5.969133 2.175127 2.395379 3.063726 1.106550 13 C 5.329753 2.527878 3.467587 2.978679 1.536869 14 H 6.333070 3.488364 4.331212 3.895006 2.185520 15 H 5.197001 2.726571 3.800342 2.774491 2.176627 16 C 4.398289 3.036997 3.871052 3.742320 2.514604 17 H 5.062225 3.612417 4.232549 4.483808 2.865949 18 H 4.460521 3.966639 4.881166 4.509760 3.480423 19 C 2.878530 3.358267 3.485933 3.249515 4.823375 20 H 2.963476 4.162961 4.083135 4.205153 5.627363 21 H 3.930870 3.033379 2.958058 2.754996 4.564682 22 C 3.065185 4.343760 4.723226 3.950698 5.686787 23 H 4.168104 4.723820 5.022796 4.113340 6.094167 24 H 2.945722 5.279328 5.598509 4.995164 6.622609 25 C 3.056091 4.354970 5.056591 3.925235 5.399752 26 H 3.957905 4.031398 4.807723 3.383067 4.968900 27 H 3.596464 5.448655 6.156824 4.975988 6.441476 28 C 2.209318 4.117628 4.941614 4.044285 4.897079 29 H 3.068999 3.739905 4.718413 3.657909 4.226549 30 H 2.438169 5.173097 6.005602 5.129500 5.842098 11 12 13 14 15 11 H 0.000000 12 H 1.769625 0.000000 13 C 2.182021 2.175227 0.000000 14 H 2.467040 2.569904 1.103916 0.000000 15 H 2.568989 3.090526 1.107177 1.770245 0.000000 16 C 3.476134 2.712459 1.535455 2.182991 2.173681 17 H 3.806001 2.622466 2.175743 2.452126 3.081919 18 H 4.335902 3.772497 2.186412 2.578827 2.458300 19 C 5.470033 5.350117 5.224732 6.325326 4.987659 20 H 6.327942 5.999703 6.090935 7.191340 5.962932 21 H 5.036083 5.111806 5.238093 6.303654 5.019112 22 C 6.248231 6.399727 5.791121 6.857137 5.274488 23 H 6.487671 6.874014 6.329240 7.364513 5.735224 24 H 7.258423 7.261023 6.664471 7.735574 6.187030 25 C 5.955585 6.233455 5.117675 6.099750 4.416777 26 H 5.349551 5.920727 4.719846 5.638673 3.884905 27 H 6.967794 7.294345 6.042179 6.968058 5.266099 28 C 5.649975 5.605939 4.316863 5.265333 3.770405 29 H 4.918250 5.010777 3.433666 4.303736 2.781833 30 H 6.614120 6.511525 5.081211 5.933813 4.526338 16 17 18 19 20 16 C 0.000000 17 H 1.111428 0.000000 18 H 1.108628 1.770293 0.000000 19 C 5.032477 5.787612 5.549528 0.000000 20 H 5.727220 6.363962 6.256468 1.105963 0.000000 21 H 5.326108 6.048089 5.979128 1.104208 1.770642 22 C 5.658397 6.576851 5.923829 1.562968 2.195308 23 H 6.421469 7.360669 6.734767 2.182367 2.777158 24 H 6.338876 7.212641 6.522716 2.175600 2.294044 25 C 5.010355 6.044490 5.036745 2.652450 3.479571 26 H 4.942695 6.018266 5.021793 3.068296 4.064529 27 H 5.895905 6.941928 5.769615 3.551227 4.220409 28 C 3.846177 4.845795 3.706684 3.114533 3.849478 29 H 3.149544 4.225797 2.937803 3.703078 4.577339 30 H 4.449203 5.395903 4.061619 4.017164 4.599533 21 22 23 24 25 21 H 0.000000 22 C 2.213103 0.000000 23 H 2.335456 1.104545 0.000000 24 H 2.994716 1.105944 1.771590 0.000000 25 C 3.274568 1.551722 2.169257 2.168628 0.000000 26 H 3.350572 2.170626 2.364768 3.043677 1.105527 27 H 4.204210 2.167708 2.576252 2.359624 1.104247 28 C 3.903699 2.657576 3.558072 3.070596 1.568421 29 H 4.279903 3.412994 4.160833 4.029964 2.192886 30 H 4.896320 3.363549 4.261956 3.481156 2.212865 26 27 28 29 30 26 H 0.000000 27 H 1.771641 0.000000 28 C 2.178513 2.186426 0.000000 29 H 2.268684 2.854953 1.104888 0.000000 30 H 2.928607 2.311501 1.102686 1.769073 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 -0.533181 0.492664 0.570470 2 6 0 0.834016 0.397486 0.818002 3 6 0 -1.104160 -0.741754 1.009420 4 1 0 -0.794583 -1.251645 1.915971 5 6 0 1.210862 -0.960977 0.900751 6 1 0 1.846371 -1.331828 1.693856 7 6 0 -1.295635 1.548695 -0.156409 8 1 0 -1.322667 2.474520 0.452339 9 1 0 -0.759492 1.814795 -1.091330 10 6 0 -2.724275 1.083684 -0.484073 11 1 0 -3.145338 1.694295 -1.302216 12 1 0 -3.378138 1.245924 0.393762 13 6 0 -2.733995 -0.404272 -0.868595 14 1 0 -3.727933 -0.702292 -1.245293 15 1 0 -2.020400 -0.581413 -1.696391 16 6 0 -2.339090 -1.259142 0.344199 17 1 0 -3.177435 -1.278920 1.073623 18 1 0 -2.178663 -2.313367 0.041000 19 6 0 1.966937 1.331917 0.609483 20 1 0 2.500554 1.555065 1.552145 21 1 0 1.620235 2.300757 0.208956 22 6 0 2.943661 0.630858 -0.389214 23 1 0 3.331752 1.389010 -1.092499 24 1 0 3.812778 0.261012 0.186080 25 6 0 2.369874 -0.551520 -1.214194 26 1 0 1.820061 -0.138205 -2.079681 27 1 0 3.216671 -1.128952 -1.625131 28 6 0 1.411158 -1.539121 -0.462229 29 1 0 0.469222 -1.630072 -1.032546 30 1 0 1.849972 -2.549780 -0.418311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7344083 0.6607909 0.5921669 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 416.0570365319 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000902 0.002348 0.000551 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.924138062071E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0021 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 -0.009429716 -0.024880016 0.011365317 2 6 0.000916986 0.017750132 -0.003181481 3 6 0.004065980 0.020505633 -0.009333134 4 1 -0.001041290 0.000733920 -0.000931099 5 6 0.004566129 -0.012889689 0.001089526 6 1 0.000093720 0.000349303 -0.000335544 7 6 0.002384221 -0.000314798 0.000585076 8 1 -0.000095002 0.000085027 0.000003052 9 1 -0.000027524 0.000005091 0.000204576 10 6 -0.000271170 0.000094840 -0.001506614 11 1 0.000171070 0.000140205 -0.000013656 12 1 -0.000433791 0.000018843 -0.000115525 13 6 -0.001199514 0.000471822 -0.000560779 14 1 -0.000161268 0.000121830 0.000375770 15 1 -0.000269226 0.000091345 -0.000415015 16 6 0.000882648 -0.001380748 0.002049795 17 1 0.000510809 -0.000444157 0.000226191 18 1 -0.000345098 -0.000283956 -0.000644969 19 6 0.000729213 0.002228182 0.000903700 20 1 0.000153966 0.000509641 -0.000035488 21 1 0.000033433 -0.000197163 -0.000311094 22 6 -0.000380145 -0.000353442 0.000371553 23 1 0.000255254 -0.000126514 0.000090566 24 1 -0.000147791 -0.000055974 0.000321222 25 6 -0.001425555 0.000489533 0.000532259 26 1 -0.000411412 -0.000034562 0.000397224 27 1 -0.000078954 0.000221187 -0.000134620 28 6 0.000737396 -0.002442744 -0.000672080 29 1 0.000097287 -0.000562407 -0.000438361 30 1 0.000119345 0.000149634 0.000113633 ------------------------------------------------------------------- Cartesian Forces: Max 0.024880016 RMS 0.004613058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019999317 RMS 0.002156684 Search for a saddle point. Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03159 -0.00177 0.00255 0.00429 0.00753 Eigenvalues --- 0.01099 0.01379 0.01732 0.02030 0.02402 Eigenvalues --- 0.02825 0.03011 0.03061 0.03090 0.03161 Eigenvalues --- 0.03178 0.03298 0.03376 0.03444 0.03518 Eigenvalues --- 0.03647 0.04211 0.04289 0.04501 0.04656 Eigenvalues --- 0.05512 0.06043 0.06587 0.06704 0.06846 Eigenvalues --- 0.06865 0.07091 0.07334 0.07350 0.07422 Eigenvalues --- 0.07628 0.07640 0.07903 0.08790 0.09297 Eigenvalues --- 0.09598 0.09628 0.09919 0.10826 0.12603 Eigenvalues --- 0.13093 0.14687 0.15062 0.15996 0.16855 Eigenvalues --- 0.17393 0.23487 0.24227 0.24645 0.24730 Eigenvalues --- 0.25044 0.25284 0.25384 0.25405 0.25417 Eigenvalues --- 0.25446 0.25452 0.25478 0.25641 0.26327 Eigenvalues --- 0.26387 0.27160 0.27437 0.27524 0.30662 Eigenvalues --- 0.31602 0.32122 0.32874 0.34667 0.34796 Eigenvalues --- 0.35309 0.35583 0.40586 0.41495 0.41955 Eigenvalues --- 0.49218 0.50322 0.68244 1.42582 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D6 D9 1 -0.32848 -0.24544 0.21655 -0.19785 0.19398 D10 D18 D16 D28 D32 1 0.19323 -0.18909 -0.18906 0.18481 0.18349 RFO step: Lambda0=3.553618284D-04 Lambda=-4.15677306D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10758058 RMS(Int)= 0.00502920 Iteration 2 RMS(Cart)= 0.00723203 RMS(Int)= 0.00062619 Iteration 3 RMS(Cart)= 0.00002155 RMS(Int)= 0.00062596 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63178 0.00489 0.00000 -0.00100 -0.00100 2.63078 R2 2.70071 -0.02000 0.00000 -0.08619 -0.08594 2.61477 R3 2.81873 0.00057 0.00000 0.01184 0.01202 2.83075 R4 2.66865 0.01352 0.00000 0.08539 0.08544 2.75410 R5 2.80301 0.00058 0.00000 -0.01339 -0.01359 2.78942 R6 2.05073 -0.00137 0.00000 0.00200 0.00200 2.05273 R7 2.82529 0.00112 0.00000 0.00214 0.00214 2.82743 R8 2.04442 -0.00030 0.00000 -0.00599 -0.00599 2.03843 R9 2.82328 0.00054 0.00000 -0.00367 -0.00379 2.81949 R10 2.09449 0.00009 0.00000 0.00190 0.00190 2.09639 R11 2.09780 -0.00018 0.00000 -0.00305 -0.00305 2.09475 R12 2.90589 0.00028 0.00000 0.00690 0.00686 2.91275 R13 2.08684 0.00001 0.00000 -0.00022 -0.00022 2.08662 R14 2.09108 0.00020 0.00000 0.00106 0.00106 2.09214 R15 2.90426 -0.00128 0.00000 0.00402 0.00396 2.90823 R16 2.08610 -0.00005 0.00000 -0.00308 -0.00308 2.08302 R17 2.09226 0.00008 0.00000 0.00212 0.00212 2.09438 R18 2.90159 0.00039 0.00000 0.00371 0.00341 2.90500 R19 2.10030 -0.00026 0.00000 -0.00009 -0.00009 2.10021 R20 2.09500 0.00030 0.00000 -0.00421 -0.00421 2.09080 R21 2.08997 0.00019 0.00000 0.00026 0.00026 2.09022 R22 2.08665 -0.00003 0.00000 0.00031 0.00031 2.08696 R23 2.95358 0.00016 0.00000 -0.00017 -0.00023 2.95336 R24 2.08729 -0.00005 0.00000 0.00060 0.00060 2.08788 R25 2.08993 0.00009 0.00000 0.00045 0.00045 2.09038 R26 2.93233 0.00109 0.00000 0.00254 0.00274 2.93507 R27 2.08914 -0.00015 0.00000 0.00000 0.00000 2.08914 R28 2.08673 -0.00014 0.00000 0.00100 0.00100 2.08772 R29 2.96389 -0.00003 0.00000 -0.00425 -0.00415 2.95974 R30 2.08793 0.00027 0.00000 0.00234 0.00234 2.09028 R31 2.08378 -0.00006 0.00000 -0.00122 -0.00122 2.08256 A1 1.85312 0.00828 0.00000 0.06542 0.06645 1.91958 A2 2.26115 -0.00796 0.00000 -0.06878 -0.06773 2.19342 A3 2.16152 -0.00030 0.00000 0.00001 -0.00250 2.15902 A4 1.91572 0.00073 0.00000 -0.07806 -0.07783 1.83789 A5 2.32098 -0.00037 0.00000 0.05255 0.05238 2.37336 A6 1.99371 -0.00054 0.00000 0.02154 0.02163 2.01535 A7 2.15130 -0.00170 0.00000 0.01064 0.01179 2.16309 A8 2.08547 0.00403 0.00000 0.02067 0.01826 2.10373 A9 2.03166 -0.00227 0.00000 -0.03385 -0.03281 1.99886 A10 2.12876 -0.00080 0.00000 -0.01543 -0.01523 2.11354 A11 1.93325 0.00031 0.00000 -0.00029 -0.00045 1.93280 A12 2.04586 0.00018 0.00000 0.01602 0.01596 2.06182 A13 1.91368 -0.00049 0.00000 -0.00989 -0.00906 1.90462 A14 1.91054 -0.00011 0.00000 0.00174 0.00270 1.91324 A15 1.94405 0.00099 0.00000 0.01424 0.01133 1.95538 A16 1.84846 0.00012 0.00000 -0.00044 -0.00083 1.84763 A17 1.92514 -0.00053 0.00000 -0.00678 -0.00564 1.91950 A18 1.91956 -0.00002 0.00000 0.00033 0.00077 1.92033 A19 1.92293 0.00128 0.00000 0.00069 0.00191 1.92484 A20 1.91304 -0.00036 0.00000 -0.00304 -0.00237 1.91068 A21 1.93047 -0.00145 0.00000 0.00428 0.00113 1.93160 A22 1.85600 -0.00029 0.00000 -0.00357 -0.00407 1.85194 A23 1.92577 0.00024 0.00000 0.00011 0.00096 1.92672 A24 1.91421 0.00064 0.00000 0.00118 0.00222 1.91643 A25 1.93098 0.00032 0.00000 0.01189 0.01290 1.94388 A26 1.91547 0.00064 0.00000 -0.01074 -0.01071 1.90476 A27 1.91749 -0.00189 0.00000 -0.00747 -0.00946 1.90802 A28 1.85666 -0.00029 0.00000 0.00369 0.00345 1.86010 A29 1.92921 0.00143 0.00000 0.00894 0.00979 1.93900 A30 1.91315 -0.00014 0.00000 -0.00624 -0.00609 1.90707 A31 1.95111 -0.00128 0.00000 -0.03218 -0.03480 1.91630 A32 1.91473 0.00015 0.00000 -0.01223 -0.01209 1.90263 A33 1.90841 0.00084 0.00000 0.03174 0.03312 1.94153 A34 1.91165 0.00075 0.00000 0.00649 0.00670 1.91835 A35 1.92904 -0.00012 0.00000 0.00716 0.00813 1.93718 A36 1.84598 -0.00029 0.00000 0.00083 0.00050 1.84648 A37 1.95607 0.00128 0.00000 0.00718 0.00720 1.96326 A38 1.94327 -0.00029 0.00000 0.00535 0.00549 1.94876 A39 1.85934 -0.00127 0.00000 -0.01933 -0.01969 1.83966 A40 1.85837 -0.00020 0.00000 0.00131 0.00122 1.85959 A41 1.91093 -0.00011 0.00000 0.00329 0.00350 1.91443 A42 1.93691 0.00063 0.00000 0.00261 0.00261 1.93953 A43 1.89499 -0.00122 0.00000 -0.00115 -0.00110 1.89389 A44 1.88464 0.00006 0.00000 -0.00391 -0.00402 1.88061 A45 2.03803 0.00183 0.00000 0.01162 0.01170 2.04973 A46 1.85942 0.00026 0.00000 0.00014 0.00014 1.85957 A47 1.89065 -0.00002 0.00000 -0.00837 -0.00845 1.88220 A48 1.88844 -0.00103 0.00000 0.00089 0.00091 1.88935 A49 1.89151 -0.00082 0.00000 -0.00056 -0.00053 1.89098 A50 1.88887 -0.00038 0.00000 -0.01243 -0.01259 1.87628 A51 2.03861 0.00205 0.00000 0.01954 0.01976 2.05836 A52 1.86037 0.00038 0.00000 0.00208 0.00208 1.86244 A53 1.88258 -0.00011 0.00000 -0.00774 -0.00790 1.87468 A54 1.89431 -0.00122 0.00000 -0.00202 -0.00197 1.89234 A55 1.85008 -0.00173 0.00000 -0.01062 -0.01074 1.83935 A56 1.96976 0.00125 0.00000 0.00100 0.00087 1.97063 A57 1.95163 0.00001 0.00000 0.00462 0.00479 1.95642 A58 1.90230 -0.00012 0.00000 -0.00356 -0.00341 1.89889 A59 1.93154 0.00099 0.00000 0.01088 0.01079 1.94234 A60 1.85915 -0.00034 0.00000 -0.00198 -0.00199 1.85716 D1 0.38857 0.00102 0.00000 -0.00527 -0.00532 0.38325 D2 -3.12676 0.00035 0.00000 -0.02131 -0.02173 3.13469 D3 -2.62434 0.00064 0.00000 0.02144 0.02186 -2.60247 D4 0.14352 -0.00003 0.00000 0.00540 0.00545 0.14897 D5 0.70155 0.00036 0.00000 0.04556 0.04597 0.74752 D6 -2.63054 0.00052 0.00000 0.02576 0.02535 -2.60519 D7 -2.55946 -0.00005 0.00000 0.01397 0.01321 -2.54625 D8 0.39164 0.00011 0.00000 -0.00583 -0.00741 0.38423 D9 -1.24750 0.00049 0.00000 -0.15631 -0.15641 -1.40391 D10 0.77319 0.00029 0.00000 -0.16145 -0.16099 0.61220 D11 2.89983 0.00084 0.00000 -0.15046 -0.15055 2.74928 D12 2.04303 -0.00034 0.00000 -0.12818 -0.12908 1.91396 D13 -2.21946 -0.00054 0.00000 -0.13331 -0.13366 -2.35312 D14 -0.09281 0.00001 0.00000 -0.12233 -0.12322 -0.21603 D15 -2.33315 -0.00086 0.00000 0.01562 0.01611 -2.31704 D16 1.42943 -0.00048 0.00000 0.00873 0.00931 1.43875 D17 1.10570 -0.00031 0.00000 0.01611 0.01593 1.12163 D18 -1.41490 0.00007 0.00000 0.00922 0.00913 -1.40577 D19 2.12218 -0.00013 0.00000 0.03103 0.03122 2.15340 D20 0.04269 -0.00054 0.00000 0.02087 0.02094 0.06362 D21 -2.07133 -0.00034 0.00000 0.02685 0.02705 -2.04428 D22 -1.40574 -0.00061 0.00000 -0.00097 -0.00089 -1.40663 D23 2.79795 -0.00103 0.00000 -0.01112 -0.01117 2.78678 D24 0.68393 -0.00083 0.00000 -0.00514 -0.00506 0.67887 D25 0.10900 -0.00017 0.00000 0.11873 0.11901 0.22800 D26 -2.01521 -0.00038 0.00000 0.14045 0.14083 -1.87439 D27 2.25088 -0.00060 0.00000 0.12838 0.12837 2.37925 D28 3.07288 -0.00002 0.00000 0.10456 0.10443 -3.10587 D29 0.94867 -0.00023 0.00000 0.12628 0.12625 1.07492 D30 -1.06842 -0.00044 0.00000 0.11421 0.11379 -0.95463 D31 0.88609 -0.00119 0.00000 -0.03082 -0.03059 0.85550 D32 -1.19490 -0.00063 0.00000 -0.02019 -0.02007 -1.21497 D33 2.99249 -0.00108 0.00000 -0.02166 -0.02156 2.97093 D34 -1.66706 -0.00045 0.00000 -0.02532 -0.02512 -1.69219 D35 2.53513 0.00011 0.00000 -0.01470 -0.01460 2.52053 D36 0.43933 -0.00034 0.00000 -0.01616 -0.01609 0.42324 D37 -2.79365 -0.00049 0.00000 0.12853 0.12872 -2.66493 D38 1.45297 -0.00066 0.00000 0.13426 0.13395 1.58691 D39 -0.65981 -0.00029 0.00000 0.13202 0.13200 -0.52781 D40 1.36031 -0.00016 0.00000 0.13611 0.13649 1.49679 D41 -0.67626 -0.00034 0.00000 0.14183 0.14171 -0.53455 D42 -2.78904 0.00003 0.00000 0.13960 0.13976 -2.64927 D43 -0.67224 0.00002 0.00000 0.14046 0.14036 -0.53188 D44 -2.70881 -0.00016 0.00000 0.14618 0.14558 -2.56323 D45 1.46160 0.00021 0.00000 0.14395 0.14363 1.60524 D46 -2.99693 -0.00128 0.00000 -0.01429 -0.01460 -3.01154 D47 -0.95337 -0.00106 0.00000 -0.00921 -0.00928 -0.96265 D48 1.15139 -0.00202 0.00000 -0.02842 -0.02913 1.12227 D49 -0.86475 -0.00048 0.00000 -0.01044 -0.01077 -0.87552 D50 1.17881 -0.00026 0.00000 -0.00537 -0.00544 1.17337 D51 -2.99961 -0.00122 0.00000 -0.02458 -0.02529 -3.02490 D52 1.17417 -0.00031 0.00000 -0.01402 -0.01383 1.16033 D53 -3.06545 -0.00009 0.00000 -0.00894 -0.00851 -3.07396 D54 -0.96069 -0.00105 0.00000 -0.02816 -0.02836 -0.98905 D55 -0.84792 0.00019 0.00000 -0.10639 -0.10531 -0.95323 D56 1.27806 0.00006 0.00000 -0.13880 -0.13845 1.13961 D57 -2.97801 0.00009 0.00000 -0.12982 -0.12902 -3.10703 D58 -2.98383 0.00011 0.00000 -0.12227 -0.12168 -3.10551 D59 -0.85785 -0.00002 0.00000 -0.15468 -0.15482 -1.01267 D60 1.16927 0.00001 0.00000 -0.14570 -0.14540 1.02388 D61 1.25824 -0.00029 0.00000 -0.12830 -0.12798 1.13026 D62 -2.89896 -0.00043 0.00000 -0.16070 -0.16112 -3.06009 D63 -0.87185 -0.00040 0.00000 -0.15172 -0.15170 -1.02354 D64 2.44950 -0.00072 0.00000 -0.00831 -0.00825 2.44126 D65 -1.82418 -0.00101 0.00000 -0.01079 -0.01073 -1.83492 D66 0.30702 -0.00103 0.00000 -0.00462 -0.00454 0.30248 D67 -1.71500 0.00000 0.00000 -0.00935 -0.00934 -1.72434 D68 0.29450 -0.00029 0.00000 -0.01183 -0.01183 0.28267 D69 2.42570 -0.00031 0.00000 -0.00566 -0.00563 2.42007 D70 0.33143 0.00007 0.00000 -0.00418 -0.00411 0.32732 D71 2.34093 -0.00022 0.00000 -0.00665 -0.00660 2.33433 D72 -1.81106 -0.00024 0.00000 -0.00048 -0.00040 -1.81146 D73 1.42841 -0.00074 0.00000 -0.00956 -0.00948 1.41893 D74 -2.84376 -0.00093 0.00000 -0.01390 -0.01383 -2.85759 D75 -0.70095 -0.00140 0.00000 -0.01268 -0.01267 -0.71362 D76 -0.71632 -0.00043 0.00000 -0.00957 -0.00950 -0.72583 D77 1.29470 -0.00061 0.00000 -0.01391 -0.01386 1.28084 D78 -2.84568 -0.00108 0.00000 -0.01270 -0.01269 -2.85837 D79 -2.72556 -0.00019 0.00000 -0.00586 -0.00578 -2.73135 D80 -0.71454 -0.00038 0.00000 -0.01020 -0.01013 -0.72467 D81 1.42826 -0.00085 0.00000 -0.00898 -0.00897 1.41930 D82 0.08837 -0.00040 0.00000 0.00387 0.00400 0.09238 D83 2.21319 0.00001 0.00000 -0.00307 -0.00297 2.21021 D84 -2.03099 0.00010 0.00000 -0.00132 -0.00121 -2.03221 D85 -2.04564 -0.00067 0.00000 -0.00288 -0.00281 -2.04845 D86 0.07917 -0.00026 0.00000 -0.00982 -0.00978 0.06939 D87 2.11818 -0.00017 0.00000 -0.00807 -0.00802 2.11015 D88 2.22836 -0.00043 0.00000 -0.00024 -0.00015 2.22821 D89 -1.93001 -0.00002 0.00000 -0.00719 -0.00713 -1.93714 D90 0.10900 0.00007 0.00000 -0.00544 -0.00537 0.10363 Item Value Threshold Converged? Maximum Force 0.019999 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.469539 0.001800 NO RMS Displacement 0.108756 0.001200 NO Predicted change in Energy=-3.020614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643370 0.329085 0.628841 2 6 0 0.717627 0.411288 0.909932 3 6 0 -1.153650 -0.864980 1.106732 4 1 0 -0.905264 -1.285519 2.076993 5 6 0 1.154434 -0.965683 1.102760 6 1 0 1.765935 -1.243152 1.946945 7 6 0 -1.413906 1.272707 -0.242800 8 1 0 -1.661185 2.184695 0.338420 9 1 0 -0.773234 1.612249 -1.081258 10 6 0 -2.704037 0.631310 -0.790484 11 1 0 -2.984492 1.096404 -1.751875 12 1 0 -3.541223 0.834559 -0.095140 13 6 0 -2.525362 -0.887652 -0.961513 14 1 0 -3.390509 -1.338730 -1.474436 15 1 0 -1.642149 -1.079617 -1.602921 16 6 0 -2.301352 -1.531762 0.416202 17 1 0 -3.214280 -1.418708 1.039863 18 1 0 -2.134113 -2.621373 0.321847 19 6 0 1.794710 1.390663 0.665829 20 1 0 2.293359 1.712520 1.599216 21 1 0 1.410969 2.306425 0.182340 22 6 0 2.822785 0.656411 -0.254189 23 1 0 3.186704 1.371282 -1.013952 24 1 0 3.696932 0.384478 0.366747 25 6 0 2.336744 -0.619155 -0.995163 26 1 0 1.781299 -0.306484 -1.898440 27 1 0 3.233059 -1.161824 -1.345392 28 6 0 1.426432 -1.622367 -0.209060 29 1 0 0.507848 -1.806196 -0.797217 30 1 0 1.919877 -2.600377 -0.088620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392151 0.000000 3 C 1.383675 2.273603 0.000000 4 H 2.184646 2.622015 1.086257 0.000000 5 C 2.265639 1.457406 2.310284 2.300822 0.000000 6 H 3.164502 2.216194 3.061527 2.674699 1.078689 7 C 1.497967 2.571822 2.541392 3.490655 3.662962 8 H 2.136254 3.021647 3.185658 3.954294 4.293811 9 H 2.141919 2.762212 3.326963 4.288244 3.889933 10 C 2.520351 3.827219 2.870890 3.890017 4.585036 11 H 3.425995 4.610888 3.920541 4.965579 5.434322 12 H 3.029390 4.396264 3.167559 4.020095 5.169626 13 C 2.748012 3.963147 2.481884 3.466343 4.219978 14 H 3.840853 5.062070 3.448246 4.334964 5.238092 15 H 2.821837 3.755766 2.761688 3.758612 3.892887 16 C 2.501374 3.624010 1.496212 2.183557 3.568510 17 H 3.135809 4.338855 2.134779 2.534744 4.392590 18 H 3.319904 4.204201 2.159229 2.524898 3.763732 19 C 2.659427 1.476099 3.738335 4.055021 2.480570 20 H 3.388199 2.156674 4.332195 4.409954 2.952353 21 H 2.886095 2.145147 4.182055 4.675116 3.408764 22 C 3.591812 2.418047 4.469762 4.806646 2.693676 23 H 4.295859 3.274028 5.323236 5.775529 3.751266 24 H 4.348561 3.028535 5.063286 5.185946 2.971354 25 C 3.523866 2.704208 4.081819 4.515839 2.432945 26 H 3.559511 3.087645 4.237559 4.896958 3.136033 27 H 4.598598 3.726737 5.034307 5.371568 3.217546 28 C 2.965522 2.426994 2.993621 3.282729 1.492009 29 H 2.813960 2.806351 2.696570 3.244854 2.175880 30 H 3.958122 3.393028 3.726532 3.794753 2.162756 6 7 8 9 10 6 H 0.000000 7 C 4.608244 0.000000 8 H 5.107117 1.109363 0.000000 9 H 4.875521 1.108495 1.769643 0.000000 10 C 5.566666 1.541359 2.185171 2.185129 0.000000 11 H 6.459206 2.185207 2.702749 2.367590 1.104192 12 H 6.054165 2.176983 2.354864 3.039571 1.107111 13 C 5.196223 2.533581 3.446149 3.055126 1.538967 14 H 6.189013 3.499070 4.323370 3.963962 2.195470 15 H 4.923751 2.726802 3.798013 2.876332 2.171389 16 C 4.355375 3.014447 3.771992 3.802938 2.509408 17 H 5.065190 3.482856 3.986056 4.432218 2.795191 18 H 4.444188 4.000173 4.829309 4.663073 3.484543 19 C 2.929004 3.336875 3.561024 3.113800 4.789174 20 H 3.022431 4.162964 4.177436 4.074186 5.643903 21 H 3.979865 3.037965 3.078524 2.617118 4.548150 22 C 3.093584 4.281296 4.774183 3.811696 5.552837 23 H 4.197709 4.665833 5.098292 3.967834 5.941239 24 H 2.979086 5.223136 5.652522 4.856596 6.509416 25 C 3.061241 4.267618 5.061962 3.828648 5.197598 26 H 3.957849 3.929926 4.802105 3.297721 4.714367 27 H 3.605350 5.360683 6.163444 4.880126 6.226745 28 C 2.215270 4.055873 4.932224 4.007743 4.741084 29 H 3.070867 3.671534 4.682050 3.661642 4.032082 30 H 2.451383 5.112598 5.991935 5.097489 5.684803 11 12 13 14 15 11 H 0.000000 12 H 1.767281 0.000000 13 C 2.184479 2.179125 0.000000 14 H 2.484291 2.578441 1.102288 0.000000 15 H 2.561082 3.089330 1.108297 1.772120 0.000000 16 C 3.474838 2.719968 1.537257 2.190442 2.171600 17 H 3.764624 2.544079 2.182232 2.521736 3.093686 18 H 4.341121 3.754638 2.192232 2.539751 2.514712 19 C 5.364015 5.418534 5.148008 6.238334 4.802240 20 H 6.282127 6.138730 6.044692 7.145894 5.791194 21 H 4.952314 5.173741 5.196656 6.251900 4.896322 22 C 6.013412 6.368487 5.611338 6.638871 4.976796 23 H 6.221233 6.811555 6.142738 7.128529 5.447165 24 H 7.045340 7.266828 6.488415 7.522713 5.876134 25 C 5.641924 6.121587 4.869630 5.792142 4.051294 26 H 4.970145 5.734380 4.445550 5.290832 3.522081 27 H 6.627425 7.172139 5.777711 6.627186 4.882697 28 C 5.406315 5.543199 4.089336 4.988441 3.413739 29 H 4.640356 4.884821 3.173497 3.984261 2.408228 30 H 6.362817 6.451546 4.843090 5.631379 4.158587 16 17 18 19 20 16 C 0.000000 17 H 1.111383 0.000000 18 H 1.106401 1.768816 0.000000 19 C 5.037917 5.755210 5.625869 0.000000 20 H 5.747717 6.360153 6.325884 1.106099 0.000000 21 H 5.344876 6.000407 6.072089 1.104373 1.771687 22 C 5.611978 6.513589 5.970471 1.562849 2.197901 23 H 6.371166 7.278378 6.785038 2.181671 2.782653 24 H 6.297129 7.174218 6.560353 2.172626 2.291875 25 C 4.933228 5.966111 5.072667 2.663093 3.488466 26 H 4.850455 5.901396 5.061505 3.075055 4.070895 27 H 5.819774 6.879216 5.806591 3.553737 4.220854 28 C 3.780943 4.810145 3.735954 3.159020 3.891387 29 H 3.072345 4.168843 2.982746 3.743852 4.616525 30 H 4.383555 5.387892 4.074771 4.063651 4.646435 21 22 23 24 25 21 H 0.000000 22 C 2.215023 0.000000 23 H 2.336417 1.104861 0.000000 24 H 2.992242 1.106183 1.772130 0.000000 25 C 3.286730 1.553174 2.164399 2.170758 0.000000 26 H 3.360667 2.171502 2.360589 3.046006 1.105528 27 H 4.205084 2.159868 2.555117 2.353221 1.104776 28 C 3.948270 2.672951 3.564876 3.084502 1.566225 29 H 4.323056 3.423193 4.161683 4.040312 2.189317 30 H 4.940558 3.383685 4.270265 3.503518 2.218296 26 27 28 29 30 26 H 0.000000 27 H 1.773436 0.000000 28 C 2.170595 2.183404 0.000000 29 H 2.254663 2.853504 1.106128 0.000000 30 H 2.925166 2.318051 1.102042 1.768236 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 -0.524677 0.492375 0.643956 2 6 0 0.851798 0.432380 0.843460 3 6 0 -1.115526 -0.685256 1.066611 4 1 0 -0.852670 -1.199454 1.986644 5 6 0 1.169363 -0.988482 0.909307 6 1 0 1.799309 -1.382912 1.691075 7 6 0 -1.252556 1.564517 -0.107450 8 1 0 -1.380995 2.447328 0.551970 9 1 0 -0.631655 1.909740 -0.958369 10 6 0 -2.625474 1.083422 -0.616792 11 1 0 -2.915581 1.644015 -1.522780 12 1 0 -3.399539 1.305600 0.142917 13 6 0 -2.598258 -0.427699 -0.906944 14 1 0 -3.529105 -0.759931 -1.394988 15 1 0 -1.774341 -0.646879 -1.615070 16 6 0 -2.357291 -1.193131 0.404242 17 1 0 -3.219062 -1.048335 1.090943 18 1 0 -2.297327 -2.282743 0.221832 19 6 0 1.999438 1.328831 0.602286 20 1 0 2.577771 1.532698 1.522842 21 1 0 1.675449 2.309336 0.210774 22 6 0 2.901355 0.579752 -0.431118 23 1 0 3.286364 1.316074 -1.159346 24 1 0 3.780276 0.184836 0.112187 25 6 0 2.258085 -0.587186 -1.229120 26 1 0 1.683780 -0.158192 -2.070743 27 1 0 3.079010 -1.178216 -1.673299 28 6 0 1.304689 -1.563714 -0.460688 29 1 0 0.341223 -1.620033 -1.001133 30 1 0 1.711424 -2.587781 -0.441961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6939654 0.6823352 0.6157918 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 417.7579202900 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.009153 0.001129 0.008506 Ang= 1.44 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) = 0.933191270523E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0021 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 0.002307846 0.019573206 -0.009739196 2 6 0.006161615 -0.021647869 0.006395261 3 6 -0.003097038 -0.017043408 0.010555807 4 1 0.001422450 0.000436403 0.000629539 5 6 -0.003701879 0.017310448 -0.001728351 6 1 -0.000505926 -0.000098964 -0.000157059 7 6 -0.001432819 0.001234400 -0.000331985 8 1 0.000050078 -0.000163142 -0.000412628 9 1 -0.000127359 -0.000276768 -0.000117483 10 6 0.000352448 -0.000532518 -0.000474391 11 1 0.000540316 -0.000041599 0.000081676 12 1 -0.000066265 -0.000413612 -0.000479029 13 6 -0.001321117 0.000948963 -0.000602290 14 1 -0.000620916 0.000757199 0.000697241 15 1 -0.000850763 -0.000696586 -0.001028667 16 6 -0.001620276 0.001481941 -0.001376652 17 1 -0.000400341 -0.001047740 -0.000289051 18 1 0.001136712 0.000488838 -0.000292380 19 6 -0.000953924 -0.002242296 -0.000920422 20 1 -0.000117964 0.000186642 -0.000063112 21 1 -0.000081784 -0.000160693 -0.000171744 22 6 0.001184765 0.000074445 -0.000025669 23 1 0.000417909 0.000045587 0.000164213 24 1 -0.000150218 -0.000333540 0.000113707 25 6 0.000702563 0.000198762 -0.001493469 26 1 -0.000157365 0.000473032 0.000136079 27 1 -0.000165370 -0.000139001 -0.000567397 28 6 0.000167918 0.002017641 0.001397461 29 1 0.000364341 -0.000758568 -0.000095213 30 1 0.000562362 0.000368799 0.000195204 ------------------------------------------------------------------- Cartesian Forces: Max 0.021647869 RMS 0.004475324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016898615 RMS 0.002062545 Search for a saddle point. Step number 34 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03225 -0.00308 0.00255 0.00434 0.00750 Eigenvalues --- 0.01108 0.01388 0.01730 0.02043 0.02410 Eigenvalues --- 0.02817 0.03010 0.03061 0.03089 0.03161 Eigenvalues --- 0.03179 0.03298 0.03377 0.03440 0.03514 Eigenvalues --- 0.03648 0.04203 0.04270 0.04500 0.04653 Eigenvalues --- 0.05509 0.06040 0.06582 0.06700 0.06844 Eigenvalues --- 0.06860 0.07085 0.07338 0.07349 0.07412 Eigenvalues --- 0.07625 0.07631 0.07927 0.08825 0.09298 Eigenvalues --- 0.09591 0.09625 0.09954 0.11025 0.12759 Eigenvalues --- 0.13168 0.14849 0.15505 0.16059 0.16863 Eigenvalues --- 0.17419 0.23470 0.24201 0.24627 0.24721 Eigenvalues --- 0.25030 0.25287 0.25383 0.25405 0.25417 Eigenvalues --- 0.25446 0.25451 0.25477 0.25640 0.26336 Eigenvalues --- 0.26385 0.27165 0.27431 0.27517 0.30634 Eigenvalues --- 0.31611 0.32114 0.32817 0.34593 0.34768 Eigenvalues --- 0.35282 0.35578 0.41122 0.41430 0.41940 Eigenvalues --- 0.49175 0.50614 0.68258 1.42511 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D9 D10 1 0.32634 0.24215 -0.22454 -0.20393 -0.20265 D6 D18 D16 D32 D28 1 0.19633 0.19019 0.18781 -0.18216 -0.17079 RFO step: Lambda0=4.324167697D-05 Lambda=-3.73433557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08813832 RMS(Int)= 0.00394849 Iteration 2 RMS(Cart)= 0.00549599 RMS(Int)= 0.00061477 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00061468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63078 0.00401 0.00000 0.01469 0.01469 2.64547 R2 2.61477 0.01690 0.00000 0.06782 0.06814 2.68291 R3 2.83075 0.00172 0.00000 -0.00855 -0.00895 2.82180 R4 2.75410 -0.01623 0.00000 -0.08751 -0.08751 2.66659 R5 2.78942 0.00010 0.00000 0.01202 0.01197 2.80139 R6 2.05273 0.00072 0.00000 -0.00422 -0.00422 2.04851 R7 2.82743 0.00258 0.00000 0.00664 0.00735 2.83478 R8 2.03843 -0.00038 0.00000 0.00256 0.00256 2.04099 R9 2.81949 0.00048 0.00000 0.00927 0.00926 2.82874 R10 2.09639 -0.00036 0.00000 0.00161 0.00161 2.09800 R11 2.09475 -0.00007 0.00000 -0.00075 -0.00075 2.09400 R12 2.91275 0.00092 0.00000 0.00187 0.00116 2.91390 R13 2.08662 -0.00023 0.00000 0.00190 0.00190 2.08852 R14 2.09214 -0.00033 0.00000 -0.00278 -0.00278 2.08936 R15 2.90823 -0.00045 0.00000 -0.00502 -0.00506 2.90317 R16 2.08302 -0.00015 0.00000 -0.00117 -0.00117 2.08185 R17 2.09438 0.00004 0.00000 0.00290 0.00290 2.09727 R18 2.90500 0.00199 0.00000 0.00008 0.00022 2.90522 R19 2.10021 0.00006 0.00000 0.00504 0.00504 2.10525 R20 2.09080 -0.00028 0.00000 -0.00988 -0.00988 2.08091 R21 2.09022 -0.00005 0.00000 -0.00001 -0.00001 2.09022 R22 2.08696 -0.00003 0.00000 -0.00014 -0.00014 2.08682 R23 2.95336 -0.00068 0.00000 0.00212 0.00210 2.95546 R24 2.08788 0.00005 0.00000 -0.00036 -0.00036 2.08753 R25 2.09038 0.00003 0.00000 -0.00091 -0.00091 2.08948 R26 2.93507 -0.00172 0.00000 -0.00230 -0.00226 2.93281 R27 2.08914 0.00010 0.00000 -0.00046 -0.00046 2.08869 R28 2.08772 0.00011 0.00000 -0.00045 -0.00045 2.08728 R29 2.95974 -0.00017 0.00000 0.00489 0.00493 2.96466 R30 2.09028 -0.00013 0.00000 -0.00747 -0.00747 2.08281 R31 2.08256 -0.00005 0.00000 0.00018 0.00018 2.08274 A1 1.91958 -0.00347 0.00000 -0.06277 -0.06186 1.85772 A2 2.19342 0.00397 0.00000 0.04784 0.04890 2.24232 A3 2.15902 -0.00043 0.00000 0.01545 0.01342 2.17244 A4 1.83789 0.00460 0.00000 0.05850 0.05839 1.89628 A5 2.37336 -0.00329 0.00000 -0.04603 -0.04589 2.32747 A6 2.01535 -0.00124 0.00000 -0.01760 -0.01771 1.99764 A7 2.16309 0.00088 0.00000 0.00594 0.00677 2.16986 A8 2.10373 -0.00424 0.00000 -0.04546 -0.04709 2.05665 A9 1.99886 0.00325 0.00000 0.04260 0.04340 2.04226 A10 2.11354 0.00011 0.00000 0.01248 0.01237 2.12591 A11 1.93280 0.00100 0.00000 -0.00100 -0.00117 1.93163 A12 2.06182 -0.00072 0.00000 -0.02269 -0.02261 2.03921 A13 1.90462 0.00013 0.00000 -0.00931 -0.00805 1.89657 A14 1.91324 -0.00023 0.00000 0.00620 0.00707 1.92031 A15 1.95538 0.00045 0.00000 0.01440 0.01085 1.96623 A16 1.84763 0.00010 0.00000 -0.00159 -0.00203 1.84560 A17 1.91950 -0.00044 0.00000 -0.01338 -0.01298 1.90652 A18 1.92033 -0.00003 0.00000 0.00265 0.00410 1.92443 A19 1.92484 -0.00073 0.00000 -0.01298 -0.01164 1.91320 A20 1.91068 -0.00028 0.00000 -0.00243 -0.00274 1.90793 A21 1.93160 0.00188 0.00000 0.02657 0.02475 1.95635 A22 1.85194 0.00037 0.00000 0.00122 0.00089 1.85283 A23 1.92672 -0.00046 0.00000 -0.01363 -0.01289 1.91383 A24 1.91643 -0.00088 0.00000 0.00008 0.00040 1.91683 A25 1.94388 -0.00048 0.00000 0.00244 0.00268 1.94656 A26 1.90476 -0.00046 0.00000 -0.00532 -0.00421 1.90055 A27 1.90802 0.00124 0.00000 0.00489 0.00258 1.91060 A28 1.86010 0.00008 0.00000 -0.00407 -0.00444 1.85567 A29 1.93900 -0.00044 0.00000 0.00344 0.00489 1.94389 A30 1.90707 0.00002 0.00000 -0.00189 -0.00197 1.90509 A31 1.91630 0.00244 0.00000 0.01516 0.01274 1.92904 A32 1.90263 -0.00060 0.00000 -0.01497 -0.01380 1.88884 A33 1.94153 -0.00089 0.00000 -0.00130 -0.00115 1.94037 A34 1.91835 -0.00083 0.00000 -0.01667 -0.01640 1.90195 A35 1.93718 -0.00060 0.00000 0.00973 0.01075 1.94793 A36 1.84648 0.00037 0.00000 0.00667 0.00639 1.85287 A37 1.96326 -0.00137 0.00000 -0.00744 -0.00746 1.95580 A38 1.94876 -0.00017 0.00000 -0.00059 -0.00052 1.94824 A39 1.83966 0.00251 0.00000 0.01808 0.01798 1.85764 A40 1.85959 0.00037 0.00000 -0.00135 -0.00140 1.85819 A41 1.91443 -0.00052 0.00000 -0.00221 -0.00219 1.91224 A42 1.93953 -0.00089 0.00000 -0.00687 -0.00684 1.93269 A43 1.89389 0.00130 0.00000 0.00046 0.00050 1.89438 A44 1.88061 -0.00018 0.00000 0.00624 0.00618 1.88679 A45 2.04973 -0.00175 0.00000 -0.01347 -0.01341 2.03632 A46 1.85957 -0.00027 0.00000 -0.00063 -0.00063 1.85893 A47 1.88220 0.00012 0.00000 0.00558 0.00551 1.88771 A48 1.88935 0.00088 0.00000 0.00274 0.00277 1.89212 A49 1.89098 0.00158 0.00000 0.00137 0.00138 1.89237 A50 1.87628 0.00012 0.00000 0.00888 0.00879 1.88508 A51 2.05836 -0.00294 0.00000 -0.01558 -0.01547 2.04290 A52 1.86244 -0.00045 0.00000 -0.00120 -0.00120 1.86124 A53 1.87468 0.00030 0.00000 0.00735 0.00726 1.88194 A54 1.89234 0.00156 0.00000 0.00016 0.00020 1.89253 A55 1.83935 0.00183 0.00000 0.01181 0.01186 1.85120 A56 1.97063 -0.00137 0.00000 -0.00108 -0.00117 1.96945 A57 1.95642 0.00049 0.00000 -0.00700 -0.00694 1.94947 A58 1.89889 0.00034 0.00000 0.00125 0.00120 1.90009 A59 1.94234 -0.00158 0.00000 -0.01249 -0.01247 1.92987 A60 1.85716 0.00021 0.00000 0.00699 0.00700 1.86415 D1 0.38325 -0.00002 0.00000 0.06164 0.06146 0.44471 D2 3.13469 0.00053 0.00000 0.04844 0.04775 -3.10074 D3 -2.60247 -0.00034 0.00000 0.05810 0.05878 -2.54369 D4 0.14897 0.00022 0.00000 0.04490 0.04508 0.19405 D5 0.74752 -0.00142 0.00000 -0.07991 -0.07977 0.66774 D6 -2.60519 -0.00174 0.00000 -0.05686 -0.05616 -2.66135 D7 -2.54625 -0.00063 0.00000 -0.07278 -0.07302 -2.61927 D8 0.38423 -0.00095 0.00000 -0.04972 -0.04941 0.33482 D9 -1.40391 0.00035 0.00000 -0.11271 -0.11282 -1.51673 D10 0.61220 0.00042 0.00000 -0.11639 -0.11588 0.49632 D11 2.74928 0.00053 0.00000 -0.09884 -0.09794 2.65135 D12 1.91396 0.00016 0.00000 -0.11081 -0.11061 1.80335 D13 -2.35312 0.00023 0.00000 -0.11449 -0.11367 -2.46679 D14 -0.21603 0.00034 0.00000 -0.09695 -0.09573 -0.31177 D15 -2.31704 0.00049 0.00000 -0.05854 -0.05884 -2.37588 D16 1.43875 0.00012 0.00000 -0.03247 -0.03259 1.40616 D17 1.12163 0.00094 0.00000 -0.03669 -0.03662 1.08500 D18 -1.40577 0.00057 0.00000 -0.01063 -0.01038 -1.41614 D19 2.15340 -0.00092 0.00000 0.02171 0.02149 2.17489 D20 0.06362 -0.00032 0.00000 0.02902 0.02877 0.09240 D21 -2.04428 -0.00072 0.00000 0.02635 0.02603 -2.01826 D22 -1.40663 0.00050 0.00000 0.01828 0.01854 -1.38809 D23 2.78678 0.00110 0.00000 0.02559 0.02582 2.81260 D24 0.67887 0.00070 0.00000 0.02292 0.02307 0.70194 D25 0.22800 -0.00018 0.00000 0.12561 0.12470 0.35270 D26 -1.87439 -0.00028 0.00000 0.14606 0.14562 -1.72877 D27 2.37925 0.00015 0.00000 0.14772 0.14678 2.52603 D28 -3.10587 -0.00065 0.00000 0.14354 0.14331 -2.96256 D29 1.07492 -0.00075 0.00000 0.16399 0.16423 1.23916 D30 -0.95463 -0.00032 0.00000 0.16566 0.16539 -0.78924 D31 0.85550 0.00128 0.00000 0.01437 0.01441 0.86991 D32 -1.21497 0.00046 0.00000 0.00598 0.00604 -1.20893 D33 2.97093 0.00081 0.00000 0.00274 0.00282 2.97374 D34 -1.69219 0.00062 0.00000 0.02605 0.02595 -1.66624 D35 2.52053 -0.00020 0.00000 0.01766 0.01758 2.53811 D36 0.42324 0.00015 0.00000 0.01442 0.01436 0.43760 D37 -2.66493 -0.00002 0.00000 0.14659 0.14645 -2.51847 D38 1.58691 0.00011 0.00000 0.15404 0.15360 1.74052 D39 -0.52781 0.00017 0.00000 0.13850 0.13877 -0.38904 D40 1.49679 -0.00018 0.00000 0.15805 0.15849 1.65528 D41 -0.53455 -0.00005 0.00000 0.16551 0.16564 -0.36891 D42 -2.64927 0.00002 0.00000 0.14996 0.15080 -2.49847 D43 -0.53188 -0.00003 0.00000 0.16626 0.16614 -0.36574 D44 -2.56323 0.00010 0.00000 0.17372 0.17329 -2.38994 D45 1.60524 0.00017 0.00000 0.15817 0.15846 1.76369 D46 -3.01154 0.00003 0.00000 -0.06321 -0.06436 -3.07589 D47 -0.96265 -0.00044 0.00000 -0.07007 -0.07082 -1.03347 D48 1.12227 0.00005 0.00000 -0.07263 -0.07421 1.04806 D49 -0.87552 0.00008 0.00000 -0.07090 -0.07130 -0.94682 D50 1.17337 -0.00039 0.00000 -0.07776 -0.07776 1.09560 D51 -3.02490 0.00009 0.00000 -0.08032 -0.08115 -3.10606 D52 1.16033 -0.00026 0.00000 -0.07740 -0.07751 1.08282 D53 -3.07396 -0.00073 0.00000 -0.08425 -0.08398 3.12525 D54 -0.98905 -0.00025 0.00000 -0.08682 -0.08737 -1.07641 D55 -0.95323 0.00051 0.00000 -0.06813 -0.06866 -1.02189 D56 1.13961 0.00077 0.00000 -0.08750 -0.08798 1.05162 D57 -3.10703 0.00035 0.00000 -0.08369 -0.08386 3.09229 D58 -3.10551 0.00055 0.00000 -0.07692 -0.07719 3.10048 D59 -1.01267 0.00081 0.00000 -0.09630 -0.09652 -1.10919 D60 1.02388 0.00040 0.00000 -0.09249 -0.09240 0.93148 D61 1.13026 0.00070 0.00000 -0.07281 -0.07343 1.05683 D62 -3.06009 0.00096 0.00000 -0.09218 -0.09276 3.13034 D63 -1.02354 0.00055 0.00000 -0.08838 -0.08863 -1.11218 D64 2.44126 0.00086 0.00000 -0.01320 -0.01315 2.42811 D65 -1.83492 0.00112 0.00000 -0.01047 -0.01042 -1.84534 D66 0.30248 0.00090 0.00000 -0.01126 -0.01122 0.29126 D67 -1.72434 0.00042 0.00000 -0.01266 -0.01265 -1.73699 D68 0.28267 0.00068 0.00000 -0.00992 -0.00992 0.27275 D69 2.42007 0.00047 0.00000 -0.01071 -0.01073 2.40934 D70 0.32732 0.00001 0.00000 -0.01985 -0.01981 0.30751 D71 2.33433 0.00027 0.00000 -0.01711 -0.01708 2.31725 D72 -1.81146 0.00006 0.00000 -0.01791 -0.01789 -1.82934 D73 1.41893 0.00074 0.00000 0.01511 0.01517 1.43410 D74 -2.85759 0.00107 0.00000 0.01895 0.01901 -2.83858 D75 -0.71362 0.00115 0.00000 0.01539 0.01546 -0.69816 D76 -0.72583 0.00017 0.00000 0.01957 0.01960 -0.70623 D77 1.28084 0.00050 0.00000 0.02341 0.02344 1.30428 D78 -2.85837 0.00058 0.00000 0.01985 0.01989 -2.83848 D79 -2.73135 -0.00002 0.00000 0.01605 0.01607 -2.71527 D80 -0.72467 0.00031 0.00000 0.01989 0.01991 -0.70476 D81 1.41930 0.00039 0.00000 0.01633 0.01636 1.43566 D82 0.09238 0.00172 0.00000 0.00788 0.00792 0.10029 D83 2.21021 0.00132 0.00000 0.01395 0.01396 2.22418 D84 -2.03221 0.00087 0.00000 0.01600 0.01600 -2.01621 D85 -2.04845 0.00145 0.00000 0.01104 0.01109 -2.03736 D86 0.06939 0.00105 0.00000 0.01711 0.01714 0.08653 D87 2.11015 0.00060 0.00000 0.01916 0.01917 2.12933 D88 2.22821 0.00104 0.00000 0.00859 0.00865 2.23686 D89 -1.93714 0.00064 0.00000 0.01466 0.01470 -1.92244 D90 0.10363 0.00019 0.00000 0.01671 0.01673 0.12036 Item Value Threshold Converged? Maximum Force 0.016899 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.398609 0.001800 NO RMS Displacement 0.087334 0.001200 NO Predicted change in Energy=-2.997964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646904 0.331132 0.636662 2 6 0 0.719349 0.351442 0.941179 3 6 0 -1.157291 -0.885669 1.160633 4 1 0 -0.847141 -1.323308 2.102646 5 6 0 1.169910 -0.978277 1.082754 6 1 0 1.823316 -1.275001 1.889916 7 6 0 -1.417610 1.263556 -0.238746 8 1 0 -1.747091 2.131654 0.369883 9 1 0 -0.756322 1.680561 -1.024036 10 6 0 -2.650692 0.594623 -0.878835 11 1 0 -2.799985 0.991187 -1.899576 12 1 0 -3.555187 0.870812 -0.306075 13 6 0 -2.515246 -0.934715 -0.933318 14 1 0 -3.369832 -1.398073 -1.451633 15 1 0 -1.613175 -1.194743 -1.525244 16 6 0 -2.358874 -1.486421 0.493108 17 1 0 -3.260548 -1.213674 1.087835 18 1 0 -2.308884 -2.586439 0.499223 19 6 0 1.797305 1.344131 0.717151 20 1 0 2.309602 1.620445 1.657709 21 1 0 1.403767 2.282337 0.287767 22 6 0 2.819610 0.674544 -0.258821 23 1 0 3.151994 1.430719 -0.992318 24 1 0 3.714257 0.387929 0.324309 25 6 0 2.323656 -0.571545 -1.039795 26 1 0 1.752522 -0.226961 -1.921113 27 1 0 3.209064 -1.107009 -1.426241 28 6 0 1.427965 -1.594304 -0.256890 29 1 0 0.504196 -1.771737 -0.831313 30 1 0 1.938856 -2.566696 -0.166612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399925 0.000000 3 C 1.419734 2.258402 0.000000 4 H 2.219544 2.570542 1.084025 0.000000 5 C 2.283498 1.411099 2.330344 2.286421 0.000000 6 H 3.201921 2.182696 3.093129 2.679352 1.080044 7 C 1.493232 2.605911 2.577827 3.535452 3.669801 8 H 2.126843 3.094973 3.174489 3.968518 4.323048 9 H 2.142626 2.793963 3.393978 4.336775 3.901070 10 C 2.526129 3.837807 2.929324 3.977497 4.573713 11 H 3.391744 4.567808 3.947899 5.018791 5.341642 12 H 3.104532 4.482973 3.314568 4.236698 5.260657 13 C 2.749165 3.953548 2.496212 3.485778 4.200811 14 H 3.842586 5.050520 3.461478 4.359181 5.216187 15 H 2.817057 3.730227 2.741768 3.710111 3.820219 16 C 2.500990 3.613027 1.500099 2.214171 3.613615 17 H 3.069384 4.279097 2.129924 2.620380 4.436709 18 H 3.360549 4.242248 2.157835 2.510609 3.876687 19 C 2.647036 1.482434 3.728045 4.003489 2.433284 20 H 3.383163 2.157010 4.306627 4.339203 2.895311 21 H 2.852048 2.150286 4.166193 4.621801 3.364267 22 C 3.596740 2.440388 4.501650 4.797187 2.693168 23 H 4.277183 3.289531 5.345165 5.758173 3.746712 24 H 4.372701 3.057995 5.104260 5.186248 2.985877 25 C 3.528393 2.711082 4.130078 4.527034 2.449852 26 H 3.551186 3.097533 4.289296 4.914353 3.150735 27 H 4.603510 3.732350 5.079956 5.380764 3.235704 28 C 2.968302 2.392369 3.032340 3.288914 1.496906 29 H 2.811057 2.774150 2.741077 3.261183 2.176329 30 H 3.965956 3.351108 3.764778 3.802279 2.162237 6 7 8 9 10 6 H 0.000000 7 C 4.634553 0.000000 8 H 5.163681 1.110216 0.000000 9 H 4.886818 1.108096 1.768649 0.000000 10 C 5.583746 1.541972 2.176753 2.188375 0.000000 11 H 6.393024 2.177957 2.749489 2.327738 1.105198 12 H 6.193156 2.174400 2.305613 3.000802 1.105643 13 C 5.187442 2.553356 3.419212 3.153048 1.536290 14 H 6.176559 3.516608 4.290708 4.060943 2.194560 15 H 4.845537 2.781466 3.830711 3.041838 2.167052 16 C 4.414350 2.997326 3.671502 3.860010 2.509608 17 H 5.147112 3.360491 3.741286 4.371240 2.740374 18 H 4.552908 4.020128 4.753182 4.789369 3.483537 19 C 2.869827 3.354983 3.647400 3.109007 4.784727 20 H 2.945166 4.197145 4.286792 4.073728 5.664882 21 H 3.923971 3.045538 3.155528 2.597874 4.544005 22 C 3.067638 4.278011 4.834583 3.792745 5.505907 23 H 4.170561 4.634339 5.133024 3.916422 5.863711 24 H 2.965151 5.236394 5.733147 4.845101 6.480961 25 C 3.054242 4.243389 5.085809 3.815559 5.111751 26 H 3.953144 3.886095 4.801980 3.276840 4.598874 27 H 3.597974 5.332526 6.186959 4.863804 6.126332 28 C 2.206135 4.032988 4.935239 4.010531 4.670510 29 H 3.064623 3.641082 4.663435 3.680273 3.944013 30 H 2.431282 5.093319 5.995708 5.102778 5.618287 11 12 13 14 15 11 H 0.000000 12 H 1.767503 0.000000 13 C 2.173437 2.175969 0.000000 14 H 2.496787 2.548431 1.101667 0.000000 15 H 2.515339 3.086147 1.109830 1.769917 0.000000 16 C 3.472472 2.761595 1.537375 2.193595 2.171380 17 H 3.741410 2.524852 2.172176 2.548498 3.089073 18 H 4.335300 3.762228 2.196122 2.518663 2.553292 19 C 5.301594 5.469935 5.149299 6.238799 4.806828 20 H 6.257644 6.230100 6.043295 7.143909 5.783135 21 H 4.911524 5.190017 5.215279 6.273610 4.947629 22 C 5.862779 6.377993 5.612963 6.635340 4.974701 23 H 6.036751 6.765405 6.141366 7.123711 5.466617 24 H 6.909770 7.312686 6.491357 7.518517 5.857237 25 C 5.425223 6.097502 4.853679 5.767891 4.015305 26 H 4.712713 5.655549 4.437398 5.275455 3.524377 27 H 6.382408 7.135940 5.748076 6.585381 4.824053 28 C 5.220990 5.559768 4.054815 4.948210 3.319173 29 H 4.437629 4.872118 3.134971 3.941132 2.301679 30 H 6.174002 6.482316 4.805229 5.585618 4.042903 16 17 18 19 20 16 C 0.000000 17 H 1.114049 0.000000 18 H 1.101170 1.771048 0.000000 19 C 5.033493 5.679934 5.688380 0.000000 20 H 5.727442 6.275632 6.353769 1.106095 0.000000 21 H 5.329463 5.883709 6.126457 1.104297 1.770699 22 C 5.661437 6.507470 6.124549 1.563962 2.197254 23 H 6.409826 7.241584 6.941430 2.182880 2.787160 24 H 6.358035 7.196944 6.719799 2.177924 2.295672 25 C 5.011275 6.010197 5.280985 2.652117 3.475852 26 H 4.931357 5.929438 5.283956 3.070957 4.065860 27 H 5.901677 6.941745 6.028588 3.548983 4.214117 28 C 3.861902 4.892373 3.939554 3.117622 3.844162 29 H 3.167439 4.262377 3.216751 3.711942 4.578387 30 H 4.480258 5.517074 4.299654 4.011938 4.582330 21 22 23 24 25 21 H 0.000000 22 C 2.210965 0.000000 23 H 2.328125 1.104671 0.000000 24 H 2.988056 1.105704 1.771174 0.000000 25 C 3.279216 1.551976 2.167363 2.171438 0.000000 26 H 3.361154 2.171314 2.359891 3.044407 1.105285 27 H 4.205304 2.165289 2.575191 2.356795 1.104540 28 C 3.914789 2.661644 3.558637 3.081261 1.568833 29 H 4.300824 3.416604 4.158424 4.037835 2.189603 30 H 4.899581 3.360040 4.258265 3.481790 2.211593 26 27 28 29 30 26 H 0.000000 27 H 1.772258 0.000000 28 C 2.178211 2.185669 0.000000 29 H 2.265462 2.848177 1.102177 0.000000 30 H 2.930419 2.308848 1.102137 1.769756 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 -0.526077 0.483476 0.662656 2 6 0 0.849158 0.341663 0.882666 3 6 0 -1.128441 -0.729136 1.089707 4 1 0 -0.815748 -1.293291 1.960949 5 6 0 1.170587 -1.032139 0.859136 6 1 0 1.831556 -1.474684 1.589730 7 6 0 -1.243268 1.573593 -0.063308 8 1 0 -1.452144 2.398080 0.650256 9 1 0 -0.584736 2.008662 -0.841078 10 6 0 -2.568592 1.097166 -0.691170 11 1 0 -2.729632 1.613985 -1.654719 12 1 0 -3.410099 1.394043 -0.038348 13 6 0 -2.590402 -0.423254 -0.910338 14 1 0 -3.512736 -0.745129 -1.419618 15 1 0 -1.750667 -0.701837 -1.580383 16 6 0 -2.417033 -1.138099 0.439647 17 1 0 -3.254951 -0.847267 1.113751 18 1 0 -2.477519 -2.232117 0.329912 19 6 0 2.008394 1.246487 0.695377 20 1 0 2.593569 1.369966 1.625844 21 1 0 1.689496 2.258529 0.389526 22 6 0 2.906702 0.592711 -0.405349 23 1 0 3.275158 1.388906 -1.076625 24 1 0 3.796858 0.161588 0.088956 25 6 0 2.248585 -0.509292 -1.277761 26 1 0 1.670353 -0.019140 -2.082157 27 1 0 3.054676 -1.081084 -1.770995 28 6 0 1.296191 -1.521454 -0.549950 29 1 0 0.330943 -1.547769 -1.081362 30 1 0 1.710809 -2.541782 -0.591521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6894671 0.6765322 0.6206390 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 417.5698632461 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.016401 0.001549 0.003533 Ang= -1.93 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) = 0.937139336311E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0022 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 -0.006403359 -0.020295031 0.009501343 2 6 0.000299375 0.013776983 -0.003874436 3 6 -0.001415292 0.017424309 -0.011977556 4 1 -0.000748004 0.000834562 -0.001296620 5 6 0.008931250 -0.009726016 -0.000154093 6 1 0.000397055 -0.000368824 0.000824066 7 6 0.000283641 -0.000255231 0.003091191 8 1 0.000441396 0.000627434 -0.000302169 9 1 0.000197457 -0.000932490 -0.000074625 10 6 -0.000135422 0.000235439 -0.002013735 11 1 -0.000157574 0.000345990 0.000003239 12 1 -0.000606711 -0.000429788 -0.000014950 13 6 0.002993640 0.000236981 0.000383148 14 1 -0.001054900 0.000815396 0.001055441 15 1 -0.000937821 -0.000917074 -0.000695155 16 6 -0.000206181 0.003065751 0.003568313 17 1 -0.000131289 -0.002077948 0.000153939 18 1 0.000764626 -0.001611163 -0.001127063 19 6 0.000421582 0.002268168 0.001054916 20 1 0.000182654 0.000428911 -0.000103802 21 1 -0.000314896 -0.000268591 -0.000044445 22 6 -0.001039310 -0.000460061 0.000292107 23 1 0.000329765 -0.000025324 0.000192977 24 1 -0.000361085 -0.000235081 0.000364674 25 6 -0.000449568 0.000145598 0.001084967 26 1 -0.000454686 0.000066192 0.000436254 27 1 -0.000220956 0.000111265 -0.000300463 28 6 0.000443797 -0.001498218 0.000864320 29 1 -0.001045101 -0.001130835 -0.001073119 30 1 -0.000004084 -0.000151306 0.000181340 ------------------------------------------------------------------- Cartesian Forces: Max 0.020295031 RMS 0.004019682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017055869 RMS 0.002261987 Search for a saddle point. Step number 35 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03399 -0.00149 0.00255 0.00404 0.00718 Eigenvalues --- 0.01100 0.01395 0.01740 0.02052 0.02410 Eigenvalues --- 0.02822 0.03012 0.03061 0.03089 0.03161 Eigenvalues --- 0.03179 0.03294 0.03376 0.03433 0.03506 Eigenvalues --- 0.03647 0.04192 0.04267 0.04505 0.04647 Eigenvalues --- 0.05507 0.06045 0.06585 0.06701 0.06844 Eigenvalues --- 0.06864 0.07081 0.07333 0.07351 0.07407 Eigenvalues --- 0.07623 0.07629 0.07936 0.08823 0.09298 Eigenvalues --- 0.09584 0.09630 0.09966 0.11041 0.12673 Eigenvalues --- 0.13114 0.14794 0.15834 0.16126 0.16831 Eigenvalues --- 0.17467 0.23439 0.24174 0.24600 0.24708 Eigenvalues --- 0.25015 0.25285 0.25383 0.25405 0.25417 Eigenvalues --- 0.25446 0.25450 0.25476 0.25637 0.26335 Eigenvalues --- 0.26382 0.27158 0.27416 0.27506 0.30607 Eigenvalues --- 0.31627 0.32068 0.32723 0.34448 0.34753 Eigenvalues --- 0.35249 0.35527 0.41093 0.41636 0.41972 Eigenvalues --- 0.49161 0.50837 0.68251 1.42732 Eigenvectors required to have negative eigenvalues: D5 D7 D28 D6 D11 1 0.33083 0.25163 -0.20590 0.19870 -0.19459 D29 D16 D30 D18 D32 1 -0.19247 0.19123 -0.19107 0.19071 -0.17945 RFO step: Lambda0=7.154588164D-04 Lambda=-3.34085040D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09255015 RMS(Int)= 0.00438619 Iteration 2 RMS(Cart)= 0.00578071 RMS(Int)= 0.00069281 Iteration 3 RMS(Cart)= 0.00001386 RMS(Int)= 0.00069272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64547 0.00693 0.00000 -0.00812 -0.00812 2.63736 R2 2.68291 -0.01706 0.00000 -0.02351 -0.02316 2.65975 R3 2.82180 0.00011 0.00000 0.00241 0.00234 2.82414 R4 2.66659 0.01282 0.00000 0.03232 0.03231 2.69890 R5 2.80139 -0.00022 0.00000 -0.00380 -0.00380 2.79759 R6 2.04851 -0.00168 0.00000 0.00183 0.00183 2.05034 R7 2.83478 -0.00137 0.00000 -0.00386 -0.00365 2.83113 R8 2.04099 0.00096 0.00000 -0.00005 -0.00005 2.04093 R9 2.82874 -0.00059 0.00000 -0.00441 -0.00441 2.82434 R10 2.09800 0.00019 0.00000 -0.00178 -0.00178 2.09622 R11 2.09400 -0.00018 0.00000 0.00118 0.00118 2.09518 R12 2.91390 0.00038 0.00000 -0.00164 -0.00197 2.91194 R13 2.08852 0.00014 0.00000 -0.00107 -0.00107 2.08746 R14 2.08936 0.00038 0.00000 0.00162 0.00162 2.09099 R15 2.90317 -0.00164 0.00000 0.00052 0.00074 2.90390 R16 2.08185 -0.00002 0.00000 0.00185 0.00185 2.08370 R17 2.09727 -0.00018 0.00000 -0.00237 -0.00237 2.09491 R18 2.90522 -0.00123 0.00000 0.00139 0.00105 2.90627 R19 2.10525 -0.00032 0.00000 -0.00351 -0.00351 2.10174 R20 2.08091 0.00164 0.00000 0.00749 0.00749 2.08840 R21 2.09022 0.00010 0.00000 -0.00016 -0.00016 2.09005 R22 2.08682 -0.00010 0.00000 0.00017 0.00017 2.08699 R23 2.95546 -0.00019 0.00000 -0.00134 -0.00134 2.95412 R24 2.08753 -0.00005 0.00000 -0.00006 -0.00006 2.08747 R25 2.08948 -0.00004 0.00000 0.00050 0.00050 2.08998 R26 2.93281 0.00066 0.00000 0.00050 0.00050 2.93331 R27 2.08869 -0.00009 0.00000 0.00017 0.00017 2.08885 R28 2.08728 -0.00013 0.00000 0.00002 0.00002 2.08730 R29 2.96466 -0.00024 0.00000 -0.00196 -0.00195 2.96271 R30 2.08281 0.00162 0.00000 0.00362 0.00362 2.08643 R31 2.08274 0.00015 0.00000 0.00024 0.00024 2.08298 A1 1.85772 0.01115 0.00000 0.01933 0.02061 1.87833 A2 2.24232 -0.00820 0.00000 -0.01553 -0.01436 2.22796 A3 2.17244 -0.00290 0.00000 -0.00259 -0.00512 2.16732 A4 1.89628 0.00647 0.00000 -0.01754 -0.01758 1.87870 A5 2.32747 -0.00449 0.00000 0.01521 0.01523 2.34270 A6 1.99764 -0.00204 0.00000 0.00624 0.00619 2.00384 A7 2.16986 -0.00258 0.00000 -0.01064 -0.00916 2.16070 A8 2.05665 0.00550 0.00000 0.03108 0.02836 2.08500 A9 2.04226 -0.00282 0.00000 -0.02131 -0.02007 2.02218 A10 2.12591 -0.00087 0.00000 -0.00595 -0.00597 2.11994 A11 1.93163 0.00108 0.00000 0.00207 0.00205 1.93368 A12 2.03921 0.00032 0.00000 0.00828 0.00829 2.04750 A13 1.89657 -0.00055 0.00000 0.00602 0.00705 1.90362 A14 1.92031 -0.00095 0.00000 -0.00828 -0.00712 1.91319 A15 1.96623 0.00205 0.00000 -0.00172 -0.00532 1.96091 A16 1.84560 0.00028 0.00000 0.00280 0.00236 1.84796 A17 1.90652 -0.00052 0.00000 0.00671 0.00763 1.91415 A18 1.92443 -0.00043 0.00000 -0.00491 -0.00389 1.92054 A19 1.91320 0.00121 0.00000 0.00281 0.00417 1.91737 A20 1.90793 0.00034 0.00000 0.00192 0.00182 1.90975 A21 1.95635 -0.00209 0.00000 -0.00783 -0.00998 1.94637 A22 1.85283 -0.00041 0.00000 0.00153 0.00120 1.85402 A23 1.91383 0.00067 0.00000 0.00562 0.00619 1.92002 A24 1.91683 0.00038 0.00000 -0.00352 -0.00280 1.91402 A25 1.94656 0.00010 0.00000 -0.00904 -0.00842 1.93814 A26 1.90055 0.00086 0.00000 0.00231 0.00328 1.90383 A27 1.91060 -0.00158 0.00000 0.01358 0.01083 1.92143 A28 1.85567 -0.00021 0.00000 0.00215 0.00173 1.85739 A29 1.94389 0.00074 0.00000 -0.01155 -0.00994 1.93394 A30 1.90509 0.00017 0.00000 0.00260 0.00258 1.90767 A31 1.92904 -0.00176 0.00000 0.01777 0.01413 1.94317 A32 1.88884 0.00070 0.00000 0.00836 0.00947 1.89830 A33 1.94037 0.00088 0.00000 -0.01350 -0.01253 1.92784 A34 1.90195 0.00122 0.00000 0.00607 0.00633 1.90828 A35 1.94793 -0.00041 0.00000 -0.01508 -0.01352 1.93441 A36 1.85287 -0.00051 0.00000 -0.00340 -0.00382 1.84905 A37 1.95580 0.00151 0.00000 0.00366 0.00367 1.95948 A38 1.94824 -0.00085 0.00000 -0.00184 -0.00184 1.94640 A39 1.85764 -0.00110 0.00000 -0.00593 -0.00595 1.85168 A40 1.85819 -0.00018 0.00000 0.00046 0.00046 1.85865 A41 1.91224 -0.00055 0.00000 0.00102 0.00102 1.91326 A42 1.93269 0.00122 0.00000 0.00284 0.00284 1.93553 A43 1.89438 -0.00144 0.00000 0.00041 0.00041 1.89480 A44 1.88679 -0.00009 0.00000 -0.00222 -0.00221 1.88459 A45 2.03632 0.00232 0.00000 0.00336 0.00335 2.03966 A46 1.85893 0.00037 0.00000 0.00032 0.00032 1.85925 A47 1.88771 0.00021 0.00000 -0.00040 -0.00040 1.88731 A48 1.89212 -0.00150 0.00000 -0.00169 -0.00168 1.89044 A49 1.89237 -0.00053 0.00000 -0.00043 -0.00043 1.89194 A50 1.88508 -0.00005 0.00000 -0.00201 -0.00200 1.88307 A51 2.04290 0.00114 0.00000 0.00354 0.00354 2.04644 A52 1.86124 0.00022 0.00000 0.00057 0.00057 1.86180 A53 1.88194 0.00020 0.00000 -0.00190 -0.00190 1.88004 A54 1.89253 -0.00104 0.00000 0.00004 0.00004 1.89258 A55 1.85120 -0.00191 0.00000 -0.00435 -0.00434 1.84686 A56 1.96945 0.00112 0.00000 0.00140 0.00140 1.97086 A57 1.94947 0.00012 0.00000 0.00233 0.00233 1.95180 A58 1.90009 0.00035 0.00000 0.00013 0.00013 1.90022 A59 1.92987 0.00093 0.00000 0.00450 0.00451 1.93438 A60 1.86415 -0.00055 0.00000 -0.00377 -0.00377 1.86038 D1 0.44471 -0.00050 0.00000 -0.03239 -0.03263 0.41207 D2 -3.10074 -0.00052 0.00000 -0.02073 -0.02104 -3.12178 D3 -2.54369 -0.00095 0.00000 -0.04139 -0.04107 -2.58476 D4 0.19405 -0.00096 0.00000 -0.02972 -0.02948 0.16457 D5 0.66774 -0.00010 0.00000 0.03424 0.03379 0.70154 D6 -2.66135 0.00031 0.00000 0.02667 0.02627 -2.63509 D7 -2.61927 -0.00034 0.00000 0.04122 0.04072 -2.57855 D8 0.33482 0.00007 0.00000 0.03365 0.03319 0.36801 D9 -1.51673 0.00149 0.00000 0.14069 0.14020 -1.37652 D10 0.49632 0.00100 0.00000 0.14292 0.14307 0.63940 D11 2.65135 0.00119 0.00000 0.12918 0.12914 2.78049 D12 1.80335 0.00001 0.00000 0.12884 0.12869 1.93203 D13 -2.46679 -0.00048 0.00000 0.13106 0.13156 -2.33523 D14 -0.31177 -0.00028 0.00000 0.11732 0.11763 -0.19414 D15 -2.37588 -0.00110 0.00000 0.02975 0.02967 -2.34621 D16 1.40616 -0.00209 0.00000 0.01972 0.01968 1.42584 D17 1.08500 0.00001 0.00000 0.01692 0.01695 1.10196 D18 -1.41614 -0.00098 0.00000 0.00688 0.00696 -1.40918 D19 2.17489 -0.00126 0.00000 -0.02385 -0.02390 2.15099 D20 0.09240 -0.00148 0.00000 -0.02567 -0.02572 0.06668 D21 -2.01826 -0.00177 0.00000 -0.02429 -0.02435 -2.04261 D22 -1.38809 0.00012 0.00000 -0.01554 -0.01550 -1.40359 D23 2.81260 -0.00010 0.00000 -0.01736 -0.01732 2.79528 D24 0.70194 -0.00039 0.00000 -0.01598 -0.01595 0.68600 D25 0.35270 0.00014 0.00000 -0.14175 -0.14248 0.21023 D26 -1.72877 -0.00074 0.00000 -0.16470 -0.16482 -1.89359 D27 2.52603 -0.00104 0.00000 -0.15803 -0.15877 2.36725 D28 -2.96256 0.00047 0.00000 -0.14812 -0.14874 -3.11130 D29 1.23916 -0.00042 0.00000 -0.17108 -0.17109 1.06807 D30 -0.78924 -0.00071 0.00000 -0.16441 -0.16504 -0.95428 D31 0.86991 -0.00021 0.00000 -0.00660 -0.00660 0.86331 D32 -1.20893 -0.00005 0.00000 -0.00476 -0.00475 -1.21368 D33 2.97374 -0.00022 0.00000 -0.00254 -0.00253 2.97121 D34 -1.66624 -0.00065 0.00000 -0.01047 -0.01048 -1.67672 D35 2.53811 -0.00048 0.00000 -0.00863 -0.00864 2.52947 D36 0.43760 -0.00065 0.00000 -0.00641 -0.00642 0.43118 D37 -2.51847 -0.00006 0.00000 -0.14167 -0.14177 -2.66024 D38 1.74052 -0.00044 0.00000 -0.14618 -0.14662 1.59390 D39 -0.38904 0.00023 0.00000 -0.13782 -0.13773 -0.52676 D40 1.65528 -0.00035 0.00000 -0.15283 -0.15250 1.50278 D41 -0.36891 -0.00073 0.00000 -0.15733 -0.15735 -0.52626 D42 -2.49847 -0.00006 0.00000 -0.14898 -0.14846 -2.64693 D43 -0.36574 -0.00015 0.00000 -0.15731 -0.15756 -0.52330 D44 -2.38994 -0.00053 0.00000 -0.16182 -0.16241 -2.55234 D45 1.76369 0.00015 0.00000 -0.15346 -0.15352 1.61018 D46 -3.07589 -0.00120 0.00000 0.02683 0.02575 -3.05014 D47 -1.03347 -0.00087 0.00000 0.02560 0.02495 -1.00852 D48 1.04806 -0.00109 0.00000 0.03815 0.03659 1.08465 D49 -0.94682 -0.00060 0.00000 0.02907 0.02863 -0.91819 D50 1.09560 -0.00027 0.00000 0.02784 0.02783 1.12343 D51 -3.10606 -0.00048 0.00000 0.04039 0.03947 -3.06658 D52 1.08282 -0.00049 0.00000 0.03214 0.03204 1.11486 D53 3.12525 -0.00016 0.00000 0.03091 0.03123 -3.12671 D54 -1.07641 -0.00037 0.00000 0.04346 0.04288 -1.03354 D55 -1.02189 -0.00013 0.00000 0.11232 0.11213 -0.90976 D56 1.05162 0.00043 0.00000 0.13692 0.13655 1.18818 D57 3.09229 0.00032 0.00000 0.12767 0.12785 -3.06304 D58 3.10048 0.00036 0.00000 0.12217 0.12209 -3.06061 D59 -1.10919 0.00092 0.00000 0.14677 0.14651 -0.96268 D60 0.93148 0.00081 0.00000 0.13752 0.13781 1.06929 D61 1.05683 0.00008 0.00000 0.12475 0.12426 1.18108 D62 3.13034 0.00063 0.00000 0.14935 0.14868 -3.00417 D63 -1.11218 0.00052 0.00000 0.14010 0.13997 -0.97220 D64 2.42811 -0.00081 0.00000 0.01631 0.01630 2.44441 D65 -1.84534 -0.00117 0.00000 0.01573 0.01573 -1.82961 D66 0.29126 -0.00159 0.00000 0.01410 0.01408 0.30534 D67 -1.73699 0.00003 0.00000 0.01774 0.01773 -1.71926 D68 0.27275 -0.00032 0.00000 0.01717 0.01716 0.28991 D69 2.40934 -0.00074 0.00000 0.01553 0.01552 2.42486 D70 0.30751 0.00020 0.00000 0.02061 0.02061 0.32811 D71 2.31725 -0.00016 0.00000 0.02003 0.02004 2.33729 D72 -1.82934 -0.00058 0.00000 0.01840 0.01839 -1.81095 D73 1.43410 -0.00066 0.00000 -0.01643 -0.01643 1.41766 D74 -2.83858 -0.00070 0.00000 -0.01703 -0.01703 -2.85561 D75 -0.69816 -0.00131 0.00000 -0.01608 -0.01609 -0.71424 D76 -0.70623 -0.00057 0.00000 -0.01904 -0.01905 -0.72527 D77 1.30428 -0.00061 0.00000 -0.01964 -0.01964 1.28464 D78 -2.83848 -0.00122 0.00000 -0.01870 -0.01870 -2.85718 D79 -2.71527 -0.00034 0.00000 -0.01834 -0.01834 -2.73361 D80 -0.70476 -0.00038 0.00000 -0.01894 -0.01894 -0.72370 D81 1.43566 -0.00099 0.00000 -0.01799 -0.01800 1.41766 D82 0.10029 -0.00025 0.00000 0.00276 0.00275 0.10304 D83 2.22418 0.00017 0.00000 0.00198 0.00198 2.22615 D84 -2.01621 0.00024 0.00000 0.00007 0.00007 -2.01614 D85 -2.03736 -0.00052 0.00000 0.00236 0.00236 -2.03500 D86 0.08653 -0.00010 0.00000 0.00159 0.00159 0.08811 D87 2.12933 -0.00002 0.00000 -0.00032 -0.00032 2.12901 D88 2.23686 -0.00035 0.00000 0.00267 0.00266 2.23953 D89 -1.92244 0.00007 0.00000 0.00189 0.00189 -1.92055 D90 0.12036 0.00015 0.00000 -0.00002 -0.00002 0.12034 Item Value Threshold Converged? Maximum Force 0.017056 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.392721 0.001800 NO RMS Displacement 0.092723 0.001200 NO Predicted change in Energy=-2.220843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642434 0.330667 0.597534 2 6 0 0.716565 0.379708 0.911376 3 6 0 -1.153682 -0.878256 1.105601 4 1 0 -0.874399 -1.294683 2.067788 5 6 0 1.166173 -0.962816 1.099056 6 1 0 1.788890 -1.236695 1.937892 7 6 0 -1.410431 1.263108 -0.282335 8 1 0 -1.637169 2.190375 0.282687 9 1 0 -0.776564 1.575709 -1.136593 10 6 0 -2.720319 0.636614 -0.798252 11 1 0 -2.995948 1.088457 -1.767831 12 1 0 -3.543685 0.877791 -0.099505 13 6 0 -2.596430 -0.888023 -0.944938 14 1 0 -3.503841 -1.316965 -1.401492 15 1 0 -1.759581 -1.118965 -1.634354 16 6 0 -2.318468 -1.529668 0.424831 17 1 0 -3.216983 -1.421493 1.071312 18 1 0 -2.147407 -2.616653 0.322235 19 6 0 1.793714 1.369567 0.684271 20 1 0 2.277696 1.686070 1.627055 21 1 0 1.406604 2.287246 0.207111 22 6 0 2.843985 0.664130 -0.233906 23 1 0 3.209331 1.395565 -0.976708 24 1 0 3.713962 0.389263 0.391200 25 6 0 2.370979 -0.602907 -0.995706 26 1 0 1.819717 -0.281820 -1.898405 27 1 0 3.268458 -1.142160 -1.347519 28 6 0 1.460537 -1.612245 -0.214468 29 1 0 0.551980 -1.808649 -0.810259 30 1 0 1.969337 -2.581771 -0.087470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395629 0.000000 3 C 1.407480 2.262304 0.000000 4 H 2.203909 2.583030 1.084995 0.000000 5 C 2.279403 1.428196 2.321404 2.283092 0.000000 6 H 3.188184 2.194624 3.078947 2.667086 1.080015 7 C 1.494469 2.594119 2.564708 3.514641 3.674489 8 H 2.132403 3.035429 3.213634 3.989239 4.297417 9 H 2.139000 2.802504 3.345384 4.303113 3.900828 10 C 2.521791 3.847207 2.893759 3.918101 4.611157 11 H 3.421730 4.632843 3.939355 4.989218 5.454358 12 H 3.033557 4.406779 3.201264 4.067171 5.196839 13 C 2.771737 4.003622 2.507255 3.493891 4.282603 14 H 3.859851 5.102930 3.464279 4.353201 5.309161 15 H 2.886308 3.854616 2.816453 3.810548 4.006988 16 C 2.509933 3.618545 1.498170 2.199968 3.594248 17 H 3.150053 4.329285 2.133892 2.548871 4.407177 18 H 3.320757 4.186598 2.150157 2.532806 3.783971 19 C 2.649840 1.480421 3.730599 4.016364 2.450687 20 H 3.379969 2.157755 4.315326 4.360601 2.920764 21 H 2.859928 2.147287 4.169262 4.636303 3.378798 22 C 3.599667 2.432793 4.489384 4.791777 2.690501 23 H 4.295152 3.287963 5.342485 5.760490 3.747700 24 H 4.361673 3.042213 5.080446 5.167174 2.969918 25 C 3.534208 2.709165 4.112729 4.516196 2.443179 26 H 3.559079 3.090216 4.268593 4.900494 3.142555 27 H 4.609504 3.732405 5.063869 5.371299 3.230712 28 C 2.976027 2.406013 3.019182 3.280467 1.494575 29 H 2.825805 2.789269 2.728631 3.252978 2.176729 30 H 3.971507 3.367119 3.752150 3.793227 2.161929 6 7 8 9 10 6 H 0.000000 7 C 4.627535 0.000000 8 H 5.120780 1.109272 0.000000 9 H 4.893223 1.108721 1.769975 0.000000 10 C 5.597208 1.540932 2.180783 2.185076 0.000000 11 H 6.483317 2.179694 2.695391 2.358293 1.104634 12 H 6.087560 2.175470 2.346008 3.036380 1.106502 13 C 5.259593 2.544209 3.450186 3.068978 1.536680 14 H 6.258669 3.505946 4.315363 3.984442 2.189584 15 H 5.036512 2.761183 3.826456 2.911247 2.168903 16 C 4.386978 3.020631 3.784586 3.802484 2.519960 17 H 5.083688 3.507574 4.020365 4.451260 2.824491 18 H 4.473149 3.995144 4.834193 4.645782 3.488189 19 C 2.892091 3.348464 3.550487 3.156639 4.807452 20 H 2.979615 4.174560 4.169870 4.120489 5.653638 21 H 3.944605 3.037120 3.046251 2.660459 4.557064 22 C 3.072958 4.296647 4.762040 3.841118 5.592917 23 H 4.176283 4.673531 5.070143 3.993165 5.980685 24 H 2.956670 5.241818 5.647157 4.889441 6.547973 25 C 3.057206 4.276677 5.049946 3.830567 5.243731 26 H 3.953469 3.928402 4.776921 3.281989 4.760860 27 H 3.604440 5.367675 6.150491 4.877859 6.271458 28 C 2.209414 4.063830 4.929793 4.002247 4.783067 29 H 3.067476 3.683130 4.688187 3.650398 4.085021 30 H 2.438008 5.122880 5.993103 5.091687 5.732023 11 12 13 14 15 11 H 0.000000 12 H 1.768533 0.000000 13 C 2.177899 2.174890 0.000000 14 H 2.485602 2.552197 1.102646 0.000000 15 H 2.533601 3.086393 1.108578 1.770839 0.000000 16 C 3.481570 2.751717 1.537933 2.187649 2.172849 17 H 3.795977 2.600817 2.175991 2.491580 3.088069 18 H 4.337769 3.786633 2.189865 2.549576 2.494337 19 C 5.388200 5.417009 5.198500 6.295392 4.918813 20 H 6.300295 6.125586 6.082616 7.184462 5.899544 21 H 4.971917 5.156155 5.237732 6.300033 5.001799 22 C 6.052917 6.392655 5.702005 6.751510 5.131618 23 H 6.263041 6.829407 6.238802 7.252926 5.607624 24 H 7.083304 7.290603 6.575544 7.630311 6.028043 25 C 5.679859 6.162702 4.975844 5.931952 4.211380 26 H 5.008528 5.774671 4.558393 5.445983 3.685365 27 H 6.662965 7.214086 5.884180 6.774770 5.036268 28 C 5.437554 5.590683 4.185339 5.112853 3.553669 29 H 4.679526 4.949404 3.283013 4.128074 2.549139 30 H 6.399082 6.508619 4.944721 5.769061 4.293889 16 17 18 19 20 16 C 0.000000 17 H 1.112192 0.000000 18 H 1.105134 1.770174 0.000000 19 C 5.038146 5.748644 5.617246 0.000000 20 H 5.736814 6.336979 6.308527 1.106008 0.000000 21 H 5.337827 5.989920 6.057431 1.104388 1.771004 22 C 5.647796 6.541311 5.998902 1.563252 2.197321 23 H 6.409201 7.309426 6.817608 2.182544 2.780632 24 H 6.330374 7.195790 6.587559 2.175830 2.296063 25 C 4.986754 6.013981 5.119370 2.654469 3.482382 26 H 4.907049 5.957049 5.110848 3.065611 4.063398 27 H 5.874107 6.927462 5.856092 3.551311 4.222390 28 C 3.833588 4.854772 3.783404 3.132082 3.864949 29 H 3.137315 4.230281 3.036791 3.725128 4.596918 30 H 4.444619 5.439388 4.137228 4.029827 4.609680 21 22 23 24 25 21 H 0.000000 22 C 2.212480 0.000000 23 H 2.333741 1.104640 0.000000 24 H 2.993348 1.105971 1.771573 0.000000 25 C 3.275633 1.552242 2.167276 2.170602 0.000000 26 H 3.347232 2.171291 2.365200 3.046442 1.105374 27 H 4.200500 2.164023 2.565355 2.359423 1.104552 28 C 3.922584 2.663867 3.561770 3.074214 1.567801 29 H 4.306017 3.420542 4.166078 4.033913 2.190197 30 H 4.910273 3.364867 4.259992 3.478489 2.214071 26 27 28 29 30 26 H 0.000000 27 H 1.772713 0.000000 28 C 2.175933 2.184803 0.000000 29 H 2.263278 2.848177 1.104091 0.000000 30 H 2.931151 2.312557 1.102265 1.768910 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 -0.524725 0.482913 0.626386 2 6 0 0.849374 0.386139 0.850586 3 6 0 -1.112037 -0.722817 1.053328 4 1 0 -0.814884 -1.254085 1.951474 5 6 0 1.186189 -1.001423 0.881719 6 1 0 1.830320 -1.408116 1.647308 7 6 0 -1.256218 1.558892 -0.108886 8 1 0 -1.364296 2.441744 0.553968 9 1 0 -0.648547 1.899658 -0.971370 10 6 0 -2.645667 1.098867 -0.590839 11 1 0 -2.936429 1.665673 -1.493284 12 1 0 -3.400925 1.338494 0.181502 13 6 0 -2.668970 -0.408881 -0.886706 14 1 0 -3.636927 -0.712773 -1.318604 15 1 0 -1.898829 -0.640415 -1.649740 16 6 0 -2.369275 -1.203525 0.395464 17 1 0 -3.214363 -1.084295 1.108613 18 1 0 -2.303521 -2.285632 0.180889 19 6 0 1.996160 1.299297 0.644013 20 1 0 2.561883 1.479443 1.577157 21 1 0 1.665899 2.288866 0.281586 22 6 0 2.922015 0.601842 -0.404846 23 1 0 3.307200 1.369539 -1.099471 24 1 0 3.799176 0.194406 0.131582 25 6 0 2.292068 -0.539578 -1.247332 26 1 0 1.719447 -0.085800 -2.076816 27 1 0 3.114673 -1.115202 -1.707781 28 6 0 1.342155 -1.540707 -0.503418 29 1 0 0.385801 -1.600205 -1.051928 30 1 0 1.767915 -2.557424 -0.501896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7065234 0.6707740 0.6071198 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 416.8622725070 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005119 -0.002313 -0.004850 Ang= 0.85 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) = 0.916519817177E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0021 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 -0.004504261 -0.007052757 0.002699747 2 6 0.003009608 0.000900436 -0.000189191 3 6 -0.001025597 0.005680057 -0.004679211 4 1 -0.000146204 0.000414998 -0.000378917 5 6 0.003215944 0.000488875 -0.000415824 6 1 -0.000036215 -0.000190388 0.000283153 7 6 0.000091554 -0.000164081 0.000972684 8 1 0.000209286 0.000287677 -0.000251572 9 1 0.000049047 -0.000403806 -0.000066719 10 6 -0.000008816 -0.000094185 -0.000194128 11 1 0.000034579 0.000191899 0.000010043 12 1 -0.000292483 -0.000270728 -0.000084661 13 6 0.001966637 0.000289933 0.000052854 14 1 -0.000592799 0.000460291 0.000674277 15 1 -0.000628851 -0.000559921 -0.000433501 16 6 -0.000944719 0.002141519 0.001674946 17 1 -0.000103437 -0.001150417 -0.000032786 18 1 0.000587662 -0.000575433 -0.000710350 19 6 -0.000091681 0.000629754 0.000213520 20 1 0.000058292 0.000297423 -0.000074373 21 1 -0.000158360 -0.000194992 -0.000122525 22 6 -0.000144603 -0.000297785 0.000267092 23 1 0.000321079 -0.000034402 0.000137902 24 1 -0.000254173 -0.000210836 0.000255307 25 6 -0.000171737 0.000216332 0.000075321 26 1 -0.000350259 0.000186281 0.000319492 27 1 -0.000158934 0.000067108 -0.000394324 28 6 0.000177278 -0.000332694 0.000717056 29 1 -0.000312644 -0.000814119 -0.000512294 30 1 0.000204808 0.000093959 0.000186982 ------------------------------------------------------------------- Cartesian Forces: Max 0.007052757 RMS 0.001395626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005745669 RMS 0.000965517 Search for a saddle point. Step number 36 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03906 -0.00272 0.00154 0.00256 0.00598 Eigenvalues --- 0.01104 0.01419 0.01728 0.02056 0.02411 Eigenvalues --- 0.02820 0.03010 0.03061 0.03089 0.03161 Eigenvalues --- 0.03179 0.03295 0.03376 0.03429 0.03514 Eigenvalues --- 0.03647 0.04206 0.04292 0.04504 0.04650 Eigenvalues --- 0.05508 0.06045 0.06585 0.06705 0.06847 Eigenvalues --- 0.06863 0.07086 0.07340 0.07357 0.07418 Eigenvalues --- 0.07626 0.07639 0.07955 0.08852 0.09300 Eigenvalues --- 0.09594 0.09631 0.09991 0.11146 0.12844 Eigenvalues --- 0.13381 0.14842 0.15956 0.16372 0.16955 Eigenvalues --- 0.17686 0.23475 0.24219 0.24628 0.24724 Eigenvalues --- 0.25036 0.25286 0.25383 0.25405 0.25417 Eigenvalues --- 0.25446 0.25451 0.25477 0.25638 0.26348 Eigenvalues --- 0.26388 0.27166 0.27435 0.27528 0.30669 Eigenvalues --- 0.31629 0.32116 0.32824 0.34624 0.34775 Eigenvalues --- 0.35298 0.35569 0.41415 0.41883 0.42231 Eigenvalues --- 0.49250 0.51242 0.68264 1.43115 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D6 D16 1 -0.34766 -0.26443 0.21096 -0.20779 -0.19320 D18 D9 D28 D10 D2 1 -0.19159 0.18950 0.18607 0.18519 0.17201 RFO step: Lambda0=2.399399010D-04 Lambda=-2.81159174D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06110664 RMS(Int)= 0.00268771 Iteration 2 RMS(Cart)= 0.00316676 RMS(Int)= 0.00043723 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00043718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 0.00537 0.00000 -0.00639 -0.00639 2.63097 R2 2.65975 -0.00575 0.00000 -0.01714 -0.01661 2.64314 R3 2.82414 0.00006 0.00000 -0.00906 -0.00859 2.81555 R4 2.69890 0.00138 0.00000 0.03116 0.03119 2.73009 R5 2.79759 -0.00006 0.00000 -0.00511 -0.00504 2.79255 R6 2.05034 -0.00053 0.00000 0.00195 0.00195 2.05229 R7 2.83113 -0.00040 0.00000 -0.01058 -0.01041 2.82072 R8 2.04093 0.00025 0.00000 0.00336 0.00336 2.04429 R9 2.82434 -0.00012 0.00000 -0.00118 -0.00112 2.82322 R10 2.09622 0.00007 0.00000 0.00158 0.00158 2.09780 R11 2.09518 -0.00003 0.00000 0.00263 0.00263 2.09781 R12 2.91194 -0.00025 0.00000 -0.00036 -0.00051 2.91143 R13 2.08746 0.00006 0.00000 0.00631 0.00631 2.09377 R14 2.09099 0.00011 0.00000 -0.00195 -0.00195 2.08903 R15 2.90390 -0.00107 0.00000 0.00258 0.00197 2.90588 R16 2.08370 0.00003 0.00000 0.00779 0.00779 2.09149 R17 2.09491 -0.00009 0.00000 -0.00433 -0.00433 2.09058 R18 2.90627 -0.00081 0.00000 -0.00171 -0.00207 2.90420 R19 2.10174 -0.00005 0.00000 -0.00172 -0.00172 2.10002 R20 2.08840 0.00072 0.00000 0.00861 0.00861 2.09701 R21 2.09005 0.00005 0.00000 -0.00124 -0.00124 2.08881 R22 2.08699 -0.00005 0.00000 0.00046 0.00046 2.08745 R23 2.95412 -0.00035 0.00000 0.00100 0.00099 2.95511 R24 2.08747 -0.00001 0.00000 0.00056 0.00056 2.08802 R25 2.08998 0.00000 0.00000 -0.00235 -0.00235 2.08764 R26 2.93331 -0.00016 0.00000 0.00026 0.00017 2.93348 R27 2.08885 -0.00003 0.00000 0.00213 0.00213 2.09099 R28 2.08730 -0.00004 0.00000 -0.00178 -0.00178 2.08553 R29 2.96271 -0.00022 0.00000 -0.00262 -0.00266 2.96005 R30 2.08643 0.00068 0.00000 0.00295 0.00295 2.08938 R31 2.08298 0.00003 0.00000 0.00208 0.00208 2.08506 A1 1.87833 0.00537 0.00000 0.00691 0.00712 1.88545 A2 2.22796 -0.00395 0.00000 -0.00211 -0.00191 2.22606 A3 2.16732 -0.00138 0.00000 -0.00524 -0.00567 2.16164 A4 1.87870 0.00444 0.00000 -0.02945 -0.02954 1.84916 A5 2.34270 -0.00322 0.00000 0.02319 0.02311 2.36581 A6 2.00384 -0.00126 0.00000 0.00849 0.00862 2.01245 A7 2.16070 -0.00108 0.00000 -0.00421 -0.00378 2.15692 A8 2.08500 0.00197 0.00000 0.02224 0.02137 2.10637 A9 2.02218 -0.00087 0.00000 -0.01733 -0.01693 2.00526 A10 2.11994 -0.00043 0.00000 -0.00912 -0.00890 2.11104 A11 1.93368 0.00085 0.00000 0.00211 0.00168 1.93535 A12 2.04750 -0.00004 0.00000 0.00157 0.00165 2.04915 A13 1.90362 -0.00020 0.00000 -0.00368 -0.00321 1.90041 A14 1.91319 -0.00036 0.00000 -0.00495 -0.00467 1.90852 A15 1.96091 0.00084 0.00000 0.01872 0.01742 1.97832 A16 1.84796 0.00010 0.00000 -0.00180 -0.00198 1.84598 A17 1.91415 -0.00037 0.00000 0.00344 0.00366 1.91781 A18 1.92054 -0.00007 0.00000 -0.01292 -0.01244 1.90810 A19 1.91737 0.00033 0.00000 -0.02493 -0.02394 1.89343 A20 1.90975 0.00011 0.00000 0.01612 0.01639 1.92614 A21 1.94637 -0.00051 0.00000 0.02760 0.02504 1.97141 A22 1.85402 -0.00011 0.00000 -0.00112 -0.00137 1.85265 A23 1.92002 0.00019 0.00000 -0.02178 -0.02075 1.89927 A24 1.91402 0.00001 0.00000 0.00284 0.00276 1.91678 A25 1.93814 -0.00010 0.00000 -0.02888 -0.02746 1.91068 A26 1.90383 0.00052 0.00000 0.00437 0.00391 1.90774 A27 1.92143 -0.00069 0.00000 0.04652 0.04365 1.96509 A28 1.85739 -0.00010 0.00000 -0.00098 -0.00131 1.85609 A29 1.93394 0.00028 0.00000 -0.03447 -0.03317 1.90077 A30 1.90767 0.00013 0.00000 0.01271 0.01259 1.92027 A31 1.94317 -0.00053 0.00000 0.01421 0.01245 1.95562 A32 1.89830 0.00039 0.00000 0.00667 0.00689 1.90519 A33 1.92784 0.00022 0.00000 -0.00636 -0.00554 1.92230 A34 1.90828 0.00049 0.00000 0.00186 0.00217 1.91045 A35 1.93441 -0.00034 0.00000 -0.01459 -0.01404 1.92037 A36 1.84905 -0.00018 0.00000 -0.00217 -0.00240 1.84665 A37 1.95948 0.00036 0.00000 0.00533 0.00558 1.96506 A38 1.94640 -0.00039 0.00000 -0.00145 -0.00151 1.94489 A39 1.85168 0.00007 0.00000 -0.00976 -0.01008 1.84160 A40 1.85865 0.00000 0.00000 -0.00086 -0.00091 1.85774 A41 1.91326 -0.00035 0.00000 0.00624 0.00626 1.91952 A42 1.93553 0.00030 0.00000 0.00086 0.00100 1.93652 A43 1.89480 -0.00033 0.00000 -0.00455 -0.00450 1.89030 A44 1.88459 -0.00010 0.00000 0.00799 0.00818 1.89277 A45 2.03966 0.00065 0.00000 -0.01081 -0.01128 2.02838 A46 1.85925 0.00011 0.00000 0.00337 0.00332 1.86256 A47 1.88731 0.00007 0.00000 -0.00086 -0.00069 1.88662 A48 1.89044 -0.00044 0.00000 0.00608 0.00612 1.89656 A49 1.89194 0.00020 0.00000 -0.01105 -0.01082 1.88112 A50 1.88307 -0.00005 0.00000 0.01168 0.01192 1.89500 A51 2.04644 -0.00022 0.00000 -0.00023 -0.00106 2.04538 A52 1.86180 -0.00001 0.00000 0.00114 0.00107 1.86287 A53 1.88004 0.00014 0.00000 -0.00122 -0.00101 1.87903 A54 1.89258 -0.00005 0.00000 -0.00023 -0.00004 1.89254 A55 1.84686 -0.00051 0.00000 -0.00097 -0.00159 1.84527 A56 1.97086 0.00017 0.00000 0.00871 0.00889 1.97974 A57 1.95180 0.00024 0.00000 -0.01301 -0.01282 1.93898 A58 1.90022 0.00029 0.00000 -0.00104 -0.00083 1.89939 A59 1.93438 0.00003 0.00000 0.00371 0.00382 1.93819 A60 1.86038 -0.00021 0.00000 0.00288 0.00281 1.86319 D1 0.41207 -0.00014 0.00000 0.01065 0.01066 0.42274 D2 -3.12178 -0.00003 0.00000 0.01642 0.01622 -3.10557 D3 -2.58476 -0.00048 0.00000 0.01423 0.01443 -2.57032 D4 0.16457 -0.00037 0.00000 0.02000 0.01999 0.18456 D5 0.70154 -0.00024 0.00000 0.01133 0.01134 0.71287 D6 -2.63509 -0.00018 0.00000 0.01399 0.01391 -2.62117 D7 -2.57855 -0.00021 0.00000 0.00818 0.00807 -2.57049 D8 0.36801 -0.00015 0.00000 0.01084 0.01064 0.37865 D9 -1.37652 0.00083 0.00000 -0.01299 -0.01308 -1.38960 D10 0.63940 0.00064 0.00000 -0.01994 -0.01978 0.61962 D11 2.78049 0.00087 0.00000 -0.02717 -0.02716 2.75333 D12 1.93203 -0.00001 0.00000 -0.00982 -0.00977 1.92226 D13 -2.33523 -0.00020 0.00000 -0.01678 -0.01647 -2.35170 D14 -0.19414 0.00003 0.00000 -0.02401 -0.02386 -0.21800 D15 -2.34621 -0.00047 0.00000 0.01184 0.01180 -2.33441 D16 1.42584 -0.00109 0.00000 0.01910 0.01917 1.44501 D17 1.10196 0.00025 0.00000 0.00152 0.00169 1.10365 D18 -1.40918 -0.00037 0.00000 0.00879 0.00906 -1.40012 D19 2.15099 -0.00081 0.00000 -0.00441 -0.00443 2.14657 D20 0.06668 -0.00079 0.00000 -0.00594 -0.00603 0.06065 D21 -2.04261 -0.00098 0.00000 0.00001 -0.00008 -2.04269 D22 -1.40359 0.00019 0.00000 -0.00412 -0.00417 -1.40776 D23 2.79528 0.00020 0.00000 -0.00566 -0.00577 2.78951 D24 0.68600 0.00001 0.00000 0.00029 0.00018 0.68617 D25 0.21023 0.00018 0.00000 -0.05289 -0.05293 0.15729 D26 -1.89359 -0.00035 0.00000 -0.06845 -0.06823 -1.96182 D27 2.36725 -0.00048 0.00000 -0.06615 -0.06621 2.30104 D28 -3.11130 0.00018 0.00000 -0.04943 -0.04958 3.12231 D29 1.06807 -0.00034 0.00000 -0.06499 -0.06487 1.00319 D30 -0.95428 -0.00047 0.00000 -0.06269 -0.06285 -1.01713 D31 0.86331 0.00023 0.00000 -0.05342 -0.05341 0.80990 D32 -1.21368 0.00011 0.00000 -0.05639 -0.05635 -1.27003 D33 2.97121 0.00008 0.00000 -0.05690 -0.05697 2.91424 D34 -1.67672 -0.00019 0.00000 -0.04219 -0.04210 -1.71883 D35 2.52947 -0.00031 0.00000 -0.04517 -0.04505 2.48443 D36 0.43118 -0.00033 0.00000 -0.04568 -0.04566 0.38551 D37 -2.66024 -0.00012 0.00000 0.10687 0.10725 -2.55299 D38 1.59390 -0.00024 0.00000 0.11317 0.11338 1.70728 D39 -0.52676 0.00000 0.00000 0.08057 0.08090 -0.44587 D40 1.50278 -0.00018 0.00000 0.09658 0.09682 1.59960 D41 -0.52626 -0.00030 0.00000 0.10288 0.10295 -0.42332 D42 -2.64693 -0.00006 0.00000 0.07028 0.07047 -2.57646 D43 -0.52330 -0.00005 0.00000 0.10421 0.10425 -0.41905 D44 -2.55234 -0.00017 0.00000 0.11051 0.11038 -2.44196 D45 1.61018 0.00007 0.00000 0.07791 0.07790 1.68808 D46 -3.05014 -0.00053 0.00000 -0.15404 -0.15438 3.07866 D47 -1.00852 -0.00040 0.00000 -0.16945 -0.16942 -1.17794 D48 1.08465 -0.00034 0.00000 -0.12277 -0.12290 0.96175 D49 -0.91819 -0.00032 0.00000 -0.18213 -0.18253 -1.10072 D50 1.12343 -0.00019 0.00000 -0.19754 -0.19757 0.92586 D51 -3.06658 -0.00013 0.00000 -0.15086 -0.15105 3.06555 D52 1.11486 -0.00034 0.00000 -0.19448 -0.19451 0.92035 D53 -3.12671 -0.00021 0.00000 -0.20989 -0.20955 2.94693 D54 -1.03354 -0.00015 0.00000 -0.16321 -0.16303 -1.19656 D55 -0.90976 -0.00028 0.00000 0.10351 0.10377 -0.80599 D56 1.18818 0.00019 0.00000 0.12205 0.12192 1.31010 D57 -3.06304 0.00006 0.00000 0.11205 0.11221 -2.95083 D58 -3.06061 0.00014 0.00000 0.13159 0.13207 -2.92854 D59 -0.96268 0.00060 0.00000 0.15013 0.15022 -0.81245 D60 1.06929 0.00048 0.00000 0.14013 0.14052 1.20981 D61 1.18108 0.00002 0.00000 0.14531 0.14556 1.32665 D62 -3.00417 0.00048 0.00000 0.16385 0.16371 -2.84045 D63 -0.97220 0.00036 0.00000 0.15385 0.15401 -0.81819 D64 2.44441 -0.00015 0.00000 0.01280 0.01266 2.45707 D65 -1.82961 -0.00024 0.00000 0.01860 0.01850 -1.81111 D66 0.30534 -0.00045 0.00000 0.02547 0.02517 0.33051 D67 -1.71926 0.00014 0.00000 0.01686 0.01680 -1.70246 D68 0.28991 0.00004 0.00000 0.02266 0.02264 0.31256 D69 2.42486 -0.00017 0.00000 0.02952 0.02931 2.45417 D70 0.32811 0.00011 0.00000 0.02014 0.02015 0.34826 D71 2.33729 0.00001 0.00000 0.02594 0.02599 2.36327 D72 -1.81095 -0.00019 0.00000 0.03281 0.03265 -1.77830 D73 1.41766 -0.00018 0.00000 -0.08415 -0.08413 1.33353 D74 -2.85561 -0.00011 0.00000 -0.08241 -0.08233 -2.93794 D75 -0.71424 -0.00037 0.00000 -0.07332 -0.07330 -0.78754 D76 -0.72527 -0.00026 0.00000 -0.06966 -0.06969 -0.79497 D77 1.28464 -0.00020 0.00000 -0.06793 -0.06789 1.21675 D78 -2.85718 -0.00046 0.00000 -0.05883 -0.05886 -2.91604 D79 -2.73361 -0.00020 0.00000 -0.07631 -0.07641 -2.81002 D80 -0.72370 -0.00013 0.00000 -0.07458 -0.07461 -0.79831 D81 1.41766 -0.00040 0.00000 -0.06548 -0.06558 1.35209 D82 0.10304 0.00042 0.00000 0.07085 0.07085 0.17390 D83 2.22615 0.00049 0.00000 0.08008 0.08005 2.30620 D84 -2.01614 0.00043 0.00000 0.08510 0.08518 -1.93096 D85 -2.03500 0.00019 0.00000 0.08670 0.08673 -1.94826 D86 0.08811 0.00026 0.00000 0.09592 0.09593 0.18404 D87 2.12901 0.00020 0.00000 0.10094 0.10106 2.23006 D88 2.23953 0.00016 0.00000 0.08610 0.08602 2.32555 D89 -1.92055 0.00023 0.00000 0.09533 0.09522 -1.82533 D90 0.12034 0.00016 0.00000 0.10035 0.10035 0.22069 Item Value Threshold Converged? Maximum Force 0.005746 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.275298 0.001800 NO RMS Displacement 0.060997 0.001200 NO Predicted change in Energy=-1.610668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631102 0.339660 0.600285 2 6 0 0.724312 0.397303 0.913149 3 6 0 -1.142334 -0.858528 1.109518 4 1 0 -0.871764 -1.262494 2.080627 5 6 0 1.149664 -0.972078 1.089297 6 1 0 1.757116 -1.261447 1.936377 7 6 0 -1.397941 1.258594 -0.287065 8 1 0 -1.638067 2.184612 0.276111 9 1 0 -0.752332 1.578098 -1.131728 10 6 0 -2.691597 0.632790 -0.842465 11 1 0 -2.864710 1.030591 -1.861972 12 1 0 -3.561679 0.947795 -0.237661 13 6 0 -2.633271 -0.902243 -0.912215 14 1 0 -3.609952 -1.293359 -1.255811 15 1 0 -1.890847 -1.205796 -1.674142 16 6 0 -2.289165 -1.542118 0.442046 17 1 0 -3.177477 -1.498834 1.108362 18 1 0 -2.064994 -2.620488 0.306867 19 6 0 1.813019 1.375820 0.710709 20 1 0 2.292190 1.680139 1.659176 21 1 0 1.440630 2.301832 0.237387 22 6 0 2.855073 0.658068 -0.208178 23 1 0 3.246238 1.395993 -0.931598 24 1 0 3.710019 0.339932 0.414946 25 6 0 2.336601 -0.569553 -1.004332 26 1 0 1.737307 -0.192306 -1.854555 27 1 0 3.202750 -1.099636 -1.436489 28 6 0 1.457961 -1.607610 -0.227151 29 1 0 0.557642 -1.833669 -0.827810 30 1 0 1.997298 -2.560568 -0.091479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392248 0.000000 3 C 1.398688 2.258327 0.000000 4 H 2.194590 2.581742 1.086024 0.000000 5 C 2.265153 1.444700 2.294898 2.270076 0.000000 6 H 3.170532 2.205705 3.041850 2.632835 1.081794 7 C 1.489923 2.585787 2.549114 3.498387 3.655210 8 H 2.126715 3.030038 3.193903 3.965607 4.289220 9 H 2.132673 2.785009 3.333531 4.289807 3.879940 10 C 2.532408 3.847866 2.904218 3.930440 4.589400 11 H 3.395453 4.580767 3.919834 4.977364 5.369904 12 H 3.108096 4.471815 3.306195 4.182760 5.257707 13 C 2.799760 4.036600 2.512411 3.491387 4.280365 14 H 3.871097 5.133086 3.445722 4.316300 5.315703 15 H 3.024634 4.012862 2.903383 3.891020 4.115329 16 C 2.513026 3.614463 1.492661 2.184528 3.545339 17 H 3.181545 4.342511 2.133495 2.513458 4.359126 18 H 3.302214 4.153899 2.144774 2.532621 3.696414 19 C 2.656981 1.477755 3.726321 4.005675 2.469007 20 H 3.385819 2.158810 4.306147 4.341349 2.943532 21 H 2.876437 2.144060 4.173750 4.631319 3.395423 22 C 3.592828 2.421882 4.473885 4.776662 2.692441 23 H 4.300729 3.280332 5.339343 5.753172 3.753318 24 H 4.345076 3.027531 5.046194 5.131763 2.954918 25 C 3.494099 2.685334 4.081037 4.504525 2.440108 26 H 3.452331 3.005658 4.185918 4.841302 3.101553 27 H 4.573668 3.728843 5.041829 5.385005 3.257457 28 C 2.973331 2.420372 3.018169 3.297356 1.493982 29 H 2.859358 2.834775 2.755733 3.290660 2.183604 30 H 3.974713 3.373243 3.767841 3.825513 2.153141 6 7 8 9 10 6 H 0.000000 7 C 4.609630 0.000000 8 H 5.114595 1.110107 0.000000 9 H 4.875819 1.110112 1.770423 0.000000 10 C 5.576840 1.540664 2.183870 2.176701 0.000000 11 H 6.406416 2.164192 2.721731 2.301122 1.107974 12 H 6.156036 2.186504 2.343920 3.014808 1.105468 13 C 5.245856 2.566334 3.454161 3.120610 1.537724 14 H 6.244718 3.513392 4.281518 4.052981 2.173541 15 H 5.132893 2.870567 3.919471 3.056222 2.171010 16 C 4.322522 3.028179 3.786817 3.817639 2.557762 17 H 5.009209 3.566142 4.078015 4.512963 2.930124 18 H 4.371593 3.980577 4.824128 4.628257 3.506767 19 C 2.908705 3.364455 3.571136 3.164888 4.822448 20 H 3.002677 4.193163 4.196937 4.131424 5.673912 21 H 3.960264 3.069345 3.081171 2.684650 4.585529 22 C 3.080449 4.295926 4.770029 3.835723 5.582876 23 H 4.183868 4.690704 5.092830 4.007714 5.987345 24 H 2.948389 5.237176 5.658988 4.882400 6.530508 25 C 3.076083 4.219407 5.002294 3.764325 5.172485 26 H 3.938860 3.793667 4.645710 3.139285 4.617390 27 H 3.673182 5.296110 6.095309 4.786001 6.172316 28 C 2.211374 4.046590 4.921342 3.981506 4.755716 29 H 3.067068 3.698486 4.710240 3.667226 4.079361 30 H 2.420248 5.113892 5.988968 5.076528 5.722521 11 12 13 14 15 11 H 0.000000 12 H 1.769465 0.000000 13 C 2.165976 2.177064 0.000000 14 H 2.514669 2.462058 1.106768 0.000000 15 H 2.446449 3.081089 1.106287 1.771437 0.000000 16 C 3.501225 2.877666 1.536837 2.165427 2.179455 17 H 3.913910 2.818756 2.175962 2.412170 3.079548 18 H 4.321318 3.907586 2.182078 2.567125 2.440508 19 C 5.349675 5.474486 5.252899 6.356125 5.105965 20 H 6.278058 6.196943 6.127063 7.223165 6.077617 21 H 4.955735 5.204054 5.308893 6.376787 5.201551 22 C 5.965713 6.423358 5.749101 6.833897 5.305356 23 H 6.192156 6.857854 6.312756 7.371911 5.806059 24 H 6.992026 7.326185 6.598612 7.683817 6.174404 25 C 5.509051 6.138391 4.981847 5.995718 4.327213 26 H 4.761732 5.656273 4.527026 5.492175 3.771367 27 H 6.444608 7.168449 5.862846 6.817850 5.100243 28 C 5.321488 5.632672 4.207735 5.180795 3.670117 29 H 4.581044 5.005360 3.325147 4.224211 2.665634 30 H 6.298428 6.575120 4.986564 5.865385 4.411112 16 17 18 19 20 16 C 0.000000 17 H 1.111282 0.000000 18 H 1.109689 1.771474 0.000000 19 C 5.041276 5.772938 5.583239 0.000000 20 H 5.731767 6.350316 6.269704 1.105352 0.000000 21 H 5.359963 6.044052 6.043464 1.104629 1.770068 22 C 5.632655 6.540425 5.934751 1.563777 2.201925 23 H 6.415612 7.335228 6.773116 2.179839 2.775438 24 H 6.287532 7.162366 6.490497 2.181548 2.313980 25 C 4.943239 5.977633 5.029873 2.645748 3.486740 26 H 4.827923 5.885659 5.002530 3.007546 4.019981 27 H 5.821152 6.880619 5.753382 3.559451 4.259038 28 C 3.806977 4.825216 3.704364 3.147460 3.881167 29 H 3.130791 4.220425 2.963916 3.774100 4.641185 30 H 4.437979 5.417120 4.082216 4.021519 4.597319 21 22 23 24 25 21 H 0.000000 22 C 2.213851 0.000000 23 H 2.333943 1.104934 0.000000 24 H 3.005114 1.104729 1.773003 0.000000 25 C 3.254148 1.552330 2.167048 2.174348 0.000000 26 H 3.268786 2.164046 2.377270 3.053769 1.106503 27 H 4.180539 2.172361 2.546560 2.399477 1.103613 28 C 3.936982 2.661875 3.565923 3.045812 1.566391 29 H 4.360811 3.445415 4.203574 4.025725 2.189485 30 H 4.905197 3.333019 4.233205 3.406285 2.216431 26 27 28 29 30 26 H 0.000000 27 H 1.773570 0.000000 28 C 2.174756 2.182848 0.000000 29 H 2.267131 2.811741 1.105653 0.000000 30 H 2.963899 2.323034 1.103367 1.772900 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 -0.507316 0.486993 0.635070 2 6 0 0.864518 0.386136 0.850140 3 6 0 -1.100551 -0.707429 1.056683 4 1 0 -0.809102 -1.237200 1.958819 5 6 0 1.162876 -1.027414 0.854039 6 1 0 1.792171 -1.461151 1.619635 7 6 0 -1.235237 1.562884 -0.094629 8 1 0 -1.345757 2.440566 0.576040 9 1 0 -0.617103 1.911506 -0.948281 10 6 0 -2.617582 1.121919 -0.612624 11 1 0 -2.815991 1.641906 -1.570671 12 1 0 -3.411373 1.447907 0.084288 13 6 0 -2.715939 -0.395402 -0.842098 14 1 0 -3.746645 -0.655986 -1.149794 15 1 0 -2.057927 -0.681361 -1.684190 16 6 0 -2.350050 -1.206903 0.410683 17 1 0 -3.184836 -1.154883 1.142375 18 1 0 -2.242797 -2.280269 0.150312 19 6 0 2.029280 1.277044 0.667463 20 1 0 2.596437 1.431765 1.603517 21 1 0 1.720486 2.279023 0.319771 22 6 0 2.933737 0.570635 -0.394772 23 1 0 3.348406 1.343616 -1.066656 24 1 0 3.791486 0.110013 0.127262 25 6 0 2.246101 -0.510956 -1.270584 26 1 0 1.633393 0.009365 -2.030980 27 1 0 3.025871 -1.068178 -1.817780 28 6 0 1.321165 -1.542243 -0.539474 29 1 0 0.366005 -1.618599 -1.091116 30 1 0 1.771270 -2.549625 -0.541936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7028252 0.6720282 0.6088602 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 416.8436991788 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004499 -0.003039 0.003803 Ang= -0.76 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) = 0.919924274498E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0021 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 -0.001732061 0.002819367 -0.001114373 2 6 0.004394918 -0.009578711 0.002221030 3 6 0.002190402 -0.005909945 0.001605059 4 1 -0.000339951 0.000928194 0.001133589 5 6 -0.001370910 0.008882482 0.000576020 6 1 -0.001293874 -0.000174645 -0.000476398 7 6 -0.001028241 0.002378945 -0.000700824 8 1 -0.000325312 0.000059274 -0.000532786 9 1 0.000224007 -0.000043671 0.000251663 10 6 0.001251376 -0.001110800 -0.000931149 11 1 -0.001367560 0.000203958 0.000589976 12 1 0.000972207 -0.000473044 0.001128532 13 6 -0.002240321 0.000070453 -0.000733678 14 1 0.000276245 0.000255660 -0.001108379 15 1 0.000815132 -0.000133730 0.000704879 16 6 -0.001571538 0.001784227 -0.001089787 17 1 -0.000094390 -0.000397280 0.000116698 18 1 0.000191371 0.000662071 -0.000032631 19 6 -0.000345418 -0.000645668 -0.001544794 20 1 0.000108426 -0.000121706 0.000010632 21 1 0.000051637 -0.000075898 -0.000165379 22 6 -0.000014586 0.000226140 -0.000393028 23 1 0.000811249 -0.000317644 0.000133204 24 1 -0.000283503 -0.000289133 0.000488466 25 6 -0.000396573 0.000525469 -0.001187314 26 1 -0.000236462 -0.000324249 0.000062538 27 1 0.000396118 0.000536072 -0.000092625 28 6 0.000615570 0.000540645 0.001166370 29 1 0.000283509 -0.000494735 0.000538898 30 1 0.000058534 0.000217900 -0.000624410 ------------------------------------------------------------------- Cartesian Forces: Max 0.009578711 RMS 0.001817841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008083571 RMS 0.000903324 Search for a saddle point. Step number 37 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03947 0.00073 0.00247 0.00299 0.00597 Eigenvalues --- 0.01107 0.01420 0.01726 0.02051 0.02417 Eigenvalues --- 0.02819 0.03015 0.03062 0.03089 0.03161 Eigenvalues --- 0.03178 0.03297 0.03376 0.03432 0.03518 Eigenvalues --- 0.03648 0.04212 0.04303 0.04504 0.04648 Eigenvalues --- 0.05512 0.06049 0.06587 0.06710 0.06846 Eigenvalues --- 0.06866 0.07084 0.07341 0.07358 0.07422 Eigenvalues --- 0.07625 0.07640 0.07964 0.08857 0.09300 Eigenvalues --- 0.09602 0.09633 0.09995 0.11172 0.12907 Eigenvalues --- 0.13489 0.14943 0.16020 0.16537 0.17087 Eigenvalues --- 0.17820 0.23512 0.24226 0.24628 0.24724 Eigenvalues --- 0.25041 0.25294 0.25385 0.25405 0.25417 Eigenvalues --- 0.25447 0.25451 0.25478 0.25643 0.26351 Eigenvalues --- 0.26392 0.27183 0.27447 0.27548 0.30797 Eigenvalues --- 0.31670 0.32179 0.32883 0.34646 0.34781 Eigenvalues --- 0.35308 0.35569 0.41422 0.41922 0.42296 Eigenvalues --- 0.49258 0.51323 0.68289 1.43231 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D6 D16 1 -0.34658 -0.26477 0.20974 -0.20708 -0.19311 D18 D9 D28 D10 D30 1 -0.19179 0.18840 0.18708 0.18430 0.17142 RFO step: Lambda0=4.776323643D-05 Lambda=-1.53784955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06429137 RMS(Int)= 0.00252852 Iteration 2 RMS(Cart)= 0.00330720 RMS(Int)= 0.00032751 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00032746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 0.00282 0.00000 0.00300 0.00300 2.63397 R2 2.64314 0.00354 0.00000 0.00558 0.00574 2.64888 R3 2.81555 0.00207 0.00000 0.00526 0.00513 2.82068 R4 2.73009 -0.00808 0.00000 -0.03023 -0.03023 2.69985 R5 2.79255 0.00033 0.00000 0.00440 0.00436 2.79691 R6 2.05229 0.00058 0.00000 0.00105 0.00105 2.05334 R7 2.82072 0.00162 0.00000 0.00442 0.00473 2.82545 R8 2.04429 -0.00105 0.00000 -0.00290 -0.00290 2.04140 R9 2.82322 0.00031 0.00000 0.00142 0.00141 2.82462 R10 2.09780 -0.00015 0.00000 -0.00154 -0.00154 2.09626 R11 2.09781 -0.00007 0.00000 -0.00093 -0.00093 2.09688 R12 2.91143 -0.00007 0.00000 -0.00341 -0.00372 2.90771 R13 2.09377 -0.00026 0.00000 -0.00327 -0.00327 2.09050 R14 2.08903 -0.00028 0.00000 0.00167 0.00167 2.09070 R15 2.90588 -0.00090 0.00000 -0.00348 -0.00361 2.90227 R16 2.09149 0.00001 0.00000 -0.00181 -0.00181 2.08968 R17 2.09058 0.00010 0.00000 0.00067 0.00067 2.09125 R18 2.90420 0.00039 0.00000 -0.00114 -0.00102 2.90318 R19 2.10002 0.00013 0.00000 -0.00076 -0.00076 2.09925 R20 2.09701 -0.00060 0.00000 -0.00006 -0.00006 2.09695 R21 2.08881 0.00002 0.00000 0.00096 0.00096 2.08977 R22 2.08745 -0.00001 0.00000 -0.00150 -0.00150 2.08594 R23 2.95511 -0.00049 0.00000 -0.00040 -0.00041 2.95470 R24 2.08802 -0.00001 0.00000 -0.00157 -0.00157 2.08645 R25 2.08764 0.00014 0.00000 0.00238 0.00238 2.09001 R26 2.93348 -0.00088 0.00000 -0.00042 -0.00039 2.93309 R27 2.09099 -0.00003 0.00000 -0.00126 -0.00126 2.08973 R28 2.08553 0.00009 0.00000 0.00028 0.00028 2.08580 R29 2.96005 0.00004 0.00000 0.00254 0.00256 2.96261 R30 2.08938 -0.00042 0.00000 -0.00206 -0.00206 2.08732 R31 2.08506 -0.00024 0.00000 -0.00185 -0.00185 2.08321 A1 1.88545 0.00002 0.00000 -0.00467 -0.00411 1.88135 A2 2.22606 -0.00004 0.00000 -0.00006 0.00040 2.22645 A3 2.16164 0.00003 0.00000 0.00762 0.00638 2.16803 A4 1.84916 0.00224 0.00000 0.02332 0.02333 1.87250 A5 2.36581 -0.00176 0.00000 -0.01492 -0.01495 2.35086 A6 2.01245 -0.00040 0.00000 -0.00730 -0.00727 2.00518 A7 2.15692 0.00036 0.00000 0.00028 0.00060 2.15753 A8 2.10637 -0.00199 0.00000 -0.00958 -0.01019 2.09618 A9 2.00526 0.00148 0.00000 0.00839 0.00860 2.01386 A10 2.11104 -0.00010 0.00000 0.00729 0.00731 2.11835 A11 1.93535 0.00067 0.00000 -0.00028 -0.00036 1.93500 A12 2.04915 -0.00030 0.00000 0.00130 0.00126 2.05041 A13 1.90041 0.00021 0.00000 0.00602 0.00667 1.90708 A14 1.90852 0.00012 0.00000 0.00108 0.00162 1.91014 A15 1.97832 -0.00024 0.00000 -0.01571 -0.01760 1.96072 A16 1.84598 -0.00009 0.00000 0.00016 -0.00011 1.84587 A17 1.91781 -0.00023 0.00000 0.00077 0.00147 1.91928 A18 1.90810 0.00023 0.00000 0.00875 0.00909 1.91719 A19 1.89343 -0.00002 0.00000 0.01407 0.01474 1.90817 A20 1.92614 -0.00069 0.00000 -0.00994 -0.00938 1.91676 A21 1.97141 0.00117 0.00000 -0.01062 -0.01284 1.95857 A22 1.85265 0.00018 0.00000 0.00012 -0.00015 1.85250 A23 1.89927 -0.00037 0.00000 0.01122 0.01197 1.91124 A24 1.91678 -0.00033 0.00000 -0.00359 -0.00320 1.91358 A25 1.91068 -0.00002 0.00000 0.00503 0.00565 1.91633 A26 1.90774 0.00027 0.00000 0.00616 0.00613 1.91387 A27 1.96509 -0.00053 0.00000 -0.01899 -0.02009 1.94499 A28 1.85609 -0.00009 0.00000 0.00054 0.00035 1.85644 A29 1.90077 0.00054 0.00000 0.01317 0.01352 1.91429 A30 1.92027 -0.00014 0.00000 -0.00474 -0.00443 1.91584 A31 1.95562 0.00162 0.00000 0.00992 0.00941 1.96503 A32 1.90519 -0.00035 0.00000 0.00722 0.00705 1.91224 A33 1.92230 -0.00073 0.00000 -0.01684 -0.01644 1.90585 A34 1.91045 -0.00034 0.00000 0.00355 0.00355 1.91400 A35 1.92037 -0.00047 0.00000 -0.00277 -0.00258 1.91778 A36 1.84665 0.00018 0.00000 -0.00154 -0.00158 1.84508 A37 1.96506 -0.00060 0.00000 -0.00514 -0.00513 1.95993 A38 1.94489 0.00017 0.00000 0.00322 0.00322 1.94811 A39 1.84160 0.00084 0.00000 0.00211 0.00205 1.84365 A40 1.85774 0.00022 0.00000 0.00257 0.00257 1.86031 A41 1.91952 -0.00029 0.00000 -0.00558 -0.00557 1.91396 A42 1.93652 -0.00037 0.00000 0.00268 0.00267 1.93920 A43 1.89030 0.00079 0.00000 0.00934 0.00931 1.89960 A44 1.89277 -0.00035 0.00000 -0.00799 -0.00801 1.88476 A45 2.02838 -0.00051 0.00000 0.00034 0.00034 2.02872 A46 1.86256 -0.00014 0.00000 -0.00224 -0.00220 1.86036 A47 1.88662 -0.00013 0.00000 0.00395 0.00390 1.89052 A48 1.89656 0.00037 0.00000 -0.00355 -0.00359 1.89297 A49 1.88112 0.00112 0.00000 0.00858 0.00860 1.88971 A50 1.89500 -0.00041 0.00000 -0.00617 -0.00619 1.88881 A51 2.04538 -0.00147 0.00000 -0.00646 -0.00644 2.03894 A52 1.86287 -0.00021 0.00000 0.00037 0.00038 1.86325 A53 1.87903 -0.00005 0.00000 -0.00173 -0.00173 1.87730 A54 1.89254 0.00111 0.00000 0.00599 0.00596 1.89849 A55 1.84527 0.00071 0.00000 -0.00017 -0.00020 1.84507 A56 1.97974 -0.00078 0.00000 -0.00457 -0.00458 1.97517 A57 1.93898 0.00056 0.00000 0.00963 0.00966 1.94864 A58 1.89939 0.00031 0.00000 0.00015 0.00017 1.89956 A59 1.93819 -0.00071 0.00000 -0.00147 -0.00150 1.93669 A60 1.86319 -0.00012 0.00000 -0.00368 -0.00367 1.85952 D1 0.42274 -0.00136 0.00000 -0.01118 -0.01128 0.41145 D2 -3.10557 -0.00086 0.00000 -0.00641 -0.00655 -3.11212 D3 -2.57032 -0.00148 0.00000 -0.03306 -0.03291 -2.60324 D4 0.18456 -0.00099 0.00000 -0.02829 -0.02818 0.15638 D5 0.71287 0.00032 0.00000 -0.01030 -0.01053 0.70234 D6 -2.62117 -0.00055 0.00000 -0.01534 -0.01592 -2.63709 D7 -2.57049 0.00043 0.00000 0.00983 0.00962 -2.56087 D8 0.37865 -0.00044 0.00000 0.00479 0.00423 0.38288 D9 -1.38960 -0.00025 0.00000 0.10401 0.10375 -1.28585 D10 0.61962 -0.00017 0.00000 0.10809 0.10819 0.72781 D11 2.75333 0.00005 0.00000 0.10934 0.10899 2.86232 D12 1.92226 -0.00039 0.00000 0.08001 0.07973 2.00199 D13 -2.35170 -0.00032 0.00000 0.08408 0.08417 -2.26753 D14 -0.21800 -0.00009 0.00000 0.08534 0.08498 -0.13302 D15 -2.33441 0.00050 0.00000 0.00103 0.00109 -2.33331 D16 1.44501 0.00017 0.00000 -0.01154 -0.01150 1.43351 D17 1.10365 0.00061 0.00000 0.00105 0.00107 1.10471 D18 -1.40012 0.00029 0.00000 -0.01153 -0.01152 -1.41165 D19 2.14657 -0.00036 0.00000 0.00290 0.00292 2.14948 D20 0.06065 -0.00035 0.00000 0.00089 0.00090 0.06155 D21 -2.04269 -0.00052 0.00000 -0.00543 -0.00541 -2.04810 D22 -1.40776 0.00054 0.00000 0.01246 0.01246 -1.39530 D23 2.78951 0.00055 0.00000 0.01045 0.01044 2.79995 D24 0.68617 0.00038 0.00000 0.00413 0.00413 0.69030 D25 0.15729 0.00044 0.00000 -0.05081 -0.05077 0.10652 D26 -1.96182 0.00005 0.00000 -0.06674 -0.06652 -2.02834 D27 2.30104 0.00045 0.00000 -0.05956 -0.05939 2.24165 D28 3.12231 -0.00044 0.00000 -0.05609 -0.05637 3.06594 D29 1.00319 -0.00083 0.00000 -0.07202 -0.07212 0.93107 D30 -1.01713 -0.00043 0.00000 -0.06484 -0.06499 -1.08212 D31 0.80990 0.00031 0.00000 0.01797 0.01800 0.82790 D32 -1.27003 -0.00009 0.00000 0.02048 0.02049 -1.24954 D33 2.91424 0.00020 0.00000 0.02143 0.02146 2.93570 D34 -1.71883 -0.00007 0.00000 0.00344 0.00348 -1.71535 D35 2.48443 -0.00047 0.00000 0.00595 0.00596 2.49039 D36 0.38551 -0.00018 0.00000 0.00691 0.00693 0.39245 D37 -2.55299 -0.00055 0.00000 -0.13916 -0.13880 -2.69179 D38 1.70728 -0.00037 0.00000 -0.14192 -0.14183 1.56545 D39 -0.44587 -0.00028 0.00000 -0.12208 -0.12182 -0.56768 D40 1.59960 -0.00048 0.00000 -0.13656 -0.13629 1.46331 D41 -0.42332 -0.00031 0.00000 -0.13932 -0.13932 -0.56264 D42 -2.57646 -0.00021 0.00000 -0.11948 -0.11931 -2.69577 D43 -0.41905 -0.00038 0.00000 -0.14217 -0.14223 -0.56127 D44 -2.44196 -0.00021 0.00000 -0.14492 -0.14525 -2.58722 D45 1.68808 -0.00011 0.00000 -0.12509 -0.12524 1.56283 D46 3.07866 0.00037 0.00000 0.08346 0.08341 -3.12111 D47 -1.17794 0.00040 0.00000 0.09043 0.09058 -1.08736 D48 0.96175 0.00005 0.00000 0.07583 0.07574 1.03749 D49 -1.10072 0.00084 0.00000 0.10216 0.10197 -0.99876 D50 0.92586 0.00087 0.00000 0.10913 0.10913 1.03499 D51 3.06555 0.00052 0.00000 0.09454 0.09430 -3.12334 D52 0.92035 0.00067 0.00000 0.10666 0.10679 1.02714 D53 2.94693 0.00070 0.00000 0.11364 0.11396 3.06089 D54 -1.19656 0.00035 0.00000 0.09904 0.09912 -1.09744 D55 -0.80599 -0.00012 0.00000 0.01513 0.01564 -0.79035 D56 1.31010 0.00027 0.00000 0.03323 0.03342 1.34352 D57 -2.95083 0.00002 0.00000 0.03184 0.03209 -2.91874 D58 -2.92854 -0.00012 0.00000 0.01204 0.01243 -2.91611 D59 -0.81245 0.00027 0.00000 0.03014 0.03021 -0.78224 D60 1.20981 0.00003 0.00000 0.02875 0.02888 1.23868 D61 1.32665 -0.00024 0.00000 0.00648 0.00671 1.33336 D62 -2.84045 0.00015 0.00000 0.02458 0.02450 -2.81595 D63 -0.81819 -0.00010 0.00000 0.02319 0.02316 -0.79503 D64 2.45707 0.00059 0.00000 0.01252 0.01253 2.46960 D65 -1.81111 0.00066 0.00000 0.01060 0.01058 -1.80052 D66 0.33051 0.00049 0.00000 -0.00024 -0.00025 0.33026 D67 -1.70246 0.00021 0.00000 0.00454 0.00457 -1.69789 D68 0.31256 0.00028 0.00000 0.00263 0.00262 0.31517 D69 2.45417 0.00011 0.00000 -0.00821 -0.00822 2.44596 D70 0.34826 0.00007 0.00000 0.00587 0.00589 0.35415 D71 2.36327 0.00014 0.00000 0.00396 0.00394 2.36722 D72 -1.77830 -0.00002 0.00000 -0.00688 -0.00689 -1.78518 D73 1.33353 0.00030 0.00000 0.00960 0.00961 1.34314 D74 -2.93794 0.00043 0.00000 0.01135 0.01134 -2.92660 D75 -0.78754 0.00049 0.00000 0.00949 0.00950 -0.77804 D76 -0.79497 -0.00027 0.00000 -0.00598 -0.00599 -0.80095 D77 1.21675 -0.00015 0.00000 -0.00424 -0.00425 1.21249 D78 -2.91604 -0.00008 0.00000 -0.00609 -0.00609 -2.92213 D79 -2.81002 -0.00024 0.00000 -0.00358 -0.00357 -2.81360 D80 -0.79831 -0.00011 0.00000 -0.00184 -0.00184 -0.80015 D81 1.35209 -0.00005 0.00000 -0.00369 -0.00368 1.34841 D82 0.17390 0.00099 0.00000 -0.01006 -0.01003 0.16387 D83 2.30620 0.00065 0.00000 -0.01552 -0.01549 2.29071 D84 -1.93096 0.00028 0.00000 -0.02076 -0.02073 -1.95169 D85 -1.94826 0.00057 0.00000 -0.01554 -0.01554 -1.96380 D86 0.18404 0.00023 0.00000 -0.02100 -0.02100 0.16305 D87 2.23006 -0.00014 0.00000 -0.02624 -0.02624 2.20383 D88 2.32555 0.00028 0.00000 -0.01812 -0.01811 2.30743 D89 -1.82533 -0.00006 0.00000 -0.02357 -0.02358 -1.84891 D90 0.22069 -0.00043 0.00000 -0.02882 -0.02882 0.19187 Item Value Threshold Converged? Maximum Force 0.008084 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.353957 0.001800 NO RMS Displacement 0.064412 0.001200 NO Predicted change in Energy=-1.009367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632096 0.324434 0.558578 2 6 0 0.719188 0.387722 0.894439 3 6 0 -1.145294 -0.874806 1.071692 4 1 0 -0.880205 -1.274168 2.046832 5 6 0 1.166667 -0.952122 1.108372 6 1 0 1.764983 -1.214619 1.968649 7 6 0 -1.393200 1.250857 -0.330485 8 1 0 -1.559172 2.211763 0.198327 9 1 0 -0.777345 1.498626 -1.219636 10 6 0 -2.740719 0.657416 -0.777258 11 1 0 -3.040147 1.112680 -1.739989 12 1 0 -3.529487 0.928472 -0.050355 13 6 0 -2.681061 -0.869743 -0.928732 14 1 0 -3.661297 -1.250803 -1.270421 15 1 0 -1.950798 -1.137504 -1.715929 16 6 0 -2.293451 -1.550426 0.392874 17 1 0 -3.170105 -1.569095 1.074914 18 1 0 -2.033831 -2.613318 0.207953 19 6 0 1.798284 1.379049 0.686097 20 1 0 2.261501 1.701098 1.637223 21 1 0 1.421879 2.292477 0.193738 22 6 0 2.865535 0.659792 -0.201805 23 1 0 3.271136 1.384602 -0.929254 24 1 0 3.707709 0.361928 0.450292 25 6 0 2.379704 -0.592312 -0.979814 26 1 0 1.794780 -0.251768 -1.854324 27 1 0 3.265885 -1.118415 -1.375018 28 6 0 1.495276 -1.617296 -0.189229 29 1 0 0.602000 -1.857591 -0.792862 30 1 0 2.034270 -2.566430 -0.034662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393835 0.000000 3 C 1.401725 2.258692 0.000000 4 H 2.198178 2.578361 1.086582 0.000000 5 C 2.273196 1.428701 2.313545 2.274666 0.000000 6 H 3.178517 2.194336 3.064265 2.647012 1.080260 7 C 1.492639 2.589908 2.558515 3.505788 3.671015 8 H 2.133369 3.000437 3.234342 4.003709 4.274173 9 H 2.135853 2.818338 3.319450 4.285881 3.899355 10 C 2.518258 3.852046 2.883002 3.894614 4.627514 11 H 3.421031 4.647405 3.930155 4.970152 5.483964 12 H 3.021677 4.385919 3.192988 4.033425 5.189716 13 C 2.799358 4.057938 2.521964 3.501518 4.354491 14 H 3.873327 5.153642 3.457909 4.328878 5.390464 15 H 3.008258 4.033504 2.913533 3.914488 4.210657 16 C 2.510510 3.617178 1.495166 2.192980 3.583619 17 H 3.208355 4.357556 2.140538 2.505045 4.380567 18 H 3.273864 4.129965 2.134940 2.550618 3.716654 19 C 2.652400 1.480063 3.727358 4.008175 2.451860 20 H 3.381063 2.157642 4.308290 4.346297 2.918548 21 H 2.867946 2.147754 4.170475 4.631901 3.380697 22 C 3.595007 2.425403 4.479234 4.777775 2.683465 23 H 4.309620 3.291210 5.349165 5.758453 3.747131 24 H 4.341318 3.021455 5.046513 5.125886 2.935420 25 C 3.504000 2.688979 4.088288 4.500280 2.441606 26 H 3.470423 3.020189 4.194495 4.839408 3.108471 27 H 4.584197 3.728880 5.050172 5.378046 3.256009 28 C 2.975776 2.407643 3.018911 3.280338 1.494727 29 H 2.847914 2.811075 2.737785 3.255945 2.180232 30 H 3.977253 3.364474 3.767658 3.807457 2.159920 6 7 8 9 10 6 H 0.000000 7 C 4.619384 0.000000 8 H 5.091575 1.109292 0.000000 9 H 4.897988 1.109620 1.769305 0.000000 10 C 5.598738 1.538696 2.182616 2.181323 0.000000 11 H 6.500738 2.172149 2.675508 2.353720 1.106243 12 H 6.058104 2.178561 2.364492 3.044106 1.106351 13 C 5.317994 2.552143 3.467648 3.052528 1.535813 14 H 6.319604 3.505146 4.308772 3.984861 2.175311 15 H 5.233458 2.816849 3.877543 2.927879 2.174124 16 C 4.366545 3.029998 3.838110 3.767689 2.538469 17 H 5.027872 3.617274 4.202190 4.516765 2.927843 18 H 4.414453 3.953754 4.848382 4.530436 3.488271 19 C 2.893642 3.351931 3.493400 3.206241 4.823351 20 H 2.976202 4.175097 4.114455 4.175791 5.651655 21 H 3.945599 3.047039 2.982147 2.732107 4.576404 22 C 3.071727 4.301481 4.706034 3.874300 5.635711 23 H 4.174002 4.704513 5.028668 4.060483 6.057582 24 H 2.926619 5.236323 5.587970 4.918989 6.570877 25 C 3.075481 4.248966 4.976505 3.794271 5.274617 26 H 3.942473 3.839686 4.640190 3.175301 4.749468 27 H 3.666343 5.330251 6.070146 4.818791 6.292073 28 C 2.211635 4.073027 4.913405 3.991931 4.843939 29 H 3.064618 3.722508 4.713042 3.653617 4.183214 30 H 2.431700 5.138750 5.983163 5.082718 5.809058 11 12 13 14 15 11 H 0.000000 12 H 1.768686 0.000000 13 C 2.171885 2.173695 0.000000 14 H 2.488448 2.501034 1.105812 0.000000 15 H 2.500117 3.087823 1.106643 1.771192 0.000000 16 C 3.492677 2.805204 1.536298 2.174241 2.175998 17 H 3.890050 2.762829 2.177810 2.417266 3.076002 18 H 4.323218 3.853308 2.179682 2.586635 2.426158 19 C 5.419157 5.397270 5.265859 6.367976 5.114527 20 H 6.313421 6.081153 6.133700 7.228254 6.086440 21 H 5.004088 5.141606 5.300348 6.366889 5.175572 22 C 6.119494 6.402456 5.799364 6.884174 5.359096 23 H 6.368950 6.872335 6.364803 7.424310 5.852219 24 H 7.134040 7.276581 6.650947 7.737183 6.241755 25 C 5.732334 6.172133 5.068621 6.083729 4.426325 26 H 5.025069 5.744136 4.612133 5.577436 3.851368 27 H 6.699032 7.219526 5.968850 6.929236 5.227845 28 C 5.516130 5.634577 4.306679 5.281433 3.799531 29 H 4.794246 5.038119 3.431150 4.332661 2.808443 30 H 6.495668 6.570387 5.090428 5.974735 4.555135 16 17 18 19 20 16 C 0.000000 17 H 1.110878 0.000000 18 H 1.109657 1.770069 0.000000 19 C 5.040844 5.790304 5.554523 0.000000 20 H 5.733097 6.364958 6.253549 1.105860 0.000000 21 H 5.348947 6.064200 6.000746 1.103833 1.771538 22 C 5.643921 6.559489 5.906347 1.563562 2.197999 23 H 6.428611 7.364143 6.739382 2.186020 2.776029 24 H 6.298756 7.171006 6.471174 2.176246 2.300804 25 C 4.963934 5.998033 4.997454 2.645671 3.481751 26 H 4.842525 5.913195 4.948552 3.018827 4.027706 27 H 5.849640 6.901249 5.729530 3.555190 4.246415 28 C 3.833767 4.833855 3.688415 3.136255 3.864553 29 H 3.143876 4.219075 2.918965 3.754232 4.617740 30 H 4.465896 5.413996 4.075599 4.017710 4.588968 21 22 23 24 25 21 H 0.000000 22 C 2.215007 0.000000 23 H 2.346295 1.104103 0.000000 24 H 3.002975 1.105988 1.771893 0.000000 25 C 3.258322 1.552126 2.169193 2.172412 0.000000 26 H 3.287369 2.169857 2.390207 3.057315 1.105837 27 H 4.182766 2.167655 2.542406 2.391313 1.103760 28 C 3.929169 2.657611 3.565488 3.036639 1.567747 29 H 4.343805 3.436591 4.201751 4.014614 2.190004 30 H 4.902669 3.335783 4.235657 3.407471 2.215802 26 27 28 29 30 26 H 0.000000 27 H 1.773403 0.000000 28 C 2.174146 2.188615 0.000000 29 H 2.264530 2.825167 1.104562 0.000000 30 H 2.954012 2.325978 1.102389 1.768818 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 -0.514966 0.469358 0.599154 2 6 0 0.856276 0.385269 0.834526 3 6 0 -1.096785 -0.733637 1.022383 4 1 0 -0.802635 -1.258546 1.927153 5 6 0 1.196252 -1.001878 0.872316 6 1 0 1.825906 -1.405554 1.651768 7 6 0 -1.249261 1.547079 -0.127001 8 1 0 -1.292747 2.453909 0.510413 9 1 0 -0.675652 1.840837 -1.030293 10 6 0 -2.671475 1.117981 -0.527959 11 1 0 -2.993930 1.699677 -1.411942 12 1 0 -3.381767 1.370113 0.281935 13 6 0 -2.758381 -0.382844 -0.842112 14 1 0 -3.789582 -0.642989 -1.145049 15 1 0 -2.110031 -0.620300 -1.706932 16 6 0 -2.343972 -1.234661 0.367386 17 1 0 -3.170426 -1.257425 1.109345 18 1 0 -2.193132 -2.288133 0.053088 19 6 0 2.002644 1.302703 0.648138 20 1 0 2.556239 1.478968 1.589089 21 1 0 1.676430 2.292477 0.284296 22 6 0 2.938843 0.601806 -0.389649 23 1 0 3.356959 1.367282 -1.066606 24 1 0 3.793529 0.166326 0.160878 25 6 0 2.291779 -0.513031 -1.254252 26 1 0 1.681409 -0.031558 -2.040705 27 1 0 3.098715 -1.062377 -1.769381 28 6 0 1.375426 -1.543971 -0.509074 29 1 0 0.425364 -1.642777 -1.063760 30 1 0 1.837074 -2.544962 -0.496439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7235016 0.6654664 0.5993182 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 416.4533958855 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001120 -0.000193 -0.004807 Ang= -0.57 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) = 0.909638068341E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0021 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 -0.004098143 -0.001530407 0.001223348 2 6 0.003691104 0.001011091 0.001309227 3 6 -0.002124145 0.001902319 -0.001690934 4 1 -0.000141682 0.000344065 -0.000402522 5 6 0.003018119 -0.000463283 0.000081531 6 1 0.000088972 -0.000255685 -0.000025838 7 6 0.000369801 -0.000160913 -0.000251648 8 1 -0.000067020 -0.000019897 -0.000156689 9 1 0.000080796 -0.000265057 0.000033294 10 6 -0.000249766 0.000463056 -0.000980967 11 1 -0.000475998 0.000231165 0.000276092 12 1 0.000316417 -0.000362470 0.000527349 13 6 -0.000784871 0.000365130 -0.000202586 14 1 0.000236848 -0.000033888 -0.000359809 15 1 0.000383278 0.000223324 0.000201382 16 6 -0.000370944 -0.001051659 0.000744919 17 1 0.000205809 0.000009866 0.000053901 18 1 -0.000315368 -0.000187479 -0.000188451 19 6 0.000124661 0.000369760 -0.000297378 20 1 0.000033630 0.000402392 -0.000081617 21 1 -0.000087680 -0.000134013 -0.000270719 22 6 0.000114682 -0.000377659 0.000284992 23 1 0.000175319 0.000041319 0.000106661 24 1 -0.000159768 -0.000241527 0.000040502 25 6 -0.000422763 0.000448774 -0.000250789 26 1 -0.000077272 0.000178358 0.000121693 27 1 -0.000084108 -0.000034621 -0.000132256 28 6 0.000474900 -0.000385913 0.000331512 29 1 -0.000136279 -0.000645072 -0.000154922 30 1 0.000281474 0.000158925 0.000110721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098143 RMS 0.000855131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007106258 RMS 0.000947645 Search for a saddle point. Step number 38 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03986 0.00073 0.00250 0.00280 0.00595 Eigenvalues --- 0.01105 0.01419 0.01723 0.02056 0.02416 Eigenvalues --- 0.02824 0.03018 0.03062 0.03090 0.03162 Eigenvalues --- 0.03180 0.03297 0.03376 0.03434 0.03520 Eigenvalues --- 0.03648 0.04216 0.04313 0.04507 0.04652 Eigenvalues --- 0.05518 0.06048 0.06589 0.06710 0.06848 Eigenvalues --- 0.06866 0.07087 0.07343 0.07360 0.07428 Eigenvalues --- 0.07627 0.07649 0.07973 0.08865 0.09306 Eigenvalues --- 0.09603 0.09634 0.09991 0.11184 0.12914 Eigenvalues --- 0.13534 0.14947 0.15992 0.16515 0.17052 Eigenvalues --- 0.17788 0.23517 0.24240 0.24640 0.24730 Eigenvalues --- 0.25050 0.25291 0.25384 0.25405 0.25417 Eigenvalues --- 0.25447 0.25452 0.25478 0.25642 0.26356 Eigenvalues --- 0.26393 0.27178 0.27450 0.27549 0.30784 Eigenvalues --- 0.31663 0.32172 0.32924 0.34704 0.34792 Eigenvalues --- 0.35321 0.35610 0.41484 0.41957 0.42321 Eigenvalues --- 0.49273 0.51354 0.68284 1.43305 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D6 D9 1 -0.34730 -0.26323 0.22066 -0.20721 0.19851 D10 D16 D18 D28 D32 1 0.19544 -0.19367 -0.19198 0.17965 0.17021 RFO step: Lambda0=7.014471001D-05 Lambda=-8.66564610D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06661228 RMS(Int)= 0.00262763 Iteration 2 RMS(Cart)= 0.00339584 RMS(Int)= 0.00042173 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00042169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63397 0.00711 0.00000 -0.00080 -0.00080 2.63317 R2 2.64888 -0.00067 0.00000 0.01214 0.01247 2.66135 R3 2.82068 0.00049 0.00000 0.00094 0.00084 2.82152 R4 2.69985 0.00235 0.00000 0.01022 0.01023 2.71008 R5 2.79691 0.00047 0.00000 0.00125 0.00127 2.79818 R6 2.05334 -0.00052 0.00000 -0.00259 -0.00259 2.05075 R7 2.82545 0.00085 0.00000 -0.00088 -0.00042 2.82503 R8 2.04140 0.00009 0.00000 -0.00021 -0.00021 2.04119 R9 2.82462 0.00029 0.00000 -0.00199 -0.00199 2.82263 R10 2.09626 -0.00008 0.00000 -0.00111 -0.00111 2.09515 R11 2.09688 -0.00004 0.00000 -0.00040 -0.00040 2.09647 R12 2.90771 0.00016 0.00000 -0.00107 -0.00154 2.90617 R13 2.09050 -0.00002 0.00000 -0.00336 -0.00336 2.08713 R14 2.09070 0.00003 0.00000 0.00148 0.00148 2.09219 R15 2.90227 -0.00036 0.00000 0.00119 0.00095 2.90321 R16 2.08968 -0.00009 0.00000 -0.00281 -0.00281 2.08688 R17 2.09125 0.00006 0.00000 0.00063 0.00063 2.09188 R18 2.90318 0.00046 0.00000 0.00563 0.00569 2.90888 R19 2.09925 -0.00013 0.00000 -0.00246 -0.00246 2.09679 R20 2.09695 0.00014 0.00000 0.00305 0.00305 2.10000 R21 2.08977 0.00006 0.00000 -0.00054 -0.00054 2.08924 R22 2.08594 0.00004 0.00000 0.00027 0.00027 2.08622 R23 2.95470 -0.00011 0.00000 -0.00010 -0.00009 2.95461 R24 2.08645 0.00002 0.00000 -0.00064 -0.00064 2.08581 R25 2.09001 -0.00003 0.00000 0.00045 0.00045 2.09046 R26 2.93309 -0.00032 0.00000 -0.00057 -0.00058 2.93251 R27 2.08973 0.00000 0.00000 -0.00013 -0.00013 2.08960 R28 2.08580 0.00000 0.00000 0.00011 0.00011 2.08591 R29 2.96261 -0.00007 0.00000 -0.00015 -0.00017 2.96244 R30 2.08732 0.00034 0.00000 0.00336 0.00336 2.09068 R31 2.08321 0.00002 0.00000 -0.00035 -0.00035 2.08286 A1 1.88135 0.00543 0.00000 0.00908 0.00992 1.89127 A2 2.22645 -0.00357 0.00000 0.00009 0.00088 2.22733 A3 2.16803 -0.00185 0.00000 -0.00950 -0.01115 2.15688 A4 1.87250 0.00519 0.00000 0.00960 0.00961 1.88211 A5 2.35086 -0.00369 0.00000 -0.01053 -0.01052 2.34034 A6 2.00518 -0.00166 0.00000 0.00028 0.00027 2.00545 A7 2.15753 -0.00074 0.00000 -0.00843 -0.00800 2.14952 A8 2.09618 0.00135 0.00000 0.00880 0.00776 2.10395 A9 2.01386 -0.00058 0.00000 0.00273 0.00314 2.01700 A10 2.11835 -0.00016 0.00000 -0.00463 -0.00462 2.11373 A11 1.93500 0.00066 0.00000 0.00561 0.00556 1.94056 A12 2.05041 -0.00031 0.00000 0.00075 0.00076 2.05117 A13 1.90708 -0.00039 0.00000 0.00434 0.00523 1.91232 A14 1.91014 -0.00037 0.00000 -0.00028 0.00049 1.91063 A15 1.96072 0.00119 0.00000 -0.01370 -0.01635 1.94437 A16 1.84587 0.00021 0.00000 0.00367 0.00330 1.84916 A17 1.91928 -0.00059 0.00000 0.00210 0.00288 1.92216 A18 1.91719 -0.00012 0.00000 0.00495 0.00560 1.92279 A19 1.90817 0.00014 0.00000 0.01277 0.01387 1.92204 A20 1.91676 -0.00011 0.00000 -0.00294 -0.00270 1.91406 A21 1.95857 -0.00008 0.00000 -0.02401 -0.02646 1.93210 A22 1.85250 0.00002 0.00000 0.00324 0.00285 1.85534 A23 1.91124 0.00013 0.00000 0.01436 0.01525 1.92648 A24 1.91358 -0.00009 0.00000 -0.00173 -0.00131 1.91228 A25 1.91633 0.00009 0.00000 0.00863 0.00920 1.92553 A26 1.91387 0.00004 0.00000 -0.00332 -0.00305 1.91082 A27 1.94499 -0.00035 0.00000 -0.01127 -0.01278 1.93222 A28 1.85644 -0.00004 0.00000 0.00213 0.00190 1.85834 A29 1.91429 0.00022 0.00000 0.00688 0.00762 1.92192 A30 1.91584 0.00006 0.00000 -0.00237 -0.00227 1.91357 A31 1.96503 -0.00037 0.00000 -0.00613 -0.00737 1.95766 A32 1.91224 0.00007 0.00000 0.00544 0.00573 1.91798 A33 1.90585 0.00029 0.00000 -0.00182 -0.00136 1.90449 A34 1.91400 0.00011 0.00000 0.00568 0.00607 1.92007 A35 1.91778 0.00001 0.00000 -0.00285 -0.00257 1.91522 A36 1.84508 -0.00009 0.00000 0.00007 -0.00008 1.84500 A37 1.95993 0.00024 0.00000 0.00373 0.00375 1.96368 A38 1.94811 -0.00044 0.00000 -0.00334 -0.00333 1.94477 A39 1.84365 0.00049 0.00000 -0.00156 -0.00160 1.84206 A40 1.86031 0.00005 0.00000 0.00085 0.00085 1.86115 A41 1.91396 -0.00040 0.00000 -0.00018 -0.00017 1.91378 A42 1.93920 0.00005 0.00000 0.00054 0.00055 1.93974 A43 1.89960 -0.00037 0.00000 0.00232 0.00234 1.90195 A44 1.88476 0.00000 0.00000 -0.00143 -0.00142 1.88333 A45 2.02872 0.00066 0.00000 -0.00193 -0.00200 2.02672 A46 1.86036 0.00011 0.00000 0.00088 0.00088 1.86124 A47 1.89052 0.00006 0.00000 0.00327 0.00330 1.89382 A48 1.89297 -0.00051 0.00000 -0.00293 -0.00292 1.89005 A49 1.88971 0.00021 0.00000 0.00127 0.00129 1.89101 A50 1.88881 -0.00002 0.00000 -0.00017 -0.00014 1.88867 A51 2.03894 -0.00037 0.00000 -0.00306 -0.00316 2.03577 A52 1.86325 -0.00004 0.00000 0.00052 0.00050 1.86376 A53 1.87730 0.00032 0.00000 0.00188 0.00192 1.87922 A54 1.89849 -0.00008 0.00000 -0.00014 -0.00012 1.89838 A55 1.84507 -0.00007 0.00000 0.00023 0.00013 1.84520 A56 1.97517 -0.00008 0.00000 -0.00258 -0.00255 1.97262 A57 1.94864 0.00017 0.00000 0.00284 0.00286 1.95150 A58 1.89956 0.00025 0.00000 -0.00005 -0.00003 1.89953 A59 1.93669 -0.00019 0.00000 0.00158 0.00161 1.93830 A60 1.85952 -0.00009 0.00000 -0.00195 -0.00196 1.85756 D1 0.41145 0.00002 0.00000 -0.02496 -0.02506 0.38639 D2 -3.11212 -0.00033 0.00000 -0.02573 -0.02586 -3.13798 D3 -2.60324 0.00000 0.00000 -0.02146 -0.02133 -2.62457 D4 0.15638 -0.00035 0.00000 -0.02223 -0.02213 0.13425 D5 0.70234 -0.00004 0.00000 0.00328 0.00327 0.70561 D6 -2.63709 0.00008 0.00000 0.02310 0.02277 -2.61432 D7 -2.56087 -0.00020 0.00000 0.00073 0.00072 -2.56015 D8 0.38288 -0.00008 0.00000 0.02054 0.02023 0.40311 D9 -1.28585 0.00039 0.00000 0.08752 0.08724 -1.19862 D10 0.72781 0.00023 0.00000 0.09417 0.09440 0.82220 D11 2.86232 0.00062 0.00000 0.09101 0.09089 2.95321 D12 2.00199 -0.00007 0.00000 0.09018 0.08992 2.09192 D13 -2.26753 -0.00024 0.00000 0.09684 0.09708 -2.17045 D14 -0.13302 0.00015 0.00000 0.09367 0.09358 -0.03944 D15 -2.33331 -0.00076 0.00000 0.00810 0.00809 -2.32522 D16 1.43351 -0.00096 0.00000 0.00480 0.00482 1.43834 D17 1.10471 0.00039 0.00000 0.01190 0.01190 1.11662 D18 -1.41165 0.00019 0.00000 0.00861 0.00864 -1.40301 D19 2.14948 -0.00071 0.00000 -0.00691 -0.00691 2.14258 D20 0.06155 -0.00064 0.00000 -0.00825 -0.00825 0.05330 D21 -2.04810 -0.00076 0.00000 -0.00604 -0.00605 -2.05415 D22 -1.39530 -0.00006 0.00000 -0.00651 -0.00651 -1.40181 D23 2.79995 0.00001 0.00000 -0.00784 -0.00785 2.79210 D24 0.69030 -0.00011 0.00000 -0.00564 -0.00565 0.68465 D25 0.10652 -0.00022 0.00000 -0.08167 -0.08160 0.02493 D26 -2.02834 -0.00015 0.00000 -0.08865 -0.08842 -2.11676 D27 2.24165 -0.00024 0.00000 -0.09074 -0.09074 2.15092 D28 3.06594 -0.00014 0.00000 -0.06473 -0.06479 3.00114 D29 0.93107 -0.00008 0.00000 -0.07171 -0.07161 0.85946 D30 -1.08212 -0.00017 0.00000 -0.07380 -0.07393 -1.15605 D31 0.82790 0.00016 0.00000 -0.01862 -0.01864 0.80926 D32 -1.24954 -0.00007 0.00000 -0.01726 -0.01727 -1.26681 D33 2.93570 -0.00002 0.00000 -0.01496 -0.01499 2.92072 D34 -1.71535 -0.00007 0.00000 -0.01955 -0.01955 -1.73490 D35 2.49039 -0.00030 0.00000 -0.01819 -0.01818 2.47221 D36 0.39245 -0.00025 0.00000 -0.01589 -0.01590 0.37655 D37 -2.69179 -0.00034 0.00000 -0.14441 -0.14414 -2.83593 D38 1.56545 -0.00038 0.00000 -0.15396 -0.15405 1.41140 D39 -0.56768 -0.00013 0.00000 -0.13325 -0.13300 -0.70068 D40 1.46331 -0.00024 0.00000 -0.14208 -0.14172 1.32159 D41 -0.56264 -0.00028 0.00000 -0.15163 -0.15162 -0.71426 D42 -2.69577 -0.00003 0.00000 -0.13092 -0.13057 -2.82635 D43 -0.56127 -0.00008 0.00000 -0.15060 -0.15070 -0.71197 D44 -2.58722 -0.00013 0.00000 -0.16016 -0.16060 -2.74782 D45 1.56283 0.00013 0.00000 -0.13945 -0.13956 1.42328 D46 -3.12111 -0.00001 0.00000 0.08965 0.08926 -3.03185 D47 -1.08736 0.00002 0.00000 0.09529 0.09513 -0.99223 D48 1.03749 -0.00011 0.00000 0.08255 0.08192 1.11941 D49 -0.99876 0.00021 0.00000 0.09986 0.09957 -0.89919 D50 1.03499 0.00024 0.00000 0.10550 0.10543 1.14042 D51 -3.12334 0.00011 0.00000 0.09276 0.09222 -3.03112 D52 1.02714 0.00025 0.00000 0.11097 0.11106 1.13820 D53 3.06089 0.00028 0.00000 0.11661 0.11692 -3.10537 D54 -1.09744 0.00015 0.00000 0.10388 0.10372 -0.99373 D55 -0.79035 0.00000 0.00000 0.03189 0.03224 -0.75811 D56 1.34352 -0.00009 0.00000 0.03874 0.03887 1.38239 D57 -2.91874 -0.00013 0.00000 0.04046 0.04078 -2.87796 D58 -2.91611 -0.00002 0.00000 0.02378 0.02397 -2.89215 D59 -0.78224 -0.00011 0.00000 0.03063 0.03059 -0.75165 D60 1.23868 -0.00015 0.00000 0.03235 0.03251 1.27119 D61 1.33336 -0.00014 0.00000 0.01859 0.01855 1.35191 D62 -2.81595 -0.00023 0.00000 0.02543 0.02518 -2.79078 D63 -0.79503 -0.00027 0.00000 0.02715 0.02709 -0.76794 D64 2.46960 -0.00016 0.00000 0.01551 0.01550 2.48510 D65 -1.80052 -0.00022 0.00000 0.01700 0.01699 -1.78353 D66 0.33026 -0.00043 0.00000 0.01070 0.01068 0.34094 D67 -1.69789 0.00019 0.00000 0.01895 0.01895 -1.67895 D68 0.31517 0.00014 0.00000 0.02044 0.02044 0.33561 D69 2.44596 -0.00007 0.00000 0.01414 0.01413 2.46008 D70 0.35415 0.00004 0.00000 0.02021 0.02021 0.37437 D71 2.36722 -0.00002 0.00000 0.02170 0.02171 2.38893 D72 -1.78518 -0.00022 0.00000 0.01540 0.01539 -1.76979 D73 1.34314 -0.00008 0.00000 -0.02415 -0.02416 1.31898 D74 -2.92660 -0.00003 0.00000 -0.02297 -0.02297 -2.94957 D75 -0.77804 -0.00042 0.00000 -0.02552 -0.02551 -0.80355 D76 -0.80095 -0.00012 0.00000 -0.02847 -0.02848 -0.82943 D77 1.21249 -0.00006 0.00000 -0.02729 -0.02728 1.18521 D78 -2.92213 -0.00045 0.00000 -0.02983 -0.02983 -2.95196 D79 -2.81360 -0.00002 0.00000 -0.02969 -0.02971 -2.84330 D80 -0.80015 0.00004 0.00000 -0.02851 -0.02851 -0.82866 D81 1.34841 -0.00035 0.00000 -0.03106 -0.03105 1.31735 D82 0.16387 0.00047 0.00000 0.02539 0.02538 0.18925 D83 2.29071 0.00047 0.00000 0.02243 0.02241 2.31313 D84 -1.95169 0.00041 0.00000 0.02094 0.02094 -1.93075 D85 -1.96380 0.00019 0.00000 0.02434 0.02434 -1.93946 D86 0.16305 0.00020 0.00000 0.02137 0.02137 0.18441 D87 2.20383 0.00013 0.00000 0.01988 0.01989 2.22372 D88 2.30743 0.00011 0.00000 0.02281 0.02280 2.33023 D89 -1.84891 0.00011 0.00000 0.01985 0.01983 -1.82908 D90 0.19187 0.00005 0.00000 0.01836 0.01836 0.21023 Item Value Threshold Converged? Maximum Force 0.007106 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.339474 0.001800 NO RMS Displacement 0.066975 0.001200 NO Predicted change in Energy=-5.698661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632424 0.327622 0.534543 2 6 0 0.715013 0.396453 0.882791 3 6 0 -1.159662 -0.877500 1.037614 4 1 0 -0.906906 -1.273338 2.015935 5 6 0 1.172355 -0.939197 1.134893 6 1 0 1.757815 -1.172348 2.012163 7 6 0 -1.389941 1.249366 -0.363154 8 1 0 -1.489123 2.241510 0.121655 9 1 0 -0.808803 1.420906 -1.292474 10 6 0 -2.779568 0.685177 -0.703313 11 1 0 -3.191878 1.199255 -1.589634 12 1 0 -3.479530 0.891530 0.129287 13 6 0 -2.705354 -0.829439 -0.949666 14 1 0 -3.680615 -1.208934 -1.302355 15 1 0 -1.977127 -1.036898 -1.757155 16 6 0 -2.281443 -1.569222 0.331935 17 1 0 -3.149694 -1.673760 1.014845 18 1 0 -1.969441 -2.605860 0.081026 19 6 0 1.788543 1.390562 0.655072 20 1 0 2.241610 1.747798 1.598157 21 1 0 1.406679 2.283343 0.129820 22 6 0 2.868824 0.651995 -0.200547 23 1 0 3.289112 1.359359 -0.936271 24 1 0 3.698318 0.365157 0.472799 25 6 0 2.392311 -0.617830 -0.954616 26 1 0 1.797718 -0.299659 -1.830946 27 1 0 3.282045 -1.140909 -1.345991 28 6 0 1.526681 -1.637542 -0.137046 29 1 0 0.641108 -1.917038 -0.738402 30 1 0 2.083965 -2.570057 0.049244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393413 0.000000 3 C 1.408325 2.271856 0.000000 4 H 2.198394 2.588984 1.085212 0.000000 5 C 2.285274 1.434112 2.334861 2.282808 0.000000 6 H 3.185359 2.196372 3.090041 2.666637 1.080150 7 C 1.493086 2.590497 2.557096 3.501061 3.687725 8 H 2.137143 2.973513 3.267377 4.035026 4.269311 9 H 2.136438 2.846629 3.291668 4.267803 3.922650 10 C 2.504068 3.848530 2.845501 3.838874 4.651375 11 H 3.438412 4.692673 3.917301 4.933046 5.571585 12 H 2.930569 4.290344 3.055537 3.855449 5.099298 13 C 2.799768 4.069351 2.518085 3.496605 4.403869 14 H 3.876424 5.164656 3.455503 4.325350 5.437302 15 H 2.986975 4.033786 2.916229 3.929057 4.277000 16 C 2.521572 3.625750 1.494942 2.193799 3.601443 17 H 3.251595 4.386249 2.143543 2.488496 4.385670 18 H 3.255550 4.106459 2.134955 2.578462 3.709351 19 C 2.646781 1.480735 3.739299 4.026631 2.457171 20 H 3.377610 2.160644 4.333019 4.383487 2.928799 21 H 2.854223 2.146095 4.171465 4.643284 3.383762 22 C 3.592257 2.424423 4.483425 4.782870 2.682033 23 H 4.313493 3.295780 5.356431 5.766558 3.748832 24 H 4.331345 3.011508 5.046106 5.125820 2.918938 25 C 3.501499 2.686664 4.080799 4.487616 2.440824 26 H 3.448856 3.003530 4.160365 4.802243 3.097788 27 H 4.584327 3.731033 5.047744 5.372839 3.262862 28 C 2.995769 2.415783 3.028850 3.269605 1.493674 29 H 2.877632 2.825946 2.734528 3.224448 2.178906 30 H 4.001353 3.371797 3.789821 3.807186 2.160873 6 7 8 9 10 6 H 0.000000 7 C 4.627655 0.000000 8 H 5.076520 1.108706 0.000000 9 H 4.922714 1.109406 1.770872 0.000000 10 C 5.604645 1.537882 2.183574 2.184565 0.000000 11 H 6.564823 2.180308 2.629483 2.411739 1.104464 12 H 5.935873 2.176448 2.405041 3.071551 1.107137 13 C 5.367484 2.528979 3.472417 2.962849 1.536313 14 H 6.368978 3.488914 4.328511 3.894029 2.181374 15 H 5.308097 2.741355 3.809992 2.760745 2.172564 16 C 4.392753 3.036834 3.897906 3.707862 2.530253 17 H 5.032862 3.679712 4.345645 4.514472 2.941708 18 H 4.435840 3.923759 4.871279 4.410037 3.478853 19 C 2.900197 3.340581 3.428081 3.246545 4.817718 20 H 2.988764 4.157324 4.042547 4.215166 5.624781 21 H 3.950735 3.022121 2.896116 2.770393 4.557731 22 C 3.075492 4.303530 4.649955 3.912603 5.670820 23 H 4.177041 4.715305 4.972819 4.113827 6.110455 24 H 2.915324 5.231732 5.527526 4.954284 6.591559 25 C 3.084129 4.259305 4.939607 3.810212 5.339410 26 H 3.941150 3.836022 4.590590 3.169266 4.815911 27 H 3.688016 5.339179 6.029825 4.827089 6.363235 28 C 2.211091 4.109994 4.920269 4.017910 4.925389 29 H 3.060589 3.780488 4.750906 3.681183 4.298113 30 H 2.431669 5.179391 5.993612 5.108434 5.900580 11 12 13 14 15 11 H 0.000000 12 H 1.769782 0.000000 13 C 2.182170 2.173757 0.000000 14 H 2.474019 2.549898 1.104328 0.000000 15 H 2.550306 3.087832 1.106974 1.771527 0.000000 16 C 3.490815 2.744408 1.539312 2.181374 2.177217 17 H 3.878055 2.733810 2.183947 2.422263 3.076442 18 H 4.331785 3.809782 2.181643 2.606389 2.416736 19 C 5.466251 5.317713 5.262955 6.364007 5.088386 20 H 6.323425 5.968435 6.132374 7.226893 6.067157 21 H 5.027773 5.080569 5.269110 6.334641 5.102433 22 C 6.241888 6.361428 5.816122 6.897259 5.362707 23 H 6.515808 6.867954 6.381585 7.436884 5.843729 24 H 7.240452 7.205315 6.667644 7.750973 6.256927 25 C 5.906624 6.158857 5.102057 6.111526 4.462250 26 H 5.215462 5.754197 4.618980 5.578380 3.846872 27 H 6.888208 7.212915 6.008579 6.963128 5.276245 28 C 5.694052 5.615094 4.384461 5.353278 3.906687 29 H 5.012750 5.061679 3.525097 4.415511 2.944089 30 H 6.687912 6.552974 5.192798 6.075348 4.701716 16 17 18 19 20 16 C 0.000000 17 H 1.109574 0.000000 18 H 1.111270 1.770262 0.000000 19 C 5.042769 5.822859 5.515737 0.000000 20 H 5.750126 6.411979 6.244115 1.105576 0.000000 21 H 5.337167 6.099383 5.941791 1.103978 1.771985 22 C 5.634056 6.565735 5.839667 1.563513 2.197617 23 H 6.419970 7.380033 6.664100 2.187477 2.769742 24 H 6.286430 7.165631 6.411234 2.175297 2.302199 25 C 4.940074 5.975583 4.904049 2.643722 3.483613 26 H 4.788465 5.870568 4.813075 3.006196 4.018441 27 H 5.826772 6.872026 5.635650 3.555720 4.253838 28 C 3.837501 4.816290 3.634290 3.140928 3.870733 29 H 3.131756 4.183687 2.821507 3.768102 4.631646 30 H 4.487579 5.396937 4.053688 4.017562 4.589974 21 22 23 24 25 21 H 0.000000 22 C 2.215470 0.000000 23 H 2.352414 1.103764 0.000000 24 H 3.008102 1.106224 1.772390 0.000000 25 C 3.250273 1.551818 2.171143 2.170123 0.000000 26 H 3.266407 2.170510 2.403547 3.059657 1.105770 27 H 4.173790 2.167325 2.533626 2.397815 1.103817 28 C 3.931788 2.654686 3.567399 3.016408 1.567657 29 H 4.356962 3.442664 4.217328 4.002744 2.191211 30 H 4.901092 3.325661 4.226574 3.376539 2.216756 26 27 28 29 30 26 H 0.000000 27 H 1.773727 0.000000 28 C 2.175475 2.188491 0.000000 29 H 2.268770 2.818881 1.106340 0.000000 30 H 2.961716 2.329064 1.102204 1.768801 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 -0.518567 0.470083 0.577187 2 6 0 0.851623 0.405369 0.822125 3 6 0 -1.101957 -0.741067 0.996890 4 1 0 -0.811659 -1.255657 1.907170 5 6 0 1.218817 -0.978671 0.901359 6 1 0 1.845521 -1.344861 1.701279 7 6 0 -1.263345 1.533630 -0.160021 8 1 0 -1.248649 2.473142 0.428477 9 1 0 -0.738743 1.761171 -1.110705 10 6 0 -2.714082 1.109202 -0.443400 11 1 0 -3.147057 1.742642 -1.237835 12 1 0 -3.333887 1.275192 0.458842 13 6 0 -2.777794 -0.372058 -0.845976 14 1 0 -3.802829 -0.641487 -1.156218 15 1 0 -2.128169 -0.543827 -1.725678 16 6 0 -2.322733 -1.272196 0.316845 17 1 0 -3.145210 -1.386643 1.052772 18 1 0 -2.112540 -2.295857 -0.061118 19 6 0 1.981272 1.339064 0.610747 20 1 0 2.527767 1.560840 1.545871 21 1 0 1.634467 2.307541 0.210063 22 6 0 2.935469 0.620599 -0.398157 23 1 0 3.356434 1.370433 -1.090135 24 1 0 3.785909 0.205464 0.174683 25 6 0 2.307063 -0.524687 -1.235752 26 1 0 1.678071 -0.073626 -2.025460 27 1 0 3.122206 -1.065221 -1.747393 28 6 0 1.424483 -1.561288 -0.458538 29 1 0 0.478662 -1.711491 -1.012479 30 1 0 1.918204 -2.545629 -0.411987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7312007 0.6639410 0.5933707 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 416.2100116982 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002474 -0.000484 -0.004451 Ang= 0.59 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) = 0.906158723695E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0021 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 -0.005284959 -0.007640845 0.002440864 2 6 0.003132174 -0.003622147 0.002293596 3 6 0.002007380 0.006646009 -0.002842517 4 1 0.000121921 0.000073543 -0.000063599 5 6 0.001459012 0.003995077 -0.000558396 6 1 0.000051407 -0.000103562 -0.000119519 7 6 0.000204936 0.000603711 0.000137138 8 1 0.000027806 0.000022289 -0.000142345 9 1 -0.000177539 -0.000036124 -0.000070498 10 6 -0.000130417 -0.000040150 -0.000506241 11 1 0.000151989 -0.000061570 -0.000024146 12 1 -0.000060782 0.000040702 -0.000106547 13 6 -0.000968274 -0.000055622 0.000540121 14 1 0.000021790 -0.000028964 0.000076371 15 1 -0.000124726 -0.000149385 -0.000060743 16 6 0.000207462 -0.000287459 -0.000964409 17 1 -0.000032737 0.000186830 -0.000093114 18 1 -0.000392835 0.000402642 0.000199967 19 6 0.000097801 -0.000103584 -0.000154780 20 1 -0.000062434 0.000345265 -0.000028257 21 1 0.000074142 -0.000066169 -0.000231533 22 6 0.000221133 -0.000599140 0.000739598 23 1 0.000015509 0.000038344 0.000026676 24 1 0.000028746 -0.000056728 0.000005137 25 6 -0.000199996 0.000282260 -0.000343195 26 1 -0.000094726 0.000167296 0.000171695 27 1 -0.000112427 -0.000049690 -0.000203381 28 6 -0.001166861 0.000262058 -0.000536916 29 1 0.000616112 -0.000468827 0.000084789 30 1 0.000369393 0.000303941 0.000334183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007640845 RMS 0.001501683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006689951 RMS 0.000848786 Search for a saddle point. Step number 39 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03963 0.00070 0.00252 0.00387 0.00591 Eigenvalues --- 0.01104 0.01424 0.01728 0.02062 0.02415 Eigenvalues --- 0.02825 0.03018 0.03062 0.03091 0.03162 Eigenvalues --- 0.03181 0.03298 0.03376 0.03438 0.03522 Eigenvalues --- 0.03649 0.04219 0.04321 0.04506 0.04658 Eigenvalues --- 0.05522 0.06046 0.06590 0.06709 0.06848 Eigenvalues --- 0.06867 0.07090 0.07346 0.07363 0.07433 Eigenvalues --- 0.07628 0.07654 0.07982 0.08871 0.09310 Eigenvalues --- 0.09605 0.09634 0.10014 0.11196 0.12942 Eigenvalues --- 0.13631 0.14970 0.15981 0.16496 0.17036 Eigenvalues --- 0.17782 0.23535 0.24261 0.24650 0.24733 Eigenvalues --- 0.25062 0.25287 0.25385 0.25405 0.25417 Eigenvalues --- 0.25447 0.25453 0.25478 0.25643 0.26365 Eigenvalues --- 0.26396 0.27178 0.27456 0.27552 0.30801 Eigenvalues --- 0.31646 0.32179 0.33031 0.34741 0.34819 Eigenvalues --- 0.35338 0.35649 0.41530 0.41968 0.42383 Eigenvalues --- 0.49299 0.51367 0.68282 1.43185 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D9 D10 1 -0.34646 -0.26240 0.24019 0.21748 0.21665 D6 D16 D18 R2 D32 1 -0.20302 -0.19245 -0.19011 -0.16659 0.16647 RFO step: Lambda0=3.062414657D-04 Lambda=-5.12276615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02660487 RMS(Int)= 0.00039445 Iteration 2 RMS(Cart)= 0.00051179 RMS(Int)= 0.00006529 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00467 0.00000 -0.00342 -0.00342 2.62975 R2 2.66135 -0.00669 0.00000 -0.00800 -0.00796 2.65339 R3 2.82152 0.00132 0.00000 0.00090 0.00097 2.82249 R4 2.71008 -0.00278 0.00000 -0.00641 -0.00638 2.70370 R5 2.79818 0.00041 0.00000 0.00101 0.00106 2.79924 R6 2.05075 -0.00006 0.00000 0.00171 0.00171 2.05247 R7 2.82503 0.00122 0.00000 0.00064 0.00062 2.82565 R8 2.04119 -0.00005 0.00000 0.00061 0.00061 2.04180 R9 2.82263 0.00027 0.00000 0.00090 0.00093 2.82357 R10 2.09515 -0.00004 0.00000 -0.00079 -0.00079 2.09436 R11 2.09647 -0.00004 0.00000 0.00047 0.00047 2.09695 R12 2.90617 0.00011 0.00000 -0.00079 -0.00077 2.90541 R13 2.08713 -0.00007 0.00000 0.00017 0.00017 2.08730 R14 2.09219 -0.00003 0.00000 0.00022 0.00022 2.09240 R15 2.90321 -0.00064 0.00000 -0.00022 -0.00025 2.90296 R16 2.08688 -0.00003 0.00000 0.00124 0.00124 2.08811 R17 2.09188 -0.00001 0.00000 -0.00032 -0.00032 2.09156 R18 2.90888 -0.00077 0.00000 -0.00250 -0.00257 2.90631 R19 2.09679 -0.00005 0.00000 0.00058 0.00058 2.09737 R20 2.10000 -0.00053 0.00000 -0.00158 -0.00158 2.09841 R21 2.08924 0.00006 0.00000 -0.00022 -0.00022 2.08902 R22 2.08622 0.00003 0.00000 0.00008 0.00008 2.08630 R23 2.95461 -0.00050 0.00000 -0.00102 -0.00104 2.95357 R24 2.08581 0.00001 0.00000 -0.00031 -0.00031 2.08550 R25 2.09046 0.00004 0.00000 0.00019 0.00019 2.09065 R26 2.93251 -0.00053 0.00000 -0.00130 -0.00136 2.93115 R27 2.08960 -0.00004 0.00000 -0.00015 -0.00015 2.08945 R28 2.08591 0.00001 0.00000 -0.00031 -0.00031 2.08560 R29 2.96244 -0.00047 0.00000 -0.00111 -0.00115 2.96130 R30 2.09068 -0.00042 0.00000 -0.00329 -0.00329 2.08739 R31 2.08286 -0.00001 0.00000 0.00130 0.00130 2.08416 A1 1.89127 0.00318 0.00000 -0.00490 -0.00488 1.88638 A2 2.22733 -0.00270 0.00000 0.00402 0.00404 2.23137 A3 2.15688 -0.00044 0.00000 0.00197 0.00189 2.15877 A4 1.88211 0.00347 0.00000 -0.00604 -0.00602 1.87609 A5 2.34034 -0.00243 0.00000 0.00207 0.00210 2.34243 A6 2.00545 -0.00114 0.00000 0.00348 0.00342 2.00888 A7 2.14952 -0.00059 0.00000 0.00194 0.00195 2.15148 A8 2.10395 0.00094 0.00000 -0.00072 -0.00099 2.10296 A9 2.01700 -0.00037 0.00000 -0.00475 -0.00474 2.01226 A10 2.11373 -0.00001 0.00000 0.00088 0.00089 2.11462 A11 1.94056 0.00046 0.00000 0.00128 0.00121 1.94176 A12 2.05117 -0.00015 0.00000 -0.00412 -0.00409 2.04709 A13 1.91232 -0.00011 0.00000 0.00216 0.00221 1.91452 A14 1.91063 -0.00001 0.00000 -0.00069 -0.00068 1.90995 A15 1.94437 0.00044 0.00000 -0.00082 -0.00091 1.94347 A16 1.84916 0.00005 0.00000 -0.00082 -0.00083 1.84833 A17 1.92216 -0.00031 0.00000 0.00272 0.00275 1.92491 A18 1.92279 -0.00008 0.00000 -0.00254 -0.00252 1.92027 A19 1.92204 0.00043 0.00000 -0.00047 -0.00039 1.92165 A20 1.91406 -0.00033 0.00000 -0.00188 -0.00185 1.91221 A21 1.93210 -0.00018 0.00000 0.00592 0.00575 1.93786 A22 1.85534 -0.00002 0.00000 -0.00045 -0.00047 1.85487 A23 1.92648 -0.00005 0.00000 -0.00271 -0.00265 1.92383 A24 1.91228 0.00015 0.00000 -0.00072 -0.00069 1.91158 A25 1.92553 0.00014 0.00000 -0.00557 -0.00545 1.92008 A26 1.91082 0.00046 0.00000 0.00236 0.00244 1.91326 A27 1.93222 -0.00084 0.00000 0.00903 0.00869 1.94091 A28 1.85834 -0.00017 0.00000 -0.00144 -0.00150 1.85684 A29 1.92192 0.00064 0.00000 -0.00310 -0.00297 1.91895 A30 1.91357 -0.00020 0.00000 -0.00169 -0.00164 1.91192 A31 1.95766 0.00033 0.00000 0.00975 0.00943 1.96709 A32 1.91798 -0.00006 0.00000 0.00013 0.00023 1.91820 A33 1.90449 -0.00003 0.00000 -0.00421 -0.00411 1.90038 A34 1.92007 -0.00022 0.00000 -0.00363 -0.00358 1.91649 A35 1.91522 -0.00008 0.00000 -0.00039 -0.00028 1.91494 A36 1.84500 0.00003 0.00000 -0.00241 -0.00246 1.84254 A37 1.96368 -0.00015 0.00000 0.00049 0.00054 1.96422 A38 1.94477 -0.00006 0.00000 -0.00057 -0.00054 1.94423 A39 1.84206 0.00053 0.00000 -0.00102 -0.00117 1.84089 A40 1.86115 0.00003 0.00000 -0.00011 -0.00013 1.86102 A41 1.91378 -0.00010 0.00000 0.00196 0.00198 1.91576 A42 1.93974 -0.00027 0.00000 -0.00070 -0.00064 1.93911 A43 1.90195 0.00001 0.00000 0.00235 0.00244 1.90438 A44 1.88333 0.00000 0.00000 0.00221 0.00225 1.88558 A45 2.02672 0.00000 0.00000 -0.00850 -0.00872 2.01800 A46 1.86124 0.00000 0.00000 -0.00056 -0.00060 1.86064 A47 1.89382 -0.00006 0.00000 0.00298 0.00306 1.89688 A48 1.89005 0.00006 0.00000 0.00205 0.00210 1.89215 A49 1.89101 0.00048 0.00000 0.00178 0.00184 1.89285 A50 1.88867 -0.00003 0.00000 0.00296 0.00304 1.89171 A51 2.03577 -0.00076 0.00000 -0.00880 -0.00904 2.02673 A52 1.86376 -0.00010 0.00000 0.00046 0.00042 1.86417 A53 1.87922 0.00017 0.00000 0.00162 0.00166 1.88088 A54 1.89838 0.00028 0.00000 0.00262 0.00272 1.90110 A55 1.84520 0.00014 0.00000 0.00293 0.00275 1.84796 A56 1.97262 -0.00008 0.00000 0.00468 0.00471 1.97733 A57 1.95150 0.00008 0.00000 -0.00579 -0.00574 1.94575 A58 1.89953 0.00030 0.00000 0.00347 0.00347 1.90300 A59 1.93830 -0.00046 0.00000 -0.00301 -0.00294 1.93536 A60 1.85756 0.00000 0.00000 -0.00213 -0.00214 1.85542 D1 0.38639 0.00063 0.00000 -0.00334 -0.00334 0.38305 D2 -3.13798 0.00043 0.00000 -0.00472 -0.00475 3.14046 D3 -2.62457 0.00021 0.00000 -0.01254 -0.01251 -2.63708 D4 0.13425 0.00001 0.00000 -0.01392 -0.01392 0.12033 D5 0.70561 -0.00023 0.00000 0.02513 0.02514 0.73075 D6 -2.61432 -0.00039 0.00000 0.00011 0.00006 -2.61426 D7 -2.56015 -0.00006 0.00000 0.03410 0.03407 -2.52608 D8 0.40311 -0.00022 0.00000 0.00908 0.00899 0.41209 D9 -1.19862 0.00051 0.00000 0.02975 0.02974 -1.16888 D10 0.82220 0.00050 0.00000 0.02959 0.02960 0.85181 D11 2.95321 0.00069 0.00000 0.02537 0.02535 2.97856 D12 2.09192 -0.00016 0.00000 0.01967 0.01967 2.11159 D13 -2.17045 -0.00017 0.00000 0.01952 0.01953 -2.15092 D14 -0.03944 0.00002 0.00000 0.01529 0.01528 -0.02416 D15 -2.32522 -0.00049 0.00000 0.00494 0.00492 -2.32030 D16 1.43834 -0.00092 0.00000 0.00946 0.00947 1.44781 D17 1.11662 0.00023 0.00000 0.00588 0.00587 1.12249 D18 -1.40301 -0.00020 0.00000 0.01040 0.01042 -1.39259 D19 2.14258 -0.00047 0.00000 -0.01124 -0.01123 2.13135 D20 0.05330 -0.00037 0.00000 -0.01104 -0.01105 0.04225 D21 -2.05415 -0.00034 0.00000 -0.00923 -0.00926 -2.06340 D22 -1.40181 0.00002 0.00000 -0.01422 -0.01423 -1.41604 D23 2.79210 0.00012 0.00000 -0.01401 -0.01406 2.77804 D24 0.68465 0.00015 0.00000 -0.01221 -0.01226 0.67239 D25 0.02493 0.00009 0.00000 -0.04048 -0.04053 -0.01561 D26 -2.11676 0.00018 0.00000 -0.04266 -0.04266 -2.15941 D27 2.15092 0.00019 0.00000 -0.03746 -0.03752 2.11340 D28 3.00114 -0.00010 0.00000 -0.06305 -0.06308 2.93806 D29 0.85946 -0.00001 0.00000 -0.06523 -0.06520 0.79425 D30 -1.15605 0.00000 0.00000 -0.06003 -0.06007 -1.21612 D31 0.80926 0.00065 0.00000 -0.01940 -0.01946 0.78981 D32 -1.26681 0.00024 0.00000 -0.02813 -0.02815 -1.29495 D33 2.92072 0.00023 0.00000 -0.02450 -0.02454 2.89617 D34 -1.73490 0.00020 0.00000 -0.01694 -0.01696 -1.75186 D35 2.47221 -0.00022 0.00000 -0.02567 -0.02565 2.44656 D36 0.37655 -0.00023 0.00000 -0.02203 -0.02205 0.35450 D37 -2.83593 -0.00016 0.00000 -0.00782 -0.00779 -2.84372 D38 1.41140 -0.00019 0.00000 -0.00590 -0.00589 1.40551 D39 -0.70068 -0.00005 0.00000 -0.00758 -0.00752 -0.70821 D40 1.32159 -0.00010 0.00000 -0.01188 -0.01187 1.30972 D41 -0.71426 -0.00013 0.00000 -0.00996 -0.00998 -0.72424 D42 -2.82635 0.00001 0.00000 -0.01165 -0.01161 -2.83795 D43 -0.71197 0.00007 0.00000 -0.01099 -0.01099 -0.72296 D44 -2.74782 0.00004 0.00000 -0.00907 -0.00910 -2.75692 D45 1.42328 0.00018 0.00000 -0.01075 -0.01072 1.41255 D46 -3.03185 -0.00057 0.00000 -0.02717 -0.02723 -3.05907 D47 -0.99223 -0.00042 0.00000 -0.03077 -0.03079 -1.02302 D48 1.11941 -0.00090 0.00000 -0.02557 -0.02561 1.09380 D49 -0.89919 -0.00018 0.00000 -0.02560 -0.02564 -0.92483 D50 1.14042 -0.00003 0.00000 -0.02921 -0.02920 1.11123 D51 -3.03112 -0.00052 0.00000 -0.02400 -0.02402 -3.05514 D52 1.13820 -0.00015 0.00000 -0.02816 -0.02817 1.11003 D53 -3.10537 0.00001 0.00000 -0.03177 -0.03173 -3.13710 D54 -0.99373 -0.00048 0.00000 -0.02656 -0.02655 -1.02028 D55 -0.75811 0.00003 0.00000 0.04754 0.04758 -0.71052 D56 1.38239 0.00003 0.00000 0.05187 0.05185 1.43424 D57 -2.87796 -0.00011 0.00000 0.04664 0.04668 -2.83128 D58 -2.89215 -0.00002 0.00000 0.05061 0.05066 -2.84149 D59 -0.75165 -0.00002 0.00000 0.05494 0.05493 -0.69672 D60 1.27119 -0.00016 0.00000 0.04971 0.04975 1.32094 D61 1.35191 -0.00007 0.00000 0.05518 0.05517 1.40708 D62 -2.79078 -0.00007 0.00000 0.05950 0.05943 -2.73134 D63 -0.76794 -0.00020 0.00000 0.05427 0.05426 -0.71368 D64 2.48510 0.00007 0.00000 0.02808 0.02806 2.51316 D65 -1.78353 0.00007 0.00000 0.02982 0.02984 -1.75369 D66 0.34094 0.00014 0.00000 0.02840 0.02837 0.36931 D67 -1.67895 0.00015 0.00000 0.02913 0.02910 -1.64984 D68 0.33561 0.00015 0.00000 0.03087 0.03088 0.36649 D69 2.46008 0.00022 0.00000 0.02945 0.02941 2.48949 D70 0.37437 -0.00004 0.00000 0.02979 0.02979 0.40416 D71 2.38893 -0.00003 0.00000 0.03153 0.03157 2.42049 D72 -1.76979 0.00004 0.00000 0.03011 0.03010 -1.73969 D73 1.31898 -0.00002 0.00000 -0.04346 -0.04345 1.27553 D74 -2.94957 0.00010 0.00000 -0.04043 -0.04038 -2.98995 D75 -0.80355 -0.00009 0.00000 -0.04086 -0.04080 -0.84435 D76 -0.82943 0.00002 0.00000 -0.04285 -0.04285 -0.87228 D77 1.18521 0.00014 0.00000 -0.03982 -0.03979 1.14542 D78 -2.95196 -0.00005 0.00000 -0.04025 -0.04021 -2.99216 D79 -2.84330 0.00003 0.00000 -0.04483 -0.04487 -2.88817 D80 -0.82866 0.00014 0.00000 -0.04181 -0.04181 -0.87047 D81 1.31735 -0.00005 0.00000 -0.04223 -0.04222 1.27513 D82 0.18925 0.00049 0.00000 0.03349 0.03347 0.22271 D83 2.31313 0.00065 0.00000 0.04260 0.04258 2.35570 D84 -1.93075 0.00057 0.00000 0.04037 0.04037 -1.89039 D85 -1.93946 0.00025 0.00000 0.03592 0.03594 -1.90352 D86 0.18441 0.00040 0.00000 0.04504 0.04505 0.22947 D87 2.22372 0.00033 0.00000 0.04281 0.04284 2.26657 D88 2.33023 0.00014 0.00000 0.03318 0.03317 2.36340 D89 -1.82908 0.00029 0.00000 0.04230 0.04228 -1.78680 D90 0.21023 0.00021 0.00000 0.04007 0.04007 0.25030 Item Value Threshold Converged? Maximum Force 0.006690 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.130733 0.001800 NO RMS Displacement 0.026589 0.001200 NO Predicted change in Energy=-1.247080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628415 0.327350 0.519176 2 6 0 0.715046 0.400040 0.874685 3 6 0 -1.148097 -0.875769 1.023134 4 1 0 -0.915105 -1.257136 2.013048 5 6 0 1.163874 -0.933389 1.134556 6 1 0 1.738883 -1.167341 2.018893 7 6 0 -1.390622 1.248462 -0.376052 8 1 0 -1.473706 2.246557 0.098508 9 1 0 -0.821352 1.404977 -1.315612 10 6 0 -2.787896 0.691207 -0.693733 11 1 0 -3.211265 1.207116 -1.573865 12 1 0 -3.472601 0.904227 0.149953 13 6 0 -2.733970 -0.823941 -0.941247 14 1 0 -3.728816 -1.192233 -1.250486 15 1 0 -2.046308 -1.039055 -1.781402 16 6 0 -2.263031 -1.576376 0.314683 17 1 0 -3.117555 -1.723524 1.007485 18 1 0 -1.926337 -2.597093 0.035694 19 6 0 1.791250 1.392352 0.648102 20 1 0 2.230482 1.764122 1.591981 21 1 0 1.415649 2.276816 0.104494 22 6 0 2.881887 0.642275 -0.183009 23 1 0 3.333711 1.345126 -0.903974 24 1 0 3.689311 0.336203 0.508615 25 6 0 2.393639 -0.613049 -0.952210 26 1 0 1.787114 -0.280911 -1.814976 27 1 0 3.275324 -1.134062 -1.363583 28 6 0 1.536511 -1.635701 -0.130528 29 1 0 0.663260 -1.940865 -0.734221 30 1 0 2.109722 -2.555885 0.072100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391602 0.000000 3 C 1.404115 2.262968 0.000000 4 H 2.196461 2.588338 1.086120 0.000000 5 C 2.276061 1.430738 2.315371 2.280068 0.000000 6 H 3.176059 2.194114 3.067768 2.655513 1.080472 7 C 1.493599 2.591910 2.555170 3.494557 3.683458 8 H 2.138886 2.966937 3.272594 4.031546 4.259376 9 H 2.136574 2.857939 3.283031 4.263286 3.925863 10 C 2.503377 3.849067 2.844642 3.824925 4.647412 11 H 3.438885 4.697094 3.916565 4.920451 5.573074 12 H 2.925493 4.279699 3.055184 3.831892 5.083618 13 C 2.809212 4.085517 2.525168 3.496254 4.417480 14 H 3.879861 5.176832 3.453926 4.309505 5.449205 15 H 3.028225 4.092783 2.949385 3.965480 4.338116 16 C 2.517531 3.617840 1.495270 2.191635 3.581802 17 H 3.261955 4.383605 2.144225 2.465657 4.355582 18 H 3.235850 4.082109 2.131584 2.593840 3.677610 19 C 2.646815 1.481296 3.731592 4.025819 2.457500 20 H 3.374687 2.161430 4.325205 4.381781 2.936572 21 H 2.854921 2.146236 4.165991 4.643685 3.380804 22 C 3.593670 2.423344 4.472137 4.779914 2.677735 23 H 4.331243 3.303668 5.360291 5.773493 3.749057 24 H 4.317748 2.997389 5.013394 5.099284 2.895082 25 C 3.490292 2.679845 4.063853 4.489475 2.443263 26 H 3.413654 2.974442 4.126038 4.786311 3.084461 27 H 4.573804 3.730728 5.032870 5.382980 3.277070 28 C 2.993758 2.414435 3.019197 3.278513 1.494168 29 H 2.895553 2.840967 2.739296 3.241328 2.181273 30 H 4.001289 3.365524 3.786903 3.821466 2.157761 6 7 8 9 10 6 H 0.000000 7 C 4.622300 0.000000 8 H 5.065896 1.108288 0.000000 9 H 4.928543 1.109657 1.770185 0.000000 10 C 5.595021 1.537474 2.184914 2.182543 0.000000 11 H 6.561244 2.179727 2.626096 2.411955 1.104552 12 H 5.911336 2.174813 2.408334 3.070464 1.107252 13 C 5.374641 2.533552 3.478119 2.960800 1.536179 14 H 6.370650 3.491242 4.327883 3.899113 2.177762 15 H 5.365293 2.763633 3.828470 2.773224 2.174117 16 C 4.368862 3.036103 3.909550 3.691174 2.536596 17 H 4.991721 3.705290 4.392041 4.522924 2.972162 18 H 4.405804 3.904460 4.865158 4.366186 3.476674 19 C 2.904106 3.345730 3.419307 3.268336 4.822935 20 H 3.002898 4.153487 4.022961 4.230457 5.617806 21 H 3.953684 3.027143 2.889520 2.789440 4.563016 22 C 3.070755 4.319614 4.650179 3.946959 5.692949 23 H 4.171224 4.754721 4.992876 4.175833 6.160023 24 H 2.888902 5.236466 5.520362 4.981583 6.597415 25 C 3.092474 4.256503 4.923181 3.813221 5.349411 26 H 3.935306 3.808871 4.547798 3.145740 4.809669 27 H 3.715225 5.331294 6.009957 4.819935 6.367334 28 C 2.209146 4.116647 4.917905 4.026123 4.942893 29 H 3.055313 3.810318 4.774365 3.706311 4.340497 30 H 2.419830 5.189056 5.992086 5.119117 5.925940 11 12 13 14 15 11 H 0.000000 12 H 1.769630 0.000000 13 C 2.180186 2.173214 0.000000 14 H 2.475743 2.534170 1.104981 0.000000 15 H 2.538795 3.088817 1.106803 1.770922 0.000000 16 C 3.494795 2.764704 1.537954 2.178496 2.174685 17 H 3.906507 2.786843 2.180354 2.398821 3.064957 18 H 4.325936 3.829259 2.179621 2.622368 2.396604 19 C 5.476916 5.309854 5.283522 6.384030 5.151804 20 H 6.320241 5.945083 6.145006 7.234146 6.126047 21 H 5.036813 5.077505 5.284658 6.351046 5.151384 22 C 6.275351 6.368595 5.853424 6.943077 5.446911 23 H 6.580617 6.901524 6.443834 7.512493 5.949690 24 H 7.260384 7.193350 6.686298 7.775549 6.327152 25 C 5.925741 6.158706 5.131956 6.157018 4.536758 26 H 5.220743 5.738476 4.636646 5.619131 3.907817 27 H 6.899360 7.209709 6.032094 7.005294 5.338855 28 C 5.718934 5.623265 4.421903 5.401355 3.989732 29 H 5.062285 5.097221 3.582116 4.485232 3.041646 30 H 6.721776 6.568163 5.242886 6.139813 4.796752 16 17 18 19 20 16 C 0.000000 17 H 1.109882 0.000000 18 H 1.110432 1.768191 0.000000 19 C 5.036041 5.825308 5.487364 0.000000 20 H 5.743002 6.411459 6.222649 1.105461 0.000000 21 H 5.331413 6.112942 5.910042 1.104022 1.771842 22 C 5.624971 6.558017 5.801755 1.562961 2.198512 23 H 6.429917 7.395210 6.640194 2.188688 2.760880 24 H 6.255074 7.129150 6.353219 2.176590 2.311021 25 C 4.921138 5.953723 4.855366 2.635433 3.485752 26 H 4.755771 5.839795 4.751778 2.977681 3.998261 27 H 5.803930 6.843854 5.581731 3.554169 4.269252 28 C 3.825997 4.791985 3.597669 3.136919 3.873942 29 H 3.129894 4.168374 2.780183 3.780676 4.646969 30 H 4.487678 5.375146 4.036434 4.002721 4.581166 21 22 23 24 25 21 H 0.000000 22 C 2.214551 0.000000 23 H 2.358816 1.103601 0.000000 24 H 3.016427 1.106326 1.771943 0.000000 25 C 3.228686 1.551096 2.172674 2.171142 0.000000 26 H 3.219367 2.171202 2.421959 3.065658 1.105691 27 H 4.153038 2.168853 2.522107 2.416234 1.103653 28 C 3.921433 2.646123 3.565597 2.988555 1.567051 29 H 4.365589 3.449457 4.237672 3.985808 2.191991 30 H 4.882395 3.299932 4.203422 3.324127 2.214595 26 27 28 29 30 26 H 0.000000 27 H 1.773807 0.000000 28 C 2.176149 2.189872 0.000000 29 H 2.277394 2.805335 1.104598 0.000000 30 H 2.973321 2.332680 1.102890 1.766537 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 -0.516002 0.469421 0.564467 2 6 0 0.851772 0.410657 0.814061 3 6 0 -1.088373 -0.741402 0.986174 4 1 0 -0.812604 -1.240825 1.910395 5 6 0 1.214049 -0.970708 0.901224 6 1 0 1.833418 -1.336428 1.707481 7 6 0 -1.269067 1.530899 -0.168334 8 1 0 -1.239038 2.476389 0.409118 9 1 0 -0.760886 1.746307 -1.130982 10 6 0 -2.725064 1.108725 -0.424592 11 1 0 -3.171517 1.743167 -1.210848 12 1 0 -3.326521 1.278046 0.489512 13 6 0 -2.807240 -0.371705 -0.826363 14 1 0 -3.847872 -0.635243 -1.088314 15 1 0 -2.202743 -0.543683 -1.737418 16 6 0 -2.303850 -1.283917 0.304906 17 1 0 -3.113272 -1.444083 1.047214 18 1 0 -2.068935 -2.290171 -0.101697 19 6 0 1.981756 1.344364 0.600600 20 1 0 2.517487 1.582586 1.537770 21 1 0 1.636389 2.305393 0.181067 22 6 0 2.946129 0.612830 -0.388183 23 1 0 3.396132 1.355134 -1.069663 24 1 0 3.776641 0.179889 0.200689 25 6 0 2.306221 -0.516950 -1.236718 26 1 0 1.664729 -0.053937 -2.009157 27 1 0 3.111831 -1.051285 -1.769191 28 6 0 1.435981 -1.559050 -0.454187 29 1 0 0.499218 -1.737178 -1.011756 30 1 0 1.949673 -2.533057 -0.392553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7409758 0.6628118 0.5912984 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 416.2365400934 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000077 -0.000965 -0.000914 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) = 0.905118205587E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0021 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 -0.003531598 -0.001087794 0.000613449 2 6 0.002240964 0.001371877 0.001119155 3 6 -0.000084513 0.001487288 -0.000225199 4 1 0.000159625 0.000107060 -0.000175497 5 6 0.001413746 -0.000639852 0.000241407 6 1 -0.000152689 -0.000186555 0.000128062 7 6 0.000749650 -0.000240393 -0.000539102 8 1 -0.000100879 -0.000053236 0.000023052 9 1 -0.000033381 0.000008817 0.000012270 10 6 -0.000388712 0.000057432 0.000013899 11 1 0.000133844 0.000029116 -0.000048639 12 1 -0.000086019 -0.000069218 -0.000034923 13 6 -0.000660301 0.000242010 -0.000255236 14 1 0.000117940 -0.000149837 -0.000071963 15 1 0.000045701 0.000259960 -0.000116409 16 6 -0.000206575 -0.000888349 0.000064014 17 1 0.000118493 0.000307709 0.000105073 18 1 -0.000286974 -0.000226768 -0.000078788 19 6 0.000267050 0.000200434 -0.000117962 20 1 -0.000024994 0.000287554 -0.000059161 21 1 0.000015883 -0.000062385 -0.000198064 22 6 0.000248965 -0.000328772 0.000524518 23 1 -0.000073962 0.000062366 -0.000012202 24 1 -0.000018937 -0.000057486 -0.000058005 25 6 -0.000166118 0.000186073 -0.000099084 26 1 -0.000056091 0.000219730 0.000120013 27 1 -0.000148766 -0.000083222 -0.000145240 28 6 0.000222636 -0.000676429 -0.000732096 29 1 -0.000004885 -0.000290082 -0.000218384 30 1 0.000290901 0.000212952 0.000221040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531598 RMS 0.000598335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107161 RMS 0.000451401 Search for a saddle point. Step number 40 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03827 0.00064 0.00252 0.00369 0.00575 Eigenvalues --- 0.01111 0.01432 0.01724 0.02057 0.02415 Eigenvalues --- 0.02824 0.03024 0.03062 0.03092 0.03162 Eigenvalues --- 0.03182 0.03297 0.03376 0.03436 0.03523 Eigenvalues --- 0.03651 0.04225 0.04318 0.04507 0.04646 Eigenvalues --- 0.05526 0.06050 0.06593 0.06712 0.06849 Eigenvalues --- 0.06869 0.07091 0.07347 0.07363 0.07434 Eigenvalues --- 0.07628 0.07657 0.07981 0.08871 0.09310 Eigenvalues --- 0.09608 0.09637 0.09998 0.11208 0.12960 Eigenvalues --- 0.13678 0.15015 0.16000 0.16527 0.17079 Eigenvalues --- 0.17834 0.23549 0.24267 0.24651 0.24733 Eigenvalues --- 0.25066 0.25288 0.25385 0.25405 0.25417 Eigenvalues --- 0.25447 0.25453 0.25479 0.25644 0.26366 Eigenvalues --- 0.26399 0.27183 0.27461 0.27559 0.30840 Eigenvalues --- 0.31667 0.32198 0.33047 0.34746 0.34826 Eigenvalues --- 0.35342 0.35647 0.41533 0.41969 0.42384 Eigenvalues --- 0.49314 0.51365 0.68288 1.43259 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D9 D10 1 0.34706 0.25874 -0.24913 -0.22869 -0.22737 D6 D16 D18 R2 D2 1 0.20573 0.19193 0.19094 0.16556 -0.16526 RFO step: Lambda0=1.971548492D-05 Lambda=-1.36269817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02097691 RMS(Int)= 0.00021679 Iteration 2 RMS(Cart)= 0.00028126 RMS(Int)= 0.00005116 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62975 0.00411 0.00000 0.00132 0.00132 2.63107 R2 2.65339 -0.00080 0.00000 0.00086 0.00088 2.65428 R3 2.82249 0.00024 0.00000 -0.00119 -0.00118 2.82131 R4 2.70370 0.00174 0.00000 0.00876 0.00877 2.71247 R5 2.79924 0.00043 0.00000 0.00091 0.00095 2.80020 R6 2.05247 -0.00016 0.00000 0.00018 0.00018 2.05265 R7 2.82565 0.00102 0.00000 0.00105 0.00104 2.82669 R8 2.04180 0.00006 0.00000 0.00016 0.00016 2.04196 R9 2.82357 0.00095 0.00000 0.00282 0.00283 2.82639 R10 2.09436 -0.00003 0.00000 -0.00015 -0.00015 2.09422 R11 2.09695 -0.00003 0.00000 0.00002 0.00002 2.09697 R12 2.90541 0.00034 0.00000 0.00096 0.00095 2.90635 R13 2.08730 0.00000 0.00000 0.00007 0.00007 2.08737 R14 2.09240 0.00001 0.00000 -0.00004 -0.00004 2.09236 R15 2.90296 -0.00017 0.00000 -0.00039 -0.00038 2.90258 R16 2.08811 -0.00004 0.00000 0.00009 0.00009 2.08820 R17 2.09156 0.00007 0.00000 0.00016 0.00016 2.09172 R18 2.90631 0.00051 0.00000 0.00296 0.00294 2.90925 R19 2.09737 -0.00007 0.00000 -0.00040 -0.00040 2.09697 R20 2.09841 0.00014 0.00000 0.00162 0.00162 2.10003 R21 2.08902 0.00004 0.00000 -0.00051 -0.00051 2.08851 R22 2.08630 0.00004 0.00000 0.00047 0.00047 2.08676 R23 2.95357 -0.00006 0.00000 -0.00060 -0.00060 2.95297 R24 2.08550 0.00002 0.00000 -0.00010 -0.00010 2.08541 R25 2.09065 -0.00003 0.00000 -0.00033 -0.00033 2.09033 R26 2.93115 -0.00005 0.00000 -0.00063 -0.00067 2.93048 R27 2.08945 0.00000 0.00000 0.00016 0.00016 2.08962 R28 2.08560 -0.00003 0.00000 -0.00032 -0.00032 2.08528 R29 2.96130 -0.00006 0.00000 -0.00091 -0.00094 2.96035 R30 2.08739 0.00020 0.00000 0.00097 0.00097 2.08836 R31 2.08416 0.00001 0.00000 0.00013 0.00013 2.08429 A1 1.88638 0.00188 0.00000 0.00078 0.00085 1.88723 A2 2.23137 -0.00141 0.00000 -0.00127 -0.00122 2.23015 A3 2.15877 -0.00047 0.00000 -0.00028 -0.00042 2.15835 A4 1.87609 0.00168 0.00000 -0.00372 -0.00373 1.87236 A5 2.34243 -0.00103 0.00000 -0.00185 -0.00188 2.34056 A6 2.00888 -0.00075 0.00000 0.00205 0.00202 2.01090 A7 2.15148 -0.00036 0.00000 -0.00288 -0.00280 2.14868 A8 2.10296 0.00043 0.00000 0.00112 0.00096 2.10392 A9 2.01226 -0.00007 0.00000 0.00226 0.00233 2.01458 A10 2.11462 0.00001 0.00000 0.00002 0.00006 2.11468 A11 1.94176 0.00010 0.00000 0.00355 0.00344 1.94521 A12 2.04709 -0.00005 0.00000 -0.00082 -0.00080 2.04629 A13 1.91452 -0.00016 0.00000 0.00293 0.00298 1.91750 A14 1.90995 -0.00005 0.00000 -0.00100 -0.00095 1.90900 A15 1.94347 0.00041 0.00000 -0.00200 -0.00217 1.94130 A16 1.84833 0.00009 0.00000 0.00063 0.00061 1.84894 A17 1.92491 -0.00028 0.00000 -0.00131 -0.00124 1.92366 A18 1.92027 -0.00003 0.00000 0.00090 0.00093 1.92120 A19 1.92165 0.00001 0.00000 -0.00176 -0.00169 1.91996 A20 1.91221 -0.00005 0.00000 0.00108 0.00108 1.91330 A21 1.93786 0.00006 0.00000 -0.00001 -0.00014 1.93772 A22 1.85487 0.00003 0.00000 0.00118 0.00116 1.85603 A23 1.92383 -0.00004 0.00000 0.00051 0.00054 1.92438 A24 1.91158 -0.00002 0.00000 -0.00094 -0.00090 1.91068 A25 1.92008 0.00010 0.00000 -0.00018 -0.00014 1.91994 A26 1.91326 -0.00004 0.00000 -0.00158 -0.00153 1.91173 A27 1.94091 -0.00022 0.00000 0.00328 0.00312 1.94403 A28 1.85684 -0.00005 0.00000 -0.00099 -0.00102 1.85582 A29 1.91895 0.00014 0.00000 -0.00244 -0.00236 1.91659 A30 1.91192 0.00008 0.00000 0.00172 0.00174 1.91366 A31 1.96709 -0.00013 0.00000 0.00480 0.00459 1.97168 A32 1.91820 -0.00008 0.00000 -0.00173 -0.00166 1.91654 A33 1.90038 0.00022 0.00000 -0.00148 -0.00143 1.89895 A34 1.91649 0.00005 0.00000 -0.00098 -0.00093 1.91556 A35 1.91494 -0.00004 0.00000 -0.00179 -0.00171 1.91323 A36 1.84254 0.00000 0.00000 0.00091 0.00088 1.84342 A37 1.96422 0.00008 0.00000 0.00313 0.00318 1.96740 A38 1.94423 -0.00016 0.00000 -0.00165 -0.00165 1.94258 A39 1.84089 0.00028 0.00000 -0.00242 -0.00250 1.83839 A40 1.86102 0.00001 0.00000 -0.00035 -0.00036 1.86066 A41 1.91576 -0.00013 0.00000 0.00124 0.00125 1.91702 A42 1.93911 -0.00009 0.00000 0.00013 0.00016 1.93927 A43 1.90438 -0.00027 0.00000 0.00036 0.00041 1.90479 A44 1.88558 0.00008 0.00000 0.00223 0.00227 1.88785 A45 2.01800 0.00032 0.00000 -0.00547 -0.00563 2.01237 A46 1.86064 0.00007 0.00000 0.00106 0.00103 1.86167 A47 1.89688 -0.00004 0.00000 0.00178 0.00185 1.89872 A48 1.89215 -0.00018 0.00000 0.00051 0.00054 1.89268 A49 1.89285 -0.00006 0.00000 -0.00002 0.00004 1.89289 A50 1.89171 0.00003 0.00000 0.00225 0.00233 1.89405 A51 2.02673 0.00004 0.00000 -0.00532 -0.00556 2.02117 A52 1.86417 0.00001 0.00000 0.00085 0.00081 1.86498 A53 1.88088 0.00015 0.00000 0.00185 0.00191 1.88279 A54 1.90110 -0.00016 0.00000 0.00082 0.00090 1.90200 A55 1.84796 -0.00011 0.00000 0.00032 0.00012 1.84808 A56 1.97733 0.00011 0.00000 0.00097 0.00103 1.97836 A57 1.94575 0.00001 0.00000 -0.00352 -0.00348 1.94228 A58 1.90300 0.00003 0.00000 0.00102 0.00106 1.90407 A59 1.93536 -0.00008 0.00000 -0.00025 -0.00019 1.93517 A60 1.85542 0.00004 0.00000 0.00151 0.00149 1.85690 D1 0.38305 0.00054 0.00000 0.00414 0.00413 0.38718 D2 3.14046 0.00021 0.00000 -0.00718 -0.00720 3.13326 D3 -2.63708 0.00050 0.00000 0.01108 0.01109 -2.62599 D4 0.12033 0.00017 0.00000 -0.00024 -0.00023 0.12009 D5 0.73075 -0.00012 0.00000 -0.00082 -0.00084 0.72991 D6 -2.61426 -0.00011 0.00000 0.00247 0.00242 -2.61184 D7 -2.52608 -0.00017 0.00000 -0.00750 -0.00753 -2.53360 D8 0.41209 -0.00017 0.00000 -0.00421 -0.00427 0.40782 D9 -1.16888 0.00009 0.00000 0.02326 0.02323 -1.14564 D10 0.85181 0.00008 0.00000 0.02510 0.02511 0.87691 D11 2.97856 0.00028 0.00000 0.02424 0.02421 3.00278 D12 2.11159 -0.00008 0.00000 0.03115 0.03113 2.14272 D13 -2.15092 -0.00009 0.00000 0.03299 0.03300 -2.11791 D14 -0.02416 0.00011 0.00000 0.03213 0.03211 0.00795 D15 -2.32030 -0.00014 0.00000 0.00511 0.00510 -2.31520 D16 1.44781 -0.00021 0.00000 0.00108 0.00111 1.44892 D17 1.12249 0.00031 0.00000 0.01467 0.01469 1.13717 D18 -1.39259 0.00024 0.00000 0.01063 0.01069 -1.38189 D19 2.13135 -0.00023 0.00000 0.00553 0.00554 2.13689 D20 0.04225 -0.00019 0.00000 0.00498 0.00498 0.04722 D21 -2.06340 -0.00016 0.00000 0.00723 0.00723 -2.05617 D22 -1.41604 -0.00020 0.00000 -0.00742 -0.00744 -1.42348 D23 2.77804 -0.00016 0.00000 -0.00797 -0.00801 2.77004 D24 0.67239 -0.00013 0.00000 -0.00571 -0.00575 0.66664 D25 -0.01561 -0.00001 0.00000 -0.02994 -0.02996 -0.04557 D26 -2.15941 0.00008 0.00000 -0.03077 -0.03076 -2.19017 D27 2.11340 0.00000 0.00000 -0.03008 -0.03010 2.08329 D28 2.93806 -0.00005 0.00000 -0.02748 -0.02751 2.91055 D29 0.79425 0.00004 0.00000 -0.02831 -0.02830 0.76595 D30 -1.21612 -0.00004 0.00000 -0.02761 -0.02765 -1.24377 D31 0.78981 0.00004 0.00000 -0.02642 -0.02645 0.76335 D32 -1.29495 0.00001 0.00000 -0.02843 -0.02843 -1.32339 D33 2.89617 -0.00012 0.00000 -0.02852 -0.02857 2.86761 D34 -1.75186 -0.00005 0.00000 -0.03054 -0.03053 -1.78240 D35 2.44656 -0.00008 0.00000 -0.03254 -0.03251 2.41405 D36 0.35450 -0.00021 0.00000 -0.03263 -0.03264 0.32186 D37 -2.84372 -0.00014 0.00000 -0.02568 -0.02567 -2.86939 D38 1.40551 -0.00016 0.00000 -0.02673 -0.02674 1.37877 D39 -0.70821 -0.00014 0.00000 -0.02625 -0.02624 -0.73444 D40 1.30972 -0.00002 0.00000 -0.02714 -0.02713 1.28259 D41 -0.72424 -0.00004 0.00000 -0.02818 -0.02819 -0.75243 D42 -2.83795 -0.00003 0.00000 -0.02771 -0.02769 -2.86564 D43 -0.72296 0.00005 0.00000 -0.02767 -0.02768 -0.75064 D44 -2.75692 0.00003 0.00000 -0.02871 -0.02875 -2.78566 D45 1.41255 0.00005 0.00000 -0.02824 -0.02824 1.38431 D46 -3.05907 -0.00009 0.00000 -0.00773 -0.00777 -3.06685 D47 -1.02302 -0.00013 0.00000 -0.00997 -0.00999 -1.03300 D48 1.09380 -0.00020 0.00000 -0.00672 -0.00679 1.08701 D49 -0.92483 -0.00006 0.00000 -0.00961 -0.00963 -0.93447 D50 1.11123 -0.00010 0.00000 -0.01185 -0.01185 1.09938 D51 -3.05514 -0.00017 0.00000 -0.00860 -0.00865 -3.06379 D52 1.11003 -0.00006 0.00000 -0.00844 -0.00844 1.10158 D53 -3.13710 -0.00009 0.00000 -0.01068 -0.01066 3.13543 D54 -1.02028 -0.00016 0.00000 -0.00743 -0.00746 -1.02774 D55 -0.71052 0.00006 0.00000 0.03410 0.03410 -0.67642 D56 1.43424 -0.00010 0.00000 0.03450 0.03449 1.46873 D57 -2.83128 -0.00010 0.00000 0.03402 0.03404 -2.79725 D58 -2.84149 -0.00002 0.00000 0.03380 0.03381 -2.80768 D59 -0.69672 -0.00018 0.00000 0.03420 0.03419 -0.66253 D60 1.32094 -0.00018 0.00000 0.03372 0.03374 1.35468 D61 1.40708 -0.00008 0.00000 0.03541 0.03539 1.44247 D62 -2.73134 -0.00025 0.00000 0.03581 0.03578 -2.69556 D63 -0.71368 -0.00024 0.00000 0.03533 0.03533 -0.67835 D64 2.51316 -0.00011 0.00000 0.01596 0.01592 2.52908 D65 -1.75369 -0.00013 0.00000 0.01860 0.01859 -1.73510 D66 0.36931 -0.00008 0.00000 0.01726 0.01721 0.38652 D67 -1.64984 0.00008 0.00000 0.01894 0.01892 -1.63092 D68 0.36649 0.00007 0.00000 0.02159 0.02159 0.38808 D69 2.48949 0.00012 0.00000 0.02024 0.02021 2.50970 D70 0.40416 -0.00004 0.00000 0.01936 0.01936 0.42352 D71 2.42049 -0.00005 0.00000 0.02201 0.02203 2.44252 D72 -1.73969 0.00000 0.00000 0.02066 0.02064 -1.71905 D73 1.27553 -0.00014 0.00000 -0.03910 -0.03910 1.23643 D74 -2.98995 -0.00015 0.00000 -0.03692 -0.03689 -3.02684 D75 -0.84435 -0.00031 0.00000 -0.03783 -0.03781 -0.88216 D76 -0.87228 0.00002 0.00000 -0.03707 -0.03708 -0.90937 D77 1.14542 0.00001 0.00000 -0.03489 -0.03487 1.11055 D78 -2.99216 -0.00015 0.00000 -0.03580 -0.03579 -3.02795 D79 -2.88817 0.00005 0.00000 -0.03954 -0.03957 -2.92775 D80 -0.87047 0.00004 0.00000 -0.03736 -0.03736 -0.90783 D81 1.27513 -0.00012 0.00000 -0.03827 -0.03828 1.23685 D82 0.22271 0.00013 0.00000 0.03659 0.03656 0.25927 D83 2.35570 0.00021 0.00000 0.03849 0.03846 2.39416 D84 -1.89039 0.00023 0.00000 0.04079 0.04079 -1.84959 D85 -1.90352 0.00007 0.00000 0.03880 0.03881 -1.86471 D86 0.22947 0.00015 0.00000 0.04070 0.04071 0.27017 D87 2.26657 0.00017 0.00000 0.04301 0.04304 2.30961 D88 2.36340 0.00006 0.00000 0.03639 0.03637 2.39977 D89 -1.78680 0.00014 0.00000 0.03830 0.03826 -1.74854 D90 0.25030 0.00016 0.00000 0.04060 0.04060 0.29090 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.076539 0.001800 NO RMS Displacement 0.020982 0.001200 NO Predicted change in Energy=-6.260643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625673 0.327950 0.515820 2 6 0 0.715790 0.404016 0.880773 3 6 0 -1.147974 -0.874946 1.018905 4 1 0 -0.919556 -1.251722 2.011744 5 6 0 1.163243 -0.934683 1.141513 6 1 0 1.727748 -1.172131 2.031772 7 6 0 -1.379363 1.241291 -0.393427 8 1 0 -1.446231 2.251145 0.058076 9 1 0 -0.813943 1.367519 -1.339860 10 6 0 -2.787126 0.696545 -0.688095 11 1 0 -3.219326 1.218426 -1.560426 12 1 0 -3.456113 0.912835 0.167262 13 6 0 -2.750380 -0.818332 -0.939142 14 1 0 -3.755347 -1.178770 -1.224114 15 1 0 -2.086811 -1.035145 -1.798137 16 6 0 -2.255168 -1.581321 0.302915 17 1 0 -3.102049 -1.755327 0.998530 18 1 0 -1.901229 -2.591386 0.003827 19 6 0 1.792344 1.396027 0.651253 20 1 0 2.230728 1.775672 1.592070 21 1 0 1.416085 2.276177 0.100640 22 6 0 2.882283 0.639394 -0.174215 23 1 0 3.347694 1.341001 -0.887631 24 1 0 3.680305 0.318104 0.521133 25 6 0 2.379721 -0.604204 -0.952483 26 1 0 1.750032 -0.259786 -1.793680 27 1 0 3.251234 -1.117035 -1.394232 28 6 0 1.547515 -1.638637 -0.120942 29 1 0 0.679532 -1.969210 -0.719773 30 1 0 2.142619 -2.542967 0.090134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392300 0.000000 3 C 1.404582 2.264606 0.000000 4 H 2.195341 2.587455 1.086217 0.000000 5 C 2.277269 1.435380 2.315238 2.279445 0.000000 6 H 3.175995 2.198430 3.063331 2.648576 1.080559 7 C 1.492974 2.591193 2.554737 3.494480 3.681814 8 H 2.140450 2.960246 3.283991 4.045280 4.258250 9 H 2.135344 2.863499 3.271696 4.254977 3.920027 10 C 2.501430 3.849330 2.840819 3.817420 4.649063 11 H 3.439590 4.701899 3.914799 4.914365 5.580616 12 H 2.911181 4.262953 3.041210 3.810714 5.069609 13 C 2.818733 4.101287 2.530782 3.499639 4.433860 14 H 3.884898 5.189106 3.452801 4.303233 5.463360 15 H 3.057343 4.135494 2.973685 3.990562 4.383434 16 C 2.519106 3.619678 1.495822 2.193762 3.578676 17 H 3.271925 4.387770 2.143337 2.458353 4.345874 18 H 3.226717 4.073114 2.131653 2.605785 3.664695 19 C 2.646873 1.481801 3.733357 4.026899 2.463398 20 H 3.378349 2.163890 4.332427 4.389251 2.947634 21 H 2.852497 2.145695 4.164995 4.642587 3.384814 22 C 3.588718 2.421176 4.467632 4.775847 2.676557 23 H 4.334004 3.306375 5.362493 5.773908 3.750732 24 H 4.305993 2.987486 4.998343 5.083798 2.879227 25 C 3.472351 2.673201 4.050223 4.482316 2.444148 26 H 3.364996 2.943295 4.085033 4.753093 3.068414 27 H 4.557048 3.730646 5.023431 5.386492 3.289827 28 C 2.999279 2.422320 3.024589 3.283975 1.495664 29 H 2.916709 2.862737 2.749580 3.245467 2.183714 30 H 4.010837 3.368332 3.804328 3.838856 2.156653 6 7 8 9 10 6 H 0.000000 7 C 4.621724 0.000000 8 H 5.068376 1.108212 0.000000 9 H 4.927262 1.109670 1.770539 0.000000 10 C 5.592290 1.537977 2.184388 2.183678 0.000000 11 H 6.564464 2.178962 2.613412 2.420072 1.104590 12 H 5.890322 2.176039 2.417152 3.075584 1.107231 13 C 5.385641 2.533681 3.480939 2.947593 1.535978 14 H 6.376925 3.491709 4.329012 3.892151 2.177516 15 H 5.407201 2.766921 3.828260 2.757354 2.172874 16 C 4.361192 3.036291 3.924554 3.670353 2.540424 17 H 4.973394 3.726246 4.435990 4.522794 2.992584 18 H 4.392758 3.888389 4.864163 4.319793 3.474775 19 C 2.916409 3.342906 3.401684 3.279950 4.822309 20 H 3.022559 4.154578 4.012386 4.246507 5.616273 21 H 3.964496 3.021527 2.862743 2.806016 4.558983 22 C 3.079116 4.309519 4.624688 3.943473 5.692937 23 H 4.178872 4.753867 4.970357 4.186220 6.171803 24 H 2.883628 5.223882 5.498404 4.976227 6.590380 25 C 3.106990 4.224820 4.879771 3.773227 5.334619 26 H 3.932804 3.742600 4.466528 3.070512 4.766832 27 H 3.749873 5.292044 5.959867 4.764622 6.344248 28 C 2.210042 4.115198 4.911718 4.012383 4.956193 29 H 3.050424 3.827906 4.789083 3.707928 4.373210 30 H 2.412730 5.192186 5.988689 5.106666 5.949997 11 12 13 14 15 11 H 0.000000 12 H 1.770412 0.000000 13 C 2.180433 2.172355 0.000000 14 H 2.479309 2.529877 1.105026 0.000000 15 H 2.533314 3.087459 1.106889 1.770351 0.000000 16 C 3.498603 2.771549 1.539511 2.178165 2.177400 17 H 3.924948 2.816994 2.180873 2.387334 3.061162 18 H 4.324227 3.837178 2.180360 2.634592 2.388179 19 C 5.480867 5.292827 5.298026 6.397144 5.192104 20 H 6.320747 5.925768 6.160140 7.245185 6.167279 21 H 5.036370 5.059788 5.293068 6.358879 5.180781 22 C 6.283828 6.353474 5.868302 6.961763 5.489362 23 H 6.602532 6.898399 6.469303 7.544247 6.000744 24 H 7.262808 7.169895 6.691607 7.783023 6.361598 25 C 5.919536 6.132878 5.134586 6.167899 4.566262 26 H 5.189802 5.685444 4.614750 5.610538 3.914405 27 H 6.881144 7.179633 6.026251 7.008918 5.353930 28 C 5.740880 5.623999 4.451321 5.435882 4.047902 29 H 5.105763 5.118258 3.624491 4.532914 3.112555 30 H 6.754472 6.579841 5.289160 6.194698 4.871055 16 17 18 19 20 16 C 0.000000 17 H 1.109669 0.000000 18 H 1.111287 1.769293 0.000000 19 C 5.036694 5.831528 5.473674 0.000000 20 H 5.749311 6.423298 6.218262 1.105192 0.000000 21 H 5.329100 6.121501 5.891275 1.104268 1.771585 22 C 5.617173 6.551507 5.775087 1.562645 2.198958 23 H 6.430352 7.398921 6.618879 2.188677 2.754173 24 H 6.235806 7.108260 6.315557 2.177900 2.317905 25 C 4.900304 5.931386 4.815595 2.630191 3.487228 26 H 4.709967 5.794460 4.690319 2.953168 3.979630 27 H 5.780686 6.818865 5.538605 3.553568 4.281026 28 C 3.826661 4.783856 3.580102 3.140926 3.880554 29 H 3.131902 4.159166 2.751550 3.800379 4.666365 30 H 4.506725 5.380715 4.045058 3.994149 4.573206 21 22 23 24 25 21 H 0.000000 22 C 2.214574 0.000000 23 H 2.362699 1.103550 0.000000 24 H 3.022839 1.106154 1.772446 0.000000 25 C 3.214693 1.550743 2.173706 2.171109 0.000000 26 H 3.182935 2.170986 2.436384 3.068920 1.105777 27 H 4.137185 2.170163 2.511551 2.431532 1.103482 28 C 3.923282 2.640809 3.564646 2.964775 1.566551 29 H 4.386217 3.457537 4.254969 3.971938 2.192724 30 H 4.873614 3.277867 4.182516 3.276579 2.214063 26 27 28 29 30 26 H 0.000000 27 H 1.774272 0.000000 28 C 2.177222 2.189976 0.000000 29 H 2.285033 2.791908 1.105112 0.000000 30 H 2.985933 2.337874 1.102957 1.767985 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 -0.512062 0.467013 0.564492 2 6 0 0.855475 0.409388 0.819486 3 6 0 -1.085889 -0.745302 0.981463 4 1 0 -0.811291 -1.244674 1.906174 5 6 0 1.216196 -0.977633 0.899271 6 1 0 1.827750 -1.350694 1.708242 7 6 0 -1.260508 1.525342 -0.176278 8 1 0 -1.213385 2.481116 0.382658 9 1 0 -0.761981 1.716377 -1.149079 10 6 0 -2.724988 1.115084 -0.405103 11 1 0 -3.181506 1.759024 -1.177794 12 1 0 -3.306845 1.280877 0.522214 13 6 0 -2.825844 -0.361529 -0.815794 14 1 0 -3.874864 -0.617932 -1.050095 15 1 0 -2.249695 -0.527064 -1.746307 16 6 0 -2.296831 -1.289846 0.292569 17 1 0 -3.098263 -1.481022 1.035889 18 1 0 -2.046832 -2.282537 -0.139894 19 6 0 1.984971 1.344047 0.604117 20 1 0 2.523125 1.585895 1.538648 21 1 0 1.636866 2.303665 0.182970 22 6 0 2.945482 0.610171 -0.386187 23 1 0 3.407447 1.352731 -1.059251 24 1 0 3.767519 0.159475 0.200928 25 6 0 2.288868 -0.501822 -1.244752 26 1 0 1.624652 -0.023647 -1.988331 27 1 0 3.080973 -1.021444 -1.810646 28 6 0 1.445564 -1.562139 -0.458210 29 1 0 0.510716 -1.763594 -1.012057 30 1 0 1.983013 -2.523196 -0.394708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7414602 0.6629806 0.5911483 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 416.2158902886 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002390 -0.001164 0.000093 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904585613800E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0021 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 -0.001896106 -0.001268613 0.000848783 2 6 0.002245825 -0.001729577 0.000832133 3 6 0.000748001 0.001241350 -0.000773820 4 1 -0.000216020 0.000056093 -0.000193624 5 6 -0.000000943 0.001702770 -0.000344891 6 1 -0.000309338 0.000069199 -0.000065642 7 6 -0.000082155 -0.000118303 -0.000310371 8 1 0.000009105 -0.000081396 0.000072305 9 1 -0.000115057 0.000045605 -0.000025205 10 6 -0.000102570 0.000109204 -0.000020879 11 1 0.000008710 -0.000054204 -0.000025983 12 1 0.000010101 0.000073471 -0.000014018 13 6 -0.000128973 -0.000056678 0.000198420 14 1 0.000101016 -0.000113021 -0.000093467 15 1 0.000117695 0.000126243 0.000125905 16 6 0.000005868 -0.000525822 -0.000165970 17 1 0.000034979 0.000255851 0.000034404 18 1 -0.000414857 0.000133615 0.000070168 19 6 -0.000088786 -0.000222142 -0.000020281 20 1 -0.000099257 0.000136521 0.000014446 21 1 0.000083593 -0.000091593 -0.000146938 22 6 0.000275945 -0.000129538 0.000215509 23 1 -0.000038596 0.000015612 -0.000021180 24 1 0.000036729 0.000027899 -0.000016700 25 6 -0.000001119 -0.000014962 -0.000010742 26 1 -0.000033801 0.000129960 0.000101025 27 1 -0.000117881 -0.000072861 -0.000153953 28 6 -0.000518572 0.000344691 -0.000291423 29 1 0.000299489 -0.000158454 0.000028041 30 1 0.000186977 0.000169081 0.000153946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245825 RMS 0.000499524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001931450 RMS 0.000256505 Search for a saddle point. Step number 41 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03781 0.00076 0.00252 0.00364 0.00567 Eigenvalues --- 0.01112 0.01434 0.01724 0.02056 0.02414 Eigenvalues --- 0.02824 0.03023 0.03062 0.03091 0.03163 Eigenvalues --- 0.03182 0.03296 0.03376 0.03435 0.03524 Eigenvalues --- 0.03652 0.04226 0.04317 0.04508 0.04643 Eigenvalues --- 0.05529 0.06051 0.06595 0.06713 0.06849 Eigenvalues --- 0.06870 0.07092 0.07348 0.07364 0.07436 Eigenvalues --- 0.07628 0.07659 0.07985 0.08878 0.09314 Eigenvalues --- 0.09610 0.09638 0.10003 0.11208 0.12968 Eigenvalues --- 0.13712 0.15029 0.16006 0.16539 0.17102 Eigenvalues --- 0.17859 0.23558 0.24272 0.24651 0.24732 Eigenvalues --- 0.25069 0.25286 0.25385 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25643 0.26365 Eigenvalues --- 0.26402 0.27186 0.27465 0.27562 0.30852 Eigenvalues --- 0.31670 0.32197 0.33067 0.34750 0.34832 Eigenvalues --- 0.35345 0.35643 0.41536 0.41962 0.42396 Eigenvalues --- 0.49323 0.51363 0.68282 1.43135 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D9 D10 1 0.34801 0.26035 -0.25590 -0.23563 -0.23476 D6 D16 D18 R2 D2 1 0.20573 0.19217 0.18953 0.16446 -0.16415 RFO step: Lambda0=9.191180526D-06 Lambda=-5.39515223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00674355 RMS(Int)= 0.00002906 Iteration 2 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63107 0.00193 0.00000 0.00056 0.00056 2.63163 R2 2.65428 -0.00120 0.00000 -0.00223 -0.00223 2.65205 R3 2.82131 0.00032 0.00000 0.00069 0.00069 2.82201 R4 2.71247 -0.00179 0.00000 -0.00509 -0.00508 2.70739 R5 2.80020 0.00006 0.00000 0.00034 0.00035 2.80055 R6 2.05265 -0.00024 0.00000 -0.00045 -0.00045 2.05220 R7 2.82669 0.00036 0.00000 0.00036 0.00037 2.82706 R8 2.04196 -0.00023 0.00000 -0.00052 -0.00052 2.04144 R9 2.82639 0.00004 0.00000 0.00058 0.00058 2.82698 R10 2.09422 -0.00005 0.00000 -0.00029 -0.00029 2.09393 R11 2.09697 -0.00003 0.00000 -0.00005 -0.00005 2.09692 R12 2.90635 -0.00011 0.00000 -0.00009 -0.00010 2.90626 R13 2.08737 -0.00001 0.00000 -0.00004 -0.00004 2.08734 R14 2.09236 0.00000 0.00000 -0.00015 -0.00015 2.09221 R15 2.90258 -0.00010 0.00000 0.00033 0.00033 2.90290 R16 2.08820 -0.00003 0.00000 -0.00010 -0.00010 2.08810 R17 2.09172 -0.00005 0.00000 -0.00011 -0.00011 2.09161 R18 2.90925 -0.00025 0.00000 -0.00039 -0.00039 2.90887 R19 2.09697 -0.00005 0.00000 0.00008 0.00008 2.09705 R20 2.10003 -0.00027 0.00000 -0.00153 -0.00153 2.09850 R21 2.08851 0.00002 0.00000 -0.00024 -0.00024 2.08827 R22 2.08676 -0.00003 0.00000 0.00004 0.00004 2.08680 R23 2.95297 -0.00016 0.00000 0.00018 0.00017 2.95314 R24 2.08541 0.00001 0.00000 -0.00024 -0.00024 2.08516 R25 2.09033 0.00001 0.00000 -0.00018 -0.00018 2.09015 R26 2.93048 -0.00017 0.00000 -0.00029 -0.00030 2.93018 R27 2.08962 -0.00002 0.00000 0.00016 0.00016 2.08977 R28 2.08528 0.00000 0.00000 -0.00028 -0.00028 2.08499 R29 2.96035 -0.00024 0.00000 -0.00064 -0.00064 2.95971 R30 2.08836 -0.00020 0.00000 -0.00145 -0.00145 2.08691 R31 2.08429 -0.00001 0.00000 0.00065 0.00065 2.08493 A1 1.88723 0.00075 0.00000 -0.00071 -0.00071 1.88652 A2 2.23015 -0.00043 0.00000 0.00227 0.00227 2.23242 A3 2.15835 -0.00031 0.00000 -0.00137 -0.00138 2.15698 A4 1.87236 0.00041 0.00000 -0.00139 -0.00139 1.87096 A5 2.34056 -0.00034 0.00000 -0.00136 -0.00135 2.33920 A6 2.01090 -0.00007 0.00000 0.00178 0.00178 2.01267 A7 2.14868 -0.00007 0.00000 0.00099 0.00098 2.14966 A8 2.10392 0.00037 0.00000 0.00207 0.00206 2.10598 A9 2.01458 -0.00033 0.00000 -0.00428 -0.00429 2.01029 A10 2.11468 -0.00005 0.00000 0.00024 0.00024 2.11492 A11 1.94521 -0.00002 0.00000 -0.00108 -0.00109 1.94411 A12 2.04629 0.00014 0.00000 -0.00031 -0.00030 2.04599 A13 1.91750 -0.00010 0.00000 -0.00109 -0.00109 1.91641 A14 1.90900 0.00000 0.00000 0.00036 0.00036 1.90936 A15 1.94130 0.00021 0.00000 0.00054 0.00053 1.94183 A16 1.84894 0.00005 0.00000 0.00038 0.00038 1.84932 A17 1.92366 -0.00010 0.00000 0.00178 0.00178 1.92544 A18 1.92120 -0.00007 0.00000 -0.00200 -0.00199 1.91921 A19 1.91996 0.00007 0.00000 0.00047 0.00047 1.92043 A20 1.91330 -0.00005 0.00000 0.00067 0.00067 1.91396 A21 1.93772 -0.00005 0.00000 -0.00167 -0.00168 1.93605 A22 1.85603 -0.00001 0.00000 -0.00018 -0.00018 1.85585 A23 1.92438 0.00000 0.00000 -0.00050 -0.00050 1.92388 A24 1.91068 0.00004 0.00000 0.00130 0.00130 1.91198 A25 1.91994 0.00001 0.00000 0.00017 0.00016 1.92010 A26 1.91173 0.00007 0.00000 -0.00103 -0.00102 1.91070 A27 1.94403 -0.00008 0.00000 0.00149 0.00150 1.94552 A28 1.85582 0.00000 0.00000 0.00031 0.00031 1.85614 A29 1.91659 0.00007 0.00000 -0.00046 -0.00046 1.91613 A30 1.91366 -0.00006 0.00000 -0.00056 -0.00056 1.91310 A31 1.97168 -0.00009 0.00000 -0.00092 -0.00093 1.97075 A32 1.91654 0.00001 0.00000 -0.00139 -0.00139 1.91515 A33 1.89895 0.00015 0.00000 0.00237 0.00237 1.90132 A34 1.91556 -0.00002 0.00000 -0.00058 -0.00058 1.91498 A35 1.91323 -0.00004 0.00000 0.00051 0.00051 1.91374 A36 1.84342 -0.00001 0.00000 0.00011 0.00011 1.84352 A37 1.96740 -0.00016 0.00000 0.00043 0.00044 1.96784 A38 1.94258 0.00005 0.00000 -0.00059 -0.00058 1.94200 A39 1.83839 0.00023 0.00000 -0.00013 -0.00015 1.83824 A40 1.86066 0.00003 0.00000 0.00024 0.00024 1.86090 A41 1.91702 0.00005 0.00000 0.00172 0.00172 1.91874 A42 1.93927 -0.00021 0.00000 -0.00170 -0.00169 1.93758 A43 1.90479 0.00015 0.00000 0.00113 0.00115 1.90594 A44 1.88785 0.00003 0.00000 0.00126 0.00126 1.88912 A45 2.01237 -0.00031 0.00000 -0.00531 -0.00533 2.00704 A46 1.86167 -0.00005 0.00000 0.00014 0.00013 1.86180 A47 1.89872 -0.00001 0.00000 0.00143 0.00144 1.90017 A48 1.89268 0.00020 0.00000 0.00170 0.00170 1.89439 A49 1.89289 0.00011 0.00000 -0.00061 -0.00059 1.89229 A50 1.89405 0.00003 0.00000 0.00278 0.00279 1.89684 A51 2.02117 -0.00020 0.00000 -0.00310 -0.00313 2.01804 A52 1.86498 -0.00004 0.00000 -0.00022 -0.00022 1.86476 A53 1.88279 0.00000 0.00000 0.00053 0.00054 1.88333 A54 1.90200 0.00010 0.00000 0.00076 0.00078 1.90277 A55 1.84808 0.00016 0.00000 0.00121 0.00119 1.84926 A56 1.97836 -0.00006 0.00000 0.00229 0.00229 1.98066 A57 1.94228 0.00001 0.00000 -0.00295 -0.00294 1.93933 A58 1.90407 0.00004 0.00000 0.00131 0.00131 1.90538 A59 1.93517 -0.00021 0.00000 -0.00180 -0.00179 1.93338 A60 1.85690 0.00004 0.00000 -0.00008 -0.00008 1.85682 D1 0.38718 0.00011 0.00000 0.00143 0.00143 0.38861 D2 3.13326 0.00013 0.00000 -0.00124 -0.00124 3.13202 D3 -2.62599 0.00011 0.00000 -0.00001 -0.00001 -2.62599 D4 0.12009 0.00013 0.00000 -0.00268 -0.00268 0.11741 D5 0.72991 0.00005 0.00000 0.00453 0.00454 0.73445 D6 -2.61184 -0.00011 0.00000 -0.00349 -0.00349 -2.61533 D7 -2.53360 0.00003 0.00000 0.00622 0.00623 -2.52738 D8 0.40782 -0.00012 0.00000 -0.00180 -0.00180 0.40602 D9 -1.14564 0.00009 0.00000 0.01051 0.01051 -1.13513 D10 0.87691 0.00009 0.00000 0.01056 0.01056 0.88747 D11 3.00278 0.00014 0.00000 0.00865 0.00865 3.01143 D12 2.14272 0.00002 0.00000 0.00877 0.00877 2.15148 D13 -2.11791 0.00002 0.00000 0.00882 0.00882 -2.10910 D14 0.00795 0.00008 0.00000 0.00690 0.00691 0.01486 D15 -2.31520 0.00010 0.00000 -0.00179 -0.00180 -2.31700 D16 1.44892 -0.00008 0.00000 0.00014 0.00014 1.44906 D17 1.13717 0.00017 0.00000 0.00095 0.00095 1.13813 D18 -1.38189 0.00000 0.00000 0.00289 0.00289 -1.37900 D19 2.13689 -0.00015 0.00000 -0.00186 -0.00186 2.13502 D20 0.04722 -0.00012 0.00000 -0.00206 -0.00206 0.04516 D21 -2.05617 -0.00003 0.00000 0.00039 0.00038 -2.05579 D22 -1.42348 -0.00005 0.00000 -0.00528 -0.00528 -1.42877 D23 2.77004 -0.00002 0.00000 -0.00547 -0.00548 2.76455 D24 0.66664 0.00007 0.00000 -0.00302 -0.00303 0.66361 D25 -0.04557 0.00006 0.00000 -0.00444 -0.00444 -0.05001 D26 -2.19017 0.00014 0.00000 -0.00202 -0.00203 -2.19220 D27 2.08329 0.00006 0.00000 -0.00271 -0.00272 2.08058 D28 2.91055 -0.00006 0.00000 -0.01135 -0.01134 2.89921 D29 0.76595 0.00002 0.00000 -0.00894 -0.00893 0.75702 D30 -1.24377 -0.00006 0.00000 -0.00963 -0.00962 -1.25339 D31 0.76335 0.00017 0.00000 -0.00721 -0.00721 0.75614 D32 -1.32339 0.00004 0.00000 -0.01093 -0.01093 -1.33431 D33 2.86761 0.00002 0.00000 -0.01029 -0.01029 2.85731 D34 -1.78240 0.00007 0.00000 -0.00559 -0.00559 -1.78798 D35 2.41405 -0.00005 0.00000 -0.00931 -0.00931 2.40475 D36 0.32186 -0.00007 0.00000 -0.00867 -0.00867 0.31319 D37 -2.86939 -0.00002 0.00000 -0.00339 -0.00339 -2.87278 D38 1.37877 -0.00002 0.00000 -0.00383 -0.00383 1.37494 D39 -0.73444 0.00000 0.00000 -0.00482 -0.00482 -0.73926 D40 1.28259 0.00004 0.00000 -0.00359 -0.00359 1.27900 D41 -0.75243 0.00004 0.00000 -0.00404 -0.00404 -0.75646 D42 -2.86564 0.00006 0.00000 -0.00502 -0.00502 -2.87067 D43 -0.75064 0.00008 0.00000 -0.00393 -0.00393 -0.75457 D44 -2.78566 0.00008 0.00000 -0.00437 -0.00437 -2.79004 D45 1.38431 0.00010 0.00000 -0.00536 -0.00536 1.37895 D46 -3.06685 -0.00007 0.00000 0.00030 0.00030 -3.06655 D47 -1.03300 -0.00003 0.00000 0.00018 0.00017 -1.03283 D48 1.08701 -0.00011 0.00000 -0.00024 -0.00024 1.08677 D49 -0.93447 -0.00001 0.00000 -0.00058 -0.00058 -0.93504 D50 1.09938 0.00003 0.00000 -0.00071 -0.00071 1.09867 D51 -3.06379 -0.00005 0.00000 -0.00112 -0.00112 -3.06491 D52 1.10158 0.00000 0.00000 -0.00032 -0.00032 1.10127 D53 3.13543 0.00004 0.00000 -0.00044 -0.00044 3.13498 D54 -1.02774 -0.00004 0.00000 -0.00086 -0.00086 -1.02860 D55 -0.67642 -0.00007 0.00000 0.00434 0.00434 -0.67208 D56 1.46873 -0.00013 0.00000 0.00147 0.00147 1.47020 D57 -2.79725 -0.00018 0.00000 0.00156 0.00157 -2.79568 D58 -2.80768 -0.00007 0.00000 0.00344 0.00344 -2.80424 D59 -0.66253 -0.00013 0.00000 0.00058 0.00058 -0.66195 D60 1.35468 -0.00018 0.00000 0.00067 0.00067 1.35535 D61 1.44247 -0.00008 0.00000 0.00365 0.00365 1.44612 D62 -2.69556 -0.00014 0.00000 0.00079 0.00079 -2.69478 D63 -0.67835 -0.00019 0.00000 0.00088 0.00088 -0.67747 D64 2.52908 0.00006 0.00000 0.00898 0.00898 2.53806 D65 -1.73510 0.00010 0.00000 0.01043 0.01043 -1.72467 D66 0.38652 0.00017 0.00000 0.01000 0.01000 0.39651 D67 -1.63092 0.00003 0.00000 0.01036 0.01035 -1.62057 D68 0.38808 0.00007 0.00000 0.01181 0.01181 0.39989 D69 2.50970 0.00014 0.00000 0.01138 0.01137 2.52107 D70 0.42352 -0.00003 0.00000 0.01069 0.01069 0.43421 D71 2.44252 0.00001 0.00000 0.01215 0.01215 2.45467 D72 -1.71905 0.00008 0.00000 0.01172 0.01171 -1.70734 D73 1.23643 0.00003 0.00000 -0.01672 -0.01671 1.21972 D74 -3.02684 0.00006 0.00000 -0.01582 -0.01581 -3.04265 D75 -0.88216 0.00008 0.00000 -0.01483 -0.01481 -0.89697 D76 -0.90937 0.00006 0.00000 -0.01556 -0.01556 -0.92492 D77 1.11055 0.00009 0.00000 -0.01466 -0.01466 1.09589 D78 -3.02795 0.00011 0.00000 -0.01366 -0.01366 -3.04161 D79 -2.92775 0.00001 0.00000 -0.01740 -0.01741 -2.94515 D80 -0.90783 0.00004 0.00000 -0.01651 -0.01650 -0.92434 D81 1.23685 0.00006 0.00000 -0.01551 -0.01551 1.22135 D82 0.25927 0.00017 0.00000 0.01292 0.01292 0.27220 D83 2.39416 0.00022 0.00000 0.01710 0.01710 2.41126 D84 -1.84959 0.00017 0.00000 0.01675 0.01675 -1.83285 D85 -1.86471 0.00015 0.00000 0.01540 0.01540 -1.84930 D86 0.27017 0.00020 0.00000 0.01958 0.01958 0.28976 D87 2.30961 0.00015 0.00000 0.01922 0.01923 2.32884 D88 2.39977 0.00014 0.00000 0.01498 0.01498 2.41474 D89 -1.74854 0.00019 0.00000 0.01916 0.01915 -1.72938 D90 0.29090 0.00014 0.00000 0.01880 0.01880 0.30970 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.026771 0.001800 NO RMS Displacement 0.006751 0.001200 NO Predicted change in Energy=-2.258766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623241 0.326432 0.512247 2 6 0 0.717343 0.402947 0.881442 3 6 0 -1.145801 -0.875094 1.015045 4 1 0 -0.923897 -1.249115 2.010140 5 6 0 1.161842 -0.933823 1.142347 6 1 0 1.724529 -1.172210 2.033170 7 6 0 -1.377459 1.238063 -0.398879 8 1 0 -1.437314 2.250197 0.048110 9 1 0 -0.816244 1.356745 -1.348753 10 6 0 -2.788037 0.697001 -0.686522 11 1 0 -3.223017 1.218610 -1.557609 12 1 0 -3.452993 0.915681 0.171264 13 6 0 -2.753950 -0.818165 -0.937259 14 1 0 -3.760412 -1.177807 -1.217721 15 1 0 -2.094290 -1.034811 -1.799225 16 6 0 -2.253680 -1.583094 0.301319 17 1 0 -3.098043 -1.757671 0.999911 18 1 0 -1.901320 -2.592128 -0.000096 19 6 0 1.793816 1.395342 0.652002 20 1 0 2.228415 1.779527 1.592583 21 1 0 1.418165 2.272491 0.096171 22 6 0 2.886184 0.637297 -0.169119 23 1 0 3.359889 1.338648 -0.877107 24 1 0 3.678128 0.308246 0.529392 25 6 0 2.375855 -0.598999 -0.953627 26 1 0 1.738581 -0.246208 -1.785702 27 1 0 3.241064 -1.110795 -1.408398 28 6 0 1.549397 -1.636149 -0.120378 29 1 0 0.685117 -1.975431 -0.718282 30 1 0 2.151960 -2.535226 0.093741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392596 0.000000 3 C 1.403403 2.263304 0.000000 4 H 2.194635 2.587844 1.085977 0.000000 5 C 2.274157 1.432692 2.311898 2.280961 0.000000 6 H 3.173509 2.195911 3.060008 2.649643 1.080283 7 C 1.493341 2.593229 2.553093 3.492155 3.679744 8 H 2.139863 2.957925 3.284416 4.044545 4.253346 9 H 2.135911 2.869736 3.267607 4.252559 3.919835 10 C 2.502141 3.851320 2.839675 3.812397 4.648214 11 H 3.440802 4.705391 3.913691 4.909628 5.581193 12 H 2.910494 4.261331 3.040062 3.803174 5.065606 13 C 2.819767 4.104712 2.529995 3.495994 4.435264 14 H 3.885532 5.191874 3.451532 4.297672 5.464250 15 H 3.059390 4.142270 2.974098 3.990865 4.389241 16 C 2.519744 3.620481 1.496016 2.190875 3.576964 17 H 3.271993 4.386282 2.142526 2.450734 4.341155 18 H 3.227069 4.074921 2.132962 2.607698 3.665803 19 C 2.646558 1.481987 3.732028 4.027860 2.462690 20 H 3.377951 2.164263 4.331962 4.391366 2.950010 21 H 2.850896 2.145459 4.162397 4.642224 3.382400 22 C 3.588448 2.421254 4.466148 4.777493 2.676138 23 H 4.338227 3.309242 5.364899 5.777849 3.751497 24 H 4.301442 2.983146 4.990636 5.079038 2.872307 25 C 3.464071 2.668714 4.044003 4.482736 2.445207 26 H 3.344651 2.928820 4.069317 4.743736 3.062501 27 H 4.548336 3.728801 5.017293 5.390032 3.295571 28 C 2.995379 2.419477 3.022000 3.287261 1.495972 29 H 2.919687 2.866502 2.750895 3.249730 2.184983 30 H 4.008239 3.363252 3.805269 3.845460 2.155087 6 7 8 9 10 6 H 0.000000 7 C 4.620239 0.000000 8 H 5.064641 1.108060 0.000000 9 H 4.928341 1.109643 1.770653 0.000000 10 C 5.590522 1.537926 2.185534 2.182150 0.000000 11 H 6.564140 2.179247 2.613664 2.419764 1.104570 12 H 5.884957 2.176426 2.420550 3.075293 1.107151 13 C 5.385682 2.532322 3.481283 2.941813 1.536151 14 H 6.375963 3.490758 4.330165 3.887061 2.177749 15 H 5.411978 2.764195 3.825643 2.748793 2.172227 16 C 4.358243 3.035946 3.927428 3.664917 2.541693 17 H 4.966647 3.727123 4.441503 4.519116 2.994257 18 H 4.392849 3.886364 4.864745 4.311596 3.475028 19 C 2.916291 3.344559 3.396419 3.288909 4.824179 20 H 3.026677 4.154688 4.005558 4.254427 5.615245 21 H 3.963810 3.021693 2.855970 2.814068 4.559267 22 C 3.077959 4.311886 4.619661 3.951850 5.698075 23 H 4.177142 4.762488 4.969920 4.202722 6.184257 24 H 2.875700 5.223525 5.492773 4.982586 6.590969 25 C 3.110265 4.215437 4.864325 3.764380 5.330736 26 H 3.929562 3.719684 4.436352 3.047543 4.752696 27 H 3.761388 5.278923 5.941794 4.749112 6.335559 28 C 2.209904 4.111587 4.904337 4.007814 4.957565 29 H 3.048938 3.831812 4.790407 3.708770 4.382431 30 H 2.408712 5.190105 5.982077 5.102790 5.954803 11 12 13 14 15 11 H 0.000000 12 H 1.770213 0.000000 13 C 2.180209 2.173408 0.000000 14 H 2.479341 2.531102 1.104973 0.000000 15 H 2.531860 3.087607 1.106831 1.770468 0.000000 16 C 3.499254 2.774733 1.539306 2.177609 2.176765 17 H 3.926166 2.821251 2.180298 2.385973 3.060263 18 H 4.323709 3.839502 2.179954 2.634224 2.387329 19 C 5.484727 5.290575 5.301654 6.400500 5.199185 20 H 6.321111 5.919862 6.162147 7.246356 6.173381 21 H 5.038474 5.057149 5.294022 6.359915 5.183446 22 C 6.291913 6.354409 5.875332 6.969318 5.500755 23 H 6.619075 6.906037 6.483401 7.559580 6.019276 24 H 7.267058 7.165900 6.692645 7.784127 6.367658 25 C 5.917420 6.126589 5.134511 6.169159 4.570247 26 H 5.178337 5.668522 4.607584 5.606193 3.913180 27 H 6.872608 7.170240 6.020615 7.004393 5.350189 28 C 5.743798 5.623237 4.455917 5.441352 4.056672 29 H 5.116628 5.125795 3.635162 4.544048 3.127028 30 H 6.760816 6.582573 5.298983 6.206341 4.885203 16 17 18 19 20 16 C 0.000000 17 H 1.109710 0.000000 18 H 1.110477 1.768751 0.000000 19 C 5.037488 5.830335 5.475325 0.000000 20 H 5.750109 6.421384 6.221150 1.105064 0.000000 21 H 5.328233 6.120056 5.890057 1.104288 1.771657 22 C 5.618688 6.550837 5.777365 1.562735 2.200214 23 H 6.437191 7.403734 6.625743 2.189515 2.752086 24 H 6.230212 7.099711 6.310529 2.178863 2.323082 25 C 4.896522 5.926414 4.814147 2.625683 3.487451 26 H 4.699050 5.782481 4.684080 2.939411 3.969427 27 H 5.773943 6.811951 5.533695 3.552535 4.287810 28 C 3.826754 4.782103 3.582711 3.137873 3.880997 29 H 3.135290 4.160758 2.754227 3.803814 4.671356 30 H 4.512130 5.384075 4.054766 3.986137 4.568311 21 22 23 24 25 21 H 0.000000 22 C 2.213440 0.000000 23 H 2.364239 1.103421 0.000000 24 H 3.025454 1.106059 1.772354 0.000000 25 C 3.203857 1.550586 2.174547 2.172178 0.000000 26 H 3.160373 2.170464 2.442530 3.070655 1.105861 27 H 4.127143 2.171999 2.509215 2.441257 1.103331 28 C 3.916832 2.637788 3.563697 2.955396 1.566210 29 H 4.386972 3.460147 4.261777 3.966104 2.192839 30 H 4.863394 3.266968 4.172354 3.256427 2.212709 26 27 28 29 30 26 H 0.000000 27 H 1.774070 0.000000 28 C 2.177390 2.190144 0.000000 29 H 2.288969 2.785089 1.104346 0.000000 30 H 2.990450 2.339139 1.103299 1.767592 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 -0.509751 0.464968 0.562154 2 6 0 0.857448 0.406229 0.820305 3 6 0 -1.084005 -0.746470 0.977109 4 1 0 -0.815014 -1.244831 1.903730 5 6 0 1.214798 -0.979018 0.897753 6 1 0 1.824962 -1.354802 1.706145 7 6 0 -1.259069 1.523637 -0.177988 8 1 0 -1.204262 2.480588 0.377924 9 1 0 -0.766241 1.709515 -1.154654 10 6 0 -2.725880 1.117573 -0.398880 11 1 0 -3.185374 1.763005 -1.168528 12 1 0 -3.302558 1.283664 0.531517 13 6 0 -2.830398 -0.358333 -0.811841 14 1 0 -3.880791 -0.613400 -1.041146 15 1 0 -2.259149 -0.521571 -1.745705 16 6 0 -2.296370 -1.290924 0.290227 17 1 0 -3.094628 -1.484231 1.036466 18 1 0 -2.048848 -2.281501 -0.146406 19 6 0 1.987180 1.341142 0.605998 20 1 0 2.522745 1.585717 1.541156 21 1 0 1.639168 2.299309 0.181434 22 6 0 2.949220 0.606667 -0.382519 23 1 0 3.419667 1.348866 -1.049869 24 1 0 3.765092 0.146819 0.205919 25 6 0 2.283778 -0.494872 -1.247456 26 1 0 1.613048 -0.007149 -1.979012 27 1 0 3.067997 -1.010844 -1.827210 28 6 0 1.446210 -1.559589 -0.461408 29 1 0 0.513909 -1.768524 -1.015251 30 1 0 1.991312 -2.516677 -0.397249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7450038 0.6628312 0.5911566 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 416.2923003411 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001049 -0.000304 0.000204 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) = 0.904354988047E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0021 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 -0.001911844 -0.000141284 0.000282327 2 6 0.001286769 0.000540348 0.000249393 3 6 0.000161219 0.000057626 -0.000101827 4 1 0.000129332 0.000020254 0.000027422 5 6 0.000628230 -0.000149080 -0.000071249 6 1 -0.000206050 -0.000103456 0.000132075 7 6 0.000216681 -0.000110259 -0.000303282 8 1 -0.000121711 -0.000034885 0.000037648 9 1 0.000039129 0.000100262 0.000014240 10 6 -0.000019834 -0.000044700 0.000107927 11 1 0.000023554 -0.000011562 -0.000017584 12 1 0.000035199 0.000003792 -0.000001258 13 6 -0.000253230 -0.000031872 0.000003225 14 1 0.000062018 -0.000087687 -0.000132519 15 1 0.000115176 0.000077138 0.000036250 16 6 -0.000205047 0.000031361 -0.000128294 17 1 -0.000016622 0.000180674 0.000042885 18 1 -0.000203358 -0.000094574 0.000019512 19 6 0.000080158 0.000095242 0.000013263 20 1 -0.000019045 0.000090708 -0.000014955 21 1 0.000026766 -0.000017898 -0.000077818 22 6 0.000033627 -0.000167508 0.000230358 23 1 -0.000065550 0.000027093 -0.000019530 24 1 0.000024053 0.000008076 -0.000045122 25 6 0.000041115 0.000045886 -0.000051561 26 1 -0.000021814 0.000084840 0.000049740 27 1 -0.000052990 -0.000018342 -0.000067277 28 6 0.000049644 -0.000301419 -0.000207650 29 1 0.000037169 -0.000140749 -0.000084595 30 1 0.000107256 0.000091973 0.000078256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911844 RMS 0.000281036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001911286 RMS 0.000192453 Search for a saddle point. Step number 42 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03734 0.00016 0.00275 0.00356 0.00535 Eigenvalues --- 0.01134 0.01453 0.01725 0.02061 0.02414 Eigenvalues --- 0.02819 0.03022 0.03063 0.03089 0.03163 Eigenvalues --- 0.03181 0.03288 0.03375 0.03428 0.03516 Eigenvalues --- 0.03653 0.04226 0.04305 0.04508 0.04637 Eigenvalues --- 0.05530 0.06052 0.06595 0.06713 0.06849 Eigenvalues --- 0.06871 0.07092 0.07348 0.07365 0.07441 Eigenvalues --- 0.07628 0.07667 0.07983 0.08876 0.09310 Eigenvalues --- 0.09611 0.09639 0.10002 0.11214 0.12974 Eigenvalues --- 0.13739 0.15030 0.16013 0.16540 0.17108 Eigenvalues --- 0.17865 0.23558 0.24273 0.24651 0.24732 Eigenvalues --- 0.25070 0.25285 0.25385 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25643 0.26365 Eigenvalues --- 0.26402 0.27189 0.27466 0.27563 0.30862 Eigenvalues --- 0.31671 0.32201 0.33070 0.34750 0.34833 Eigenvalues --- 0.35345 0.35641 0.41527 0.41961 0.42399 Eigenvalues --- 0.49333 0.51364 0.68258 1.43109 Eigenvectors required to have negative eigenvalues: D5 D11 D7 D9 D10 1 0.34775 -0.26218 0.25800 -0.24389 -0.24294 D6 D16 D18 R2 D2 1 0.20665 0.19205 0.18844 0.16432 -0.16357 RFO step: Lambda0=6.070070025D-07 Lambda=-1.17041788D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05430972 RMS(Int)= 0.00201455 Iteration 2 RMS(Cart)= 0.00259821 RMS(Int)= 0.00028016 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00028014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63163 0.00191 0.00000 0.00559 0.00559 2.63722 R2 2.65205 -0.00004 0.00000 0.00184 0.00183 2.65388 R3 2.82201 0.00007 0.00000 -0.00120 -0.00126 2.82075 R4 2.70739 0.00064 0.00000 0.01091 0.01102 2.71842 R5 2.80055 0.00012 0.00000 0.00170 0.00205 2.80260 R6 2.05220 0.00004 0.00000 0.00216 0.00216 2.05436 R7 2.82706 0.00041 0.00000 0.00475 0.00481 2.83187 R8 2.04144 0.00002 0.00000 0.00076 0.00076 2.04220 R9 2.82698 0.00038 0.00000 0.00728 0.00730 2.83428 R10 2.09393 -0.00001 0.00000 -0.00071 -0.00071 2.09322 R11 2.09692 0.00002 0.00000 0.00128 0.00128 2.09821 R12 2.90626 -0.00003 0.00000 -0.00083 -0.00089 2.90537 R13 2.08734 0.00000 0.00000 -0.00002 -0.00002 2.08731 R14 2.09221 -0.00002 0.00000 -0.00022 -0.00022 2.09199 R15 2.90290 -0.00010 0.00000 -0.00192 -0.00193 2.90098 R16 2.08810 0.00001 0.00000 -0.00003 -0.00003 2.08807 R17 2.09161 0.00003 0.00000 0.00063 0.00063 2.09224 R18 2.90887 -0.00003 0.00000 0.00049 0.00056 2.90942 R19 2.09705 0.00001 0.00000 0.00085 0.00085 2.09790 R20 2.09850 0.00002 0.00000 0.00132 0.00132 2.09981 R21 2.08827 0.00001 0.00000 -0.00122 -0.00122 2.08705 R22 2.08680 0.00002 0.00000 0.00005 0.00005 2.08685 R23 2.95314 -0.00001 0.00000 0.00119 0.00128 2.95442 R24 2.08516 0.00000 0.00000 -0.00101 -0.00101 2.08415 R25 2.09015 -0.00001 0.00000 -0.00077 -0.00077 2.08938 R26 2.93018 -0.00003 0.00000 -0.00096 -0.00123 2.92895 R27 2.08977 0.00000 0.00000 0.00167 0.00167 2.09145 R28 2.08499 -0.00001 0.00000 -0.00229 -0.00229 2.08271 R29 2.95971 0.00003 0.00000 -0.00046 -0.00075 2.95896 R30 2.08691 0.00006 0.00000 -0.00113 -0.00113 2.08578 R31 2.08493 0.00000 0.00000 0.00082 0.00082 2.08575 A1 1.88652 0.00074 0.00000 0.00224 0.00231 1.88883 A2 2.23242 -0.00062 0.00000 -0.01069 -0.01060 2.22182 A3 2.15698 -0.00012 0.00000 0.00629 0.00597 2.16294 A4 1.87096 0.00062 0.00000 -0.00165 -0.00175 1.86922 A5 2.33920 -0.00032 0.00000 -0.00450 -0.00468 2.33452 A6 2.01267 -0.00032 0.00000 -0.00275 -0.00288 2.00979 A7 2.14966 -0.00011 0.00000 0.00028 0.00035 2.15001 A8 2.10598 -0.00001 0.00000 -0.00736 -0.00753 2.09845 A9 2.01029 0.00010 0.00000 0.00853 0.00860 2.01890 A10 2.11492 -0.00007 0.00000 0.00442 0.00464 2.11956 A11 1.94411 0.00014 0.00000 0.00676 0.00586 1.94998 A12 2.04599 -0.00002 0.00000 0.00325 0.00335 2.04934 A13 1.91641 -0.00001 0.00000 0.00954 0.00969 1.92610 A14 1.90936 -0.00002 0.00000 -0.00570 -0.00564 1.90372 A15 1.94183 0.00010 0.00000 -0.00388 -0.00421 1.93762 A16 1.84932 0.00002 0.00000 -0.00095 -0.00098 1.84834 A17 1.92544 -0.00014 0.00000 -0.00152 -0.00145 1.92399 A18 1.91921 0.00004 0.00000 0.00266 0.00276 1.92197 A19 1.92043 -0.00004 0.00000 -0.00091 -0.00084 1.91959 A20 1.91396 -0.00005 0.00000 0.00056 0.00059 1.91455 A21 1.93605 0.00013 0.00000 -0.00223 -0.00239 1.93365 A22 1.85585 0.00003 0.00000 0.00180 0.00178 1.85763 A23 1.92388 -0.00004 0.00000 0.00294 0.00303 1.92691 A24 1.91198 -0.00003 0.00000 -0.00201 -0.00200 1.90999 A25 1.92010 0.00004 0.00000 0.00252 0.00256 1.92266 A26 1.91070 0.00004 0.00000 0.00137 0.00143 1.91213 A27 1.94552 -0.00012 0.00000 -0.00410 -0.00424 1.94129 A28 1.85614 -0.00003 0.00000 -0.00273 -0.00276 1.85338 A29 1.91613 0.00007 0.00000 0.00179 0.00185 1.91799 A30 1.91310 -0.00001 0.00000 0.00124 0.00126 1.91437 A31 1.97075 0.00007 0.00000 0.01154 0.01147 1.98223 A32 1.91515 -0.00004 0.00000 -0.00325 -0.00322 1.91193 A33 1.90132 0.00006 0.00000 -0.00581 -0.00581 1.89551 A34 1.91498 -0.00001 0.00000 -0.00374 -0.00373 1.91125 A35 1.91374 -0.00009 0.00000 -0.00059 -0.00055 1.91319 A36 1.84352 0.00001 0.00000 0.00113 0.00111 1.84463 A37 1.96784 0.00004 0.00000 0.00593 0.00627 1.97412 A38 1.94200 -0.00007 0.00000 -0.00072 -0.00074 1.94126 A39 1.83824 0.00010 0.00000 -0.00979 -0.01036 1.82788 A40 1.86090 0.00001 0.00000 0.00057 0.00048 1.86138 A41 1.91874 -0.00008 0.00000 0.00205 0.00214 1.92088 A42 1.93758 -0.00001 0.00000 0.00213 0.00235 1.93993 A43 1.90594 -0.00013 0.00000 0.00303 0.00341 1.90935 A44 1.88912 0.00001 0.00000 0.00381 0.00411 1.89322 A45 2.00704 0.00020 0.00000 -0.01637 -0.01751 1.98953 A46 1.86180 0.00004 0.00000 0.00193 0.00173 1.86354 A47 1.90017 -0.00003 0.00000 0.00614 0.00664 1.90680 A48 1.89439 -0.00010 0.00000 0.00264 0.00280 1.89719 A49 1.89229 0.00000 0.00000 -0.00294 -0.00264 1.88965 A50 1.89684 0.00001 0.00000 0.01153 0.01226 1.90909 A51 2.01804 -0.00003 0.00000 -0.01694 -0.01880 1.99924 A52 1.86476 0.00000 0.00000 0.00145 0.00118 1.86593 A53 1.88333 0.00005 0.00000 -0.00088 -0.00050 1.88283 A54 1.90277 -0.00002 0.00000 0.00881 0.00947 1.91224 A55 1.84926 -0.00007 0.00000 -0.00354 -0.00521 1.84405 A56 1.98066 0.00007 0.00000 0.00786 0.00848 1.98914 A57 1.93933 0.00002 0.00000 -0.01123 -0.01089 1.92844 A58 1.90538 0.00000 0.00000 0.00297 0.00340 1.90878 A59 1.93338 -0.00001 0.00000 -0.00075 -0.00028 1.93309 A60 1.85682 0.00000 0.00000 0.00475 0.00453 1.86135 D1 0.38861 0.00016 0.00000 0.02322 0.02333 0.41194 D2 3.13202 0.00009 0.00000 -0.00537 -0.00544 3.12658 D3 -2.62599 0.00014 0.00000 0.04135 0.04141 -2.58458 D4 0.11741 0.00007 0.00000 0.01275 0.01265 0.13006 D5 0.73445 -0.00002 0.00000 -0.02607 -0.02599 0.70846 D6 -2.61533 -0.00013 0.00000 -0.01645 -0.01639 -2.63172 D7 -2.52738 -0.00005 0.00000 -0.04473 -0.04480 -2.57217 D8 0.40602 -0.00016 0.00000 -0.03511 -0.03519 0.37083 D9 -1.13513 -0.00003 0.00000 0.03263 0.03262 -1.10251 D10 0.88747 -0.00002 0.00000 0.03363 0.03367 0.92115 D11 3.01143 0.00008 0.00000 0.03059 0.03063 3.04206 D12 2.15148 -0.00010 0.00000 0.05386 0.05386 2.20534 D13 -2.10910 -0.00009 0.00000 0.05486 0.05491 -2.05419 D14 0.01486 0.00001 0.00000 0.05182 0.05187 0.06672 D15 -2.31700 0.00009 0.00000 0.00747 0.00743 -2.30956 D16 1.44906 0.00001 0.00000 -0.01608 -0.01578 1.43328 D17 1.13813 0.00020 0.00000 0.03050 0.03065 1.16878 D18 -1.37900 0.00012 0.00000 0.00695 0.00743 -1.37157 D19 2.13502 -0.00014 0.00000 0.04577 0.04584 2.18087 D20 0.04516 -0.00013 0.00000 0.04147 0.04141 0.08657 D21 -2.05579 -0.00015 0.00000 0.04529 0.04527 -2.01051 D22 -1.42877 -0.00007 0.00000 0.01559 0.01550 -1.41327 D23 2.76455 -0.00006 0.00000 0.01129 0.01107 2.77562 D24 0.66361 -0.00007 0.00000 0.01511 0.01492 0.67853 D25 -0.05001 0.00016 0.00000 -0.00197 -0.00199 -0.05200 D26 -2.19220 0.00015 0.00000 -0.00281 -0.00282 -2.19502 D27 2.08058 0.00012 0.00000 0.00086 0.00082 2.08140 D28 2.89921 0.00003 0.00000 0.00615 0.00616 2.90537 D29 0.75702 0.00002 0.00000 0.00531 0.00533 0.76235 D30 -1.25339 0.00000 0.00000 0.00899 0.00897 -1.24442 D31 0.75614 -0.00001 0.00000 -0.07273 -0.07298 0.68316 D32 -1.33431 0.00000 0.00000 -0.07860 -0.07861 -1.41293 D33 2.85731 -0.00005 0.00000 -0.08208 -0.08243 2.77488 D34 -1.78798 -0.00006 0.00000 -0.09565 -0.09563 -1.88361 D35 2.40475 -0.00005 0.00000 -0.10152 -0.10126 2.30349 D36 0.31319 -0.00011 0.00000 -0.10500 -0.10507 0.20811 D37 -2.87278 -0.00003 0.00000 -0.04020 -0.04016 -2.91293 D38 1.37494 -0.00002 0.00000 -0.04219 -0.04217 1.33277 D39 -0.73926 -0.00002 0.00000 -0.03861 -0.03851 -0.77778 D40 1.27900 0.00000 0.00000 -0.04864 -0.04860 1.23041 D41 -0.75646 0.00001 0.00000 -0.05063 -0.05061 -0.80708 D42 -2.87067 0.00001 0.00000 -0.04704 -0.04695 -2.91762 D43 -0.75457 0.00003 0.00000 -0.04816 -0.04818 -0.80275 D44 -2.79004 0.00005 0.00000 -0.05015 -0.05020 -2.84023 D45 1.37895 0.00004 0.00000 -0.04657 -0.04654 1.33241 D46 -3.06655 0.00001 0.00000 0.00324 0.00319 -3.06335 D47 -1.03283 0.00002 0.00000 0.00219 0.00217 -1.03066 D48 1.08677 -0.00004 0.00000 0.00200 0.00195 1.08872 D49 -0.93504 0.00001 0.00000 0.00259 0.00257 -0.93247 D50 1.09867 0.00003 0.00000 0.00154 0.00155 1.10022 D51 -3.06491 -0.00003 0.00000 0.00135 0.00133 -3.06358 D52 1.10127 0.00001 0.00000 0.00531 0.00532 1.10658 D53 3.13498 0.00003 0.00000 0.00426 0.00429 3.13927 D54 -1.02860 -0.00003 0.00000 0.00407 0.00407 -1.02453 D55 -0.67208 -0.00004 0.00000 0.01749 0.01749 -0.65460 D56 1.47020 -0.00005 0.00000 0.01860 0.01859 1.48879 D57 -2.79568 -0.00009 0.00000 0.01751 0.01750 -2.77818 D58 -2.80424 -0.00006 0.00000 0.01582 0.01582 -2.78842 D59 -0.66195 -0.00007 0.00000 0.01693 0.01693 -0.64503 D60 1.35535 -0.00012 0.00000 0.01583 0.01584 1.37119 D61 1.44612 -0.00007 0.00000 0.01737 0.01735 1.46348 D62 -2.69478 -0.00008 0.00000 0.01848 0.01846 -2.67632 D63 -0.67747 -0.00013 0.00000 0.01738 0.01737 -0.66010 D64 2.53806 -0.00006 0.00000 0.02158 0.02132 2.55938 D65 -1.72467 -0.00008 0.00000 0.02756 0.02748 -1.69718 D66 0.39651 -0.00006 0.00000 0.02283 0.02243 0.41894 D67 -1.62057 0.00002 0.00000 0.02395 0.02381 -1.59675 D68 0.39989 0.00000 0.00000 0.02994 0.02997 0.42986 D69 2.52107 0.00001 0.00000 0.02520 0.02492 2.54599 D70 0.43421 -0.00003 0.00000 0.02723 0.02720 0.46141 D71 2.45467 -0.00005 0.00000 0.03322 0.03336 2.48803 D72 -1.70734 -0.00003 0.00000 0.02848 0.02831 -1.67903 D73 1.21972 -0.00005 0.00000 -0.11069 -0.11072 1.10899 D74 -3.04265 -0.00005 0.00000 -0.10441 -0.10419 3.13635 D75 -0.89697 -0.00008 0.00000 -0.09576 -0.09560 -0.99257 D76 -0.92492 0.00000 0.00000 -0.10784 -0.10792 -1.03284 D77 1.09589 0.00000 0.00000 -0.10156 -0.10138 0.99452 D78 -3.04161 -0.00003 0.00000 -0.09291 -0.09279 -3.13440 D79 -2.94515 0.00003 0.00000 -0.11485 -0.11512 -3.06027 D80 -0.92434 0.00003 0.00000 -0.10857 -0.10858 -1.03291 D81 1.22135 -0.00001 0.00000 -0.09992 -0.09999 1.12136 D82 0.27220 0.00005 0.00000 0.10745 0.10718 0.37938 D83 2.41126 0.00009 0.00000 0.11643 0.11615 2.52741 D84 -1.83285 0.00008 0.00000 0.12356 0.12356 -1.70928 D85 -1.84930 0.00004 0.00000 0.12335 0.12335 -1.72596 D86 0.28976 0.00008 0.00000 0.13233 0.13231 0.42207 D87 2.32884 0.00007 0.00000 0.13946 0.13973 2.46856 D88 2.41474 0.00003 0.00000 0.11749 0.11722 2.53197 D89 -1.72938 0.00006 0.00000 0.12648 0.12619 -1.60319 D90 0.30970 0.00006 0.00000 0.13361 0.13361 0.44330 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.313581 0.001800 NO RMS Displacement 0.054696 0.001200 NO Predicted change in Energy=-7.864550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615015 0.318112 0.518782 2 6 0 0.721459 0.402440 0.911591 3 6 0 -1.146384 -0.879795 1.023685 4 1 0 -0.924206 -1.256462 2.018968 5 6 0 1.173566 -0.939647 1.164084 6 1 0 1.717941 -1.191362 2.063071 7 6 0 -1.336361 1.213692 -0.432888 8 1 0 -1.372453 2.247579 -0.036978 9 1 0 -0.763347 1.271270 -1.382180 10 6 0 -2.759159 0.698228 -0.704391 11 1 0 -3.191848 1.224521 -1.573784 12 1 0 -3.411492 0.931129 0.159173 13 6 0 -2.752705 -0.817851 -0.945411 14 1 0 -3.765816 -1.164394 -1.218268 15 1 0 -2.102673 -1.052861 -1.810307 16 6 0 -2.256287 -1.577878 0.298091 17 1 0 -3.105571 -1.746938 0.992777 18 1 0 -1.904799 -2.589390 0.001437 19 6 0 1.797164 1.397304 0.682217 20 1 0 2.250589 1.768994 1.618162 21 1 0 1.415235 2.281870 0.142606 22 6 0 2.867251 0.637050 -0.167013 23 1 0 3.353260 1.343094 -0.861027 24 1 0 3.655245 0.265341 0.513694 25 6 0 2.299413 -0.560397 -0.970741 26 1 0 1.572641 -0.169741 -1.708358 27 1 0 3.112800 -1.035573 -1.542826 28 6 0 1.569643 -1.639482 -0.101958 29 1 0 0.718909 -2.053087 -0.670675 30 1 0 2.243587 -2.485265 0.118674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 1.404372 2.268376 0.000000 4 H 2.196689 2.585817 1.087120 0.000000 5 C 2.279779 1.438524 2.324965 2.287322 0.000000 6 H 3.178997 2.204333 3.062966 2.643317 1.080686 7 C 1.492675 2.588509 2.557417 3.504729 3.672454 8 H 2.146025 2.947675 3.310072 4.087315 4.252431 9 H 2.131706 2.867212 3.249920 4.240650 3.888862 10 C 2.497598 3.848843 2.842084 3.821590 4.651899 11 H 3.441000 4.708172 3.919044 4.919893 5.588952 12 H 2.885376 4.234021 3.026143 3.798814 5.052960 13 C 2.829134 4.124001 2.541937 3.510461 4.458745 14 H 3.891364 5.208350 3.459591 4.308471 5.488497 15 H 3.085020 4.183581 2.995988 4.011680 4.426461 16 C 2.517392 3.628363 1.498563 2.199810 3.594603 17 H 3.269859 4.390054 2.142733 2.460079 4.357990 18 H 3.222540 4.083707 2.131408 2.609347 3.680996 19 C 2.647635 1.483074 3.737146 4.029297 2.466255 20 H 3.394905 2.169090 4.348438 4.403788 2.950068 21 H 2.849520 2.145908 4.163450 4.638266 3.388214 22 C 3.563455 2.413058 4.452847 4.768547 2.669525 23 H 4.324542 3.309589 5.360986 5.774840 3.750073 24 H 4.270588 2.963818 4.962566 5.055008 2.834384 25 C 3.388856 2.638213 3.994154 4.451357 2.443121 26 H 3.159746 2.813546 3.919354 4.616077 3.000491 27 H 4.469820 3.716255 4.975127 5.388189 3.331245 28 C 2.998370 2.432312 3.036610 3.296106 1.499836 29 H 2.969301 2.921162 2.779710 3.250941 2.193810 30 H 4.023756 3.359231 3.858560 3.893069 2.150991 6 7 8 9 10 6 H 0.000000 7 C 4.619833 0.000000 8 H 5.078096 1.107687 0.000000 9 H 4.908269 1.110323 1.770243 0.000000 10 C 5.592301 1.537456 2.183778 2.184272 0.000000 11 H 6.570330 2.178209 2.592030 2.436496 1.104558 12 H 5.868636 2.176361 2.434995 3.082879 1.107034 13 C 5.401588 2.529008 3.482415 2.917660 1.535131 14 H 6.390579 3.489178 4.331881 3.869644 2.178712 15 H 5.442364 2.760757 3.817175 2.716371 2.172634 16 C 4.365666 3.028772 3.940502 3.629026 2.537422 17 H 4.971968 3.732017 4.474401 4.498446 2.996534 18 H 4.396483 3.869780 4.866327 4.256995 3.469375 19 C 2.935001 3.331089 3.359565 3.291480 4.813676 20 H 3.040619 4.169098 4.011853 4.281775 5.624800 21 H 3.980346 3.007237 2.793676 2.844733 4.544325 22 C 3.104397 4.251301 4.537158 3.880736 5.652346 23 H 4.200962 4.710901 4.881548 4.150086 6.148338 24 H 2.876751 5.168318 5.432333 4.912248 6.543371 25 C 3.152815 4.081118 4.715849 3.592323 5.219600 26 H 3.910052 3.464535 4.160592 2.764009 4.530543 27 H 3.869418 5.107464 5.758833 4.513518 6.179720 28 C 2.215887 4.085948 4.875386 3.943892 4.956444 29 H 3.035458 3.866849 4.824012 3.708729 4.434843 30 H 2.393987 5.177116 5.958170 5.040414 5.986613 11 12 13 14 15 11 H 0.000000 12 H 1.771289 0.000000 13 C 2.181509 2.170953 0.000000 14 H 2.482488 2.532608 1.104960 0.000000 15 H 2.535491 3.086758 1.107166 1.768897 0.000000 16 C 3.497518 2.765667 1.539601 2.179218 2.178206 17 H 3.927372 2.821441 2.178139 2.379916 3.056931 18 H 4.322469 3.832631 2.180325 2.642287 2.383798 19 C 5.478105 5.255568 5.315769 6.412557 5.236861 20 H 6.332858 5.906761 6.188427 7.269610 6.218372 21 H 5.028836 5.012192 5.306956 6.369615 5.225894 22 C 6.247944 6.294084 5.857179 6.953266 5.500578 23 H 6.584870 6.853641 6.477624 7.556213 6.033982 24 H 7.222206 7.106879 6.660639 7.753449 6.347617 25 C 5.805474 6.009642 5.058737 6.100253 4.508408 26 H 4.966128 5.435180 4.439680 5.452398 3.781299 27 H 6.697579 7.023611 5.899869 6.887473 5.222355 28 C 5.748093 5.611411 4.479864 5.471652 4.092490 29 H 5.181924 5.162791 3.695050 4.604605 3.203207 30 H 6.794916 6.607066 5.373592 6.296431 4.966158 16 17 18 19 20 16 C 0.000000 17 H 1.110159 0.000000 18 H 1.111173 1.770405 0.000000 19 C 5.042790 5.832625 5.482858 0.000000 20 H 5.766808 6.437494 6.235107 1.104418 0.000000 21 H 5.329344 6.114881 5.896756 1.104312 1.771475 22 C 5.601149 6.534762 5.762877 1.563414 2.201912 23 H 6.429825 7.396038 6.622346 2.192253 2.746570 24 H 6.195979 7.070178 6.271043 2.182247 2.335354 25 C 4.837314 5.871723 4.768369 2.610961 3.482939 26 H 4.546359 5.627553 4.568445 2.867210 3.909481 27 H 5.701768 6.753033 5.474978 3.549733 4.312870 28 C 3.847281 4.802875 3.603437 3.144642 3.878171 29 H 3.164826 4.181799 2.761014 3.859813 4.710958 30 H 4.593954 5.470162 4.151349 3.948572 4.510791 21 22 23 24 25 21 H 0.000000 22 C 2.215772 0.000000 23 H 2.375819 1.102887 0.000000 24 H 3.036731 1.105650 1.772739 0.000000 25 C 3.178017 1.549935 2.178511 2.173401 0.000000 26 H 3.075913 2.168565 2.485407 3.076370 1.106747 27 H 4.089968 2.179639 2.486108 2.493170 1.102122 28 C 3.932004 2.621187 3.557139 2.890868 1.565814 29 H 4.465215 3.479352 4.302335 3.924272 2.194575 30 H 4.838627 3.196783 4.104573 3.116833 2.212478 26 27 28 29 30 26 H 0.000000 27 H 1.774586 0.000000 28 C 2.177308 2.195937 0.000000 29 H 2.313577 2.743482 1.103746 0.000000 30 H 3.024874 2.370172 1.103734 1.770450 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 -0.495406 0.444147 0.580778 2 6 0 0.872338 0.376592 0.849636 3 6 0 -1.080781 -0.770298 0.974124 4 1 0 -0.806142 -1.295637 1.885399 5 6 0 1.229164 -1.016651 0.879646 6 1 0 1.825900 -1.428602 1.680948 7 6 0 -1.217779 1.512181 -0.171258 8 1 0 -1.131734 2.481504 0.357873 9 1 0 -0.726152 1.658440 -1.156006 10 6 0 -2.697278 1.143382 -0.368340 11 1 0 -3.157312 1.814403 -1.115433 12 1 0 -3.250425 1.301617 0.577448 13 6 0 -2.840234 -0.321459 -0.804727 14 1 0 -3.898856 -0.552855 -1.020855 15 1 0 -2.289665 -0.481427 -1.751881 16 6 0 -2.304418 -1.279542 0.274786 17 1 0 -3.101741 -1.480838 1.020580 18 1 0 -2.066911 -2.263266 -0.184106 19 6 0 2.004646 1.313103 0.648800 20 1 0 2.567146 1.518442 1.576792 21 1 0 1.653877 2.288899 0.268947 22 6 0 2.929005 0.601739 -0.392251 23 1 0 3.411308 1.359667 -1.032006 24 1 0 3.738526 0.083714 0.154365 25 6 0 2.194356 -0.429235 -1.286500 26 1 0 1.442293 0.110919 -1.892737 27 1 0 2.912026 -0.878623 -1.991959 28 6 0 1.453566 -1.562107 -0.499350 29 1 0 0.524868 -1.830718 -1.031915 30 1 0 2.069920 -2.476757 -0.457509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7390604 0.6678493 0.5978137 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 416.8107919332 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012494 -0.003655 0.002608 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) = 0.907101109622E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0021 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 -0.000370785 -0.003256370 0.002228092 2 6 0.003062047 -0.005481841 0.001155906 3 6 -0.000807627 0.003526718 -0.003711604 4 1 -0.000449947 0.000063162 -0.001175522 5 6 -0.000965813 0.003637514 -0.000556537 6 1 -0.000064185 0.000634000 -0.000828433 7 6 -0.000635817 -0.000074358 -0.000021151 8 1 0.000179495 -0.000205128 0.000454471 9 1 -0.000333653 0.000241397 -0.000033230 10 6 -0.000211619 0.000455834 -0.000533612 11 1 -0.000120493 -0.000152181 -0.000027266 12 1 -0.000065622 0.000335156 0.000037307 13 6 0.000843315 -0.000243793 0.000324524 14 1 0.000075552 -0.000064092 0.000127516 15 1 0.000093720 0.000116291 0.000233654 16 6 0.000450922 -0.000958177 0.001563075 17 1 0.000175636 0.000083735 -0.000003815 18 1 -0.000471123 0.000126039 0.000010264 19 6 -0.000451791 -0.000252017 0.000150498 20 1 -0.000180445 -0.000109634 0.000137869 21 1 0.000244369 -0.000041371 -0.000054642 22 6 0.000257158 0.000544899 -0.000507156 23 1 -0.000154207 0.000007283 -0.000093459 24 1 0.000196892 0.000160559 -0.000076385 25 6 -0.000159266 -0.000340831 0.000122345 26 1 0.000325807 -0.000231607 -0.000406251 27 1 0.000170418 -0.000189560 0.000402760 28 6 -0.000581535 0.001699052 0.001037810 29 1 0.000096460 0.000028839 0.000273893 30 1 -0.000147864 -0.000059515 -0.000230919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005481841 RMS 0.001121409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004977802 RMS 0.000640559 Search for a saddle point. Step number 43 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03746 0.00147 0.00276 0.00359 0.00533 Eigenvalues --- 0.01137 0.01457 0.01726 0.02069 0.02413 Eigenvalues --- 0.02821 0.03022 0.03063 0.03089 0.03164 Eigenvalues --- 0.03182 0.03290 0.03375 0.03431 0.03516 Eigenvalues --- 0.03653 0.04227 0.04307 0.04509 0.04640 Eigenvalues --- 0.05537 0.06053 0.06599 0.06713 0.06848 Eigenvalues --- 0.06873 0.07092 0.07347 0.07365 0.07444 Eigenvalues --- 0.07626 0.07680 0.07993 0.08895 0.09324 Eigenvalues --- 0.09612 0.09641 0.10014 0.11193 0.12960 Eigenvalues --- 0.13773 0.15000 0.16014 0.16538 0.17134 Eigenvalues --- 0.17881 0.23566 0.24282 0.24649 0.24729 Eigenvalues --- 0.25072 0.25279 0.25386 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25638 0.26363 Eigenvalues --- 0.26405 0.27190 0.27470 0.27566 0.30853 Eigenvalues --- 0.31666 0.32175 0.33204 0.34750 0.34828 Eigenvalues --- 0.35343 0.35631 0.41527 0.41941 0.42391 Eigenvalues --- 0.49376 0.51351 0.68239 1.42754 Eigenvectors required to have negative eigenvalues: D5 D11 D7 D9 D10 1 0.34983 -0.26575 0.26295 -0.24767 -0.24721 D6 D16 D18 R2 D1 1 0.20807 0.19427 0.18708 0.16478 -0.16323 RFO step: Lambda0=6.810922132D-05 Lambda=-5.84686845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03449103 RMS(Int)= 0.00075142 Iteration 2 RMS(Cart)= 0.00097618 RMS(Int)= 0.00010952 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00010952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 0.00173 0.00000 -0.00339 -0.00339 2.63383 R2 2.65388 -0.00328 0.00000 -0.00206 -0.00206 2.65182 R3 2.82075 0.00052 0.00000 0.00150 0.00146 2.82221 R4 2.71842 -0.00498 0.00000 -0.01093 -0.01091 2.70750 R5 2.80260 0.00018 0.00000 -0.00132 -0.00119 2.80142 R6 2.05436 -0.00119 0.00000 -0.00213 -0.00213 2.05223 R7 2.83187 -0.00116 0.00000 -0.00401 -0.00398 2.82789 R8 2.04220 -0.00087 0.00000 -0.00105 -0.00105 2.04116 R9 2.83428 -0.00127 0.00000 -0.00498 -0.00496 2.82932 R10 2.09322 -0.00003 0.00000 0.00043 0.00043 2.09366 R11 2.09821 -0.00013 0.00000 -0.00108 -0.00108 2.09712 R12 2.90537 -0.00013 0.00000 0.00092 0.00089 2.90626 R13 2.08731 0.00000 0.00000 -0.00015 -0.00015 2.08716 R14 2.09199 0.00014 0.00000 0.00024 0.00024 2.09223 R15 2.90098 0.00014 0.00000 0.00201 0.00201 2.90298 R16 2.08807 -0.00008 0.00000 -0.00019 -0.00019 2.08788 R17 2.09224 -0.00015 0.00000 -0.00056 -0.00056 2.09168 R18 2.90942 -0.00052 0.00000 -0.00043 -0.00039 2.90903 R19 2.09790 -0.00015 0.00000 -0.00075 -0.00075 2.09715 R20 2.09981 -0.00027 0.00000 -0.00149 -0.00149 2.09832 R21 2.08705 0.00001 0.00000 0.00085 0.00085 2.08790 R22 2.08685 -0.00009 0.00000 -0.00026 -0.00026 2.08659 R23 2.95442 -0.00011 0.00000 -0.00059 -0.00055 2.95387 R24 2.08415 0.00000 0.00000 0.00046 0.00046 2.08461 R25 2.08938 0.00004 0.00000 0.00048 0.00048 2.08985 R26 2.92895 -0.00013 0.00000 0.00106 0.00095 2.92990 R27 2.09145 -0.00002 0.00000 -0.00095 -0.00095 2.09049 R28 2.08271 0.00000 0.00000 0.00137 0.00137 2.08408 R29 2.95896 -0.00045 0.00000 0.00005 -0.00004 2.95892 R30 2.08578 -0.00023 0.00000 0.00037 0.00037 2.08615 R31 2.08575 -0.00009 0.00000 -0.00020 -0.00020 2.08555 A1 1.88883 0.00191 0.00000 -0.00154 -0.00150 1.88733 A2 2.22182 -0.00058 0.00000 0.00876 0.00881 2.23062 A3 2.16294 -0.00133 0.00000 -0.00568 -0.00584 2.15710 A4 1.86922 0.00152 0.00000 0.00091 0.00087 1.87009 A5 2.33452 -0.00157 0.00000 0.00138 0.00131 2.33583 A6 2.00979 0.00010 0.00000 0.00377 0.00372 2.01352 A7 2.15001 -0.00072 0.00000 -0.00032 -0.00027 2.14974 A8 2.09845 0.00232 0.00000 0.00845 0.00835 2.10680 A9 2.01890 -0.00156 0.00000 -0.00916 -0.00911 2.00978 A10 2.11956 -0.00033 0.00000 -0.00358 -0.00354 2.11602 A11 1.94998 0.00041 0.00000 -0.00315 -0.00346 1.94652 A12 2.04934 -0.00005 0.00000 -0.00311 -0.00311 2.04623 A13 1.92610 -0.00029 0.00000 -0.00825 -0.00816 1.91794 A14 1.90372 0.00001 0.00000 0.00457 0.00459 1.90831 A15 1.93762 0.00035 0.00000 0.00350 0.00333 1.94095 A16 1.84834 0.00008 0.00000 0.00110 0.00108 1.84943 A17 1.92399 -0.00006 0.00000 0.00205 0.00209 1.92608 A18 1.92197 -0.00011 0.00000 -0.00311 -0.00306 1.91891 A19 1.91959 0.00025 0.00000 0.00129 0.00133 1.92091 A20 1.91455 -0.00008 0.00000 -0.00043 -0.00041 1.91415 A21 1.93365 -0.00027 0.00000 0.00057 0.00048 1.93413 A22 1.85763 -0.00010 0.00000 -0.00160 -0.00162 1.85601 A23 1.92691 0.00017 0.00000 -0.00197 -0.00191 1.92499 A24 1.90999 0.00005 0.00000 0.00207 0.00207 1.91205 A25 1.92266 -0.00008 0.00000 -0.00139 -0.00136 1.92130 A26 1.91213 0.00017 0.00000 -0.00167 -0.00163 1.91050 A27 1.94129 -0.00009 0.00000 0.00306 0.00296 1.94425 A28 1.85338 0.00007 0.00000 0.00262 0.00260 1.85598 A29 1.91799 -0.00002 0.00000 -0.00131 -0.00127 1.91671 A30 1.91437 -0.00005 0.00000 -0.00138 -0.00135 1.91302 A31 1.98223 -0.00099 0.00000 -0.01105 -0.01110 1.97112 A32 1.91193 0.00034 0.00000 0.00204 0.00206 1.91399 A33 1.89551 0.00042 0.00000 0.00616 0.00616 1.90167 A34 1.91125 0.00033 0.00000 0.00342 0.00342 1.91467 A35 1.91319 0.00014 0.00000 0.00060 0.00064 1.91382 A36 1.84463 -0.00019 0.00000 -0.00040 -0.00042 1.84421 A37 1.97412 -0.00030 0.00000 -0.00534 -0.00519 1.96893 A38 1.94126 0.00013 0.00000 0.00108 0.00106 1.94232 A39 1.82788 0.00026 0.00000 0.00750 0.00729 1.83516 A40 1.86138 0.00006 0.00000 0.00008 0.00005 1.86143 A41 1.92088 -0.00001 0.00000 -0.00126 -0.00122 1.91966 A42 1.93993 -0.00015 0.00000 -0.00218 -0.00211 1.93783 A43 1.90935 0.00060 0.00000 -0.00153 -0.00139 1.90796 A44 1.89322 -0.00026 0.00000 -0.00317 -0.00302 1.89021 A45 1.98953 -0.00057 0.00000 0.01064 0.01016 1.99969 A46 1.86354 -0.00011 0.00000 -0.00090 -0.00098 1.86255 A47 1.90680 0.00005 0.00000 -0.00442 -0.00421 1.90260 A48 1.89719 0.00031 0.00000 -0.00129 -0.00122 1.89596 A49 1.88965 0.00050 0.00000 0.00109 0.00119 1.89084 A50 1.90909 -0.00003 0.00000 -0.00739 -0.00709 1.90200 A51 1.99924 -0.00063 0.00000 0.01288 0.01216 2.01140 A52 1.86593 -0.00012 0.00000 -0.00093 -0.00104 1.86490 A53 1.88283 -0.00009 0.00000 0.00001 0.00018 1.88301 A54 1.91224 0.00041 0.00000 -0.00626 -0.00603 1.90620 A55 1.84405 0.00052 0.00000 0.00622 0.00563 1.84968 A56 1.98914 -0.00040 0.00000 -0.00546 -0.00522 1.98392 A57 1.92844 0.00010 0.00000 0.00546 0.00556 1.93400 A58 1.90878 0.00017 0.00000 -0.00194 -0.00179 1.90699 A59 1.93309 -0.00038 0.00000 -0.00130 -0.00114 1.93196 A60 1.86135 -0.00001 0.00000 -0.00303 -0.00311 1.85824 D1 0.41194 -0.00067 0.00000 -0.01758 -0.01753 0.39441 D2 3.12658 -0.00027 0.00000 0.00102 0.00098 3.12756 D3 -2.58458 -0.00067 0.00000 -0.02840 -0.02837 -2.61295 D4 0.13006 -0.00027 0.00000 -0.00981 -0.00986 0.12020 D5 0.70846 -0.00011 0.00000 0.01960 0.01964 0.72810 D6 -2.63172 0.00002 0.00000 0.01223 0.01226 -2.61946 D7 -2.57217 -0.00004 0.00000 0.03144 0.03140 -2.54078 D8 0.37083 0.00008 0.00000 0.02407 0.02402 0.39485 D9 -1.10251 0.00033 0.00000 -0.02497 -0.02498 -1.12749 D10 0.92115 0.00028 0.00000 -0.02566 -0.02564 0.89551 D11 3.04206 0.00037 0.00000 -0.02427 -0.02425 3.01780 D12 2.20534 0.00008 0.00000 -0.03797 -0.03796 2.16739 D13 -2.05419 0.00002 0.00000 -0.03865 -0.03862 -2.09280 D14 0.06672 0.00012 0.00000 -0.03727 -0.03723 0.02949 D15 -2.30956 -0.00025 0.00000 -0.00493 -0.00493 -2.31449 D16 1.43328 -0.00030 0.00000 0.01219 0.01232 1.44560 D17 1.16878 -0.00001 0.00000 -0.01908 -0.01903 1.14975 D18 -1.37157 -0.00006 0.00000 -0.00196 -0.00178 -1.37335 D19 2.18087 -0.00043 0.00000 -0.02702 -0.02699 2.15388 D20 0.08657 -0.00040 0.00000 -0.02419 -0.02421 0.06236 D21 -2.01051 -0.00044 0.00000 -0.02666 -0.02666 -2.03718 D22 -1.41327 0.00020 0.00000 -0.00787 -0.00791 -1.42118 D23 2.77562 0.00023 0.00000 -0.00504 -0.00513 2.77049 D24 0.67853 0.00019 0.00000 -0.00752 -0.00758 0.67095 D25 -0.05200 -0.00005 0.00000 0.00510 0.00508 -0.04691 D26 -2.19502 -0.00003 0.00000 0.00691 0.00690 -2.18811 D27 2.08140 -0.00023 0.00000 0.00291 0.00288 2.08428 D28 2.90537 0.00012 0.00000 -0.00094 -0.00095 2.90442 D29 0.76235 0.00013 0.00000 0.00087 0.00087 0.76322 D30 -1.24442 -0.00006 0.00000 -0.00313 -0.00315 -1.24757 D31 0.68316 0.00029 0.00000 0.04123 0.04113 0.72428 D32 -1.41293 -0.00003 0.00000 0.04260 0.04258 -1.37034 D33 2.77488 0.00020 0.00000 0.04630 0.04616 2.82104 D34 -1.88361 0.00036 0.00000 0.05777 0.05777 -1.82584 D35 2.30349 0.00004 0.00000 0.05914 0.05923 2.36272 D36 0.20811 0.00026 0.00000 0.06284 0.06281 0.27092 D37 -2.91293 0.00004 0.00000 0.02865 0.02869 -2.88424 D38 1.33277 0.00007 0.00000 0.03010 0.03012 1.36289 D39 -0.77778 0.00024 0.00000 0.02743 0.02750 -0.75028 D40 1.23041 0.00022 0.00000 0.03532 0.03534 1.26575 D41 -0.80708 0.00025 0.00000 0.03677 0.03677 -0.77030 D42 -2.91762 0.00042 0.00000 0.03409 0.03415 -2.88347 D43 -0.80275 0.00022 0.00000 0.03462 0.03461 -0.76814 D44 -2.84023 0.00025 0.00000 0.03606 0.03604 -2.80419 D45 1.33241 0.00041 0.00000 0.03339 0.03341 1.36582 D46 -3.06335 -0.00027 0.00000 0.00170 0.00167 -3.06168 D47 -1.03066 -0.00013 0.00000 0.00309 0.00308 -1.02758 D48 1.08872 -0.00013 0.00000 0.00224 0.00222 1.09094 D49 -0.93247 -0.00003 0.00000 0.00238 0.00237 -0.93010 D50 1.10022 0.00011 0.00000 0.00377 0.00378 1.10400 D51 -3.06358 0.00011 0.00000 0.00292 0.00292 -3.06067 D52 1.10658 -0.00003 0.00000 0.00051 0.00051 1.10710 D53 3.13927 0.00011 0.00000 0.00190 0.00192 3.14120 D54 -1.02453 0.00011 0.00000 0.00105 0.00106 -1.02347 D55 -0.65460 -0.00028 0.00000 -0.01763 -0.01763 -0.67222 D56 1.48879 -0.00029 0.00000 -0.02019 -0.02020 1.46859 D57 -2.77818 -0.00025 0.00000 -0.01840 -0.01841 -2.79658 D58 -2.78842 -0.00011 0.00000 -0.01703 -0.01702 -2.80544 D59 -0.64503 -0.00012 0.00000 -0.01959 -0.01959 -0.66462 D60 1.37119 -0.00008 0.00000 -0.01780 -0.01780 1.35339 D61 1.46348 -0.00015 0.00000 -0.01865 -0.01865 1.44483 D62 -2.67632 -0.00016 0.00000 -0.02121 -0.02122 -2.69754 D63 -0.66010 -0.00012 0.00000 -0.01942 -0.01943 -0.67953 D64 2.55938 0.00016 0.00000 -0.01514 -0.01526 2.54412 D65 -1.69718 0.00022 0.00000 -0.01881 -0.01886 -1.71604 D66 0.41894 0.00004 0.00000 -0.01571 -0.01589 0.40305 D67 -1.59675 -0.00005 0.00000 -0.01773 -0.01779 -1.61454 D68 0.42986 0.00001 0.00000 -0.02140 -0.02138 0.40848 D69 2.54599 -0.00016 0.00000 -0.01830 -0.01842 2.52758 D70 0.46141 -0.00007 0.00000 -0.01978 -0.01980 0.44161 D71 2.48803 -0.00001 0.00000 -0.02345 -0.02339 2.46463 D72 -1.67903 -0.00019 0.00000 -0.02035 -0.02042 -1.69945 D73 1.10899 0.00062 0.00000 0.06998 0.06994 1.17893 D74 3.13635 0.00073 0.00000 0.06548 0.06554 -3.08130 D75 -0.99257 0.00079 0.00000 0.06079 0.06080 -0.93176 D76 -1.03284 0.00020 0.00000 0.06784 0.06781 -0.96503 D77 0.99452 0.00031 0.00000 0.06335 0.06341 1.05793 D78 -3.13440 0.00037 0.00000 0.05865 0.05867 -3.07573 D79 -3.06027 0.00013 0.00000 0.07206 0.07195 -2.98832 D80 -1.03291 0.00024 0.00000 0.06756 0.06755 -0.96536 D81 1.12136 0.00030 0.00000 0.06287 0.06282 1.18417 D82 0.37938 0.00026 0.00000 -0.06365 -0.06378 0.31560 D83 2.52741 0.00018 0.00000 -0.06756 -0.06767 2.45974 D84 -1.70928 0.00004 0.00000 -0.07320 -0.07321 -1.78249 D85 -1.72596 0.00010 0.00000 -0.07337 -0.07339 -1.79935 D86 0.42207 0.00002 0.00000 -0.07727 -0.07728 0.34479 D87 2.46856 -0.00012 0.00000 -0.08291 -0.08282 2.38574 D88 2.53197 0.00008 0.00000 -0.06893 -0.06906 2.46290 D89 -1.60319 0.00000 0.00000 -0.07284 -0.07295 -1.67614 D90 0.44330 -0.00014 0.00000 -0.07848 -0.07849 0.36481 Item Value Threshold Converged? Maximum Force 0.004978 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.184678 0.001800 NO RMS Displacement 0.034399 0.001200 NO Predicted change in Energy=-2.967577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619654 0.325080 0.516290 2 6 0 0.719760 0.402082 0.893934 3 6 0 -1.146412 -0.875249 1.017224 4 1 0 -0.926800 -1.251055 2.012174 5 6 0 1.163538 -0.935584 1.151778 6 1 0 1.719085 -1.178985 2.045540 7 6 0 -1.363809 1.231958 -0.407935 8 1 0 -1.417550 2.250201 0.025388 9 1 0 -0.798219 1.333718 -1.357301 10 6 0 -2.777044 0.697005 -0.693971 11 1 0 -3.210704 1.219331 -1.565170 12 1 0 -3.440375 0.918984 0.164236 13 6 0 -2.747189 -0.818721 -0.942108 14 1 0 -3.753067 -1.176454 -1.226627 15 1 0 -2.084021 -1.038923 -1.800526 16 6 0 -2.254073 -1.581661 0.300667 17 1 0 -3.101614 -1.750105 0.996995 18 1 0 -1.904444 -2.592877 0.003755 19 6 0 1.796161 1.394873 0.662912 20 1 0 2.239323 1.772517 1.601917 21 1 0 1.418173 2.275699 0.114757 22 6 0 2.878704 0.636806 -0.171823 23 1 0 3.354674 1.339726 -0.876275 24 1 0 3.671289 0.292607 0.518362 25 6 0 2.344532 -0.585716 -0.961731 26 1 0 1.670368 -0.218029 -1.758023 27 1 0 3.189764 -1.085379 -1.463920 28 6 0 1.555631 -1.637422 -0.111287 29 1 0 0.696692 -2.008871 -0.696897 30 1 0 2.187867 -2.515056 0.107875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393762 0.000000 3 C 1.403282 2.264812 0.000000 4 H 2.194586 2.587370 1.085995 0.000000 5 C 2.274398 1.432749 2.314652 2.282393 0.000000 6 H 3.173407 2.196501 3.059536 2.647077 1.080133 7 C 1.493449 2.593225 2.553168 3.494748 3.676741 8 H 2.140962 2.956013 3.290243 4.055484 4.252058 9 H 2.135318 2.870586 3.261771 4.248641 3.910715 10 C 2.501478 3.851760 2.838861 3.813340 4.647614 11 H 3.441759 4.707827 3.913736 4.910847 5.582066 12 H 2.903986 4.255158 3.034655 3.800264 5.060699 13 C 2.821633 4.108667 2.530744 3.496929 4.437544 14 H 3.887241 5.195646 3.452570 4.299207 5.466976 15 H 3.061456 4.147023 2.974158 3.990093 4.390150 16 C 2.520611 3.623656 1.496457 2.190938 3.580764 17 H 3.270718 4.386961 2.142101 2.451419 4.344988 18 H 3.229218 4.080275 2.133536 2.605767 3.671116 19 C 2.646152 1.482446 3.733327 4.029387 2.463784 20 H 3.383402 2.165273 4.337711 4.397117 2.948517 21 H 2.849365 2.146005 4.161733 4.640806 3.384167 22 C 3.578991 2.419085 4.461133 4.776581 2.676962 23 H 4.331746 3.309923 5.362018 5.778089 3.753813 24 H 4.291066 2.977342 4.982269 5.075115 2.863300 25 C 3.435185 2.656901 4.023281 4.470840 2.446237 26 H 3.272868 2.884626 4.008514 4.693273 3.039523 27 H 4.519103 3.724639 5.000266 5.390435 3.312085 28 C 2.996186 2.422545 3.025803 3.289504 1.497213 29 H 2.941414 2.888593 2.760497 3.247935 2.188033 30 H 4.014393 3.359006 3.825350 3.863316 2.152607 6 7 8 9 10 6 H 0.000000 7 C 4.619136 0.000000 8 H 5.067426 1.107915 0.000000 9 H 4.922379 1.109749 1.770689 0.000000 10 C 5.589224 1.537928 2.185891 2.182008 0.000000 11 H 6.564447 2.179535 2.609209 2.424125 1.104479 12 H 5.878844 2.176570 2.425539 3.077023 1.107160 13 C 5.385483 2.530685 3.481705 2.933234 1.536193 14 H 6.375855 3.489880 4.331761 3.879326 2.178576 15 H 5.410680 2.759514 3.820535 2.734806 2.172140 16 C 4.358063 3.034986 3.931758 3.656201 2.540694 17 H 4.966363 3.726459 4.447757 4.512018 2.992167 18 H 4.392942 3.884732 4.867540 4.300507 3.474418 19 C 2.922729 3.340459 3.386143 3.288739 4.821033 20 H 3.029655 4.161042 4.010779 4.263353 5.620655 21 H 3.969043 3.016956 2.837245 2.822530 4.554795 22 C 3.091684 4.290556 4.593444 3.925659 5.680118 23 H 4.189995 4.742893 4.941263 4.180662 6.168005 24 H 2.882526 5.205058 5.474622 4.957673 6.573757 25 C 3.128391 4.166825 4.813532 3.703726 5.286550 26 H 3.923378 3.623732 4.336813 2.943198 4.663579 27 H 3.806306 5.217297 5.879751 4.665555 6.274752 28 C 2.211059 4.104203 4.896131 3.990092 4.955920 29 H 3.042196 3.851252 4.809512 3.720725 4.403250 30 H 2.399873 5.188505 5.976078 5.086896 5.967465 11 12 13 14 15 11 H 0.000000 12 H 1.770255 0.000000 13 C 2.180988 2.173505 0.000000 14 H 2.479629 2.534391 1.104860 0.000000 15 H 2.534664 3.087618 1.106870 1.770308 0.000000 16 C 3.498864 2.771128 1.539393 2.178027 2.176809 17 H 3.923538 2.816432 2.180187 2.387040 3.060621 18 H 4.324439 3.836406 2.180025 2.633914 2.387981 19 C 5.483053 5.281710 5.302652 6.401251 5.200741 20 H 6.327658 5.920677 6.168621 7.252988 6.178359 21 H 5.036325 5.044661 5.295530 6.360692 5.188487 22 C 6.273885 6.334297 5.861959 6.955639 5.485379 23 H 6.602519 6.887117 6.472709 7.548106 6.007630 24 H 7.249949 7.147973 6.675694 7.766865 6.346165 25 C 5.872222 6.082522 5.097088 6.131873 4.530018 26 H 5.091961 5.577416 4.532258 5.533048 3.843321 27 H 6.803524 7.115273 5.965803 6.947483 5.284721 28 C 5.743934 5.618826 4.458116 5.444149 4.056945 29 H 5.142269 5.140935 3.651972 4.557838 3.145022 30 H 6.774164 6.593400 5.323044 6.234377 4.906118 16 17 18 19 20 16 C 0.000000 17 H 1.109762 0.000000 18 H 1.110385 1.769182 0.000000 19 C 5.039383 5.830155 5.480066 0.000000 20 H 5.756246 6.426539 6.227487 1.104870 0.000000 21 H 5.329088 6.116691 5.895349 1.104175 1.771757 22 C 5.611617 6.544286 5.774096 1.563121 2.201091 23 H 6.432553 7.398639 6.625568 2.191141 2.751863 24 H 6.218536 7.090415 6.299178 2.179906 2.326962 25 C 4.871625 5.903636 4.797360 2.619716 3.484914 26 H 4.636695 5.719196 4.639294 2.911735 3.946540 27 H 5.744165 6.788181 5.511586 3.552068 4.297704 28 C 3.832318 4.788624 3.591414 3.138798 3.876879 29 H 3.143988 4.166936 2.756427 3.826668 4.686486 30 H 4.543042 5.417961 4.094375 3.968507 4.540715 21 22 23 24 25 21 H 0.000000 22 C 2.213876 0.000000 23 H 2.368169 1.103131 0.000000 24 H 3.028545 1.105902 1.772489 0.000000 25 C 3.194474 1.550437 2.176010 2.173111 0.000000 26 H 3.128831 2.169527 2.457838 3.073493 1.106242 27 H 4.114316 2.175360 2.500731 2.461737 1.102848 28 C 3.922054 2.631786 3.561626 2.932146 1.565793 29 H 4.420051 3.469363 4.279036 3.952453 2.193373 30 H 4.852196 3.238784 4.146003 3.201876 2.211550 26 27 28 29 30 26 H 0.000000 27 H 1.774079 0.000000 28 C 2.177058 2.191976 0.000000 29 H 2.298075 2.767051 1.103943 0.000000 30 H 3.004283 2.349109 1.103628 1.768470 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 -0.503813 0.459057 0.570433 2 6 0 0.863624 0.394979 0.832314 3 6 0 -1.083385 -0.753086 0.975410 4 1 0 -0.814929 -1.261518 1.896721 5 6 0 1.217448 -0.992038 0.893654 6 1 0 1.822121 -1.380772 1.699845 7 6 0 -1.244792 1.521690 -0.172636 8 1 0 -1.180914 2.480987 0.377949 9 1 0 -0.751614 1.697892 -1.151039 10 6 0 -2.715095 1.126432 -0.389899 11 1 0 -3.174347 1.779991 -1.152671 12 1 0 -3.286636 1.288726 0.544341 13 6 0 -2.827839 -0.346228 -0.812329 14 1 0 -3.879036 -0.594929 -1.044383 15 1 0 -2.256335 -0.506725 -1.746559 16 6 0 -2.298833 -1.287347 0.285022 17 1 0 -3.097992 -1.478954 1.030812 18 1 0 -2.057144 -2.277121 -0.156441 19 6 0 1.994355 1.330098 0.621019 20 1 0 2.541156 1.558681 1.553487 21 1 0 1.645508 2.295433 0.214035 22 6 0 2.941004 0.604622 -0.389371 23 1 0 3.413497 1.352592 -1.048300 24 1 0 3.756535 0.124107 0.182499 25 6 0 2.247698 -0.472158 -1.263285 26 1 0 1.543111 0.036153 -1.948083 27 1 0 3.006385 -0.965456 -1.893621 28 6 0 1.448011 -1.561127 -0.471859 29 1 0 0.517290 -1.797190 -1.016581 30 1 0 2.023042 -2.501261 -0.412860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7414077 0.6652927 0.5941859 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 416.5332079869 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008206 0.002395 -0.001616 Ang= 1.00 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) = 0.904262731527E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0021 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 -0.001584420 -0.000872105 0.000301443 2 6 0.001007780 0.000128531 0.000030382 3 6 0.000052883 0.000525282 -0.000582512 4 1 0.000145332 0.000032938 -0.000007726 5 6 0.000747440 -0.000036853 -0.000024861 6 1 -0.000034755 0.000027938 0.000030041 7 6 0.000089031 -0.000054008 -0.000123595 8 1 -0.000130259 -0.000053207 0.000088606 9 1 0.000034597 0.000156702 0.000024979 10 6 0.000009852 -0.000056494 0.000084278 11 1 0.000035029 -0.000050312 -0.000040984 12 1 0.000019983 0.000041185 -0.000024614 13 6 -0.000145736 -0.000017857 0.000058835 14 1 0.000037356 -0.000051837 -0.000083665 15 1 0.000080299 0.000047342 0.000024776 16 6 -0.000128202 0.000229559 0.000005619 17 1 -0.000024533 0.000117941 0.000009973 18 1 -0.000188011 -0.000080612 0.000042136 19 6 0.000039444 0.000049117 0.000156542 20 1 -0.000019261 0.000067394 0.000000007 21 1 0.000043690 0.000002494 -0.000058087 22 6 -0.000061981 -0.000168572 0.000145633 23 1 -0.000124649 0.000058679 -0.000032613 24 1 0.000087396 0.000020936 -0.000099572 25 6 -0.000134222 0.000138648 0.000001239 26 1 0.000102492 -0.000017059 -0.000094409 27 1 0.000054303 -0.000050850 0.000139817 28 6 0.000010245 -0.000043068 0.000101138 29 1 0.000000982 -0.000076655 -0.000027212 30 1 -0.000022106 -0.000015198 -0.000045594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584420 RMS 0.000260427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695629 RMS 0.000209375 Search for a saddle point. Step number 44 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03648 0.00132 0.00271 0.00364 0.00478 Eigenvalues --- 0.01139 0.01455 0.01726 0.02062 0.02414 Eigenvalues --- 0.02816 0.03021 0.03063 0.03088 0.03164 Eigenvalues --- 0.03181 0.03288 0.03376 0.03431 0.03513 Eigenvalues --- 0.03653 0.04227 0.04302 0.04508 0.04640 Eigenvalues --- 0.05536 0.06054 0.06597 0.06714 0.06849 Eigenvalues --- 0.06872 0.07093 0.07348 0.07366 0.07449 Eigenvalues --- 0.07627 0.07685 0.07986 0.08882 0.09315 Eigenvalues --- 0.09613 0.09640 0.10011 0.11217 0.12974 Eigenvalues --- 0.13782 0.15025 0.16021 0.16541 0.17120 Eigenvalues --- 0.17872 0.23559 0.24278 0.24651 0.24732 Eigenvalues --- 0.25071 0.25283 0.25385 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25641 0.26365 Eigenvalues --- 0.26403 0.27193 0.27468 0.27564 0.30864 Eigenvalues --- 0.31671 0.32192 0.33137 0.34752 0.34831 Eigenvalues --- 0.35345 0.35639 0.41525 0.41957 0.42399 Eigenvalues --- 0.49364 0.51360 0.68232 1.42934 Eigenvectors required to have negative eigenvalues: D5 D11 D7 D9 D10 1 0.35064 -0.26377 0.26120 -0.24707 -0.24612 D6 D16 D18 D1 D2 1 0.20787 0.19344 0.18776 -0.16353 -0.16335 RFO step: Lambda0=6.681364998D-06 Lambda=-5.90418189D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01474574 RMS(Int)= 0.00011997 Iteration 2 RMS(Cart)= 0.00015362 RMS(Int)= 0.00002309 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63383 0.00170 0.00000 -0.00059 -0.00059 2.63324 R2 2.65182 -0.00062 0.00000 0.00105 0.00107 2.65288 R3 2.82221 0.00010 0.00000 -0.00054 -0.00054 2.82167 R4 2.70750 0.00035 0.00000 0.00294 0.00295 2.71046 R5 2.80142 0.00007 0.00000 -0.00109 -0.00106 2.80036 R6 2.05223 0.00001 0.00000 0.00014 0.00014 2.05237 R7 2.82789 0.00022 0.00000 -0.00007 -0.00006 2.82783 R8 2.04116 0.00000 0.00000 0.00021 0.00021 2.04137 R9 2.82932 0.00004 0.00000 -0.00173 -0.00173 2.82759 R10 2.09366 -0.00001 0.00000 0.00043 0.00043 2.09408 R11 2.09712 0.00001 0.00000 -0.00014 -0.00014 2.09698 R12 2.90626 -0.00011 0.00000 -0.00012 -0.00014 2.90613 R13 2.08716 -0.00001 0.00000 0.00024 0.00024 2.08740 R14 2.09223 -0.00002 0.00000 -0.00015 -0.00015 2.09208 R15 2.90298 -0.00021 0.00000 -0.00067 -0.00066 2.90232 R16 2.08788 0.00000 0.00000 0.00004 0.00004 2.08792 R17 2.09168 0.00002 0.00000 0.00025 0.00025 2.09193 R18 2.90903 -0.00013 0.00000 -0.00051 -0.00051 2.90852 R19 2.09715 0.00001 0.00000 0.00032 0.00032 2.09746 R20 2.09832 0.00000 0.00000 0.00024 0.00024 2.09856 R21 2.08790 0.00002 0.00000 0.00003 0.00003 2.08793 R22 2.08659 0.00002 0.00000 0.00026 0.00026 2.08685 R23 2.95387 -0.00006 0.00000 -0.00007 -0.00007 2.95380 R24 2.08461 0.00000 0.00000 0.00045 0.00045 2.08507 R25 2.08985 -0.00001 0.00000 0.00005 0.00005 2.08991 R26 2.92990 -0.00011 0.00000 0.00037 0.00035 2.93025 R27 2.09049 0.00000 0.00000 -0.00040 -0.00040 2.09010 R28 2.08408 0.00000 0.00000 0.00055 0.00055 2.08464 R29 2.95892 -0.00002 0.00000 0.00096 0.00094 2.95986 R30 2.08615 0.00004 0.00000 0.00070 0.00070 2.08685 R31 2.08555 -0.00001 0.00000 -0.00054 -0.00054 2.08501 A1 1.88733 0.00105 0.00000 -0.00091 -0.00088 1.88644 A2 2.23062 -0.00082 0.00000 -0.00142 -0.00140 2.22923 A3 2.15710 -0.00021 0.00000 0.00289 0.00283 2.15993 A4 1.87009 0.00101 0.00000 0.00107 0.00105 1.87114 A5 2.33583 -0.00063 0.00000 0.00352 0.00351 2.33934 A6 2.01352 -0.00038 0.00000 -0.00183 -0.00185 2.01167 A7 2.14974 -0.00020 0.00000 -0.00012 -0.00009 2.14964 A8 2.10680 0.00015 0.00000 -0.00392 -0.00396 2.10284 A9 2.00978 0.00004 0.00000 0.00376 0.00378 2.01356 A10 2.11602 -0.00012 0.00000 -0.00068 -0.00065 2.11537 A11 1.94652 0.00022 0.00000 -0.00141 -0.00147 1.94505 A12 2.04623 -0.00003 0.00000 0.00137 0.00140 2.04763 A13 1.91794 -0.00002 0.00000 -0.00092 -0.00090 1.91705 A14 1.90831 -0.00004 0.00000 0.00011 0.00014 1.90845 A15 1.94095 0.00014 0.00000 0.00195 0.00185 1.94280 A16 1.84943 0.00002 0.00000 -0.00030 -0.00031 1.84911 A17 1.92608 -0.00017 0.00000 -0.00253 -0.00249 1.92359 A18 1.91891 0.00006 0.00000 0.00161 0.00162 1.92053 A19 1.92091 0.00001 0.00000 -0.00111 -0.00108 1.91984 A20 1.91415 -0.00007 0.00000 -0.00055 -0.00055 1.91360 A21 1.93413 0.00009 0.00000 0.00307 0.00302 1.93714 A22 1.85601 0.00003 0.00000 0.00020 0.00019 1.85620 A23 1.92499 -0.00003 0.00000 -0.00107 -0.00106 1.92393 A24 1.91205 -0.00002 0.00000 -0.00067 -0.00065 1.91140 A25 1.92130 0.00002 0.00000 -0.00008 -0.00008 1.92122 A26 1.91050 0.00009 0.00000 0.00050 0.00052 1.91102 A27 1.94425 -0.00019 0.00000 -0.00080 -0.00083 1.94341 A28 1.85598 -0.00003 0.00000 -0.00019 -0.00020 1.85579 A29 1.91671 0.00012 0.00000 0.00076 0.00079 1.91750 A30 1.91302 -0.00001 0.00000 -0.00015 -0.00016 1.91286 A31 1.97112 0.00006 0.00000 0.00080 0.00075 1.97187 A32 1.91399 0.00001 0.00000 0.00034 0.00037 1.91435 A33 1.90167 0.00003 0.00000 -0.00078 -0.00077 1.90090 A34 1.91467 -0.00001 0.00000 -0.00052 -0.00051 1.91416 A35 1.91382 -0.00008 0.00000 0.00057 0.00059 1.91441 A36 1.84421 -0.00001 0.00000 -0.00050 -0.00050 1.84371 A37 1.96893 0.00007 0.00000 0.00043 0.00045 1.96937 A38 1.94232 -0.00008 0.00000 -0.00022 -0.00021 1.94210 A39 1.83516 0.00008 0.00000 0.00060 0.00056 1.83573 A40 1.86143 0.00000 0.00000 -0.00033 -0.00033 1.86109 A41 1.91966 -0.00009 0.00000 -0.00020 -0.00020 1.91946 A42 1.93783 0.00001 0.00000 -0.00028 -0.00026 1.93756 A43 1.90796 -0.00012 0.00000 -0.00223 -0.00220 1.90576 A44 1.89021 0.00000 0.00000 -0.00037 -0.00037 1.88984 A45 1.99969 0.00020 0.00000 0.00576 0.00570 2.00539 A46 1.86255 0.00003 0.00000 -0.00028 -0.00029 1.86226 A47 1.90260 0.00000 0.00000 -0.00193 -0.00191 1.90069 A48 1.89596 -0.00013 0.00000 -0.00130 -0.00129 1.89468 A49 1.89084 0.00007 0.00000 0.00052 0.00055 1.89140 A50 1.90200 -0.00002 0.00000 -0.00356 -0.00353 1.89848 A51 2.01140 -0.00010 0.00000 0.00496 0.00485 2.01625 A52 1.86490 -0.00001 0.00000 0.00023 0.00021 1.86511 A53 1.88301 0.00007 0.00000 -0.00007 -0.00006 1.88295 A54 1.90620 0.00000 0.00000 -0.00230 -0.00225 1.90396 A55 1.84968 -0.00007 0.00000 -0.00181 -0.00193 1.84776 A56 1.98392 0.00003 0.00000 -0.00162 -0.00160 1.98233 A57 1.93400 0.00004 0.00000 0.00363 0.00367 1.93767 A58 1.90699 0.00005 0.00000 -0.00106 -0.00104 1.90595 A59 1.93196 -0.00002 0.00000 0.00181 0.00185 1.93381 A60 1.85824 -0.00004 0.00000 -0.00086 -0.00087 1.85736 D1 0.39441 0.00003 0.00000 -0.00243 -0.00244 0.39197 D2 3.12756 0.00004 0.00000 0.00541 0.00540 3.13296 D3 -2.61295 -0.00008 0.00000 -0.00723 -0.00722 -2.62017 D4 0.12020 -0.00007 0.00000 0.00061 0.00062 0.12082 D5 0.72810 -0.00008 0.00000 0.00177 0.00176 0.72986 D6 -2.61946 -0.00017 0.00000 0.00056 0.00054 -2.61892 D7 -2.54078 -0.00003 0.00000 0.00593 0.00593 -2.53485 D8 0.39485 -0.00013 0.00000 0.00472 0.00471 0.39956 D9 -1.12749 0.00004 0.00000 -0.02061 -0.02062 -1.14811 D10 0.89551 0.00003 0.00000 -0.02143 -0.02143 0.87408 D11 3.01780 0.00017 0.00000 -0.01808 -0.01809 2.99971 D12 2.16739 -0.00016 0.00000 -0.02575 -0.02577 2.14162 D13 -2.09280 -0.00017 0.00000 -0.02658 -0.02658 -2.11938 D14 0.02949 -0.00003 0.00000 -0.02323 -0.02324 0.00625 D15 -2.31449 -0.00003 0.00000 -0.00071 -0.00073 -2.31522 D16 1.44560 -0.00013 0.00000 -0.00006 -0.00006 1.44553 D17 1.14975 0.00010 0.00000 -0.00819 -0.00818 1.14157 D18 -1.37335 0.00000 0.00000 -0.00754 -0.00752 -1.38086 D19 2.15388 -0.00023 0.00000 -0.01058 -0.01058 2.14330 D20 0.06236 -0.00023 0.00000 -0.01030 -0.01031 0.05206 D21 -2.03718 -0.00025 0.00000 -0.01021 -0.01022 -2.04740 D22 -1.42118 0.00002 0.00000 -0.00165 -0.00166 -1.42283 D23 2.77049 0.00002 0.00000 -0.00137 -0.00138 2.76911 D24 0.67095 0.00000 0.00000 -0.00127 -0.00130 0.66966 D25 -0.04691 0.00016 0.00000 0.01508 0.01508 -0.03183 D26 -2.18811 0.00013 0.00000 0.01495 0.01495 -2.17316 D27 2.08428 0.00012 0.00000 0.01579 0.01578 2.10006 D28 2.90442 0.00004 0.00000 0.01361 0.01360 2.91802 D29 0.76322 0.00001 0.00000 0.01347 0.01347 0.77669 D30 -1.24757 0.00001 0.00000 0.01431 0.01430 -1.23327 D31 0.72428 0.00007 0.00000 0.02087 0.02086 0.74514 D32 -1.37034 0.00003 0.00000 0.02436 0.02436 -1.34599 D33 2.82104 0.00004 0.00000 0.02396 0.02394 2.84498 D34 -1.82584 0.00001 0.00000 0.02223 0.02223 -1.80361 D35 2.36272 -0.00002 0.00000 0.02572 0.02573 2.38845 D36 0.27092 -0.00002 0.00000 0.02532 0.02532 0.29624 D37 -2.88424 -0.00002 0.00000 0.02088 0.02087 -2.86337 D38 1.36289 -0.00001 0.00000 0.02161 0.02160 1.38449 D39 -0.75028 0.00001 0.00000 0.02083 0.02082 -0.72946 D40 1.26575 0.00003 0.00000 0.02247 0.02248 1.28823 D41 -0.77030 0.00004 0.00000 0.02321 0.02320 -0.74710 D42 -2.88347 0.00005 0.00000 0.02242 0.02243 -2.86104 D43 -0.76814 0.00007 0.00000 0.02338 0.02337 -0.74476 D44 -2.80419 0.00008 0.00000 0.02411 0.02410 -2.78010 D45 1.36582 0.00009 0.00000 0.02333 0.02332 1.38914 D46 -3.06168 -0.00005 0.00000 -0.00304 -0.00306 -3.06475 D47 -1.02758 -0.00002 0.00000 -0.00303 -0.00304 -1.03062 D48 1.09094 -0.00009 0.00000 -0.00340 -0.00344 1.08750 D49 -0.93010 -0.00001 0.00000 -0.00311 -0.00312 -0.93322 D50 1.10400 0.00002 0.00000 -0.00309 -0.00309 1.10090 D51 -3.06067 -0.00004 0.00000 -0.00347 -0.00349 -3.06416 D52 1.10710 -0.00001 0.00000 -0.00389 -0.00389 1.10320 D53 3.14120 0.00002 0.00000 -0.00388 -0.00387 3.13733 D54 -1.02347 -0.00004 0.00000 -0.00425 -0.00427 -1.02774 D55 -0.67222 -0.00009 0.00000 -0.01447 -0.01448 -0.68670 D56 1.46859 -0.00005 0.00000 -0.01385 -0.01386 1.45473 D57 -2.79658 -0.00011 0.00000 -0.01443 -0.01442 -2.81101 D58 -2.80544 -0.00007 0.00000 -0.01435 -0.01436 -2.81979 D59 -0.66462 -0.00003 0.00000 -0.01373 -0.01374 -0.67836 D60 1.35339 -0.00009 0.00000 -0.01431 -0.01430 1.33909 D61 1.44483 -0.00009 0.00000 -0.01447 -0.01448 1.43035 D62 -2.69754 -0.00005 0.00000 -0.01385 -0.01386 -2.71140 D63 -0.67953 -0.00011 0.00000 -0.01443 -0.01443 -0.69396 D64 2.54412 -0.00007 0.00000 -0.00714 -0.00714 2.53697 D65 -1.71604 -0.00010 0.00000 -0.00888 -0.00887 -1.72492 D66 0.40305 -0.00013 0.00000 -0.00698 -0.00699 0.39606 D67 -1.61454 0.00001 0.00000 -0.00638 -0.00639 -1.62093 D68 0.40848 -0.00001 0.00000 -0.00812 -0.00811 0.40037 D69 2.52758 -0.00005 0.00000 -0.00622 -0.00623 2.52134 D70 0.44161 -0.00003 0.00000 -0.00709 -0.00709 0.43452 D71 2.46463 -0.00006 0.00000 -0.00882 -0.00882 2.45582 D72 -1.69945 -0.00009 0.00000 -0.00693 -0.00693 -1.70639 D73 1.17893 0.00005 0.00000 0.02565 0.02566 1.20459 D74 -3.08130 0.00006 0.00000 0.02430 0.02432 -3.05697 D75 -0.93176 -0.00003 0.00000 0.02203 0.02206 -0.90971 D76 -0.96503 0.00006 0.00000 0.02599 0.02599 -0.93905 D77 1.05793 0.00007 0.00000 0.02464 0.02465 1.08258 D78 -3.07573 -0.00002 0.00000 0.02237 0.02238 -3.05334 D79 -2.98832 0.00009 0.00000 0.02808 0.02806 -2.96025 D80 -0.96536 0.00010 0.00000 0.02672 0.02673 -0.93863 D81 1.18417 0.00001 0.00000 0.02446 0.02446 1.20864 D82 0.31560 0.00006 0.00000 -0.02739 -0.02738 0.28822 D83 2.45974 0.00008 0.00000 -0.03103 -0.03104 2.42870 D84 -1.78249 0.00005 0.00000 -0.03166 -0.03165 -1.81414 D85 -1.79935 -0.00002 0.00000 -0.03130 -0.03128 -1.83063 D86 0.34479 0.00001 0.00000 -0.03494 -0.03494 0.30986 D87 2.38574 -0.00002 0.00000 -0.03557 -0.03555 2.35020 D88 2.46290 -0.00005 0.00000 -0.03032 -0.03032 2.43258 D89 -1.67614 -0.00002 0.00000 -0.03396 -0.03397 -1.71011 D90 0.36481 -0.00005 0.00000 -0.03459 -0.03459 0.33023 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.061352 0.001800 NO RMS Displacement 0.014739 0.001200 NO Predicted change in Energy=-2.707449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622896 0.325570 0.518897 2 6 0 0.718624 0.402107 0.887902 3 6 0 -1.145480 -0.876191 1.022344 4 1 0 -0.919933 -1.252042 2.016027 5 6 0 1.165059 -0.936504 1.144938 6 1 0 1.727025 -1.177733 2.035406 7 6 0 -1.372548 1.237855 -0.395044 8 1 0 -1.441836 2.247870 0.055561 9 1 0 -0.801871 1.363390 -1.338413 10 6 0 -2.778593 0.693668 -0.698190 11 1 0 -3.202691 1.211396 -1.576967 12 1 0 -3.454313 0.915310 0.150285 13 6 0 -2.741084 -0.822275 -0.941755 14 1 0 -3.742926 -1.184206 -1.235149 15 1 0 -2.068761 -1.043115 -1.793028 16 6 0 -2.257038 -1.578798 0.308155 17 1 0 -3.108124 -1.735153 1.003243 18 1 0 -1.914519 -2.595364 0.020910 19 6 0 1.794910 1.394647 0.658870 20 1 0 2.236429 1.772905 1.598418 21 1 0 1.417546 2.275403 0.109896 22 6 0 2.879487 0.637451 -0.173942 23 1 0 3.349963 1.341078 -0.881746 24 1 0 3.675336 0.301713 0.516702 25 6 0 2.357539 -0.592618 -0.960662 26 1 0 1.702835 -0.232610 -1.776175 27 1 0 3.213976 -1.098571 -1.437577 28 6 0 1.548476 -1.637656 -0.120084 29 1 0 0.683533 -1.987563 -0.710800 30 1 0 2.162461 -2.529464 0.092188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393448 0.000000 3 C 1.403845 2.264289 0.000000 4 H 2.195105 2.587227 1.086067 0.000000 5 C 2.276300 1.434312 2.314576 2.281568 0.000000 6 H 3.175192 2.197620 3.060802 2.648071 1.080245 7 C 1.493161 2.591800 2.555335 3.495383 3.679515 8 H 2.140229 2.960948 3.283634 4.045391 4.257097 9 H 2.135112 2.862245 3.272149 4.255195 3.914761 10 C 2.502764 3.851133 2.844600 3.821960 4.648331 11 H 3.439866 4.701833 3.917467 4.918243 5.576691 12 H 2.915578 4.268590 3.049701 3.821190 5.075151 13 C 2.817405 4.100772 2.531115 3.499966 4.430044 14 H 3.884673 5.189331 3.455122 4.306278 5.460264 15 H 3.051036 4.128628 2.967597 3.984012 4.370424 16 C 2.518223 3.621416 1.496424 2.193501 3.580991 17 H 3.264587 4.384654 2.142464 2.459127 4.349485 18 H 3.232358 4.082886 2.133037 2.602731 3.674107 19 C 2.647320 1.481884 3.732923 4.027059 2.463176 20 H 3.381699 2.165099 4.334384 4.391733 2.948623 21 H 2.851759 2.145465 4.163437 4.641121 3.383993 22 C 3.583850 2.419138 4.463471 4.775117 2.675078 23 H 4.333205 3.307154 5.361982 5.775238 3.750817 24 H 4.298299 2.981613 4.988327 5.077266 2.868685 25 C 3.451834 2.663214 4.035328 4.476309 2.444139 26 H 3.314806 2.910127 4.044601 4.722176 3.052469 27 H 4.536249 3.726482 5.010541 5.388890 3.300562 28 C 2.996232 2.421843 3.023635 3.287052 1.496296 29 H 2.927370 2.875344 2.753947 3.247719 2.186402 30 H 4.011423 3.363322 3.813264 3.851509 2.154208 6 7 8 9 10 6 H 0.000000 7 C 4.620552 0.000000 8 H 5.069143 1.108140 0.000000 9 H 4.922933 1.109675 1.770600 0.000000 10 C 5.592431 1.537856 2.184172 2.183082 0.000000 11 H 6.561956 2.178776 2.615346 2.417426 1.104604 12 H 5.897523 2.176043 2.415523 3.074483 1.107083 13 C 5.380876 2.532966 3.479724 2.948731 1.535843 14 H 6.373141 3.491539 4.328983 3.892392 2.178227 15 H 5.392867 2.764398 3.826343 2.757345 2.172314 16 C 4.360849 3.034854 3.920681 3.672215 2.539458 17 H 4.975414 3.715670 4.420304 4.516982 2.983729 18 H 4.396444 3.893625 4.866369 4.330990 3.475840 19 C 2.918321 3.341872 3.401249 3.276185 4.821817 20 H 3.026006 4.157510 4.016918 4.245462 5.620464 21 H 3.965793 3.019287 2.860030 2.802709 4.556585 22 C 3.082901 4.299904 4.617353 3.928788 5.682594 23 H 4.181879 4.748647 4.966100 4.176933 6.165390 24 H 2.879434 5.214286 5.494145 4.961249 6.578966 25 C 3.117103 4.193341 4.851425 3.735041 5.301253 26 H 3.927084 3.678012 4.404201 3.002066 4.701408 27 H 3.778743 5.251854 5.924923 4.711487 6.298389 28 C 2.211231 4.108108 4.906131 4.001841 4.949021 29 H 3.047350 3.838033 4.800353 3.718764 4.378981 30 H 2.406840 5.189063 5.984581 5.097861 5.952083 11 12 13 14 15 11 H 0.000000 12 H 1.770418 0.000000 13 C 2.179998 2.172660 0.000000 14 H 2.479436 2.531934 1.104881 0.000000 15 H 2.532844 3.087337 1.107002 1.770301 0.000000 16 C 3.497588 2.771095 1.539123 2.178382 2.176551 17 H 3.917726 2.805769 2.179698 2.391007 3.062405 18 H 4.324814 3.835693 2.180316 2.629091 2.392412 19 C 5.478007 5.295542 5.296412 6.395734 5.184828 20 H 6.323163 5.934401 6.161419 7.247503 6.161700 21 H 5.032316 5.058309 5.291104 6.356768 5.175714 22 C 6.268236 6.348177 5.857573 6.949888 5.470914 23 H 6.590707 6.895255 6.464097 7.537309 5.989773 24 H 7.246946 7.165380 6.675395 7.765794 6.335461 25 C 5.877963 6.106200 5.103828 6.135226 4.526358 26 H 5.117520 5.623623 4.559865 5.554687 3.857737 27 H 6.821216 7.144446 5.982050 6.960374 5.294973 28 C 5.728280 5.623045 4.443007 5.426594 4.029470 29 H 5.107477 5.127369 3.624808 4.529223 3.104565 30 H 6.750183 6.589234 5.294175 6.200414 4.864824 16 17 18 19 20 16 C 0.000000 17 H 1.109929 0.000000 18 H 1.110512 1.769078 0.000000 19 C 5.038120 5.827005 5.485166 0.000000 20 H 5.752386 6.420666 6.229020 1.104884 0.000000 21 H 5.328859 6.112636 5.902114 1.104313 1.771659 22 C 5.614986 6.547252 5.785461 1.563083 2.200918 23 H 6.432729 7.397518 6.635144 2.189648 2.752753 24 H 6.226787 7.099358 6.315485 2.179615 2.324859 25 C 4.886387 5.919104 4.819228 2.624625 3.487013 26 H 4.673034 5.755704 4.679462 2.930168 3.961653 27 H 5.762829 6.806747 5.537964 3.553164 4.291648 28 C 3.829986 4.791169 3.595751 3.140439 3.880522 29 H 3.138840 4.168731 2.766712 3.814511 4.678151 30 H 4.525747 5.407405 4.078136 3.981817 4.559011 21 22 23 24 25 21 H 0.000000 22 C 2.213758 0.000000 23 H 2.364435 1.103370 0.000000 24 H 3.026311 1.105931 1.772513 0.000000 25 C 3.202378 1.550622 2.174928 2.172331 0.000000 26 H 3.150997 2.169946 2.447352 3.071408 1.106031 27 H 4.123777 2.173115 2.505859 2.448031 1.103141 28 C 3.921997 2.636399 3.563473 2.947911 1.566289 29 H 4.402862 3.464265 4.268363 3.962125 2.193308 30 H 4.862299 3.257960 4.164109 3.237988 2.213125 26 27 28 29 30 26 H 0.000000 27 H 1.774285 0.000000 28 C 2.177296 2.190957 0.000000 29 H 2.292130 2.778787 1.104313 0.000000 30 H 2.996260 2.343783 1.103340 1.767958 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 -0.508019 0.462331 0.570137 2 6 0 0.860239 0.400583 0.826561 3 6 0 -1.083694 -0.750090 0.981740 4 1 0 -0.811246 -1.254186 1.904345 5 6 0 1.217069 -0.986979 0.894348 6 1 0 1.826429 -1.369385 1.700186 7 6 0 -1.252063 1.525501 -0.168510 8 1 0 -1.204588 2.478446 0.395065 9 1 0 -0.749375 1.719631 -1.138560 10 6 0 -2.716644 1.120828 -0.405664 11 1 0 -3.165974 1.766075 -1.181492 12 1 0 -3.303428 1.289106 0.517915 13 6 0 -2.819824 -0.355227 -0.817281 14 1 0 -3.867416 -0.608968 -1.060035 15 1 0 -2.236572 -0.522144 -1.743245 16 6 0 -2.300747 -1.284537 0.294403 17 1 0 -3.104118 -1.460490 1.039774 18 1 0 -2.064356 -2.282277 -0.132062 19 6 0 1.991025 1.334716 0.615131 20 1 0 2.534118 1.568788 1.548421 21 1 0 1.643183 2.297861 0.201773 22 6 0 2.942483 0.605236 -0.387773 23 1 0 3.410419 1.351667 -1.052080 24 1 0 3.760926 0.136016 0.189348 25 6 0 2.263402 -0.484854 -1.256669 26 1 0 1.577301 0.013020 -1.967085 27 1 0 3.036332 -0.990848 -1.859553 28 6 0 1.442191 -1.561129 -0.468947 29 1 0 0.508140 -1.777942 -1.016713 30 1 0 1.997712 -2.512644 -0.410856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397953 0.6647360 0.5935931 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 416.4291613873 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002411 0.000810 -0.000277 Ang= 0.29 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) = 0.904027347532E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0021 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 -0.001280595 -0.000967082 0.000905215 2 6 0.001442371 -0.001143901 0.000729502 3 6 -0.000088703 0.001210276 -0.000996675 4 1 -0.000040461 -0.000040058 -0.000215169 5 6 -0.000012899 0.001162133 -0.000240320 6 1 -0.000134365 0.000006434 -0.000048960 7 6 0.000076308 -0.000114494 -0.000223663 8 1 0.000011454 -0.000033085 0.000082254 9 1 -0.000075861 0.000074297 -0.000029725 10 6 -0.000124068 0.000072236 -0.000033629 11 1 -0.000019074 -0.000007643 -0.000009373 12 1 -0.000023345 0.000054564 0.000017989 13 6 0.000114140 -0.000091726 0.000013082 14 1 0.000051906 -0.000083120 -0.000038204 15 1 0.000074017 0.000090585 0.000058475 16 6 -0.000112727 -0.000345937 0.000300542 17 1 0.000049108 0.000146090 0.000039557 18 1 -0.000259313 -0.000044315 -0.000026218 19 6 0.000001908 -0.000052491 -0.000247881 20 1 -0.000037471 0.000033786 0.000018813 21 1 0.000060580 -0.000006627 -0.000047461 22 6 0.000130817 -0.000047249 0.000146664 23 1 -0.000042895 0.000002305 -0.000031161 24 1 0.000043240 0.000031980 -0.000024207 25 6 -0.000040075 0.000010684 -0.000085622 26 1 0.000031818 0.000021371 -0.000003444 27 1 -0.000021518 -0.000029696 0.000001331 28 6 0.000055269 0.000100672 -0.000004864 29 1 0.000072636 -0.000086000 -0.000011951 30 1 0.000097799 0.000076013 0.000005101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442371 RMS 0.000363877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001631379 RMS 0.000224654 Search for a saddle point. Step number 45 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03212 0.00057 0.00147 0.00289 0.00380 Eigenvalues --- 0.01135 0.01456 0.01726 0.02046 0.02412 Eigenvalues --- 0.02796 0.03020 0.03063 0.03086 0.03163 Eigenvalues --- 0.03178 0.03259 0.03374 0.03403 0.03503 Eigenvalues --- 0.03655 0.04220 0.04290 0.04508 0.04624 Eigenvalues --- 0.05533 0.06053 0.06597 0.06714 0.06849 Eigenvalues --- 0.06870 0.07093 0.07347 0.07365 0.07449 Eigenvalues --- 0.07624 0.07695 0.07981 0.08880 0.09308 Eigenvalues --- 0.09613 0.09639 0.10008 0.11220 0.12970 Eigenvalues --- 0.13780 0.15027 0.16025 0.16534 0.17110 Eigenvalues --- 0.17859 0.23544 0.24271 0.24651 0.24733 Eigenvalues --- 0.25070 0.25284 0.25385 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25639 0.26363 Eigenvalues --- 0.26403 0.27194 0.27465 0.27563 0.30865 Eigenvalues --- 0.31667 0.32200 0.32985 0.34751 0.34827 Eigenvalues --- 0.35337 0.35632 0.41500 0.41964 0.42345 Eigenvalues --- 0.49340 0.51347 0.68165 1.42518 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D9 D6 1 -0.37085 -0.27335 0.23600 0.22301 -0.22025 D10 D16 D18 D28 D30 1 0.21927 -0.20415 -0.20021 0.19551 0.18030 RFO step: Lambda0=9.911802412D-06 Lambda=-1.07848470D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04038093 RMS(Int)= 0.00081180 Iteration 2 RMS(Cart)= 0.00108871 RMS(Int)= 0.00013500 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00013500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00163 0.00000 -0.00008 -0.00008 2.63316 R2 2.65288 -0.00090 0.00000 -0.00099 -0.00095 2.65193 R3 2.82167 0.00019 0.00000 0.00133 0.00138 2.82304 R4 2.71046 -0.00097 0.00000 -0.00664 -0.00664 2.70382 R5 2.80036 0.00021 0.00000 0.00073 0.00073 2.80109 R6 2.05237 -0.00019 0.00000 -0.00049 -0.00049 2.05188 R7 2.82783 0.00012 0.00000 -0.00148 -0.00152 2.82631 R8 2.04137 -0.00011 0.00000 0.00001 0.00001 2.04138 R9 2.82759 0.00018 0.00000 0.00031 0.00030 2.82789 R10 2.09408 0.00000 0.00000 0.00057 0.00057 2.09465 R11 2.09698 -0.00001 0.00000 -0.00034 -0.00034 2.09664 R12 2.90613 0.00002 0.00000 0.00189 0.00189 2.90802 R13 2.08740 0.00001 0.00000 0.00007 0.00007 2.08747 R14 2.09208 0.00004 0.00000 -0.00006 -0.00006 2.09203 R15 2.90232 0.00000 0.00000 0.00142 0.00148 2.90380 R16 2.08792 -0.00001 0.00000 -0.00060 -0.00060 2.08732 R17 2.09193 -0.00002 0.00000 -0.00005 -0.00005 2.09188 R18 2.90852 -0.00013 0.00000 -0.00087 -0.00096 2.90756 R19 2.09746 -0.00003 0.00000 0.00017 0.00017 2.09763 R20 2.09856 -0.00003 0.00000 -0.00150 -0.00150 2.09707 R21 2.08793 0.00001 0.00000 0.00056 0.00056 2.08849 R22 2.08685 0.00000 0.00000 -0.00081 -0.00081 2.08604 R23 2.95380 -0.00010 0.00000 0.00055 0.00055 2.95435 R24 2.08507 0.00000 0.00000 -0.00036 -0.00036 2.08471 R25 2.08991 0.00001 0.00000 0.00002 0.00002 2.08992 R26 2.93025 -0.00013 0.00000 -0.00005 -0.00005 2.93020 R27 2.09010 -0.00001 0.00000 0.00029 0.00029 2.09039 R28 2.08464 0.00000 0.00000 -0.00026 -0.00026 2.08437 R29 2.95986 -0.00011 0.00000 -0.00054 -0.00055 2.95931 R30 2.08685 -0.00002 0.00000 -0.00033 -0.00033 2.08652 R31 2.08501 -0.00001 0.00000 0.00020 0.00020 2.08521 A1 1.88644 0.00108 0.00000 -0.00065 -0.00041 1.88603 A2 2.22923 -0.00064 0.00000 0.00096 0.00116 2.23038 A3 2.15993 -0.00044 0.00000 -0.00075 -0.00120 2.15873 A4 1.87114 0.00086 0.00000 0.00039 0.00040 1.87154 A5 2.33934 -0.00062 0.00000 -0.00207 -0.00207 2.33728 A6 2.01167 -0.00027 0.00000 0.00125 0.00123 2.01290 A7 2.14964 -0.00021 0.00000 0.00206 0.00238 2.15202 A8 2.10284 0.00061 0.00000 0.00425 0.00367 2.10650 A9 2.01356 -0.00039 0.00000 -0.00553 -0.00529 2.00828 A10 2.11537 -0.00006 0.00000 -0.00032 -0.00032 2.11505 A11 1.94505 0.00018 0.00000 0.00040 0.00037 1.94542 A12 2.04763 -0.00009 0.00000 -0.00355 -0.00355 2.04407 A13 1.91705 -0.00009 0.00000 -0.00553 -0.00536 1.91169 A14 1.90845 0.00001 0.00000 0.00170 0.00186 1.91031 A15 1.94280 0.00017 0.00000 0.00628 0.00576 1.94856 A16 1.84911 0.00003 0.00000 -0.00019 -0.00026 1.84885 A17 1.92359 -0.00008 0.00000 0.00055 0.00078 1.92436 A18 1.92053 -0.00004 0.00000 -0.00318 -0.00312 1.91741 A19 1.91984 0.00002 0.00000 -0.00041 -0.00020 1.91964 A20 1.91360 -0.00003 0.00000 0.00071 0.00078 1.91438 A21 1.93714 0.00001 0.00000 0.00059 0.00010 1.93725 A22 1.85620 -0.00001 0.00000 -0.00160 -0.00167 1.85453 A23 1.92393 0.00002 0.00000 -0.00097 -0.00082 1.92311 A24 1.91140 -0.00001 0.00000 0.00162 0.00175 1.91316 A25 1.92122 0.00001 0.00000 0.00232 0.00252 1.92374 A26 1.91102 0.00007 0.00000 -0.00136 -0.00120 1.90982 A27 1.94341 -0.00012 0.00000 -0.00386 -0.00447 1.93894 A28 1.85579 -0.00001 0.00000 0.00200 0.00190 1.85769 A29 1.91750 0.00004 0.00000 0.00137 0.00163 1.91913 A30 1.91286 0.00001 0.00000 -0.00021 -0.00011 1.91275 A31 1.97187 -0.00023 0.00000 -0.01159 -0.01233 1.95954 A32 1.91435 0.00005 0.00000 -0.00179 -0.00159 1.91277 A33 1.90090 0.00018 0.00000 0.00814 0.00838 1.90929 A34 1.91416 0.00009 0.00000 0.00255 0.00264 1.91680 A35 1.91441 -0.00004 0.00000 0.00216 0.00248 1.91688 A36 1.84371 -0.00004 0.00000 0.00145 0.00135 1.84506 A37 1.96937 -0.00010 0.00000 -0.00367 -0.00367 1.96570 A38 1.94210 -0.00003 0.00000 0.00263 0.00264 1.94474 A39 1.83573 0.00025 0.00000 0.00090 0.00088 1.83661 A40 1.86109 0.00003 0.00000 0.00035 0.00035 1.86144 A41 1.91946 -0.00010 0.00000 -0.00168 -0.00168 1.91778 A42 1.93756 -0.00006 0.00000 0.00146 0.00146 1.93903 A43 1.90576 0.00007 0.00000 0.00174 0.00175 1.90751 A44 1.88984 -0.00004 0.00000 -0.00080 -0.00080 1.88904 A45 2.00539 -0.00004 0.00000 -0.00223 -0.00224 2.00315 A46 1.86226 -0.00001 0.00000 0.00013 0.00013 1.86239 A47 1.90069 -0.00003 0.00000 0.00024 0.00024 1.90092 A48 1.89468 0.00004 0.00000 0.00106 0.00106 1.89574 A49 1.89140 0.00014 0.00000 -0.00093 -0.00092 1.89047 A50 1.89848 -0.00001 0.00000 0.00151 0.00151 1.89999 A51 2.01625 -0.00021 0.00000 -0.00054 -0.00056 2.01569 A52 1.86511 -0.00004 0.00000 -0.00012 -0.00013 1.86498 A53 1.88295 0.00002 0.00000 -0.00090 -0.00091 1.88205 A54 1.90396 0.00011 0.00000 0.00098 0.00099 1.90494 A55 1.84776 0.00012 0.00000 0.00309 0.00305 1.85081 A56 1.98233 -0.00008 0.00000 -0.00028 -0.00027 1.98206 A57 1.93767 0.00006 0.00000 -0.00121 -0.00120 1.93647 A58 1.90595 0.00002 0.00000 -0.00067 -0.00066 1.90529 A59 1.93381 -0.00015 0.00000 -0.00122 -0.00121 1.93260 A60 1.85736 0.00002 0.00000 0.00020 0.00019 1.85755 D1 0.39197 0.00006 0.00000 -0.00003 -0.00007 0.39190 D2 3.13296 0.00003 0.00000 -0.00093 -0.00097 3.13199 D3 -2.62017 0.00006 0.00000 0.00378 0.00383 -2.61635 D4 0.12082 0.00003 0.00000 0.00289 0.00293 0.12375 D5 0.72986 -0.00003 0.00000 -0.00415 -0.00430 0.72556 D6 -2.61892 -0.00005 0.00000 -0.00008 -0.00032 -2.61924 D7 -2.53485 -0.00006 0.00000 -0.00762 -0.00779 -2.54263 D8 0.39956 -0.00008 0.00000 -0.00355 -0.00381 0.39575 D9 -1.14811 0.00009 0.00000 -0.05506 -0.05517 -1.20328 D10 0.87408 0.00008 0.00000 -0.05745 -0.05746 0.81662 D11 2.99971 0.00014 0.00000 -0.05618 -0.05633 2.94339 D12 2.14162 0.00000 0.00000 -0.05074 -0.05081 2.09081 D13 -2.11938 -0.00002 0.00000 -0.05312 -0.05309 -2.17247 D14 0.00625 0.00005 0.00000 -0.05186 -0.05196 -0.04571 D15 -2.31522 0.00002 0.00000 -0.00515 -0.00515 -2.32037 D16 1.44553 0.00000 0.00000 0.00154 0.00155 1.44708 D17 1.14157 0.00020 0.00000 -0.00362 -0.00362 1.13796 D18 -1.38086 0.00018 0.00000 0.00307 0.00309 -1.37778 D19 2.14330 -0.00017 0.00000 0.01467 0.01467 2.15797 D20 0.05206 -0.00012 0.00000 0.01490 0.01490 0.06696 D21 -2.04740 -0.00018 0.00000 0.01116 0.01116 -2.03623 D22 -1.42283 -0.00002 0.00000 0.01351 0.01351 -1.40933 D23 2.76911 0.00003 0.00000 0.01373 0.01373 2.78284 D24 0.66966 -0.00003 0.00000 0.01000 0.01000 0.67965 D25 -0.03183 0.00007 0.00000 0.06244 0.06234 0.03051 D26 -2.17316 0.00007 0.00000 0.06854 0.06859 -2.10457 D27 2.10006 -0.00001 0.00000 0.06325 0.06317 2.16323 D28 2.91802 0.00006 0.00000 0.06697 0.06678 2.98480 D29 0.77669 0.00006 0.00000 0.07306 0.07303 0.84972 D30 -1.23327 -0.00002 0.00000 0.06778 0.06761 -1.16566 D31 0.74514 0.00008 0.00000 -0.01341 -0.01342 0.73172 D32 -1.34599 0.00001 0.00000 -0.01449 -0.01448 -1.36047 D33 2.84498 0.00000 0.00000 -0.01367 -0.01368 2.83131 D34 -1.80361 0.00005 0.00000 -0.00820 -0.00820 -1.81181 D35 2.38845 -0.00001 0.00000 -0.00927 -0.00927 2.37919 D36 0.29624 -0.00003 0.00000 -0.00845 -0.00846 0.28778 D37 -2.86337 -0.00004 0.00000 0.04997 0.05004 -2.81333 D38 1.38449 -0.00002 0.00000 0.05173 0.05172 1.43621 D39 -0.72946 0.00001 0.00000 0.04886 0.04894 -0.68052 D40 1.28823 0.00002 0.00000 0.05235 0.05240 1.34063 D41 -0.74710 0.00004 0.00000 0.05411 0.05408 -0.69302 D42 -2.86104 0.00007 0.00000 0.05123 0.05129 -2.80975 D43 -0.74476 0.00006 0.00000 0.05414 0.05410 -0.69066 D44 -2.78010 0.00008 0.00000 0.05590 0.05579 -2.72431 D45 1.38914 0.00011 0.00000 0.05303 0.05300 1.44215 D46 -3.06475 -0.00006 0.00000 0.01030 0.01017 -3.05458 D47 -1.03062 -0.00002 0.00000 0.01327 0.01323 -1.01739 D48 1.08750 -0.00004 0.00000 0.00956 0.00940 1.09689 D49 -0.93322 -0.00001 0.00000 0.00951 0.00943 -0.92379 D50 1.10090 0.00003 0.00000 0.01248 0.01249 1.11339 D51 -3.06416 0.00001 0.00000 0.00877 0.00865 -3.05551 D52 1.10320 -0.00002 0.00000 0.00796 0.00796 1.11116 D53 3.13733 0.00002 0.00000 0.01093 0.01102 -3.13484 D54 -1.02774 0.00001 0.00000 0.00722 0.00718 -1.02056 D55 -0.68670 -0.00009 0.00000 -0.06420 -0.06411 -0.75081 D56 1.45473 -0.00012 0.00000 -0.07271 -0.07275 1.38198 D57 -2.81101 -0.00013 0.00000 -0.06829 -0.06820 -2.87921 D58 -2.81979 -0.00006 0.00000 -0.06550 -0.06541 -2.88520 D59 -0.67836 -0.00008 0.00000 -0.07401 -0.07406 -0.75241 D60 1.33909 -0.00010 0.00000 -0.06958 -0.06951 1.26958 D61 1.43035 -0.00008 0.00000 -0.06858 -0.06859 1.36175 D62 -2.71140 -0.00010 0.00000 -0.07710 -0.07724 -2.78864 D63 -0.69396 -0.00012 0.00000 -0.07267 -0.07269 -0.76665 D64 2.53697 0.00004 0.00000 -0.00828 -0.00827 2.52871 D65 -1.72492 0.00004 0.00000 -0.00762 -0.00762 -1.73253 D66 0.39606 0.00004 0.00000 -0.00835 -0.00834 0.38772 D67 -1.62093 0.00001 0.00000 -0.01304 -0.01304 -1.63397 D68 0.40037 0.00002 0.00000 -0.01239 -0.01239 0.38798 D69 2.52134 0.00002 0.00000 -0.01312 -0.01312 2.50823 D70 0.43452 -0.00005 0.00000 -0.01277 -0.01277 0.42176 D71 2.45582 -0.00004 0.00000 -0.01212 -0.01211 2.44371 D72 -1.70639 -0.00004 0.00000 -0.01284 -0.01284 -1.71923 D73 1.20459 0.00008 0.00000 -0.00314 -0.00313 1.20146 D74 -3.05697 0.00011 0.00000 -0.00298 -0.00298 -3.05995 D75 -0.90971 0.00009 0.00000 -0.00089 -0.00088 -0.91059 D76 -0.93905 0.00003 0.00000 -0.00403 -0.00403 -0.94307 D77 1.08258 0.00006 0.00000 -0.00387 -0.00387 1.07871 D78 -3.05334 0.00005 0.00000 -0.00178 -0.00177 -3.05512 D79 -2.96025 0.00003 0.00000 -0.00488 -0.00489 -2.96514 D80 -0.93863 0.00006 0.00000 -0.00473 -0.00473 -0.94336 D81 1.20864 0.00004 0.00000 -0.00264 -0.00263 1.20600 D82 0.28822 0.00016 0.00000 0.01313 0.01313 0.30135 D83 2.42870 0.00015 0.00000 0.01426 0.01426 2.44296 D84 -1.81414 0.00010 0.00000 0.01339 0.01339 -1.80075 D85 -1.83063 0.00010 0.00000 0.01538 0.01539 -1.81525 D86 0.30986 0.00009 0.00000 0.01651 0.01651 0.32637 D87 2.35020 0.00004 0.00000 0.01564 0.01564 2.36584 D88 2.43258 0.00008 0.00000 0.01550 0.01551 2.44809 D89 -1.71011 0.00006 0.00000 0.01663 0.01663 -1.69348 D90 0.33023 0.00001 0.00000 0.01576 0.01576 0.34599 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.196013 0.001800 NO RMS Displacement 0.040436 0.001200 NO Predicted change in Energy=-5.537193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623580 0.330170 0.540321 2 6 0 0.721018 0.397841 0.899573 3 6 0 -1.147546 -0.871872 1.040249 4 1 0 -0.914528 -1.258771 2.027666 5 6 0 1.162208 -0.941031 1.144450 6 1 0 1.733857 -1.189002 2.026874 7 6 0 -1.376339 1.248702 -0.365966 8 1 0 -1.483315 2.240519 0.117254 9 1 0 -0.786360 1.421938 -1.289489 10 6 0 -2.759805 0.680536 -0.728302 11 1 0 -3.148628 1.181476 -1.632796 12 1 0 -3.478944 0.904082 0.083135 13 6 0 -2.689985 -0.838141 -0.951834 14 1 0 -3.667681 -1.218532 -1.297489 15 1 0 -1.965036 -1.058521 -1.758854 16 6 0 -2.267445 -1.568374 0.334852 17 1 0 -3.137336 -1.660989 1.018117 18 1 0 -1.961864 -2.607817 0.094733 19 6 0 1.798997 1.388077 0.666076 20 1 0 2.257457 1.746953 1.605461 21 1 0 1.419573 2.280257 0.138236 22 6 0 2.867141 0.637269 -0.193864 23 1 0 3.324622 1.344806 -0.905982 24 1 0 3.675695 0.296149 0.479175 25 6 0 2.326636 -0.586308 -0.978122 26 1 0 1.653046 -0.218639 -1.774829 27 1 0 3.170400 -1.089462 -1.479633 28 6 0 1.534987 -1.635983 -0.127342 29 1 0 0.665308 -1.991140 -0.707552 30 1 0 2.158033 -2.523692 0.076087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393408 0.000000 3 C 1.403343 2.263513 0.000000 4 H 2.195810 2.586884 1.085809 0.000000 5 C 2.273755 1.430800 2.313137 2.279005 0.000000 6 H 3.174151 2.194247 3.062104 2.649304 1.080252 7 C 1.493889 2.593156 2.554726 3.497166 3.677024 8 H 2.137186 2.977679 3.263685 4.027186 4.263353 9 H 2.136975 2.848325 3.289331 4.266866 3.912109 10 C 2.509107 3.853054 2.852565 3.842047 4.638843 11 H 3.438462 4.690536 3.919915 4.934064 5.549904 12 H 2.948135 4.308426 3.083099 3.877546 5.105989 13 C 2.803838 4.073119 2.519654 3.493795 4.386842 14 H 3.878475 5.167245 3.454891 4.317189 5.419216 15 H 3.002360 4.050074 2.922004 3.934641 4.268797 16 C 2.519718 3.621577 1.495619 2.189031 3.579320 17 H 3.242218 4.374898 2.140669 2.474237 4.361237 18 H 3.259036 4.108479 2.137901 2.579354 3.693224 19 C 2.646481 1.482271 3.732223 4.027773 2.461521 20 H 3.382628 2.163106 4.332638 4.390231 2.938938 21 H 2.852891 2.147348 4.164090 4.641411 3.384582 22 C 3.580289 2.420490 4.462987 4.778199 2.681214 23 H 4.325457 3.306890 5.357402 5.775405 3.755709 24 H 4.299844 2.986166 4.994269 5.087804 2.879378 25 C 3.442292 2.659378 4.028064 4.471254 2.446840 26 H 3.293043 2.898473 4.024262 4.704602 3.047123 27 H 4.526572 3.724535 5.004179 5.386692 3.307669 28 C 2.995153 2.419408 3.023758 3.284276 1.496454 29 H 2.933752 2.879789 2.755723 3.242479 2.186218 30 H 4.012158 3.358347 3.819027 3.853481 2.153574 6 7 8 9 10 6 H 0.000000 7 C 4.619676 0.000000 8 H 5.075279 1.108443 0.000000 9 H 4.915971 1.109495 1.770522 0.000000 10 C 5.592778 1.538856 2.185850 2.181534 0.000000 11 H 6.546068 2.179538 2.637710 2.399164 1.104641 12 H 5.944108 2.177477 2.402033 3.066314 1.107052 13 C 5.344735 2.534526 3.475220 2.974181 1.536627 14 H 6.342624 3.493598 4.328740 3.908216 2.180521 15 H 5.294390 2.758619 3.825637 2.786082 2.172099 16 C 4.360881 3.036632 3.894852 3.711342 2.535806 17 H 4.996888 3.671935 4.332333 4.511826 2.945378 18 H 4.405061 3.927827 4.871948 4.420046 3.482437 19 C 2.915022 3.341750 3.435322 3.241829 4.819500 20 H 3.011906 4.164043 4.056075 4.213217 5.635301 21 H 3.962510 3.022491 2.903236 2.764282 4.558201 22 C 3.090514 4.290757 4.646899 3.894120 5.652435 23 H 4.189554 4.732852 4.996556 4.129552 6.123159 24 H 2.893402 5.210054 5.525119 4.930062 6.559071 25 C 3.121638 4.177801 4.868935 3.717626 5.247779 26 H 3.924421 3.648994 4.411824 2.979555 4.623525 27 H 3.790667 5.232599 5.941034 4.690334 6.234157 28 C 2.209069 4.105383 4.919069 4.011249 4.916569 29 H 3.043404 3.844683 4.817035 3.754343 4.343925 30 H 2.401435 5.188271 5.996567 5.109035 5.924462 11 12 13 14 15 11 H 0.000000 12 H 1.769315 0.000000 13 C 2.180118 2.174618 0.000000 14 H 2.478283 2.539141 1.104565 0.000000 15 H 2.536605 3.088147 1.106977 1.771288 0.000000 16 C 3.494251 2.764802 1.538617 2.178895 2.176007 17 H 3.886782 2.751450 2.181263 2.416415 3.073894 18 H 4.330301 3.825585 2.181104 2.603499 2.415805 19 C 5.459532 5.332048 5.265419 6.366676 5.102359 20 H 6.327071 5.994515 6.140004 7.233842 6.084302 21 H 5.021189 5.088454 5.272678 6.339005 5.118785 22 C 6.209361 6.357729 5.799397 6.882288 5.354888 23 H 6.515972 6.889202 6.398660 7.457632 5.872294 24 H 7.198306 7.191334 6.622408 7.705580 6.217857 25 C 5.790697 6.087059 5.023006 6.036020 4.387593 26 H 5.003655 5.572239 4.463521 5.434866 3.714319 27 H 6.716452 7.115493 5.889468 6.841723 5.143113 28 C 5.669278 5.624565 4.377982 5.348950 3.904542 29 H 5.046551 5.116867 3.556272 4.440692 2.982235 30 H 6.693967 6.597363 5.234595 6.126099 4.744832 16 17 18 19 20 16 C 0.000000 17 H 1.110018 0.000000 18 H 1.109721 1.769423 0.000000 19 C 5.038478 5.812756 5.517035 0.000000 20 H 5.751572 6.408029 6.248919 1.105179 0.000000 21 H 5.333359 6.088764 5.943844 1.103885 1.771782 22 C 5.613232 6.542526 5.825218 1.563375 2.200155 23 H 6.426313 7.381996 6.676195 2.191066 2.758244 24 H 6.230424 7.109025 6.353179 2.179274 2.320506 25 C 4.877902 5.915649 4.860940 2.622973 3.481924 26 H 4.652180 5.729631 4.719216 2.925894 3.956668 27 H 5.752553 6.808299 5.578903 3.552888 4.289116 28 C 3.831016 4.810749 3.636171 3.137539 3.868956 29 H 3.141079 4.188919 2.815312 3.819845 4.675287 30 H 4.534804 5.447257 4.120797 3.972270 4.537320 21 22 23 24 25 21 H 0.000000 22 C 2.214758 0.000000 23 H 2.365306 1.103181 0.000000 24 H 3.023741 1.105940 1.772454 0.000000 25 C 3.207213 1.550596 2.174944 2.173110 0.000000 26 H 3.155758 2.169345 2.448146 3.071913 1.106186 27 H 4.127699 2.174113 2.505697 2.451973 1.103003 28 C 3.926931 2.635666 3.562888 2.946799 1.565998 29 H 4.419175 3.467056 4.270814 3.962630 2.192434 30 H 4.860773 3.250751 4.158204 3.227581 2.212066 26 27 28 29 30 26 H 0.000000 27 H 1.774214 0.000000 28 C 2.176468 2.191335 0.000000 29 H 2.292698 2.772114 1.104139 0.000000 30 H 2.999028 2.345670 1.103448 1.768030 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 -0.506273 0.465324 0.590493 2 6 0 0.862912 0.390844 0.838223 3 6 0 -1.088164 -0.745894 0.995122 4 1 0 -0.812887 -1.263556 1.909031 5 6 0 1.209056 -0.996412 0.892053 6 1 0 1.824252 -1.388893 1.688569 7 6 0 -1.247644 1.537922 -0.138621 8 1 0 -1.234575 2.470381 0.460542 9 1 0 -0.718010 1.775971 -1.084031 10 6 0 -2.697189 1.120043 -0.442391 11 1 0 -3.111447 1.752205 -1.247992 12 1 0 -3.330861 1.297697 0.447813 13 6 0 -2.770921 -0.362263 -0.840582 14 1 0 -3.800443 -0.625997 -1.141567 15 1 0 -2.130874 -0.537734 -1.726555 16 6 0 -2.312822 -1.269402 0.314660 17 1 0 -3.132342 -1.378488 1.055353 18 1 0 -2.113837 -2.292522 -0.066273 19 6 0 1.998166 1.319956 0.625908 20 1 0 2.555596 1.529901 1.556830 21 1 0 1.654618 2.294026 0.236389 22 6 0 2.931157 0.600353 -0.401632 23 1 0 3.389686 1.352043 -1.066254 24 1 0 3.757934 0.123143 0.156772 25 6 0 2.232416 -0.478230 -1.269255 26 1 0 1.532442 0.030065 -1.958688 27 1 0 2.990531 -0.978763 -1.894829 28 6 0 1.424139 -1.560648 -0.477164 29 1 0 0.486019 -1.779431 -1.016782 30 1 0 1.985202 -2.509598 -0.429214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7271800 0.6694341 0.5997305 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 416.8057183422 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001038 0.000416 0.001517 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903953296207E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0021 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 -0.002727090 -0.001105611 -0.000012576 2 6 0.000996857 0.001588387 0.000134609 3 6 0.000394257 0.000274889 0.000047820 4 1 0.000214299 0.000228305 0.000268684 5 6 0.001856366 -0.000870119 0.000205840 6 1 -0.000117680 -0.000096654 0.000246006 7 6 0.000222132 0.000026055 -0.000146173 8 1 -0.000198024 -0.000008016 -0.000126341 9 1 0.000123045 -0.000002028 0.000066100 10 6 0.000173485 -0.000148429 0.000226456 11 1 0.000075674 0.000024321 0.000016938 12 1 0.000101695 -0.000131978 -0.000011262 13 6 -0.000605845 0.000146226 -0.000024895 14 1 -0.000011023 0.000050899 -0.000057278 15 1 -0.000001497 -0.000077358 -0.000054368 16 6 -0.000234295 0.000529293 -0.000615850 17 1 -0.000084451 -0.000007756 -0.000055853 18 1 -0.000025945 0.000002344 0.000030532 19 6 0.000217496 0.000057952 0.000274330 20 1 -0.000011362 0.000218476 -0.000050930 21 1 -0.000013125 -0.000050924 -0.000153013 22 6 -0.000203973 -0.000333946 0.000351505 23 1 -0.000110676 0.000092260 0.000002122 24 1 0.000044884 -0.000026255 -0.000115457 25 6 -0.000101975 0.000205300 -0.000002647 26 1 0.000069731 0.000018237 -0.000071420 27 1 0.000016908 -0.000043918 0.000079728 28 6 -0.000106884 -0.000423038 -0.000423896 29 1 -0.000007063 -0.000169121 -0.000070258 30 1 0.000054082 0.000032206 0.000041546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727090 RMS 0.000463540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002618263 RMS 0.000351305 Search for a saddle point. Step number 46 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03143 0.00066 0.00116 0.00272 0.00376 Eigenvalues --- 0.01134 0.01451 0.01727 0.02045 0.02413 Eigenvalues --- 0.02795 0.03019 0.03062 0.03085 0.03163 Eigenvalues --- 0.03178 0.03259 0.03374 0.03403 0.03502 Eigenvalues --- 0.03656 0.04217 0.04285 0.04508 0.04623 Eigenvalues --- 0.05533 0.06052 0.06597 0.06713 0.06849 Eigenvalues --- 0.06871 0.07092 0.07347 0.07364 0.07450 Eigenvalues --- 0.07625 0.07700 0.07976 0.08875 0.09306 Eigenvalues --- 0.09612 0.09640 0.10015 0.11219 0.12966 Eigenvalues --- 0.13743 0.14994 0.16045 0.16517 0.17111 Eigenvalues --- 0.17850 0.23533 0.24265 0.24649 0.24733 Eigenvalues --- 0.25067 0.25285 0.25385 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25638 0.26362 Eigenvalues --- 0.26403 0.27194 0.27462 0.27560 0.30860 Eigenvalues --- 0.31666 0.32194 0.32957 0.34747 0.34811 Eigenvalues --- 0.35333 0.35631 0.41493 0.41977 0.42315 Eigenvalues --- 0.49333 0.51344 0.68152 1.42539 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D6 D9 1 -0.37396 -0.27757 0.23009 -0.22317 0.21792 D10 D28 D16 D18 D30 1 0.21362 0.20559 -0.20519 -0.19861 0.19129 RFO step: Lambda0=1.238237747D-05 Lambda=-7.44748202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00893177 RMS(Int)= 0.00003948 Iteration 2 RMS(Cart)= 0.00005001 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00262 0.00000 0.00242 0.00242 2.63558 R2 2.65193 -0.00059 0.00000 0.00042 0.00042 2.65235 R3 2.82304 0.00012 0.00000 -0.00089 -0.00089 2.82215 R4 2.70382 0.00177 0.00000 0.00638 0.00638 2.71020 R5 2.80109 0.00002 0.00000 -0.00048 -0.00047 2.80062 R6 2.05188 0.00021 0.00000 0.00000 0.00000 2.05188 R7 2.82631 0.00078 0.00000 0.00217 0.00217 2.82848 R8 2.04138 0.00016 0.00000 -0.00038 -0.00038 2.04100 R9 2.82789 0.00049 0.00000 0.00086 0.00087 2.82876 R10 2.09465 -0.00004 0.00000 -0.00002 -0.00002 2.09463 R11 2.09664 0.00001 0.00000 -0.00004 -0.00004 2.09660 R12 2.90802 -0.00023 0.00000 -0.00124 -0.00124 2.90678 R13 2.08747 -0.00003 0.00000 0.00001 0.00001 2.08748 R14 2.09203 -0.00010 0.00000 -0.00018 -0.00018 2.09185 R15 2.90380 -0.00048 0.00000 -0.00137 -0.00137 2.90243 R16 2.08732 0.00001 0.00000 -0.00006 -0.00006 2.08726 R17 2.09188 0.00005 0.00000 0.00049 0.00049 2.09237 R18 2.90756 -0.00012 0.00000 -0.00006 -0.00006 2.90750 R19 2.09763 0.00003 0.00000 0.00050 0.00050 2.09813 R20 2.09707 -0.00002 0.00000 0.00010 0.00010 2.09716 R21 2.08849 0.00002 0.00000 -0.00080 -0.00080 2.08769 R22 2.08604 0.00004 0.00000 0.00080 0.00080 2.08684 R23 2.95435 -0.00008 0.00000 -0.00015 -0.00015 2.95420 R24 2.08471 0.00001 0.00000 0.00027 0.00027 2.08498 R25 2.08992 -0.00003 0.00000 -0.00039 -0.00039 2.08954 R26 2.93020 -0.00008 0.00000 -0.00024 -0.00025 2.92995 R27 2.09039 0.00002 0.00000 0.00011 0.00011 2.09050 R28 2.08437 0.00000 0.00000 -0.00015 -0.00015 2.08422 R29 2.95931 -0.00002 0.00000 -0.00023 -0.00024 2.95907 R30 2.08652 0.00010 0.00000 -0.00013 -0.00013 2.08639 R31 2.08521 0.00001 0.00000 0.00028 0.00028 2.08549 A1 1.88603 0.00145 0.00000 -0.00045 -0.00044 1.88560 A2 2.23038 -0.00138 0.00000 -0.00369 -0.00369 2.22670 A3 2.15873 -0.00006 0.00000 0.00405 0.00403 2.16276 A4 1.87154 0.00152 0.00000 -0.00185 -0.00185 1.86969 A5 2.33728 -0.00085 0.00000 0.00056 0.00056 2.33783 A6 2.01290 -0.00072 0.00000 -0.00008 -0.00008 2.01282 A7 2.15202 -0.00018 0.00000 -0.00135 -0.00135 2.15067 A8 2.10650 -0.00037 0.00000 -0.00578 -0.00581 2.10070 A9 2.00828 0.00050 0.00000 0.00578 0.00578 2.01405 A10 2.11505 -0.00014 0.00000 0.00077 0.00074 2.11579 A11 1.94542 0.00023 0.00000 0.00154 0.00153 1.94695 A12 2.04407 0.00006 0.00000 0.00427 0.00424 2.04832 A13 1.91169 0.00001 0.00000 0.00237 0.00238 1.91407 A14 1.91031 -0.00009 0.00000 -0.00093 -0.00093 1.90938 A15 1.94856 0.00022 0.00000 -0.00159 -0.00161 1.94695 A16 1.84885 0.00003 0.00000 0.00009 0.00009 1.84894 A17 1.92436 -0.00029 0.00000 -0.00312 -0.00311 1.92126 A18 1.91741 0.00010 0.00000 0.00328 0.00328 1.92070 A19 1.91964 -0.00001 0.00000 -0.00052 -0.00051 1.91912 A20 1.91438 -0.00012 0.00000 -0.00109 -0.00108 1.91331 A21 1.93725 0.00018 0.00000 0.00127 0.00125 1.93849 A22 1.85453 0.00007 0.00000 0.00136 0.00136 1.85589 A23 1.92311 -0.00011 0.00000 0.00023 0.00025 1.92336 A24 1.91316 -0.00002 0.00000 -0.00129 -0.00129 1.91187 A25 1.92374 0.00006 0.00000 0.00032 0.00033 1.92407 A26 1.90982 0.00013 0.00000 0.00054 0.00055 1.91037 A27 1.93894 -0.00033 0.00000 -0.00008 -0.00012 1.93882 A28 1.85769 -0.00008 0.00000 -0.00112 -0.00112 1.85657 A29 1.91913 0.00025 0.00000 0.00109 0.00110 1.92023 A30 1.91275 -0.00002 0.00000 -0.00080 -0.00079 1.91196 A31 1.95954 0.00043 0.00000 0.00663 0.00661 1.96616 A32 1.91277 -0.00009 0.00000 -0.00112 -0.00111 1.91166 A33 1.90929 -0.00012 0.00000 -0.00289 -0.00289 1.90640 A34 1.91680 -0.00018 0.00000 -0.00290 -0.00291 1.91389 A35 1.91688 -0.00012 0.00000 0.00030 0.00031 1.91720 A36 1.84506 0.00005 0.00000 -0.00048 -0.00049 1.84457 A37 1.96570 0.00018 0.00000 0.00444 0.00445 1.97016 A38 1.94474 -0.00017 0.00000 -0.00226 -0.00227 1.94247 A39 1.83661 0.00008 0.00000 -0.00265 -0.00267 1.83394 A40 1.86144 -0.00001 0.00000 -0.00015 -0.00014 1.86130 A41 1.91778 -0.00009 0.00000 0.00268 0.00269 1.92046 A42 1.93903 0.00001 0.00000 -0.00203 -0.00203 1.93699 A43 1.90751 -0.00033 0.00000 -0.00135 -0.00134 1.90617 A44 1.88904 0.00003 0.00000 0.00215 0.00217 1.89121 A45 2.00315 0.00050 0.00000 -0.00173 -0.00178 2.00137 A46 1.86239 0.00008 0.00000 0.00035 0.00034 1.86273 A47 1.90092 -0.00003 0.00000 0.00040 0.00041 1.90134 A48 1.89574 -0.00027 0.00000 0.00034 0.00035 1.89609 A49 1.89047 0.00001 0.00000 0.00015 0.00015 1.89062 A50 1.89999 0.00002 0.00000 0.00136 0.00138 1.90137 A51 2.01569 -0.00007 0.00000 -0.00324 -0.00328 2.01241 A52 1.86498 -0.00001 0.00000 0.00009 0.00008 1.86506 A53 1.88205 0.00015 0.00000 0.00127 0.00128 1.88333 A54 1.90494 -0.00009 0.00000 0.00059 0.00059 1.90554 A55 1.85081 -0.00021 0.00000 -0.00257 -0.00259 1.84822 A56 1.98206 0.00015 0.00000 0.00219 0.00221 1.98426 A57 1.93647 0.00000 0.00000 -0.00224 -0.00225 1.93422 A58 1.90529 0.00010 0.00000 0.00236 0.00236 1.90765 A59 1.93260 0.00002 0.00000 0.00011 0.00012 1.93272 A60 1.85755 -0.00005 0.00000 0.00024 0.00024 1.85779 D1 0.39190 0.00024 0.00000 0.00104 0.00104 0.39294 D2 3.13199 0.00010 0.00000 -0.00343 -0.00344 3.12856 D3 -2.61635 0.00004 0.00000 0.00139 0.00139 -2.61496 D4 0.12375 -0.00010 0.00000 -0.00308 -0.00308 0.12066 D5 0.72556 -0.00006 0.00000 0.00620 0.00617 0.73173 D6 -2.61924 -0.00024 0.00000 -0.00143 -0.00144 -2.62068 D7 -2.54263 -0.00001 0.00000 0.00516 0.00513 -2.53751 D8 0.39575 -0.00019 0.00000 -0.00247 -0.00248 0.39327 D9 -1.20328 0.00008 0.00000 0.00707 0.00706 -1.19622 D10 0.81662 0.00007 0.00000 0.00799 0.00799 0.82461 D11 2.94339 0.00029 0.00000 0.01045 0.01043 2.95382 D12 2.09081 -0.00022 0.00000 0.00791 0.00791 2.09871 D13 -2.17247 -0.00023 0.00000 0.00883 0.00883 -2.16364 D14 -0.04571 -0.00001 0.00000 0.01128 0.01128 -0.03443 D15 -2.32037 -0.00005 0.00000 0.01004 0.01004 -2.31032 D16 1.44708 -0.00031 0.00000 -0.00170 -0.00169 1.44540 D17 1.13796 0.00021 0.00000 0.01331 0.01330 1.15126 D18 -1.37778 -0.00005 0.00000 0.00156 0.00157 -1.37621 D19 2.15797 -0.00029 0.00000 -0.00559 -0.00558 2.15239 D20 0.06696 -0.00029 0.00000 -0.00688 -0.00687 0.06008 D21 -2.03623 -0.00025 0.00000 -0.00156 -0.00156 -2.03779 D22 -1.40933 -0.00007 0.00000 -0.01060 -0.01060 -1.41993 D23 2.78284 -0.00007 0.00000 -0.01189 -0.01189 2.77095 D24 0.67965 -0.00003 0.00000 -0.00658 -0.00658 0.67307 D25 0.03051 0.00014 0.00000 -0.00972 -0.00973 0.02078 D26 -2.10457 0.00013 0.00000 -0.00974 -0.00973 -2.11430 D27 2.16323 0.00019 0.00000 -0.00692 -0.00692 2.15632 D28 2.98480 -0.00010 0.00000 -0.01742 -0.01744 2.96735 D29 0.84972 -0.00010 0.00000 -0.01743 -0.01744 0.83228 D30 -1.16566 -0.00005 0.00000 -0.01461 -0.01463 -1.18029 D31 0.73172 0.00012 0.00000 -0.00584 -0.00584 0.72588 D32 -1.36047 0.00006 0.00000 -0.00831 -0.00831 -1.36878 D33 2.83131 0.00002 0.00000 -0.00852 -0.00852 2.82279 D34 -1.81181 -0.00005 0.00000 -0.01574 -0.01575 -1.82755 D35 2.37919 -0.00011 0.00000 -0.01821 -0.01822 2.36097 D36 0.28778 -0.00015 0.00000 -0.01842 -0.01843 0.26935 D37 -2.81333 -0.00013 0.00000 -0.01065 -0.01063 -2.82396 D38 1.43621 -0.00014 0.00000 -0.01136 -0.01135 1.42486 D39 -0.68052 -0.00015 0.00000 -0.00985 -0.00983 -0.69035 D40 1.34063 -0.00009 0.00000 -0.01041 -0.01041 1.33022 D41 -0.69302 -0.00010 0.00000 -0.01112 -0.01112 -0.70414 D42 -2.80975 -0.00011 0.00000 -0.00961 -0.00961 -2.81936 D43 -0.69066 -0.00002 0.00000 -0.01063 -0.01063 -0.70129 D44 -2.72431 -0.00003 0.00000 -0.01134 -0.01135 -2.73566 D45 1.44215 -0.00004 0.00000 -0.00983 -0.00983 1.43231 D46 -3.05458 -0.00006 0.00000 -0.00253 -0.00253 -3.05711 D47 -1.01739 -0.00004 0.00000 -0.00338 -0.00338 -1.02077 D48 1.09689 -0.00019 0.00000 -0.00408 -0.00407 1.09282 D49 -0.92379 -0.00003 0.00000 -0.00217 -0.00217 -0.92596 D50 1.11339 -0.00001 0.00000 -0.00302 -0.00302 1.11038 D51 -3.05551 -0.00016 0.00000 -0.00371 -0.00371 -3.05922 D52 1.11116 -0.00001 0.00000 -0.00114 -0.00114 1.11003 D53 -3.13484 0.00001 0.00000 -0.00199 -0.00198 -3.13682 D54 -1.02056 -0.00014 0.00000 -0.00268 -0.00268 -1.02324 D55 -0.75081 0.00005 0.00000 0.01331 0.01332 -0.73749 D56 1.38198 0.00010 0.00000 0.01435 0.01435 1.39633 D57 -2.87921 -0.00001 0.00000 0.01227 0.01227 -2.86694 D58 -2.88520 0.00003 0.00000 0.01221 0.01222 -2.87298 D59 -0.75241 0.00008 0.00000 0.01325 0.01325 -0.73916 D60 1.26958 -0.00003 0.00000 0.01117 0.01118 1.28076 D61 1.36175 -0.00001 0.00000 0.01340 0.01341 1.37516 D62 -2.78864 0.00004 0.00000 0.01444 0.01444 -2.77421 D63 -0.76665 -0.00007 0.00000 0.01236 0.01236 -0.75429 D64 2.52871 -0.00014 0.00000 0.01054 0.01053 2.53923 D65 -1.73253 -0.00020 0.00000 0.01141 0.01140 -1.72113 D66 0.38772 -0.00020 0.00000 0.01229 0.01228 0.40000 D67 -1.63397 0.00007 0.00000 0.01572 0.01571 -1.61826 D68 0.38798 0.00001 0.00000 0.01659 0.01659 0.40457 D69 2.50823 0.00001 0.00000 0.01747 0.01747 2.52570 D70 0.42176 0.00001 0.00000 0.01598 0.01597 0.43773 D71 2.44371 -0.00005 0.00000 0.01685 0.01685 2.46055 D72 -1.71923 -0.00005 0.00000 0.01773 0.01773 -1.70150 D73 1.20146 -0.00008 0.00000 -0.01934 -0.01935 1.18211 D74 -3.05995 -0.00007 0.00000 -0.01843 -0.01843 -3.07838 D75 -0.91059 -0.00023 0.00000 -0.01891 -0.01891 -0.92950 D76 -0.94307 0.00002 0.00000 -0.01666 -0.01666 -0.95973 D77 1.07871 0.00003 0.00000 -0.01575 -0.01575 1.06296 D78 -3.05512 -0.00013 0.00000 -0.01623 -0.01623 -3.07134 D79 -2.96514 0.00009 0.00000 -0.01747 -0.01748 -2.98262 D80 -0.94336 0.00009 0.00000 -0.01656 -0.01657 -0.95993 D81 1.20600 -0.00006 0.00000 -0.01704 -0.01705 1.18896 D82 0.30135 -0.00002 0.00000 0.01204 0.01202 0.31337 D83 2.44296 0.00009 0.00000 0.01447 0.01445 2.45741 D84 -1.80075 0.00010 0.00000 0.01624 0.01623 -1.78452 D85 -1.81525 -0.00010 0.00000 0.01306 0.01305 -1.80219 D86 0.32637 0.00001 0.00000 0.01548 0.01548 0.34185 D87 2.36584 0.00002 0.00000 0.01726 0.01726 2.38310 D88 2.44809 -0.00012 0.00000 0.01196 0.01195 2.46004 D89 -1.69348 -0.00001 0.00000 0.01439 0.01438 -1.67911 D90 0.34599 0.00000 0.00000 0.01616 0.01616 0.36215 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.032231 0.001800 NO RMS Displacement 0.008930 0.001200 NO Predicted change in Energy=-3.149166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623548 0.328248 0.538528 2 6 0 0.721532 0.400369 0.900071 3 6 0 -1.144286 -0.875030 1.039473 4 1 0 -0.914837 -1.255887 2.030070 5 6 0 1.165263 -0.941095 1.145924 6 1 0 1.727859 -1.190960 2.033370 7 6 0 -1.372705 1.245886 -0.370867 8 1 0 -1.476369 2.241069 0.106085 9 1 0 -0.782317 1.411250 -1.295543 10 6 0 -2.759720 0.682677 -0.724488 11 1 0 -3.153431 1.187665 -1.624612 12 1 0 -3.471136 0.905551 0.093783 13 6 0 -2.697690 -0.834983 -0.952203 14 1 0 -3.679948 -1.211304 -1.289168 15 1 0 -1.982091 -1.056633 -1.767533 16 6 0 -2.263125 -1.569504 0.327983 17 1 0 -3.131182 -1.672315 1.012555 18 1 0 -1.951695 -2.605569 0.080649 19 6 0 1.798235 1.391096 0.664347 20 1 0 2.253318 1.761786 1.600285 21 1 0 1.417505 2.276578 0.125399 22 6 0 2.867892 0.634079 -0.188095 23 1 0 3.334114 1.340234 -0.896122 24 1 0 3.669959 0.285994 0.488793 25 6 0 2.322577 -0.583777 -0.977653 26 1 0 1.641972 -0.210748 -1.765945 27 1 0 3.161955 -1.083322 -1.489841 28 6 0 1.539551 -1.638081 -0.124853 29 1 0 0.672412 -2.003285 -0.702491 30 1 0 2.170524 -2.519489 0.082305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394688 0.000000 3 C 1.403563 2.264366 0.000000 4 H 2.195228 2.588008 1.085809 0.000000 5 C 2.275962 1.434178 2.312945 2.282022 0.000000 6 H 3.173588 2.197587 3.055628 2.643496 1.080049 7 C 1.493417 2.591526 2.557248 3.497571 3.677611 8 H 2.138504 2.974787 3.269796 4.030600 4.264464 9 H 2.135865 2.846781 3.287917 4.265077 3.909905 10 C 2.506803 3.852013 2.854406 3.840470 4.641182 11 H 3.437743 4.691395 3.922845 4.933451 5.555052 12 H 2.939360 4.299276 3.078803 3.867258 5.100324 13 C 2.806680 4.080208 2.526151 3.499954 4.397250 14 H 3.879726 5.173324 3.459079 4.320320 5.429434 15 H 3.013546 4.067991 2.934993 3.949750 4.290388 16 C 2.516745 3.621583 1.496768 2.193931 3.580192 17 H 3.242711 4.376309 2.141061 2.474052 4.360265 18 H 3.252830 4.105272 2.136824 2.587848 3.690625 19 C 2.647736 1.482023 3.732891 4.028955 2.464078 20 H 3.385072 2.165669 4.337167 4.396393 2.948876 21 H 2.851765 2.145845 4.163044 4.641756 3.385043 22 C 3.579339 2.417765 4.458913 4.775067 2.675766 23 H 4.329599 3.306847 5.358170 5.775468 3.752110 24 H 4.294003 2.979169 4.982788 5.076740 2.865496 25 C 3.436604 2.656640 4.021538 4.469785 2.444715 26 H 3.276231 2.885881 4.009347 4.694604 3.039677 27 H 4.520713 3.724068 4.998452 5.388858 3.309723 28 C 2.997586 2.423820 3.023389 3.288432 1.496915 29 H 2.942055 2.889320 2.758222 3.247284 2.188102 30 H 4.015542 3.360638 3.822091 3.861338 2.152478 6 7 8 9 10 6 H 0.000000 7 C 4.618665 0.000000 8 H 5.075464 1.108431 0.000000 9 H 4.914686 1.109473 1.770556 0.000000 10 C 5.590587 1.538201 2.182986 2.183357 0.000000 11 H 6.547188 2.178589 2.630115 2.404258 1.104647 12 H 5.931855 2.176038 2.400595 3.068503 1.106957 13 C 5.350314 2.534473 3.474723 2.971885 1.535902 14 H 6.346972 3.493484 4.326820 3.908209 2.180102 15 H 5.313064 2.761091 3.826362 2.784364 2.172061 16 C 4.356558 3.034413 3.897268 3.703178 2.535078 17 H 4.988391 3.677226 4.344499 4.511414 2.949794 18 H 4.399245 3.920816 4.869957 4.404110 3.480475 19 C 2.923386 3.338804 3.428869 3.240497 4.817226 20 H 3.030243 4.159282 4.046345 4.209961 5.630239 21 H 3.969948 3.015605 2.894156 2.758094 4.551047 22 C 3.092789 4.288400 4.641289 3.892873 5.653326 23 H 4.191529 4.736975 4.995665 4.136373 6.131611 24 H 2.887708 5.204696 5.518467 4.926745 6.555164 25 C 3.128677 4.167849 4.856566 3.704262 5.243829 26 H 3.924663 3.627161 4.386337 2.954544 4.610610 27 H 3.805421 5.219239 5.925590 4.670966 6.226617 28 C 2.212081 4.105974 4.919036 4.007494 4.922317 29 H 3.042824 3.853517 4.825516 3.758590 4.358257 30 H 2.401582 5.190172 5.996942 5.105726 5.933977 11 12 13 14 15 11 H 0.000000 12 H 1.770143 0.000000 13 C 2.179665 2.172962 0.000000 14 H 2.478869 2.537170 1.104533 0.000000 15 H 2.535613 3.087381 1.107237 1.770727 0.000000 16 C 3.493888 2.764062 1.538585 2.179649 2.175593 17 H 3.890324 2.757735 2.179292 2.410727 3.070564 18 H 4.329053 3.825811 2.181345 2.609067 2.411619 19 C 5.458911 5.322365 5.270864 6.371749 5.118231 20 H 6.321590 5.980975 6.145802 7.238221 6.101178 21 H 5.014152 5.077354 5.270471 6.336429 5.123547 22 C 6.215012 6.351097 5.806696 6.891445 5.373591 23 H 6.530100 6.890594 6.412283 7.474081 5.896301 24 H 7.199870 7.178797 6.624199 7.708708 6.232121 25 C 5.791651 6.077268 5.026613 6.043272 4.402009 26 H 4.997141 5.554150 4.459205 5.436106 3.721472 27 H 6.712648 7.103618 5.889497 6.846042 5.151606 28 C 5.679630 5.623598 4.391319 5.364786 3.929179 29 H 5.066511 5.124878 3.575594 4.462562 3.012782 30 H 6.708282 6.599952 5.254263 6.149822 4.775570 16 17 18 19 20 16 C 0.000000 17 H 1.110285 0.000000 18 H 1.109771 1.769350 0.000000 19 C 5.037156 5.814196 5.511443 0.000000 20 H 5.754520 6.413369 6.250217 1.104758 0.000000 21 H 5.327328 6.088624 5.932020 1.104309 1.771689 22 C 5.607981 6.538341 5.813430 1.563297 2.201755 23 H 6.426048 7.383667 6.668075 2.190108 2.752793 24 H 6.218538 7.096817 6.334881 2.180692 2.328142 25 C 4.868779 5.906719 4.845312 2.621301 3.486004 26 H 4.634709 5.713075 4.696756 2.914900 3.949194 27 H 5.742156 6.797976 5.561753 3.552886 4.297573 28 C 3.830157 4.807350 3.628645 3.140966 3.878745 29 H 3.141245 4.185481 2.803925 3.828517 4.688049 30 H 4.540933 5.448959 4.123119 3.971151 4.543174 21 22 23 24 25 21 H 0.000000 22 C 2.213527 0.000000 23 H 2.365086 1.103322 0.000000 24 H 3.027875 1.105736 1.772626 0.000000 25 C 3.196483 1.550465 2.175241 2.173109 0.000000 26 H 3.132787 2.169384 2.454686 3.073000 1.106245 27 H 4.115949 2.174967 2.501153 2.459286 1.102922 28 C 3.924548 2.632718 3.561696 2.935518 1.565873 29 H 4.422419 3.469932 4.277998 3.955407 2.194029 30 H 4.855012 3.241053 4.148340 3.206910 2.212151 26 27 28 29 30 26 H 0.000000 27 H 1.774252 0.000000 28 C 2.177373 2.191608 0.000000 29 H 2.298731 2.768407 1.104070 0.000000 30 H 3.004276 2.348862 1.103594 1.768251 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 -0.506461 0.463001 0.589622 2 6 0 0.864075 0.393042 0.838397 3 6 0 -1.084139 -0.750388 0.994550 4 1 0 -0.810341 -1.262796 1.911858 5 6 0 1.213299 -0.996968 0.891151 6 1 0 1.820859 -1.391625 1.692165 7 6 0 -1.245922 1.535071 -0.141240 8 1 0 -1.229486 2.470896 0.452545 9 1 0 -0.717851 1.766437 -1.089154 10 6 0 -2.698072 1.120901 -0.434131 11 1 0 -3.117754 1.757364 -1.233521 12 1 0 -3.322618 1.295504 0.462982 13 6 0 -2.779586 -0.359041 -0.836773 14 1 0 -3.812863 -0.619678 -1.127290 15 1 0 -2.150555 -0.533089 -1.731201 16 6 0 -2.308619 -1.271246 0.309227 17 1 0 -3.126128 -1.391684 1.050784 18 1 0 -2.104095 -2.290186 -0.080032 19 6 0 1.997253 1.323686 0.623446 20 1 0 2.553043 1.545493 1.552095 21 1 0 1.650083 2.292705 0.223480 22 6 0 2.930927 0.598178 -0.399192 23 1 0 3.397215 1.348117 -1.060621 24 1 0 3.751862 0.114012 0.161433 25 6 0 2.226928 -0.473373 -1.271032 26 1 0 1.520035 0.039968 -1.949679 27 1 0 2.979635 -0.967887 -1.907684 28 6 0 1.428423 -1.562251 -0.478131 29 1 0 0.491658 -1.791466 -1.015626 30 1 0 1.998662 -2.505768 -0.427898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7278487 0.6695206 0.5994924 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 416.7972656846 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000503 -0.000487 -0.000229 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) = 0.903773458766E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0021 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 -0.000028908 -0.000727727 0.000767502 2 6 0.000323541 -0.000912542 0.000370983 3 6 -0.000151011 0.000903505 -0.000945082 4 1 -0.000061531 -0.000037233 -0.000108345 5 6 -0.000342862 0.000778560 -0.000097887 6 1 0.000043006 0.000039654 -0.000070592 7 6 0.000027816 0.000023215 0.000044900 8 1 0.000084343 0.000038604 -0.000004948 9 1 -0.000063435 -0.000031485 -0.000039250 10 6 -0.000127165 0.000031368 -0.000093609 11 1 -0.000030273 0.000028071 0.000009849 12 1 -0.000065138 -0.000002469 0.000013962 13 6 0.000287839 -0.000067969 -0.000074856 14 1 -0.000019225 -0.000008247 0.000068797 15 1 -0.000042887 0.000009932 -0.000016622 16 6 -0.000138619 -0.000138783 0.000467932 17 1 0.000039290 -0.000034874 0.000006461 18 1 -0.000092314 -0.000018679 -0.000086931 19 6 0.000007826 -0.000114447 -0.000228262 20 1 -0.000024835 -0.000005763 0.000018623 21 1 0.000034732 0.000005213 0.000004504 22 6 0.000098699 0.000099856 -0.000024476 23 1 -0.000023415 0.000008194 -0.000004440 24 1 0.000048600 0.000021543 -0.000017164 25 6 -0.000099285 -0.000004695 -0.000057491 26 1 0.000068733 -0.000052133 -0.000064624 27 1 0.000042577 -0.000027278 0.000101981 28 6 0.000134385 0.000186803 0.000138624 29 1 0.000047803 0.000006519 -0.000001951 30 1 0.000021713 0.000003286 -0.000077588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945082 RMS 0.000243210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784974 RMS 0.000144942 Search for a saddle point. Step number 47 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03040 -0.00019 0.00122 0.00260 0.00378 Eigenvalues --- 0.01133 0.01454 0.01729 0.02050 0.02413 Eigenvalues --- 0.02795 0.03018 0.03063 0.03085 0.03163 Eigenvalues --- 0.03178 0.03267 0.03374 0.03409 0.03502 Eigenvalues --- 0.03660 0.04219 0.04285 0.04510 0.04626 Eigenvalues --- 0.05538 0.06053 0.06599 0.06714 0.06850 Eigenvalues --- 0.06871 0.07097 0.07347 0.07364 0.07458 Eigenvalues --- 0.07624 0.07749 0.07978 0.08884 0.09315 Eigenvalues --- 0.09616 0.09640 0.10023 0.11226 0.12975 Eigenvalues --- 0.13811 0.15008 0.16057 0.16524 0.17123 Eigenvalues --- 0.17860 0.23542 0.24274 0.24650 0.24733 Eigenvalues --- 0.25069 0.25284 0.25385 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25637 0.26362 Eigenvalues --- 0.26405 0.27199 0.27464 0.27562 0.30865 Eigenvalues --- 0.31672 0.32196 0.33064 0.34749 0.34814 Eigenvalues --- 0.35340 0.35633 0.41494 0.41976 0.42314 Eigenvalues --- 0.49344 0.51344 0.68162 1.42527 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D6 D9 1 0.37449 0.27814 -0.23566 0.22629 -0.22200 D10 D16 D28 D18 D30 1 -0.21796 0.20887 -0.20081 0.19895 -0.18863 RFO step: Lambda0=4.042303884D-06 Lambda=-1.99430553D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06927411 RMS(Int)= 0.00233952 Iteration 2 RMS(Cart)= 0.00304242 RMS(Int)= 0.00046824 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00046823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 0.00037 0.00000 0.00057 0.00057 2.63615 R2 2.65235 -0.00068 0.00000 -0.00820 -0.00789 2.64446 R3 2.82215 0.00015 0.00000 0.00185 0.00184 2.82399 R4 2.71020 -0.00078 0.00000 -0.01041 -0.01019 2.70001 R5 2.80062 0.00017 0.00000 0.00521 0.00546 2.80608 R6 2.05188 -0.00010 0.00000 0.00120 0.00120 2.05308 R7 2.82848 -0.00004 0.00000 -0.00015 -0.00002 2.82846 R8 2.04100 -0.00004 0.00000 0.00016 0.00016 2.04115 R9 2.82876 0.00007 0.00000 0.00626 0.00645 2.83521 R10 2.09463 0.00002 0.00000 -0.00151 -0.00151 2.09313 R11 2.09660 -0.00001 0.00000 0.00061 0.00061 2.09721 R12 2.90678 0.00014 0.00000 0.00200 0.00161 2.90839 R13 2.08748 0.00002 0.00000 -0.00061 -0.00061 2.08687 R14 2.09185 0.00005 0.00000 0.00095 0.00095 2.09280 R15 2.90243 0.00002 0.00000 0.00243 0.00257 2.90501 R16 2.08726 0.00000 0.00000 0.00117 0.00117 2.08844 R17 2.09237 -0.00002 0.00000 -0.00173 -0.00173 2.09065 R18 2.90750 -0.00006 0.00000 0.00295 0.00279 2.91029 R19 2.09813 -0.00002 0.00000 -0.00229 -0.00229 2.09585 R20 2.09716 0.00001 0.00000 -0.00010 -0.00010 2.09706 R21 2.08769 0.00000 0.00000 -0.00050 -0.00050 2.08719 R22 2.08684 -0.00001 0.00000 0.00067 0.00067 2.08751 R23 2.95420 -0.00008 0.00000 -0.00279 -0.00291 2.95130 R24 2.08498 0.00000 0.00000 -0.00133 -0.00133 2.08365 R25 2.08954 0.00002 0.00000 0.00020 0.00020 2.08973 R26 2.92995 -0.00008 0.00000 -0.00282 -0.00314 2.92681 R27 2.09050 -0.00001 0.00000 -0.00030 -0.00030 2.09020 R28 2.08422 0.00000 0.00000 -0.00067 -0.00067 2.08355 R29 2.95907 -0.00007 0.00000 -0.00398 -0.00418 2.95490 R30 2.08639 -0.00004 0.00000 -0.00324 -0.00324 2.08315 R31 2.08549 0.00000 0.00000 0.00187 0.00187 2.08736 A1 1.88560 0.00071 0.00000 0.00111 0.00189 1.88749 A2 2.22670 -0.00035 0.00000 0.00913 0.00981 2.23651 A3 2.16276 -0.00035 0.00000 -0.01190 -0.01345 2.14931 A4 1.86969 0.00060 0.00000 -0.01027 -0.01037 1.85931 A5 2.33783 -0.00044 0.00000 -0.01350 -0.01342 2.32442 A6 2.01282 -0.00016 0.00000 0.01437 0.01397 2.02678 A7 2.15067 -0.00018 0.00000 -0.00290 -0.00216 2.14851 A8 2.10070 0.00054 0.00000 0.02090 0.01942 2.12012 A9 2.01405 -0.00036 0.00000 -0.02079 -0.02017 1.99388 A10 2.11579 -0.00001 0.00000 0.00093 0.00113 2.11692 A11 1.94695 0.00011 0.00000 0.00630 0.00553 1.95248 A12 2.04832 -0.00014 0.00000 -0.01396 -0.01359 2.03472 A13 1.91407 -0.00005 0.00000 0.00469 0.00533 1.91940 A14 1.90938 0.00000 0.00000 0.00115 0.00193 1.91132 A15 1.94695 0.00010 0.00000 -0.00898 -0.01137 1.93557 A16 1.84894 0.00001 0.00000 0.00068 0.00038 1.84932 A17 1.92126 -0.00002 0.00000 0.00995 0.01079 1.93205 A18 1.92070 -0.00004 0.00000 -0.00697 -0.00648 1.91422 A19 1.91912 0.00003 0.00000 0.00241 0.00333 1.92246 A20 1.91331 0.00000 0.00000 0.00387 0.00374 1.91705 A21 1.93849 -0.00001 0.00000 -0.01007 -0.01139 1.92710 A22 1.85589 -0.00002 0.00000 -0.00081 -0.00103 1.85486 A23 1.92336 0.00003 0.00000 0.00404 0.00429 1.92765 A24 1.91187 -0.00003 0.00000 0.00103 0.00157 1.91344 A25 1.92407 -0.00001 0.00000 -0.00417 -0.00401 1.92007 A26 1.91037 0.00006 0.00000 -0.00056 0.00001 1.91038 A27 1.93882 -0.00009 0.00000 0.00930 0.00802 1.94684 A28 1.85657 -0.00001 0.00000 0.00026 0.00006 1.85663 A29 1.92023 0.00001 0.00000 -0.00882 -0.00790 1.91233 A30 1.91196 0.00004 0.00000 0.00364 0.00348 1.91544 A31 1.96616 -0.00020 0.00000 0.00010 -0.00186 1.96430 A32 1.91166 0.00006 0.00000 0.00112 0.00196 1.91361 A33 1.90640 0.00013 0.00000 0.00196 0.00233 1.90873 A34 1.91389 0.00011 0.00000 0.00366 0.00407 1.91796 A35 1.91720 -0.00005 0.00000 -0.00724 -0.00654 1.91066 A36 1.84457 -0.00004 0.00000 0.00042 0.00016 1.84474 A37 1.97016 -0.00010 0.00000 0.00210 0.00239 1.97255 A38 1.94247 -0.00004 0.00000 -0.00536 -0.00525 1.93723 A39 1.83394 0.00023 0.00000 0.00378 0.00306 1.83700 A40 1.86130 0.00003 0.00000 -0.00078 -0.00088 1.86042 A41 1.92046 -0.00011 0.00000 0.00371 0.00368 1.92414 A42 1.93699 -0.00002 0.00000 -0.00346 -0.00303 1.93396 A43 1.90617 0.00010 0.00000 0.00700 0.00748 1.91365 A44 1.89121 -0.00005 0.00000 0.00469 0.00473 1.89594 A45 2.00137 -0.00008 0.00000 -0.02364 -0.02451 1.97686 A46 1.86273 -0.00002 0.00000 0.00025 0.00006 1.86279 A47 1.90134 0.00002 0.00000 0.00889 0.00924 1.91058 A48 1.89609 0.00004 0.00000 0.00423 0.00436 1.90046 A49 1.89062 0.00013 0.00000 0.00251 0.00292 1.89353 A50 1.90137 -0.00004 0.00000 0.00785 0.00821 1.90958 A51 2.01241 -0.00014 0.00000 -0.01825 -0.01957 1.99284 A52 1.86506 -0.00002 0.00000 0.00073 0.00050 1.86557 A53 1.88333 -0.00001 0.00000 0.00524 0.00542 1.88875 A54 1.90554 0.00009 0.00000 0.00308 0.00369 1.90923 A55 1.84822 0.00015 0.00000 0.00988 0.00878 1.85700 A56 1.98426 -0.00007 0.00000 0.00441 0.00461 1.98888 A57 1.93422 0.00005 0.00000 -0.01112 -0.01076 1.92346 A58 1.90765 -0.00002 0.00000 0.00454 0.00468 1.91234 A59 1.93272 -0.00013 0.00000 -0.00932 -0.00889 1.92382 A60 1.85779 0.00001 0.00000 0.00120 0.00107 1.85887 D1 0.39294 -0.00002 0.00000 -0.00768 -0.00786 0.38508 D2 3.12856 0.00000 0.00000 -0.03311 -0.03322 3.09534 D3 -2.61496 -0.00003 0.00000 0.00698 0.00708 -2.60788 D4 0.12066 -0.00002 0.00000 -0.01845 -0.01828 0.10239 D5 0.73173 -0.00005 0.00000 0.02523 0.02497 0.75670 D6 -2.62068 -0.00006 0.00000 0.00652 0.00609 -2.61459 D7 -2.53751 -0.00004 0.00000 0.01317 0.01305 -2.52445 D8 0.39327 -0.00005 0.00000 -0.00554 -0.00583 0.38744 D9 -1.19622 0.00014 0.00000 0.10469 0.10434 -1.09188 D10 0.82461 0.00012 0.00000 0.10881 0.10893 0.93355 D11 2.95382 0.00013 0.00000 0.09486 0.09466 3.04849 D12 2.09871 0.00005 0.00000 0.12025 0.11989 2.21860 D13 -2.16364 0.00003 0.00000 0.12436 0.12448 -2.03916 D14 -0.03443 0.00004 0.00000 0.11041 0.11021 0.07578 D15 -2.31032 -0.00001 0.00000 0.00685 0.00656 -2.30376 D16 1.44540 0.00009 0.00000 0.02230 0.02218 1.46757 D17 1.15126 0.00009 0.00000 0.03302 0.03303 1.18428 D18 -1.37621 0.00020 0.00000 0.04847 0.04864 -1.32756 D19 2.15239 -0.00014 0.00000 -0.01056 -0.01049 2.14190 D20 0.06008 -0.00008 0.00000 -0.00719 -0.00728 0.05280 D21 -2.03779 -0.00017 0.00000 -0.00245 -0.00268 -2.04048 D22 -1.41993 0.00000 0.00000 -0.04232 -0.04251 -1.46244 D23 2.77095 0.00006 0.00000 -0.03896 -0.03931 2.73164 D24 0.67307 -0.00003 0.00000 -0.03421 -0.03470 0.63837 D25 0.02078 0.00004 0.00000 -0.09938 -0.09955 -0.07877 D26 -2.11430 0.00000 0.00000 -0.10495 -0.10490 -2.21920 D27 2.15632 -0.00006 0.00000 -0.10716 -0.10749 2.04882 D28 2.96735 0.00004 0.00000 -0.11507 -0.11527 2.85208 D29 0.83228 0.00000 0.00000 -0.12064 -0.12062 0.71166 D30 -1.18029 -0.00006 0.00000 -0.12285 -0.12321 -1.30350 D31 0.72588 0.00003 0.00000 -0.06260 -0.06286 0.66302 D32 -1.36878 0.00000 0.00000 -0.07741 -0.07742 -1.44620 D33 2.82279 -0.00001 0.00000 -0.07395 -0.07418 2.74860 D34 -1.82755 0.00009 0.00000 -0.05317 -0.05330 -1.88085 D35 2.36097 0.00005 0.00000 -0.06798 -0.06787 2.29311 D36 0.26935 0.00005 0.00000 -0.06452 -0.06463 0.20473 D37 -2.82396 -0.00003 0.00000 -0.10181 -0.10194 -2.92590 D38 1.42486 -0.00002 0.00000 -0.10450 -0.10484 1.32002 D39 -0.69035 0.00002 0.00000 -0.10182 -0.10190 -0.79225 D40 1.33022 -0.00002 0.00000 -0.10860 -0.10842 1.22180 D41 -0.70414 -0.00001 0.00000 -0.11128 -0.11132 -0.81547 D42 -2.81936 0.00003 0.00000 -0.10861 -0.10838 -2.92774 D43 -0.70129 0.00001 0.00000 -0.11118 -0.11138 -0.81267 D44 -2.73566 0.00001 0.00000 -0.11387 -0.11428 -2.84994 D45 1.43231 0.00006 0.00000 -0.11119 -0.11134 1.32098 D46 -3.05711 -0.00007 0.00000 0.00032 -0.00039 -3.05749 D47 -1.02077 -0.00005 0.00000 -0.00213 -0.00262 -1.02339 D48 1.09282 -0.00002 0.00000 0.00805 0.00698 1.09980 D49 -0.92596 -0.00003 0.00000 -0.00067 -0.00094 -0.92690 D50 1.11038 0.00000 0.00000 -0.00311 -0.00318 1.10720 D51 -3.05922 0.00003 0.00000 0.00707 0.00643 -3.05279 D52 1.11003 -0.00005 0.00000 0.00131 0.00125 1.11128 D53 -3.13682 -0.00003 0.00000 -0.00113 -0.00098 -3.13781 D54 -1.02324 0.00001 0.00000 0.00905 0.00862 -1.01461 D55 -0.73749 -0.00007 0.00000 0.09369 0.09341 -0.64408 D56 1.39633 -0.00005 0.00000 0.09783 0.09757 1.49390 D57 -2.86694 -0.00007 0.00000 0.09630 0.09635 -2.77059 D58 -2.87298 -0.00001 0.00000 0.09874 0.09853 -2.77445 D59 -0.73916 0.00001 0.00000 0.10289 0.10270 -0.63646 D60 1.28076 0.00000 0.00000 0.10135 0.10148 1.38223 D61 1.37516 -0.00003 0.00000 0.10141 0.10101 1.47617 D62 -2.77421 -0.00001 0.00000 0.10555 0.10518 -2.66903 D63 -0.75429 -0.00002 0.00000 0.10402 0.10396 -0.65033 D64 2.53923 0.00005 0.00000 0.05763 0.05756 2.59679 D65 -1.72113 0.00005 0.00000 0.06427 0.06435 -1.65678 D66 0.40000 0.00001 0.00000 0.05734 0.05712 0.45712 D67 -1.61826 0.00001 0.00000 0.06440 0.06428 -1.55397 D68 0.40457 0.00002 0.00000 0.07105 0.07107 0.47564 D69 2.52570 -0.00002 0.00000 0.06412 0.06385 2.58954 D70 0.43773 -0.00003 0.00000 0.06363 0.06363 0.50135 D71 2.46055 -0.00003 0.00000 0.07028 0.07041 2.53097 D72 -1.70150 -0.00007 0.00000 0.06335 0.06319 -1.63831 D73 1.18211 0.00012 0.00000 -0.08696 -0.08681 1.09530 D74 -3.07838 0.00015 0.00000 -0.08054 -0.08016 3.12464 D75 -0.92950 0.00014 0.00000 -0.08339 -0.08294 -1.01244 D76 -0.95973 0.00004 0.00000 -0.08630 -0.08633 -1.04607 D77 1.06296 0.00007 0.00000 -0.07988 -0.07969 0.98327 D78 -3.07134 0.00005 0.00000 -0.08273 -0.08247 3.12937 D79 -2.98262 0.00003 0.00000 -0.09372 -0.09391 -3.07653 D80 -0.95993 0.00006 0.00000 -0.08729 -0.08727 -1.04719 D81 1.18896 0.00005 0.00000 -0.09015 -0.09004 1.09891 D82 0.31337 0.00011 0.00000 0.08148 0.08149 0.39486 D83 2.45741 0.00010 0.00000 0.09527 0.09514 2.55255 D84 -1.78452 0.00003 0.00000 0.09401 0.09404 -1.69048 D85 -1.80219 0.00004 0.00000 0.08645 0.08666 -1.71554 D86 0.34185 0.00003 0.00000 0.10024 0.10030 0.44215 D87 2.38310 -0.00004 0.00000 0.09898 0.09920 2.48230 D88 2.46004 0.00003 0.00000 0.08112 0.08112 2.54116 D89 -1.67911 0.00001 0.00000 0.09491 0.09477 -1.58434 D90 0.36215 -0.00005 0.00000 0.09365 0.09367 0.45581 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.253946 0.001800 NO RMS Displacement 0.069414 0.001200 NO Predicted change in Energy=-8.450000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614984 0.330116 0.512667 2 6 0 0.722467 0.406369 0.901778 3 6 0 -1.142481 -0.871413 0.998838 4 1 0 -0.950175 -1.240837 2.002286 5 6 0 1.147501 -0.932919 1.160765 6 1 0 1.683305 -1.186771 2.063626 7 6 0 -1.356681 1.228802 -0.422992 8 1 0 -1.383895 2.258768 -0.016441 9 1 0 -0.808584 1.295161 -1.385712 10 6 0 -2.782031 0.704917 -0.673203 11 1 0 -3.240360 1.240422 -1.523319 12 1 0 -3.420025 0.916178 0.207025 13 6 0 -2.757586 -0.808451 -0.942092 14 1 0 -3.770874 -1.162143 -1.205743 15 1 0 -2.116474 -1.016550 -1.819371 16 6 0 -2.239309 -1.591472 0.278585 17 1 0 -3.074795 -1.794509 0.979146 18 1 0 -1.873223 -2.586687 -0.048524 19 6 0 1.799477 1.396778 0.648582 20 1 0 2.232076 1.811108 1.576534 21 1 0 1.418839 2.255449 0.067134 22 6 0 2.889901 0.621138 -0.156680 23 1 0 3.408215 1.313494 -0.840613 24 1 0 3.650859 0.244238 0.551676 25 6 0 2.321284 -0.572334 -0.963580 26 1 0 1.611059 -0.180723 -1.715678 27 1 0 3.138439 -1.061687 -1.518961 28 6 0 1.574973 -1.636049 -0.093770 29 1 0 0.740942 -2.066451 -0.671983 30 1 0 2.252728 -2.473440 0.150227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394990 0.000000 3 C 1.399388 2.262781 0.000000 4 H 2.190710 2.592709 1.086445 0.000000 5 C 2.263104 1.428784 2.296523 2.281056 0.000000 6 H 3.160467 2.193444 3.036164 2.634750 1.080132 7 C 1.494392 2.598897 2.545267 3.485159 3.667730 8 H 2.142633 2.951485 3.299561 4.063324 4.240359 9 H 2.138372 2.892521 3.239075 4.234367 3.908344 10 C 2.498571 3.853725 2.822882 3.781520 4.635425 11 H 3.444778 4.720248 3.901566 4.881750 5.583999 12 H 2.881865 4.231174 3.001609 3.738426 5.019071 13 C 2.829028 4.121458 2.525814 3.481817 4.437026 14 H 3.890940 5.204997 3.442841 4.272468 5.462904 15 H 3.083243 4.181978 2.985303 4.001952 4.420604 16 C 2.527000 3.626549 1.496757 2.180816 3.561238 17 H 3.283642 4.389653 2.141572 2.422267 4.313132 18 H 3.225809 4.074196 2.138485 2.620907 3.649945 19 C 2.643078 1.484913 3.731285 4.043527 2.472831 20 H 3.380962 2.169679 4.349401 4.429713 2.979741 21 H 2.835814 2.144915 4.147975 4.645542 3.381619 22 C 3.580075 2.421616 4.452306 4.782705 2.680805 23 H 4.357124 3.327468 5.372731 5.796745 3.763338 24 H 4.266886 2.953699 4.941734 5.047696 2.832577 25 C 3.408136 2.644549 3.992268 4.466062 2.453698 26 H 3.190885 2.825836 3.927803 4.637567 3.009088 27 H 4.489188 3.721839 4.970090 5.398893 3.340861 28 C 3.004910 2.426799 3.027048 3.305453 1.500327 29 H 2.997577 2.931196 2.786942 3.270051 2.192977 30 H 4.026792 3.346614 3.848905 3.899746 2.148468 6 7 8 9 10 6 H 0.000000 7 C 4.610832 0.000000 8 H 5.060250 1.107635 0.000000 9 H 4.926198 1.109795 1.770431 0.000000 10 C 5.568477 1.539053 2.191021 2.179576 0.000000 11 H 6.557432 2.181537 2.598879 2.436282 1.104323 12 H 5.823516 2.179919 2.449145 3.082218 1.107461 13 C 5.375777 2.526341 3.485927 2.901825 1.537264 14 H 6.359045 3.486782 4.337596 3.853037 2.178835 15 H 5.435528 2.751139 3.809848 2.691216 2.172583 16 C 4.328632 3.037299 3.955139 3.626225 2.544376 17 H 4.917821 3.749442 4.503264 4.502702 3.010498 18 H 4.366902 3.868462 4.870206 4.241494 3.471428 19 C 2.947977 3.337337 3.364392 3.309178 4.818298 20 H 3.086371 4.149260 3.976583 4.276297 5.605912 21 H 3.988082 2.999623 2.803981 2.827424 4.538673 22 C 3.107115 4.298096 4.578954 3.955201 5.696018 23 H 4.202528 4.783912 4.953496 4.251925 6.222342 24 H 2.864445 5.195652 5.452507 4.974389 6.564650 25 C 3.154129 4.130829 4.758210 3.669033 5.268730 26 H 3.911584 3.530620 4.219985 2.853381 4.601125 27 H 3.868849 5.162711 5.808140 4.599073 6.236037 28 C 2.206341 4.112220 4.891879 3.992800 4.979894 29 H 3.024143 3.914168 4.863351 3.769732 4.482390 30 H 2.375048 5.202211 5.970476 5.092454 6.010722 11 12 13 14 15 11 H 0.000000 12 H 1.769606 0.000000 13 C 2.183753 2.175693 0.000000 14 H 2.480850 2.537405 1.105153 0.000000 15 H 2.538640 3.088845 1.106322 1.770530 0.000000 16 C 3.502654 2.772637 1.540060 2.175602 2.178772 17 H 3.937073 2.839573 2.182679 2.378687 3.058643 18 H 4.323291 3.837703 2.177771 2.639993 2.379160 19 C 5.490133 5.260147 5.306609 6.404327 5.220117 20 H 6.315246 5.884107 6.172706 7.253737 6.199816 21 H 5.026724 5.022731 5.277172 6.342970 5.173328 22 C 6.311205 6.327282 5.878325 6.974708 5.523618 23 H 6.683935 6.919558 6.521507 7.602725 6.075300 24 H 7.265459 7.111097 6.663907 7.755550 6.361885 25 C 5.876332 6.045546 5.084401 6.125432 4.541300 26 H 5.058945 5.496526 4.480797 5.494400 3.821500 27 H 6.781505 7.064307 5.929588 6.917139 5.263686 28 C 5.788362 5.617326 4.491730 5.480799 4.121682 29 H 5.245088 5.194457 3.727629 4.632403 3.253247 30 H 6.838679 6.608544 5.391529 6.312047 5.009168 16 17 18 19 20 16 C 0.000000 17 H 1.109074 0.000000 18 H 1.109717 1.768453 0.000000 19 C 5.037691 5.835419 5.462845 0.000000 20 H 5.766759 6.443619 6.231765 1.104494 0.000000 21 H 5.312774 6.117734 5.856393 1.104664 1.771181 22 C 5.603026 6.534757 5.743622 1.561758 2.202905 23 H 6.448718 7.416241 6.613049 2.193782 2.733774 24 H 6.175637 7.040855 6.236174 2.182970 2.349119 25 C 4.835353 5.863921 4.742240 2.597836 3.484384 26 H 4.559895 5.641242 4.550637 2.848463 3.897655 27 H 5.694912 6.736605 5.441009 3.540496 4.319321 28 C 3.832674 4.774579 3.577124 3.130420 3.886463 29 H 3.164030 4.166537 2.737372 3.854653 4.723852 30 H 4.579600 5.434202 4.132287 3.928407 4.515764 21 22 23 24 25 21 H 0.000000 22 C 2.210223 0.000000 23 H 2.380946 1.102620 0.000000 24 H 3.043299 1.105839 1.772189 0.000000 25 C 3.142155 1.548802 2.180111 2.174985 0.000000 26 H 3.024947 2.169998 2.495635 3.079330 1.106088 27 H 4.059078 2.179331 2.484838 2.501110 1.102568 28 C 3.897952 2.613023 3.552233 2.874262 1.563663 29 H 4.436740 3.479468 4.308923 3.912064 2.194288 30 H 4.802568 3.174365 4.081394 3.082483 2.204421 26 27 28 29 30 26 H 0.000000 27 H 1.774171 0.000000 28 C 2.179418 2.192143 0.000000 29 H 2.324301 2.734029 1.102354 0.000000 30 H 3.024878 2.358754 1.104585 1.768379 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 -0.499181 0.459936 0.570219 2 6 0 0.867981 0.395235 0.839807 3 6 0 -1.077663 -0.754033 0.957423 4 1 0 -0.831877 -1.258339 1.887814 5 6 0 1.205732 -0.991847 0.897689 6 1 0 1.793462 -1.392684 1.710455 7 6 0 -1.243074 1.517210 -0.179449 8 1 0 -1.154433 2.487673 0.347049 9 1 0 -0.774003 1.665794 -1.174205 10 6 0 -2.721390 1.127494 -0.356608 11 1 0 -3.205423 1.795211 -1.091044 12 1 0 -3.264667 1.270163 0.597837 13 6 0 -2.839562 -0.338460 -0.804039 14 1 0 -3.896203 -0.586234 -1.012559 15 1 0 -2.292691 -0.478581 -1.755484 16 6 0 -2.284563 -1.301611 0.261841 17 1 0 -3.071893 -1.533025 1.007900 18 1 0 -2.027184 -2.270799 -0.213451 19 6 0 1.995091 1.333503 0.606907 20 1 0 2.535358 1.597946 1.533237 21 1 0 1.636344 2.282167 0.169164 22 6 0 2.949332 0.591888 -0.382295 23 1 0 3.461778 1.327245 -1.024494 24 1 0 3.734671 0.078179 0.202705 25 6 0 2.222347 -0.449572 -1.268660 26 1 0 1.484904 0.080696 -1.899868 27 1 0 2.948757 -0.920379 -1.951541 28 6 0 1.469562 -1.560144 -0.465548 29 1 0 0.558558 -1.856769 -1.010773 30 1 0 2.096869 -2.465870 -0.386464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7489859 0.6664595 0.5943603 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 416.7802478812 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002854 -0.001652 -0.001683 Ang= -0.42 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) = 0.908719518661E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0021 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 0.002261621 0.004631799 -0.003187915 2 6 -0.003496532 0.006247154 -0.003801328 3 6 0.000488517 -0.006452641 0.004393782 4 1 0.000628212 0.000342907 0.000799498 5 6 0.002024214 -0.005915847 0.000503068 6 1 -0.000261893 0.000062661 0.000707726 7 6 -0.000369625 0.000233165 0.000321539 8 1 -0.000520037 -0.000207699 0.000063420 9 1 0.000401688 0.000184731 0.000276246 10 6 0.000729700 -0.000261068 0.000251429 11 1 0.000177304 -0.000231837 -0.000084498 12 1 0.000331506 0.000016624 -0.000168830 13 6 -0.001658352 0.000190524 0.000214494 14 1 0.000057067 0.000080412 -0.000360339 15 1 0.000209642 -0.000044845 0.000037903 16 6 0.000429804 0.001843551 -0.001737931 17 1 -0.000265647 0.000148549 -0.000050494 18 1 0.000273834 -0.000219233 0.000378712 19 6 -0.000082841 0.000422659 0.001660145 20 1 0.000027586 -0.000206926 0.000035036 21 1 -0.000047864 0.000077575 0.000136708 22 6 -0.000975914 0.000129886 -0.000104642 23 1 -0.000292620 0.000137336 -0.000072344 24 1 0.000118701 0.000142769 -0.000182631 25 6 0.000662413 -0.000493579 0.000292135 26 1 0.000103525 -0.000125157 -0.000323568 27 1 0.000105054 -0.000048823 0.000173002 28 6 -0.000166581 -0.000345343 0.000060383 29 1 -0.000507185 0.000052949 -0.000170658 30 1 -0.000385299 -0.000392251 -0.000060046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452641 RMS 0.001571658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005659739 RMS 0.000813731 Search for a saddle point. Step number 48 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03215 0.00092 0.00155 0.00220 0.00379 Eigenvalues --- 0.01134 0.01436 0.01724 0.02021 0.02417 Eigenvalues --- 0.02798 0.03018 0.03063 0.03086 0.03164 Eigenvalues --- 0.03180 0.03274 0.03375 0.03416 0.03505 Eigenvalues --- 0.03670 0.04225 0.04295 0.04510 0.04631 Eigenvalues --- 0.05539 0.06052 0.06601 0.06715 0.06851 Eigenvalues --- 0.06874 0.07100 0.07348 0.07366 0.07469 Eigenvalues --- 0.07625 0.07837 0.07978 0.08884 0.09317 Eigenvalues --- 0.09627 0.09645 0.10049 0.11252 0.13007 Eigenvalues --- 0.14033 0.15089 0.16038 0.16537 0.17155 Eigenvalues --- 0.17881 0.23553 0.24282 0.24650 0.24730 Eigenvalues --- 0.25075 0.25275 0.25386 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25632 0.26362 Eigenvalues --- 0.26410 0.27215 0.27471 0.27567 0.30875 Eigenvalues --- 0.31683 0.32179 0.33369 0.34753 0.34830 Eigenvalues --- 0.35364 0.35622 0.41514 0.41942 0.42377 Eigenvalues --- 0.49415 0.51333 0.68176 1.42242 Eigenvectors required to have negative eigenvalues: D5 D7 D11 D28 D6 1 -0.37044 -0.28436 0.21557 0.21386 -0.21154 D16 D9 D18 D30 D10 1 -0.21131 0.20232 -0.20053 0.19897 0.19809 RFO step: Lambda0=1.783489362D-04 Lambda=-9.11323637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03624449 RMS(Int)= 0.00062836 Iteration 2 RMS(Cart)= 0.00078997 RMS(Int)= 0.00016761 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63615 -0.00338 0.00000 -0.00122 -0.00122 2.63493 R2 2.64446 0.00467 0.00000 0.00601 0.00610 2.65056 R3 2.82399 -0.00067 0.00000 -0.00167 -0.00168 2.82231 R4 2.70001 0.00566 0.00000 0.00968 0.00981 2.70982 R5 2.80608 -0.00109 0.00000 -0.00468 -0.00452 2.80156 R6 2.05308 0.00073 0.00000 -0.00064 -0.00064 2.05244 R7 2.82846 0.00030 0.00000 0.00034 0.00041 2.82887 R8 2.04115 0.00045 0.00000 0.00002 0.00002 2.04117 R9 2.83521 -0.00027 0.00000 -0.00527 -0.00518 2.83003 R10 2.09313 -0.00016 0.00000 0.00058 0.00058 2.09371 R11 2.09721 -0.00003 0.00000 -0.00023 -0.00023 2.09698 R12 2.90839 -0.00061 0.00000 -0.00182 -0.00195 2.90644 R13 2.08687 -0.00012 0.00000 0.00028 0.00028 2.08715 R14 2.09280 -0.00032 0.00000 -0.00073 -0.00073 2.09207 R15 2.90501 -0.00028 0.00000 -0.00241 -0.00238 2.90263 R16 2.08844 0.00001 0.00000 -0.00074 -0.00074 2.08770 R17 2.09065 0.00010 0.00000 0.00122 0.00122 2.09187 R18 2.91029 0.00054 0.00000 -0.00144 -0.00147 2.90882 R19 2.09585 0.00014 0.00000 0.00160 0.00160 2.09744 R20 2.09706 0.00018 0.00000 0.00076 0.00076 2.09782 R21 2.08719 -0.00004 0.00000 0.00015 0.00015 2.08734 R22 2.08751 0.00000 0.00000 -0.00035 -0.00035 2.08716 R23 2.95130 0.00053 0.00000 0.00237 0.00232 2.95362 R24 2.08365 -0.00001 0.00000 0.00079 0.00079 2.08444 R25 2.08973 -0.00008 0.00000 0.00003 0.00003 2.08977 R26 2.92681 0.00079 0.00000 0.00312 0.00294 2.92975 R27 2.09020 0.00011 0.00000 0.00024 0.00024 2.09045 R28 2.08355 0.00001 0.00000 0.00037 0.00037 2.08393 R29 2.95490 0.00060 0.00000 0.00375 0.00362 2.95852 R30 2.08315 0.00045 0.00000 0.00247 0.00247 2.08562 R31 2.08736 0.00005 0.00000 -0.00128 -0.00128 2.08608 A1 1.88749 -0.00281 0.00000 -0.00064 -0.00049 1.88701 A2 2.23651 0.00139 0.00000 -0.00785 -0.00772 2.22879 A3 2.14931 0.00144 0.00000 0.01037 0.01000 2.15931 A4 1.85931 -0.00220 0.00000 0.00879 0.00872 1.86804 A5 2.32442 0.00199 0.00000 0.01005 0.01008 2.33450 A6 2.02678 0.00038 0.00000 -0.01088 -0.01110 2.01568 A7 2.14851 0.00055 0.00000 0.00068 0.00081 2.14932 A8 2.12012 -0.00284 0.00000 -0.01493 -0.01522 2.10489 A9 1.99388 0.00218 0.00000 0.01657 0.01669 2.01057 A10 2.11692 -0.00037 0.00000 -0.00132 -0.00117 2.11575 A11 1.95248 -0.00005 0.00000 -0.00403 -0.00453 1.94795 A12 2.03472 0.00050 0.00000 0.01101 0.01124 2.04596 A13 1.91940 0.00033 0.00000 -0.00156 -0.00141 1.91799 A14 1.91132 -0.00023 0.00000 -0.00317 -0.00296 1.90836 A15 1.93557 -0.00025 0.00000 0.00653 0.00591 1.94149 A16 1.84932 0.00000 0.00000 0.00019 0.00011 1.84943 A17 1.93205 -0.00011 0.00000 -0.00722 -0.00701 1.92503 A18 1.91422 0.00027 0.00000 0.00493 0.00508 1.91929 A19 1.92246 -0.00019 0.00000 -0.00208 -0.00184 1.92062 A20 1.91705 -0.00012 0.00000 -0.00288 -0.00294 1.91411 A21 1.92710 0.00038 0.00000 0.00761 0.00732 1.93442 A22 1.85486 0.00016 0.00000 0.00143 0.00138 1.85624 A23 1.92765 -0.00021 0.00000 -0.00266 -0.00263 1.92502 A24 1.91344 -0.00003 0.00000 -0.00176 -0.00161 1.91183 A25 1.92007 0.00003 0.00000 0.00222 0.00222 1.92229 A26 1.91038 -0.00021 0.00000 0.00008 0.00022 1.91060 A27 1.94684 0.00025 0.00000 -0.00417 -0.00441 1.94243 A28 1.85663 0.00000 0.00000 -0.00058 -0.00062 1.85601 A29 1.91233 0.00009 0.00000 0.00507 0.00529 1.91762 A30 1.91544 -0.00016 0.00000 -0.00246 -0.00254 1.91291 A31 1.96430 0.00127 0.00000 0.00698 0.00656 1.97086 A32 1.91361 -0.00039 0.00000 -0.00104 -0.00084 1.91278 A33 1.90873 -0.00058 0.00000 -0.00563 -0.00560 1.90313 A34 1.91796 -0.00051 0.00000 -0.00423 -0.00414 1.91382 A35 1.91066 -0.00004 0.00000 0.00377 0.00393 1.91458 A36 1.84474 0.00017 0.00000 -0.00032 -0.00038 1.84436 A37 1.97255 0.00054 0.00000 -0.00078 -0.00062 1.97193 A38 1.93723 -0.00008 0.00000 0.00275 0.00281 1.94004 A39 1.83700 -0.00089 0.00000 -0.00223 -0.00262 1.83439 A40 1.86042 -0.00011 0.00000 0.00077 0.00071 1.86113 A41 1.92414 0.00019 0.00000 -0.00224 -0.00227 1.92187 A42 1.93396 0.00037 0.00000 0.00176 0.00200 1.93597 A43 1.91365 -0.00065 0.00000 -0.00578 -0.00551 1.90815 A44 1.89594 -0.00001 0.00000 -0.00432 -0.00430 1.89164 A45 1.97686 0.00101 0.00000 0.01961 0.01911 1.99597 A46 1.86279 0.00017 0.00000 0.00013 0.00002 1.86281 A47 1.91058 0.00000 0.00000 -0.00633 -0.00612 1.90446 A48 1.90046 -0.00055 0.00000 -0.00436 -0.00427 1.89618 A49 1.89353 -0.00053 0.00000 -0.00255 -0.00229 1.89125 A50 1.90958 0.00023 0.00000 -0.00612 -0.00591 1.90367 A51 1.99284 0.00056 0.00000 0.01568 0.01486 2.00770 A52 1.86557 0.00005 0.00000 -0.00031 -0.00045 1.86511 A53 1.88875 0.00005 0.00000 -0.00443 -0.00431 1.88444 A54 1.90923 -0.00040 0.00000 -0.00317 -0.00280 1.90643 A55 1.85700 -0.00060 0.00000 -0.00654 -0.00723 1.84977 A56 1.98888 0.00052 0.00000 -0.00286 -0.00273 1.98615 A57 1.92346 -0.00030 0.00000 0.00754 0.00778 1.93124 A58 1.91234 -0.00007 0.00000 -0.00328 -0.00317 1.90916 A59 1.92382 0.00066 0.00000 0.00635 0.00662 1.93044 A60 1.85887 -0.00017 0.00000 -0.00077 -0.00085 1.85801 D1 0.38508 -0.00009 0.00000 0.00754 0.00746 0.39253 D2 3.09534 0.00019 0.00000 0.02715 0.02712 3.12245 D3 -2.60788 -0.00034 0.00000 -0.00761 -0.00757 -2.61545 D4 0.10239 -0.00006 0.00000 0.01200 0.01209 0.11448 D5 0.75670 -0.00005 0.00000 -0.02260 -0.02267 0.73403 D6 -2.61459 -0.00042 0.00000 -0.00780 -0.00791 -2.62250 D7 -2.52445 0.00021 0.00000 -0.01021 -0.01018 -2.53463 D8 0.38744 -0.00017 0.00000 0.00459 0.00459 0.39203 D9 -1.09188 -0.00046 0.00000 -0.04488 -0.04496 -1.13684 D10 0.93355 -0.00040 0.00000 -0.04737 -0.04733 0.88622 D11 3.04849 -0.00038 0.00000 -0.03909 -0.03911 3.00938 D12 2.21860 -0.00043 0.00000 -0.06093 -0.06103 2.15757 D13 -2.03916 -0.00037 0.00000 -0.06343 -0.06340 -2.10256 D14 0.07578 -0.00035 0.00000 -0.05514 -0.05517 0.02060 D15 -2.30376 0.00064 0.00000 -0.00541 -0.00558 -2.30935 D16 1.46757 0.00033 0.00000 -0.01812 -0.01818 1.44939 D17 1.18428 -0.00018 0.00000 -0.02612 -0.02612 1.15817 D18 -1.32756 -0.00050 0.00000 -0.03883 -0.03871 -1.36628 D19 2.14190 0.00016 0.00000 0.00388 0.00393 2.14582 D20 0.05280 -0.00002 0.00000 0.00149 0.00144 0.05424 D21 -2.04048 0.00012 0.00000 -0.00075 -0.00089 -2.04137 D22 -1.46244 0.00004 0.00000 0.02910 0.02898 -1.43347 D23 2.73164 -0.00013 0.00000 0.02670 0.02649 2.75814 D24 0.63837 0.00000 0.00000 0.02446 0.02416 0.66253 D25 -0.07877 0.00028 0.00000 0.04598 0.04594 -0.03284 D26 -2.21920 0.00035 0.00000 0.04735 0.04733 -2.17187 D27 2.04882 0.00068 0.00000 0.05149 0.05138 2.10020 D28 2.85208 -0.00019 0.00000 0.05802 0.05801 2.91010 D29 0.71166 -0.00013 0.00000 0.05939 0.05940 0.77106 D30 -1.30350 0.00021 0.00000 0.06353 0.06345 -1.24005 D31 0.66302 -0.00028 0.00000 0.05183 0.05167 0.71469 D32 -1.44620 -0.00009 0.00000 0.06221 0.06222 -1.38398 D33 2.74860 -0.00001 0.00000 0.05970 0.05956 2.80816 D34 -1.88085 -0.00025 0.00000 0.04425 0.04417 -1.83668 D35 2.29311 -0.00006 0.00000 0.05463 0.05472 2.34783 D36 0.20473 0.00002 0.00000 0.05212 0.05206 0.25679 D37 -2.92590 0.00025 0.00000 0.04994 0.04987 -2.87602 D38 1.32002 0.00024 0.00000 0.05113 0.05101 1.37103 D39 -0.79225 0.00011 0.00000 0.05029 0.05022 -0.74203 D40 1.22180 0.00007 0.00000 0.05242 0.05246 1.27426 D41 -0.81547 0.00006 0.00000 0.05360 0.05360 -0.76187 D42 -2.92774 -0.00006 0.00000 0.05276 0.05281 -2.87493 D43 -0.81267 -0.00002 0.00000 0.05347 0.05342 -0.75925 D44 -2.84994 -0.00003 0.00000 0.05466 0.05456 -2.79538 D45 1.32098 -0.00016 0.00000 0.05382 0.05377 1.37475 D46 -3.05749 0.00029 0.00000 -0.00129 -0.00148 -3.05897 D47 -1.02339 0.00018 0.00000 -0.00067 -0.00082 -1.02421 D48 1.09980 -0.00001 0.00000 -0.00645 -0.00675 1.09305 D49 -0.92690 0.00017 0.00000 -0.00057 -0.00064 -0.92754 D50 1.10720 0.00006 0.00000 0.00005 0.00002 1.10722 D51 -3.05279 -0.00013 0.00000 -0.00573 -0.00591 -3.05870 D52 1.11128 0.00022 0.00000 -0.00144 -0.00146 1.10982 D53 -3.13781 0.00010 0.00000 -0.00082 -0.00080 -3.13861 D54 -1.01461 -0.00008 0.00000 -0.00660 -0.00673 -1.02135 D55 -0.64408 0.00030 0.00000 -0.04118 -0.04129 -0.68537 D56 1.49390 0.00031 0.00000 -0.04074 -0.04082 1.45308 D57 -2.77059 0.00020 0.00000 -0.04137 -0.04138 -2.81197 D58 -2.77445 0.00003 0.00000 -0.04471 -0.04478 -2.81923 D59 -0.63646 0.00005 0.00000 -0.04426 -0.04431 -0.68078 D60 1.38223 -0.00006 0.00000 -0.04489 -0.04488 1.33735 D61 1.47617 0.00008 0.00000 -0.04552 -0.04563 1.43054 D62 -2.66903 0.00009 0.00000 -0.04507 -0.04516 -2.71419 D63 -0.65033 -0.00001 0.00000 -0.04570 -0.04573 -0.69606 D64 2.59679 -0.00036 0.00000 -0.03938 -0.03941 2.55738 D65 -1.65678 -0.00052 0.00000 -0.04485 -0.04480 -1.70158 D66 0.45712 -0.00057 0.00000 -0.04063 -0.04075 0.41637 D67 -1.55397 -0.00014 0.00000 -0.04291 -0.04298 -1.59696 D68 0.47564 -0.00031 0.00000 -0.04838 -0.04837 0.42727 D69 2.58954 -0.00036 0.00000 -0.04416 -0.04432 2.54523 D70 0.50135 0.00007 0.00000 -0.04228 -0.04228 0.45907 D71 2.53097 -0.00009 0.00000 -0.04775 -0.04767 2.48330 D72 -1.63831 -0.00015 0.00000 -0.04353 -0.04362 -1.68193 D73 1.09530 -0.00017 0.00000 0.06491 0.06500 1.16031 D74 3.12464 -0.00028 0.00000 0.05977 0.06000 -3.09855 D75 -1.01244 -0.00023 0.00000 0.06211 0.06238 -0.95006 D76 -1.04607 -0.00002 0.00000 0.06339 0.06337 -0.98270 D77 0.98327 -0.00013 0.00000 0.05826 0.05837 1.04164 D78 3.12937 -0.00008 0.00000 0.06059 0.06074 -3.09307 D79 -3.07653 0.00009 0.00000 0.06921 0.06910 -3.00743 D80 -1.04719 -0.00002 0.00000 0.06407 0.06410 -0.98310 D81 1.09891 0.00003 0.00000 0.06641 0.06647 1.16539 D82 0.39486 -0.00084 0.00000 -0.06518 -0.06515 0.32972 D83 2.55255 -0.00062 0.00000 -0.07466 -0.07473 2.47782 D84 -1.69048 -0.00048 0.00000 -0.07382 -0.07379 -1.76427 D85 -1.71554 -0.00058 0.00000 -0.06897 -0.06883 -1.78437 D86 0.44215 -0.00036 0.00000 -0.07845 -0.07842 0.36373 D87 2.48230 -0.00022 0.00000 -0.07761 -0.07747 2.40483 D88 2.54116 -0.00045 0.00000 -0.06445 -0.06443 2.47673 D89 -1.58434 -0.00023 0.00000 -0.07393 -0.07402 -1.65836 D90 0.45581 -0.00009 0.00000 -0.07309 -0.07308 0.38274 Item Value Threshold Converged? Maximum Force 0.005660 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.118429 0.001800 NO RMS Displacement 0.036180 0.001200 NO Predicted change in Energy=-4.564265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620138 0.324528 0.519914 2 6 0 0.720531 0.402128 0.895132 3 6 0 -1.143910 -0.877083 1.019044 4 1 0 -0.925559 -1.251858 2.014779 5 6 0 1.163290 -0.937582 1.150914 6 1 0 1.715998 -1.183381 2.045787 7 6 0 -1.365117 1.234715 -0.400472 8 1 0 -1.426620 2.249147 0.040759 9 1 0 -0.795820 1.347283 -1.346307 10 6 0 -2.774692 0.695498 -0.696875 11 1 0 -3.203363 1.216911 -1.571078 12 1 0 -3.444783 0.915148 0.156559 13 6 0 -2.738866 -0.819885 -0.945155 14 1 0 -3.740575 -1.180840 -1.239762 15 1 0 -2.066173 -1.038443 -1.796682 16 6 0 -2.255224 -1.579557 0.303194 17 1 0 -3.106223 -1.735078 0.998561 18 1 0 -1.914527 -2.595797 0.014146 19 6 0 1.795607 1.395173 0.658613 20 1 0 2.237113 1.783757 1.593577 21 1 0 1.415041 2.269549 0.101379 22 6 0 2.878817 0.632828 -0.171093 23 1 0 3.363886 1.334575 -0.870344 24 1 0 3.664777 0.279992 0.522229 25 6 0 2.336995 -0.582913 -0.966083 26 1 0 1.654576 -0.208992 -1.752341 27 1 0 3.176184 -1.079906 -1.480720 28 6 0 1.557719 -1.638727 -0.112254 29 1 0 0.702136 -2.021630 -0.694863 30 1 0 2.199508 -2.509056 0.109652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394347 0.000000 3 C 1.402618 2.264481 0.000000 4 H 2.193832 2.588222 1.086104 0.000000 5 C 2.274136 1.433975 2.311757 2.282175 0.000000 6 H 3.171689 2.197454 3.054030 2.642627 1.080140 7 C 1.493501 2.592627 2.554144 3.494238 3.676753 8 H 2.141066 2.958325 3.287900 4.050291 4.253859 9 H 2.135339 2.866476 3.265557 4.250796 3.910861 10 C 2.502058 3.851900 2.841978 3.816354 4.646394 11 H 3.441169 4.705635 3.915978 4.913408 5.578416 12 H 2.908519 4.261282 3.041380 3.807281 5.065145 13 C 2.818708 4.104558 2.530856 3.497984 4.431047 14 H 3.885836 5.192786 3.455017 4.303650 5.460989 15 H 3.052101 4.133621 2.967308 3.984192 4.373548 16 C 2.519129 3.623890 1.496973 2.192012 3.580083 17 H 3.263694 4.384335 2.141786 2.453874 4.346027 18 H 3.234121 4.087447 2.134864 2.605141 3.676258 19 C 2.646005 1.482521 3.732803 4.031216 2.466563 20 H 3.383192 2.167198 4.340678 4.403960 2.958840 21 H 2.846090 2.144679 4.158321 4.641101 3.383872 22 C 3.579836 2.418317 4.458542 4.775286 2.675243 23 H 4.338831 3.312656 5.364834 5.780390 3.753772 24 H 4.285147 2.970279 4.970827 5.064134 2.852222 25 C 3.431657 2.654691 4.017956 4.469596 2.446436 26 H 3.259158 2.873156 3.994803 4.683574 3.033331 27 H 4.515200 3.724424 4.995315 5.391881 3.316247 28 C 2.999511 2.425036 3.026341 3.292508 1.497588 29 H 2.954412 2.898797 2.766831 3.253322 2.189684 30 H 4.018447 3.358474 3.829984 3.869897 2.151164 6 7 8 9 10 6 H 0.000000 7 C 4.617862 0.000000 8 H 5.067389 1.107944 0.000000 9 H 4.921361 1.109674 1.770655 0.000000 10 C 5.587368 1.538022 2.185230 2.182320 0.000000 11 H 6.560733 2.179399 2.611579 2.421524 1.104472 12 H 5.882744 2.176561 2.421972 3.076094 1.107077 13 C 5.378074 2.530859 3.480370 2.938192 1.536005 14 H 6.369383 3.490290 4.331159 3.882570 2.179060 15 H 5.393551 2.758284 3.820140 2.740132 2.172124 16 C 4.354790 3.034397 3.926121 3.662937 2.538870 17 H 4.965367 3.715968 4.428601 4.509692 2.981965 18 H 4.393541 3.891861 4.869522 4.318590 3.475350 19 C 2.929083 3.337302 3.390245 3.276811 4.818145 20 H 3.046303 4.153762 4.006342 4.246424 5.616820 21 H 3.974169 3.008656 2.842380 2.798978 4.546285 22 C 3.092785 4.292535 4.603711 3.923587 5.678251 23 H 4.190401 4.753338 4.961401 4.186867 6.174192 24 H 2.874096 5.202183 5.480119 4.952521 6.567010 25 C 3.133299 4.162850 4.816544 3.699292 5.275997 26 H 3.921605 3.609763 4.330292 2.931092 4.642254 27 H 3.818259 5.210358 5.880757 4.656837 6.259345 28 C 2.211229 4.108858 4.903597 3.997286 4.955822 29 H 3.040023 3.868331 4.828279 3.744039 4.412610 30 H 2.395791 5.194478 5.982813 5.095406 5.971794 11 12 13 14 15 11 H 0.000000 12 H 1.770331 0.000000 13 C 2.180842 2.173116 0.000000 14 H 2.479431 2.535819 1.104764 0.000000 15 H 2.535886 3.087432 1.106970 1.770328 0.000000 16 C 3.497440 2.767690 1.539281 2.178522 2.176700 17 H 3.914935 2.801302 2.179578 2.391584 3.062742 18 H 4.325595 3.832584 2.180288 2.628467 2.393209 19 C 5.476586 5.286225 5.295281 6.394450 5.183079 20 H 6.319425 5.924817 6.163156 7.249097 6.162543 21 H 5.023426 5.045328 5.281551 6.346986 5.163748 22 C 6.268494 6.338374 5.853880 6.946064 5.467048 23 H 6.605575 6.898436 6.472316 7.545671 5.997904 24 H 7.240931 7.147236 6.661050 7.750992 6.321345 25 C 5.856701 6.077292 5.081433 6.113042 4.503920 26 H 5.066125 5.559772 4.508556 5.505896 3.812339 27 H 6.781014 7.106204 5.944936 6.921691 5.252034 28 C 5.740273 5.623128 4.452513 5.436254 4.041069 29 H 5.148672 5.152333 3.653401 4.554287 3.137547 30 H 6.774857 6.601924 5.324797 6.234554 4.898250 16 17 18 19 20 16 C 0.000000 17 H 1.109919 0.000000 18 H 1.110120 1.769194 0.000000 19 C 5.038310 5.825974 5.487101 0.000000 20 H 5.758304 6.425534 6.237885 1.104574 0.000000 21 H 5.322329 6.106046 5.896204 1.104479 1.771567 22 C 5.610523 6.541848 5.782256 1.562986 2.202380 23 H 6.437682 7.401208 6.640165 2.191091 2.746323 24 H 6.209050 7.080525 6.297376 2.180831 2.333949 25 C 4.867529 5.900503 4.804997 2.616402 3.487544 26 H 4.624955 5.706278 4.642824 2.899299 3.937711 27 H 5.738658 6.785626 5.517961 3.550881 4.305081 28 C 3.835966 4.795367 3.603950 3.139327 3.883920 29 H 3.152385 4.177727 2.771154 3.834334 4.698306 30 H 4.554785 5.435070 4.116058 3.963269 4.542212 21 22 23 24 25 21 H 0.000000 22 C 2.212631 0.000000 23 H 2.369899 1.103038 0.000000 24 H 3.032616 1.105857 1.772552 0.000000 25 C 3.182140 1.550357 2.177253 2.173173 0.000000 26 H 3.104324 2.169741 2.466223 3.074684 1.106216 27 H 4.101648 2.176467 2.497501 2.469787 1.102766 28 C 3.916710 2.628445 3.560543 2.919545 1.565579 29 H 4.422268 3.472524 4.287168 3.944111 2.194591 30 H 4.842574 3.226719 4.133965 3.177424 2.210461 26 27 28 29 30 26 H 0.000000 27 H 1.774136 0.000000 28 C 2.177937 2.191896 0.000000 29 H 2.304573 2.761399 1.103662 0.000000 30 H 3.009030 2.350670 1.103906 1.768319 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 -0.504639 0.458194 0.573838 2 6 0 0.863813 0.395249 0.833800 3 6 0 -1.081335 -0.755389 0.976300 4 1 0 -0.814210 -1.262808 1.898684 5 6 0 1.216629 -0.993384 0.892988 6 1 0 1.818169 -1.384332 1.700461 7 6 0 -1.245848 1.523558 -0.165183 8 1 0 -1.189811 2.478641 0.393580 9 1 0 -0.747502 1.709974 -1.138978 10 6 0 -2.713508 1.124718 -0.394118 11 1 0 -3.167993 1.777326 -1.160543 12 1 0 -3.292740 1.285542 0.535529 13 6 0 -2.819760 -0.348002 -0.817341 14 1 0 -3.867733 -0.599214 -1.060545 15 1 0 -2.237701 -0.508159 -1.745209 16 6 0 -2.299633 -1.285843 0.286883 17 1 0 -3.101506 -1.464558 1.033195 18 1 0 -2.066161 -2.280824 -0.146559 19 6 0 1.992644 1.331688 0.617722 20 1 0 2.537935 1.571781 1.547828 21 1 0 1.639893 2.291863 0.201183 22 6 0 2.940596 0.601641 -0.387933 23 1 0 3.422514 1.347349 -1.042431 24 1 0 3.749006 0.112827 0.186918 25 6 0 2.240441 -0.467384 -1.265758 26 1 0 1.529096 0.046328 -1.939407 27 1 0 2.992705 -0.955858 -1.907306 28 6 0 1.450235 -1.561774 -0.472711 29 1 0 0.522442 -1.809978 -1.016461 30 1 0 2.035786 -2.495537 -0.410862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7396591 0.6661986 0.5950435 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 416.5985203047 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001794 0.000997 0.000541 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904261167445E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0021 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 0.000059824 0.000306197 0.000199908 2 6 0.000229992 -0.000400690 -0.000217092 3 6 -0.000365974 -0.000206558 -0.000182976 4 1 0.000075585 -0.000067682 -0.000095076 5 6 0.000031340 0.000262184 -0.000163062 6 1 -0.000060792 0.000072706 0.000005516 7 6 -0.000046030 -0.000118024 -0.000095452 8 1 -0.000057868 -0.000046210 0.000107986 9 1 0.000011142 0.000134590 -0.000001223 10 6 -0.000000474 0.000026746 -0.000004410 11 1 0.000011831 -0.000034018 -0.000037784 12 1 -0.000014217 0.000077971 -0.000007590 13 6 0.000069844 -0.000080152 0.000059999 14 1 0.000024066 -0.000042483 -0.000032551 15 1 0.000046396 0.000034566 0.000025164 16 6 0.000011259 0.000047607 0.000193905 17 1 0.000009276 0.000061571 0.000019333 18 1 -0.000130416 -0.000083459 0.000007801 19 6 -0.000008094 0.000026216 -0.000015243 20 1 0.000001045 -0.000100014 0.000042640 21 1 0.000063135 0.000072815 0.000048125 22 6 -0.000097173 -0.000089213 0.000069120 23 1 -0.000123458 0.000009785 -0.000080836 24 1 0.000105401 0.000082785 -0.000080607 25 6 -0.000068577 0.000057592 0.000064359 26 1 0.000094626 -0.000061762 -0.000109420 27 1 0.000084747 -0.000011187 0.000144038 28 6 0.000207145 0.000072310 0.000264506 29 1 -0.000067577 0.000084143 -0.000014016 30 1 -0.000096003 -0.000088331 -0.000115062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400690 RMS 0.000116029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320559 RMS 0.000069258 Search for a saddle point. Step number 49 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02994 0.00078 0.00174 0.00217 0.00378 Eigenvalues --- 0.01131 0.01430 0.01723 0.02010 0.02413 Eigenvalues --- 0.02794 0.03019 0.03063 0.03085 0.03164 Eigenvalues --- 0.03179 0.03272 0.03374 0.03415 0.03503 Eigenvalues --- 0.03670 0.04222 0.04292 0.04509 0.04628 Eigenvalues --- 0.05536 0.06053 0.06599 0.06714 0.06851 Eigenvalues --- 0.06872 0.07102 0.07344 0.07364 0.07468 Eigenvalues --- 0.07624 0.07849 0.07977 0.08886 0.09319 Eigenvalues --- 0.09628 0.09642 0.10057 0.11259 0.12993 Eigenvalues --- 0.14009 0.15082 0.16041 0.16536 0.17129 Eigenvalues --- 0.17864 0.23534 0.24271 0.24651 0.24732 Eigenvalues --- 0.25072 0.25276 0.25386 0.25406 0.25417 Eigenvalues --- 0.25448 0.25453 0.25479 0.25629 0.26359 Eigenvalues --- 0.26408 0.27215 0.27468 0.27564 0.30877 Eigenvalues --- 0.31689 0.32196 0.33324 0.34753 0.34824 Eigenvalues --- 0.35357 0.35622 0.41512 0.41961 0.42346 Eigenvalues --- 0.49400 0.51340 0.68182 1.42420 Eigenvectors required to have negative eigenvalues: D5 D7 D28 D16 D6 1 -0.37214 -0.28102 0.22209 -0.21565 -0.21544 D30 D11 D29 D18 D9 1 0.21014 0.20973 0.20937 -0.20294 0.19622 RFO step: Lambda0=1.047710152D-07 Lambda=-1.16052576D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03231712 RMS(Int)= 0.00053627 Iteration 2 RMS(Cart)= 0.00074357 RMS(Int)= 0.00009041 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00024 0.00000 -0.00062 -0.00062 2.63431 R2 2.65056 0.00032 0.00000 0.00315 0.00318 2.65374 R3 2.82231 0.00001 0.00000 0.00040 0.00040 2.82271 R4 2.70982 -0.00031 0.00000 -0.00222 -0.00221 2.70761 R5 2.80156 0.00004 0.00000 -0.00033 -0.00032 2.80124 R6 2.05244 -0.00005 0.00000 -0.00021 -0.00021 2.05222 R7 2.82887 -0.00010 0.00000 -0.00106 -0.00105 2.82782 R8 2.04117 -0.00004 0.00000 0.00042 0.00042 2.04159 R9 2.83003 -0.00009 0.00000 -0.00143 -0.00141 2.82862 R10 2.09371 0.00000 0.00000 0.00096 0.00096 2.09467 R11 2.09698 0.00002 0.00000 -0.00024 -0.00024 2.09674 R12 2.90644 -0.00003 0.00000 0.00066 0.00062 2.90706 R13 2.08715 0.00001 0.00000 0.00032 0.00032 2.08747 R14 2.09207 0.00002 0.00000 0.00009 0.00009 2.09216 R15 2.90263 0.00004 0.00000 0.00038 0.00042 2.90305 R16 2.08770 0.00000 0.00000 -0.00021 -0.00021 2.08749 R17 2.09187 0.00000 0.00000 0.00013 0.00013 2.09200 R18 2.90882 -0.00004 0.00000 -0.00109 -0.00112 2.90770 R19 2.09744 0.00000 0.00000 0.00020 0.00020 2.09764 R20 2.09782 0.00003 0.00000 -0.00021 -0.00021 2.09761 R21 2.08734 0.00000 0.00000 0.00096 0.00096 2.08830 R22 2.08716 0.00001 0.00000 -0.00045 -0.00045 2.08671 R23 2.95362 -0.00005 0.00000 -0.00050 -0.00051 2.95310 R24 2.08444 0.00000 0.00000 0.00088 0.00088 2.08532 R25 2.08977 0.00000 0.00000 -0.00023 -0.00023 2.08953 R26 2.92975 -0.00013 0.00000 -0.00055 -0.00057 2.92918 R27 2.09045 0.00000 0.00000 -0.00015 -0.00015 2.09030 R28 2.08393 0.00000 0.00000 0.00069 0.00069 2.08461 R29 2.95852 -0.00003 0.00000 -0.00024 -0.00024 2.95828 R30 2.08562 0.00003 0.00000 0.00131 0.00131 2.08693 R31 2.08608 -0.00001 0.00000 -0.00070 -0.00070 2.08538 A1 1.88701 0.00027 0.00000 -0.00095 -0.00077 1.88624 A2 2.22879 -0.00007 0.00000 0.00013 0.00028 2.22907 A3 2.15931 -0.00019 0.00000 0.00036 0.00001 2.15932 A4 1.86804 0.00017 0.00000 0.00162 0.00161 1.86964 A5 2.33450 -0.00006 0.00000 0.00289 0.00289 2.33738 A6 2.01568 -0.00008 0.00000 -0.00171 -0.00173 2.01395 A7 2.14932 -0.00007 0.00000 0.00068 0.00087 2.15019 A8 2.10489 0.00017 0.00000 -0.00002 -0.00038 2.10451 A9 2.01057 -0.00010 0.00000 -0.00046 -0.00031 2.01026 A10 2.11575 -0.00009 0.00000 -0.00060 -0.00060 2.11514 A11 1.94795 0.00014 0.00000 0.00118 0.00117 1.94912 A12 2.04596 -0.00003 0.00000 0.00017 0.00017 2.04613 A13 1.91799 -0.00001 0.00000 -0.00432 -0.00418 1.91382 A14 1.90836 -0.00002 0.00000 0.00182 0.00194 1.91030 A15 1.94149 0.00005 0.00000 0.00541 0.00496 1.94644 A16 1.84943 0.00001 0.00000 -0.00071 -0.00077 1.84866 A17 1.92503 -0.00006 0.00000 -0.00281 -0.00265 1.92239 A18 1.91929 0.00003 0.00000 0.00033 0.00040 1.91970 A19 1.92062 -0.00003 0.00000 -0.00138 -0.00121 1.91941 A20 1.91411 -0.00002 0.00000 -0.00037 -0.00033 1.91377 A21 1.93442 0.00007 0.00000 0.00353 0.00320 1.93761 A22 1.85624 0.00001 0.00000 -0.00089 -0.00094 1.85529 A23 1.92502 0.00001 0.00000 -0.00107 -0.00097 1.92405 A24 1.91183 -0.00003 0.00000 -0.00002 0.00008 1.91191 A25 1.92229 -0.00001 0.00000 0.00091 0.00101 1.92329 A26 1.91060 0.00001 0.00000 0.00005 0.00017 1.91077 A27 1.94243 0.00002 0.00000 -0.00289 -0.00325 1.93918 A28 1.85601 0.00001 0.00000 0.00101 0.00096 1.85696 A29 1.91762 -0.00002 0.00000 0.00125 0.00142 1.91904 A30 1.91291 0.00000 0.00000 -0.00015 -0.00011 1.91279 A31 1.97086 -0.00008 0.00000 -0.00654 -0.00697 1.96389 A32 1.91278 0.00001 0.00000 -0.00034 -0.00019 1.91258 A33 1.90313 0.00008 0.00000 0.00486 0.00499 1.90812 A34 1.91382 0.00006 0.00000 0.00189 0.00196 1.91578 A35 1.91458 -0.00004 0.00000 0.00070 0.00088 1.91546 A36 1.84436 -0.00003 0.00000 -0.00014 -0.00020 1.84416 A37 1.97193 0.00000 0.00000 -0.00446 -0.00443 1.96750 A38 1.94004 0.00000 0.00000 0.00334 0.00334 1.94337 A39 1.83439 0.00002 0.00000 0.00249 0.00242 1.83681 A40 1.86113 0.00001 0.00000 -0.00029 -0.00029 1.86084 A41 1.92187 -0.00006 0.00000 -0.00275 -0.00274 1.91913 A42 1.93597 0.00004 0.00000 0.00168 0.00170 1.93766 A43 1.90815 0.00000 0.00000 -0.00210 -0.00207 1.90607 A44 1.89164 -0.00002 0.00000 0.00023 0.00024 1.89188 A45 1.99597 0.00006 0.00000 0.00564 0.00555 2.00152 A46 1.86281 0.00001 0.00000 -0.00057 -0.00058 1.86223 A47 1.90446 -0.00002 0.00000 -0.00418 -0.00414 1.90032 A48 1.89618 -0.00003 0.00000 0.00065 0.00066 1.89684 A49 1.89125 0.00005 0.00000 0.00030 0.00031 1.89155 A50 1.90367 -0.00004 0.00000 -0.00376 -0.00373 1.89994 A51 2.00770 -0.00005 0.00000 0.00524 0.00515 2.01285 A52 1.86511 -0.00001 0.00000 0.00004 0.00003 1.86514 A53 1.88444 0.00000 0.00000 -0.00046 -0.00044 1.88400 A54 1.90643 0.00004 0.00000 -0.00161 -0.00158 1.90485 A55 1.84977 -0.00001 0.00000 0.00118 0.00113 1.85090 A56 1.98615 -0.00003 0.00000 -0.00391 -0.00389 1.98226 A57 1.93124 0.00006 0.00000 0.00435 0.00435 1.93559 A58 1.90916 -0.00001 0.00000 -0.00242 -0.00242 1.90674 A59 1.93044 0.00001 0.00000 0.00167 0.00168 1.93212 A60 1.85801 -0.00002 0.00000 -0.00081 -0.00081 1.85720 D1 0.39253 -0.00007 0.00000 -0.00759 -0.00762 0.38492 D2 3.12245 0.00001 0.00000 0.00039 0.00036 3.12281 D3 -2.61545 -0.00006 0.00000 -0.00379 -0.00376 -2.61921 D4 0.11448 0.00002 0.00000 0.00419 0.00422 0.11869 D5 0.73403 -0.00006 0.00000 0.00699 0.00691 0.74094 D6 -2.62250 -0.00007 0.00000 0.00802 0.00790 -2.61461 D7 -2.53463 -0.00005 0.00000 0.00336 0.00327 -2.53136 D8 0.39203 -0.00006 0.00000 0.00440 0.00426 0.39629 D9 -1.13684 -0.00001 0.00000 -0.05744 -0.05752 -1.19436 D10 0.88622 -0.00003 0.00000 -0.05971 -0.05970 0.82652 D11 3.00938 0.00003 0.00000 -0.05455 -0.05462 2.95476 D12 2.15757 -0.00005 0.00000 -0.05301 -0.05306 2.10451 D13 -2.10256 -0.00006 0.00000 -0.05527 -0.05524 -2.15780 D14 0.02060 0.00000 0.00000 -0.05011 -0.05016 -0.02956 D15 -2.30935 0.00012 0.00000 0.00633 0.00632 -2.30303 D16 1.44939 0.00009 0.00000 0.00505 0.00505 1.45444 D17 1.15817 0.00006 0.00000 -0.00105 -0.00105 1.15712 D18 -1.36628 0.00003 0.00000 -0.00234 -0.00232 -1.36860 D19 2.14582 -0.00007 0.00000 0.00463 0.00464 2.15046 D20 0.05424 -0.00007 0.00000 0.00571 0.00570 0.05995 D21 -2.04137 -0.00013 0.00000 0.00040 0.00039 -2.04098 D22 -1.43347 0.00006 0.00000 0.01379 0.01379 -1.41968 D23 2.75814 0.00006 0.00000 0.01487 0.01485 2.77299 D24 0.66253 0.00000 0.00000 0.00956 0.00954 0.67207 D25 -0.03284 0.00008 0.00000 0.04599 0.04593 0.01309 D26 -2.17187 0.00006 0.00000 0.04832 0.04835 -2.12352 D27 2.10020 0.00004 0.00000 0.04596 0.04591 2.14611 D28 2.91010 0.00007 0.00000 0.04708 0.04698 2.95707 D29 0.77106 0.00004 0.00000 0.04941 0.04940 0.82046 D30 -1.24005 0.00003 0.00000 0.04705 0.04696 -1.19309 D31 0.71469 0.00002 0.00000 0.00594 0.00593 0.72062 D32 -1.38398 0.00006 0.00000 0.01045 0.01044 -1.37354 D33 2.80816 0.00006 0.00000 0.01104 0.01103 2.81919 D34 -1.83668 0.00001 0.00000 0.00504 0.00503 -1.83165 D35 2.34783 0.00005 0.00000 0.00955 0.00955 2.35737 D36 0.25679 0.00006 0.00000 0.01013 0.01013 0.26692 D37 -2.87602 0.00003 0.00000 0.04500 0.04503 -2.83100 D38 1.37103 0.00005 0.00000 0.04710 0.04707 1.41810 D39 -0.74203 0.00007 0.00000 0.04508 0.04512 -0.69690 D40 1.27426 0.00004 0.00000 0.04875 0.04880 1.32306 D41 -0.76187 0.00007 0.00000 0.05085 0.05084 -0.71103 D42 -2.87493 0.00008 0.00000 0.04884 0.04889 -2.82603 D43 -0.75925 0.00005 0.00000 0.05109 0.05106 -0.70819 D44 -2.79538 0.00008 0.00000 0.05319 0.05311 -2.74227 D45 1.37475 0.00009 0.00000 0.05117 0.05116 1.42591 D46 -3.05897 0.00000 0.00000 0.00352 0.00342 -3.05555 D47 -1.02421 0.00000 0.00000 0.00531 0.00526 -1.01895 D48 1.09305 0.00002 0.00000 0.00327 0.00312 1.09617 D49 -0.92754 0.00001 0.00000 0.00344 0.00338 -0.92416 D50 1.10722 0.00002 0.00000 0.00522 0.00522 1.11244 D51 -3.05870 0.00003 0.00000 0.00318 0.00309 -3.05562 D52 1.10982 0.00000 0.00000 0.00172 0.00172 1.11154 D53 -3.13861 0.00001 0.00000 0.00350 0.00356 -3.13505 D54 -1.02135 0.00002 0.00000 0.00146 0.00142 -1.01993 D55 -0.68537 -0.00005 0.00000 -0.04770 -0.04768 -0.73304 D56 1.45308 -0.00004 0.00000 -0.05129 -0.05132 1.40177 D57 -2.81197 -0.00007 0.00000 -0.04998 -0.04994 -2.86191 D58 -2.81923 -0.00003 0.00000 -0.04777 -0.04774 -2.86697 D59 -0.68078 -0.00003 0.00000 -0.05135 -0.05138 -0.73216 D60 1.33735 -0.00006 0.00000 -0.05004 -0.05000 1.28735 D61 1.43054 -0.00003 0.00000 -0.04963 -0.04966 1.38089 D62 -2.71419 -0.00003 0.00000 -0.05321 -0.05330 -2.76749 D63 -0.69606 -0.00005 0.00000 -0.05190 -0.05192 -0.74798 D64 2.55738 -0.00004 0.00000 -0.02239 -0.02240 2.53497 D65 -1.70158 -0.00004 0.00000 -0.02408 -0.02408 -1.72566 D66 0.41637 -0.00005 0.00000 -0.01932 -0.01934 0.39704 D67 -1.59696 -0.00006 0.00000 -0.02773 -0.02775 -1.62470 D68 0.42727 -0.00006 0.00000 -0.02942 -0.02942 0.39785 D69 2.54523 -0.00008 0.00000 -0.02466 -0.02468 2.52055 D70 0.45907 -0.00007 0.00000 -0.02878 -0.02878 0.43029 D71 2.48330 -0.00007 0.00000 -0.03046 -0.03046 2.45284 D72 -1.68193 -0.00008 0.00000 -0.02571 -0.02571 -1.70765 D73 1.16031 0.00008 0.00000 0.02773 0.02772 1.18803 D74 -3.09855 0.00008 0.00000 0.02591 0.02592 -3.07263 D75 -0.95006 0.00007 0.00000 0.02461 0.02461 -0.92546 D76 -0.98270 0.00005 0.00000 0.02968 0.02968 -0.95302 D77 1.04164 0.00005 0.00000 0.02787 0.02788 1.06951 D78 -3.09307 0.00004 0.00000 0.02656 0.02657 -3.06650 D79 -3.00743 0.00007 0.00000 0.03227 0.03226 -2.97517 D80 -0.98310 0.00007 0.00000 0.03046 0.03046 -0.95264 D81 1.16539 0.00006 0.00000 0.02915 0.02915 1.19453 D82 0.32972 0.00003 0.00000 -0.01452 -0.01454 0.31518 D83 2.47782 -0.00001 0.00000 -0.01989 -0.01990 2.45791 D84 -1.76427 -0.00004 0.00000 -0.02136 -0.02137 -1.78564 D85 -1.78437 0.00000 0.00000 -0.01802 -0.01802 -1.80239 D86 0.36373 -0.00005 0.00000 -0.02340 -0.02339 0.34034 D87 2.40483 -0.00007 0.00000 -0.02486 -0.02486 2.37997 D88 2.47673 -0.00002 0.00000 -0.01697 -0.01698 2.45974 D89 -1.65836 -0.00007 0.00000 -0.02234 -0.02235 -1.68071 D90 0.38274 -0.00009 0.00000 -0.02381 -0.02382 0.35892 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.147799 0.001800 NO RMS Displacement 0.032341 0.001200 NO Predicted change in Energy=-6.358557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624279 0.331667 0.538118 2 6 0 0.720829 0.401584 0.897397 3 6 0 -1.145748 -0.873974 1.034666 4 1 0 -0.921445 -1.255049 2.026556 5 6 0 1.161039 -0.938891 1.146935 6 1 0 1.718588 -1.187892 2.038180 7 6 0 -1.376662 1.249295 -0.369104 8 1 0 -1.477531 2.244856 0.107709 9 1 0 -0.790674 1.414097 -1.296762 10 6 0 -2.764990 0.685493 -0.717230 11 1 0 -3.165603 1.194788 -1.611859 12 1 0 -3.472158 0.902315 0.106558 13 6 0 -2.700397 -0.831112 -0.953300 14 1 0 -3.683702 -1.207224 -1.287829 15 1 0 -1.987961 -1.047164 -1.772624 16 6 0 -2.260815 -1.572094 0.321563 17 1 0 -3.126643 -1.686482 1.006698 18 1 0 -1.943404 -2.604306 0.064837 19 6 0 1.798906 1.390548 0.658493 20 1 0 2.253168 1.761603 1.595066 21 1 0 1.419596 2.276199 0.118964 22 6 0 2.870280 0.633310 -0.190523 23 1 0 3.333357 1.337662 -0.902680 24 1 0 3.674649 0.291668 0.486910 25 6 0 2.328831 -0.589292 -0.974580 26 1 0 1.651715 -0.222384 -1.768577 27 1 0 3.171716 -1.090933 -1.479353 28 6 0 1.544351 -1.639629 -0.118996 29 1 0 0.679880 -2.008771 -0.698670 30 1 0 2.175695 -2.519387 0.093647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394018 0.000000 3 C 1.404301 2.264951 0.000000 4 H 2.195774 2.591621 1.085990 0.000000 5 C 2.274277 1.432805 2.310430 2.282637 0.000000 6 H 3.169901 2.196211 3.051230 2.640912 1.080361 7 C 1.493711 2.592704 2.555810 3.495447 3.677834 8 H 2.138594 2.975576 3.270541 4.029956 4.263601 9 H 2.136850 2.850292 3.285865 4.264491 3.913744 10 C 2.506738 3.852086 2.850092 3.833109 4.639767 11 H 3.438852 4.693602 3.919654 4.927069 5.557280 12 H 2.936375 4.296196 3.070631 3.853148 5.093029 13 C 2.808318 4.080370 2.524041 3.496275 4.396964 14 H 3.881023 5.173333 3.456334 4.314799 5.428774 15 H 3.016675 4.070065 2.936017 3.951511 4.295550 16 C 2.519812 3.621767 1.496417 2.191217 3.576489 17 H 3.248741 4.378928 2.141237 2.467619 4.354627 18 H 3.253310 4.102033 2.137960 2.590991 3.685392 19 C 2.647177 1.482354 3.733705 4.033744 2.464089 20 H 3.382536 2.164359 4.337389 4.400516 2.947242 21 H 2.852073 2.146722 4.164504 4.646407 3.385319 22 C 3.582436 2.420208 4.461107 4.781059 2.679947 23 H 4.330220 3.307842 5.357894 5.779785 3.755340 24 H 4.299419 2.984231 4.989487 5.087919 2.875438 25 C 3.443440 2.659287 4.023781 4.473740 2.446790 26 H 3.287546 2.891938 4.013544 4.700062 3.042097 27 H 4.528085 3.726043 5.000786 5.391874 3.311091 28 C 3.003458 2.424416 3.025524 3.291116 1.496843 29 H 2.950953 2.891180 2.761365 3.249492 2.186873 30 H 4.020686 3.360762 3.824249 3.863542 2.153348 6 7 8 9 10 6 H 0.000000 7 C 4.616868 0.000000 8 H 5.072047 1.108453 0.000000 9 H 4.918189 1.109545 1.770444 0.000000 10 C 5.586083 1.538349 2.183962 2.182807 0.000000 11 H 6.546394 2.178926 2.628525 2.405758 1.104641 12 H 5.919795 2.176638 2.404362 3.069460 1.107124 13 C 5.348240 2.534098 3.476021 2.967486 1.536227 14 H 6.344087 3.492989 4.327999 3.903974 2.179906 15 H 5.317945 2.759941 3.825387 2.778083 2.172494 16 C 4.350866 3.036278 3.902355 3.701031 2.535741 17 H 4.978836 3.684298 4.356968 4.514008 2.954486 18 H 4.394371 3.919151 4.871679 4.396624 3.479858 19 C 2.925464 3.340680 3.430488 3.244920 4.818596 20 H 3.030123 4.158857 4.045229 4.212885 5.629088 21 H 3.971488 3.018576 2.897319 2.762751 4.554155 22 C 3.100047 4.295095 4.646449 3.903329 5.660072 23 H 4.199353 4.740969 4.998853 4.143522 6.135923 24 H 2.902019 5.212059 5.523016 4.937656 6.563079 25 C 3.131683 4.180632 4.867457 3.721382 5.257216 26 H 3.927859 3.646290 4.404532 2.977573 4.629995 27 H 3.807102 5.234220 5.938161 4.691380 6.243477 28 C 2.210844 4.115915 4.926702 4.020537 4.933001 29 H 3.040247 3.866908 4.837150 3.773098 4.373389 30 H 2.400631 5.199648 6.003688 5.119070 5.944674 11 12 13 14 15 11 H 0.000000 12 H 1.769879 0.000000 13 C 2.180456 2.173403 0.000000 14 H 2.478525 2.537562 1.104652 0.000000 15 H 2.537525 3.087819 1.107038 1.770926 0.000000 16 C 3.494624 2.763381 1.538688 2.178962 2.176148 17 H 3.893594 2.762517 2.180582 2.409327 3.070823 18 H 4.328764 3.825601 2.180335 2.609632 2.408929 19 C 5.462524 5.322323 5.270425 6.371466 5.117922 20 H 6.322082 5.977741 6.144440 7.236811 6.100629 21 H 5.018889 5.081040 5.270624 6.336951 5.121942 22 C 6.226342 6.355087 5.810233 6.895384 5.378619 23 H 6.539100 6.893701 6.411890 7.474215 5.895814 24 H 7.211762 7.182925 6.631445 7.716327 6.242045 25 C 5.811874 6.086479 5.035084 6.052315 4.413753 26 H 5.023892 5.570920 4.469464 5.446806 3.731959 27 H 6.738226 7.115420 5.901352 6.859078 5.168190 28 C 5.696159 5.628296 4.400869 5.374540 3.944963 29 H 5.087676 5.134416 3.588592 4.475537 3.032399 30 H 6.725571 6.603518 5.265230 6.161394 4.794417 16 17 18 19 20 16 C 0.000000 17 H 1.110024 0.000000 18 H 1.110009 1.769056 0.000000 19 C 5.037073 5.818109 5.506012 0.000000 20 H 5.754249 6.416995 6.246117 1.105081 0.000000 21 H 5.328774 6.095835 5.927228 1.104240 1.771589 22 C 5.608403 6.540479 5.806800 1.562715 2.200500 23 H 6.423411 7.383954 6.657283 2.189657 2.754137 24 H 6.223398 7.102171 6.334614 2.180686 2.325796 25 C 4.869368 5.906902 4.836597 2.620594 3.483606 26 H 4.636625 5.716506 4.686133 2.917856 3.951207 27 H 5.743449 6.797386 5.553312 3.551442 4.293337 28 C 3.831180 4.804952 3.623373 3.138671 3.874120 29 H 3.143128 4.183512 2.796288 3.827464 4.685315 30 H 4.542239 5.444463 4.120075 3.968452 4.537304 21 22 23 24 25 21 H 0.000000 22 C 2.213448 0.000000 23 H 2.363703 1.103503 0.000000 24 H 3.026386 1.105733 1.772441 0.000000 25 C 3.198998 1.550054 2.174257 2.173308 0.000000 26 H 3.140002 2.169647 2.451824 3.073066 1.106137 27 H 4.118510 2.173698 2.501350 2.455752 1.103129 28 C 3.925035 2.632386 3.560753 2.938571 1.565452 29 H 4.424554 3.469389 4.275649 3.958063 2.193191 30 H 4.854892 3.240787 4.148455 3.209914 2.211295 26 27 28 29 30 26 H 0.000000 27 H 1.774382 0.000000 28 C 2.177436 2.190880 0.000000 29 H 2.297899 2.767876 1.104354 0.000000 30 H 3.003108 2.346672 1.103534 1.768038 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 -0.507932 0.466558 0.588505 2 6 0 0.862232 0.397450 0.835817 3 6 0 -1.085165 -0.748629 0.991227 4 1 0 -0.816155 -1.258543 1.911551 5 6 0 1.210533 -0.991073 0.895960 6 1 0 1.813567 -1.382186 1.702533 7 6 0 -1.251695 1.535761 -0.142791 8 1 0 -1.234351 2.473127 0.448574 9 1 0 -0.728044 1.765969 -1.093520 10 6 0 -2.703914 1.117452 -0.430188 11 1 0 -3.130197 1.755563 -1.224750 12 1 0 -3.325152 1.286104 0.470559 13 6 0 -2.780797 -0.361673 -0.837948 14 1 0 -3.814300 -0.624634 -1.126011 15 1 0 -2.153915 -0.530462 -1.734644 16 6 0 -2.305038 -1.276686 0.303966 17 1 0 -3.121502 -1.408482 1.044350 18 1 0 -2.093094 -2.291671 -0.092272 19 6 0 1.995017 1.327971 0.616041 20 1 0 2.549119 1.553096 1.545284 21 1 0 1.647917 2.295667 0.213011 22 6 0 2.932467 0.600947 -0.401163 23 1 0 3.394374 1.349082 -1.067988 24 1 0 3.756677 0.125515 0.162121 25 6 0 2.234640 -0.479310 -1.266466 26 1 0 1.529880 0.025728 -1.953335 27 1 0 2.992440 -0.977225 -1.894728 28 6 0 1.436483 -1.563995 -0.468316 29 1 0 0.502606 -1.799778 -1.008574 30 1 0 2.009139 -2.505512 -0.410030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7281931 0.6688387 0.5982963 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 416.6967637721 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002279 0.000985 0.000436 Ang= 0.29 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) = 0.903758152733E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0021 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 -0.000153813 -0.000666911 -0.000047324 2 6 -0.000619802 0.000937337 -0.000356921 3 6 0.000848816 0.000212444 0.000109148 4 1 0.000076341 0.000176060 0.000017401 5 6 0.000082638 -0.001116160 0.000294925 6 1 0.000030502 0.000066141 -0.000032794 7 6 0.000105113 0.000120088 0.000112840 8 1 -0.000003024 -0.000007407 -0.000037058 9 1 0.000003171 -0.000060817 0.000053685 10 6 -0.000031349 -0.000036548 0.000010863 11 1 0.000024792 -0.000032761 0.000000493 12 1 0.000029424 -0.000026854 -0.000029288 13 6 -0.000250687 0.000087597 -0.000010009 14 1 0.000012919 0.000007192 -0.000025179 15 1 0.000005569 0.000011288 -0.000003286 16 6 0.000106496 0.000112186 -0.000200082 17 1 -0.000032441 0.000051040 -0.000015943 18 1 0.000003372 0.000058226 0.000090918 19 6 0.000011255 0.000027535 0.000371306 20 1 -0.000034714 0.000085917 -0.000022932 21 1 -0.000021254 -0.000075826 -0.000051212 22 6 -0.000023183 0.000144046 -0.000125192 23 1 -0.000005694 0.000039024 0.000055393 24 1 -0.000020507 -0.000025910 0.000006644 25 6 0.000103368 -0.000141738 0.000023995 26 1 0.000030636 -0.000008795 -0.000028331 27 1 -0.000027657 -0.000050518 0.000015332 28 6 -0.000359488 0.000125375 -0.000242315 29 1 0.000092631 -0.000031779 -0.000005455 30 1 0.000016573 0.000020527 0.000070378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116160 RMS 0.000228048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826718 RMS 0.000142636 Search for a saddle point. Step number 50 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02174 0.00090 0.00135 0.00252 0.00371 Eigenvalues --- 0.01131 0.01439 0.01739 0.02017 0.02399 Eigenvalues --- 0.02782 0.03034 0.03062 0.03087 0.03164 Eigenvalues --- 0.03182 0.03269 0.03372 0.03413 0.03502 Eigenvalues --- 0.03684 0.04219 0.04293 0.04469 0.04625 Eigenvalues --- 0.05537 0.06053 0.06599 0.06714 0.06850 Eigenvalues --- 0.06871 0.07104 0.07328 0.07361 0.07471 Eigenvalues --- 0.07622 0.07857 0.07975 0.08887 0.09323 Eigenvalues --- 0.09632 0.09641 0.10058 0.11272 0.12978 Eigenvalues --- 0.14004 0.15074 0.16021 0.16539 0.17108 Eigenvalues --- 0.17856 0.23441 0.24230 0.24650 0.24732 Eigenvalues --- 0.25066 0.25213 0.25385 0.25406 0.25417 Eigenvalues --- 0.25448 0.25452 0.25479 0.25583 0.26353 Eigenvalues --- 0.26406 0.27220 0.27464 0.27561 0.30653 Eigenvalues --- 0.31699 0.32080 0.33281 0.34750 0.34803 Eigenvalues --- 0.35322 0.35599 0.41506 0.41976 0.42370 Eigenvalues --- 0.49387 0.51358 0.68156 1.42081 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D28 D18 1 -0.36411 -0.29043 -0.23646 0.22366 -0.21005 D29 D30 D1 D11 D9 1 0.20895 0.20794 0.19241 0.19028 0.18128 RFO step: Lambda0=5.174725870D-07 Lambda=-2.01674328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00878779 RMS(Int)= 0.00003817 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 -0.00073 0.00000 -0.00038 -0.00038 2.63394 R2 2.65374 -0.00082 0.00000 -0.00257 -0.00257 2.65118 R3 2.82271 -0.00008 0.00000 -0.00030 -0.00030 2.82241 R4 2.70761 0.00083 0.00000 0.00224 0.00224 2.70985 R5 2.80124 -0.00011 0.00000 -0.00072 -0.00072 2.80053 R6 2.05222 -0.00003 0.00000 -0.00013 -0.00013 2.05210 R7 2.82782 0.00008 0.00000 0.00040 0.00040 2.82822 R8 2.04159 -0.00003 0.00000 -0.00024 -0.00024 2.04134 R9 2.82862 -0.00001 0.00000 -0.00061 -0.00062 2.82801 R10 2.09467 -0.00002 0.00000 -0.00016 -0.00016 2.09451 R11 2.09674 -0.00005 0.00000 -0.00018 -0.00018 2.09656 R12 2.90706 -0.00001 0.00000 -0.00007 -0.00007 2.90699 R13 2.08747 -0.00002 0.00000 -0.00007 -0.00007 2.08740 R14 2.09216 -0.00005 0.00000 -0.00019 -0.00019 2.09197 R15 2.90305 -0.00011 0.00000 -0.00043 -0.00043 2.90262 R16 2.08749 -0.00001 0.00000 -0.00003 -0.00003 2.08746 R17 2.09200 0.00000 0.00000 0.00011 0.00011 2.09211 R18 2.90770 0.00008 0.00000 0.00015 0.00015 2.90785 R19 2.09764 0.00001 0.00000 0.00019 0.00019 2.09783 R20 2.09761 -0.00007 0.00000 -0.00038 -0.00038 2.09723 R21 2.08830 0.00000 0.00000 -0.00032 -0.00032 2.08798 R22 2.08671 -0.00003 0.00000 0.00028 0.00028 2.08699 R23 2.95310 0.00009 0.00000 0.00020 0.00021 2.95331 R24 2.08532 -0.00001 0.00000 -0.00010 -0.00010 2.08522 R25 2.08953 0.00000 0.00000 0.00014 0.00014 2.08968 R26 2.92918 0.00020 0.00000 0.00070 0.00070 2.92987 R27 2.09030 0.00000 0.00000 -0.00026 -0.00026 2.09004 R28 2.08461 -0.00001 0.00000 0.00015 0.00015 2.08476 R29 2.95828 0.00005 0.00000 0.00060 0.00059 2.95886 R30 2.08693 -0.00006 0.00000 -0.00058 -0.00058 2.08635 R31 2.08538 0.00001 0.00000 0.00024 0.00024 2.08562 A1 1.88624 -0.00069 0.00000 -0.00026 -0.00027 1.88597 A2 2.22907 0.00027 0.00000 -0.00108 -0.00109 2.22798 A3 2.15932 0.00043 0.00000 0.00205 0.00205 2.16137 A4 1.86964 -0.00047 0.00000 -0.00022 -0.00022 1.86942 A5 2.33738 0.00034 0.00000 0.00076 0.00076 2.33814 A6 2.01395 0.00015 0.00000 0.00011 0.00011 2.01406 A7 2.15019 -0.00006 0.00000 -0.00034 -0.00034 2.14985 A8 2.10451 -0.00026 0.00000 -0.00185 -0.00186 2.10265 A9 2.01026 0.00030 0.00000 0.00172 0.00172 2.01197 A10 2.11514 0.00001 0.00000 -0.00033 -0.00032 2.11482 A11 1.94912 -0.00016 0.00000 -0.00209 -0.00212 1.94700 A12 2.04613 0.00009 0.00000 0.00008 0.00008 2.04621 A13 1.91382 0.00005 0.00000 0.00036 0.00037 1.91418 A14 1.91030 0.00002 0.00000 -0.00042 -0.00042 1.90988 A15 1.94644 -0.00013 0.00000 -0.00059 -0.00059 1.94585 A16 1.84866 -0.00001 0.00000 0.00031 0.00031 1.84897 A17 1.92239 0.00002 0.00000 0.00001 0.00001 1.92239 A18 1.91970 0.00006 0.00000 0.00038 0.00038 1.92007 A19 1.91941 0.00007 0.00000 0.00021 0.00021 1.91962 A20 1.91377 -0.00002 0.00000 -0.00023 -0.00022 1.91355 A21 1.93761 -0.00008 0.00000 0.00005 0.00005 1.93766 A22 1.85529 0.00000 0.00000 0.00035 0.00035 1.85564 A23 1.92405 -0.00002 0.00000 -0.00040 -0.00039 1.92366 A24 1.91191 0.00005 0.00000 0.00002 0.00002 1.91194 A25 1.92329 0.00000 0.00000 -0.00007 -0.00007 1.92322 A26 1.91077 0.00001 0.00000 -0.00010 -0.00010 1.91066 A27 1.93918 -0.00004 0.00000 0.00050 0.00049 1.93967 A28 1.85696 -0.00001 0.00000 -0.00025 -0.00025 1.85671 A29 1.91904 0.00008 0.00000 0.00023 0.00023 1.91927 A30 1.91279 -0.00004 0.00000 -0.00034 -0.00033 1.91246 A31 1.96389 0.00011 0.00000 0.00192 0.00192 1.96581 A32 1.91258 -0.00001 0.00000 -0.00022 -0.00022 1.91236 A33 1.90812 -0.00008 0.00000 -0.00146 -0.00146 1.90666 A34 1.91578 -0.00008 0.00000 -0.00129 -0.00129 1.91450 A35 1.91546 0.00004 0.00000 0.00083 0.00083 1.91629 A36 1.84416 0.00002 0.00000 0.00010 0.00010 1.84426 A37 1.96750 0.00005 0.00000 0.00165 0.00165 1.96915 A38 1.94337 0.00000 0.00000 -0.00144 -0.00144 1.94193 A39 1.83681 -0.00010 0.00000 0.00002 0.00001 1.83682 A40 1.86084 -0.00002 0.00000 -0.00014 -0.00014 1.86069 A41 1.91913 0.00007 0.00000 0.00104 0.00104 1.92017 A42 1.93766 0.00000 0.00000 -0.00113 -0.00113 1.93653 A43 1.90607 -0.00005 0.00000 -0.00077 -0.00076 1.90531 A44 1.89188 -0.00001 0.00000 -0.00070 -0.00070 1.89118 A45 2.00152 0.00004 0.00000 0.00218 0.00217 2.00369 A46 1.86223 0.00001 0.00000 0.00008 0.00007 1.86231 A47 1.90032 0.00003 0.00000 0.00020 0.00020 1.90052 A48 1.89684 -0.00002 0.00000 -0.00112 -0.00112 1.89573 A49 1.89155 -0.00009 0.00000 0.00007 0.00008 1.89163 A50 1.89994 0.00005 0.00000 -0.00090 -0.00088 1.89906 A51 2.01285 0.00012 0.00000 0.00212 0.00208 2.01494 A52 1.86514 0.00001 0.00000 -0.00014 -0.00014 1.86500 A53 1.88400 -0.00001 0.00000 0.00022 0.00023 1.88423 A54 1.90485 -0.00009 0.00000 -0.00149 -0.00148 1.90338 A55 1.85090 0.00001 0.00000 -0.00069 -0.00073 1.85017 A56 1.98226 0.00013 0.00000 0.00119 0.00120 1.98346 A57 1.93559 -0.00013 0.00000 -0.00044 -0.00043 1.93516 A58 1.90674 -0.00003 0.00000 0.00071 0.00072 1.90746 A59 1.93212 0.00003 0.00000 -0.00054 -0.00052 1.93159 A60 1.85720 0.00000 0.00000 -0.00024 -0.00024 1.85696 D1 0.38492 0.00007 0.00000 0.00211 0.00210 0.38702 D2 3.12281 0.00011 0.00000 0.00408 0.00408 3.12689 D3 -2.61921 -0.00004 0.00000 -0.00369 -0.00368 -2.62289 D4 0.11869 0.00000 0.00000 -0.00171 -0.00171 0.11698 D5 0.74094 -0.00005 0.00000 -0.00239 -0.00239 0.73854 D6 -2.61461 -0.00013 0.00000 -0.00491 -0.00492 -2.61952 D7 -2.53136 0.00005 0.00000 0.00283 0.00283 -2.52853 D8 0.39629 -0.00003 0.00000 0.00030 0.00030 0.39659 D9 -1.19436 0.00002 0.00000 0.00859 0.00859 -1.18576 D10 0.82652 0.00004 0.00000 0.00894 0.00893 0.83545 D11 2.95476 0.00004 0.00000 0.00873 0.00873 2.96349 D12 2.10451 -0.00003 0.00000 0.00218 0.00218 2.10669 D13 -2.15780 -0.00001 0.00000 0.00253 0.00252 -2.15527 D14 -0.02956 -0.00001 0.00000 0.00232 0.00232 -0.02724 D15 -2.30303 0.00001 0.00000 -0.00577 -0.00577 -2.30880 D16 1.45444 0.00009 0.00000 -0.00205 -0.00204 1.45240 D17 1.15712 -0.00010 0.00000 -0.00752 -0.00752 1.14960 D18 -1.36860 -0.00003 0.00000 -0.00380 -0.00379 -1.37238 D19 2.15046 0.00000 0.00000 -0.00822 -0.00821 2.14225 D20 0.05995 -0.00002 0.00000 -0.00815 -0.00815 0.05179 D21 -2.04098 0.00004 0.00000 -0.00602 -0.00602 -2.04699 D22 -1.41968 -0.00006 0.00000 -0.00616 -0.00616 -1.42584 D23 2.77299 -0.00008 0.00000 -0.00610 -0.00610 2.76689 D24 0.67207 -0.00002 0.00000 -0.00396 -0.00396 0.66811 D25 0.01309 0.00004 0.00000 -0.00380 -0.00380 0.00929 D26 -2.12352 0.00007 0.00000 -0.00331 -0.00331 -2.12683 D27 2.14611 0.00011 0.00000 -0.00249 -0.00249 2.14362 D28 2.95707 -0.00007 0.00000 -0.00633 -0.00634 2.95074 D29 0.82046 -0.00004 0.00000 -0.00584 -0.00584 0.81462 D30 -1.19309 -0.00001 0.00000 -0.00502 -0.00502 -1.19812 D31 0.72062 -0.00004 0.00000 0.01299 0.01298 0.73361 D32 -1.37354 -0.00008 0.00000 0.01188 0.01188 -1.36166 D33 2.81919 -0.00008 0.00000 0.01168 0.01167 2.83087 D34 -1.83165 0.00005 0.00000 0.01667 0.01667 -1.81498 D35 2.35737 0.00001 0.00000 0.01556 0.01557 2.37294 D36 0.26692 0.00002 0.00000 0.01536 0.01536 0.28228 D37 -2.83100 0.00001 0.00000 -0.00144 -0.00144 -2.83244 D38 1.41810 -0.00003 0.00000 -0.00186 -0.00186 1.41624 D39 -0.69690 -0.00002 0.00000 -0.00177 -0.00177 -0.69867 D40 1.32306 0.00001 0.00000 -0.00151 -0.00151 1.32155 D41 -0.71103 -0.00002 0.00000 -0.00192 -0.00192 -0.71295 D42 -2.82603 -0.00001 0.00000 -0.00183 -0.00183 -2.82786 D43 -0.70819 -0.00002 0.00000 -0.00211 -0.00211 -0.71030 D44 -2.74227 -0.00005 0.00000 -0.00253 -0.00253 -2.74480 D45 1.42591 -0.00005 0.00000 -0.00244 -0.00244 1.42347 D46 -3.05555 -0.00003 0.00000 -0.00189 -0.00189 -3.05744 D47 -1.01895 -0.00004 0.00000 -0.00230 -0.00230 -1.02124 D48 1.09617 -0.00011 0.00000 -0.00247 -0.00246 1.09371 D49 -0.92416 -0.00001 0.00000 -0.00186 -0.00186 -0.92602 D50 1.11244 -0.00001 0.00000 -0.00227 -0.00227 1.11017 D51 -3.05562 -0.00008 0.00000 -0.00244 -0.00244 -3.05806 D52 1.11154 0.00001 0.00000 -0.00165 -0.00165 1.10988 D53 -3.13505 0.00000 0.00000 -0.00206 -0.00206 -3.13711 D54 -1.01993 -0.00007 0.00000 -0.00223 -0.00223 -1.02215 D55 -0.73304 0.00002 0.00000 0.00472 0.00472 -0.72832 D56 1.40177 0.00002 0.00000 0.00483 0.00483 1.40660 D57 -2.86191 0.00002 0.00000 0.00469 0.00469 -2.85722 D58 -2.86697 -0.00001 0.00000 0.00432 0.00432 -2.86265 D59 -0.73216 -0.00001 0.00000 0.00443 0.00443 -0.72773 D60 1.28735 -0.00001 0.00000 0.00429 0.00429 1.29164 D61 1.38089 -0.00002 0.00000 0.00469 0.00469 1.38558 D62 -2.76749 -0.00002 0.00000 0.00480 0.00480 -2.76268 D63 -0.74798 -0.00002 0.00000 0.00466 0.00466 -0.74332 D64 2.53497 0.00000 0.00000 0.00207 0.00207 2.53704 D65 -1.72566 -0.00002 0.00000 0.00136 0.00136 -1.72430 D66 0.39704 -0.00003 0.00000 0.00086 0.00086 0.39789 D67 -1.62470 0.00004 0.00000 0.00462 0.00462 -1.62008 D68 0.39785 0.00002 0.00000 0.00391 0.00391 0.40176 D69 2.52055 0.00001 0.00000 0.00341 0.00341 2.52395 D70 0.43029 0.00006 0.00000 0.00440 0.00440 0.43469 D71 2.45284 0.00004 0.00000 0.00369 0.00370 2.45654 D72 -1.70765 0.00003 0.00000 0.00319 0.00319 -1.70446 D73 1.18803 0.00000 0.00000 0.01118 0.01119 1.19921 D74 -3.07263 -0.00001 0.00000 0.01058 0.01058 -3.06205 D75 -0.92546 0.00000 0.00000 0.00942 0.00943 -0.91603 D76 -0.95302 0.00002 0.00000 0.01050 0.01050 -0.94251 D77 1.06951 0.00001 0.00000 0.00990 0.00990 1.07941 D78 -3.06650 0.00001 0.00000 0.00874 0.00875 -3.05776 D79 -2.97517 0.00000 0.00000 0.01092 0.01091 -2.96425 D80 -0.95264 -0.00001 0.00000 0.01031 0.01031 -0.94233 D81 1.19453 0.00000 0.00000 0.00916 0.00916 1.20369 D82 0.31518 -0.00018 0.00000 -0.01603 -0.01603 0.29915 D83 2.45791 -0.00004 0.00000 -0.01462 -0.01462 2.44329 D84 -1.78564 -0.00004 0.00000 -0.01479 -0.01479 -1.80043 D85 -1.80239 -0.00014 0.00000 -0.01770 -0.01770 -1.82009 D86 0.34034 0.00000 0.00000 -0.01628 -0.01628 0.32406 D87 2.37997 0.00000 0.00000 -0.01646 -0.01645 2.36352 D88 2.45974 -0.00009 0.00000 -0.01687 -0.01687 2.44287 D89 -1.68071 0.00004 0.00000 -0.01545 -0.01546 -1.69617 D90 0.35892 0.00004 0.00000 -0.01563 -0.01562 0.34330 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.049389 0.001800 NO RMS Displacement 0.008785 0.001200 NO Predicted change in Energy=-9.882934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624879 0.328022 0.532900 2 6 0 0.719700 0.400562 0.892865 3 6 0 -1.144280 -0.875989 1.031731 4 1 0 -0.918034 -1.254964 2.023910 5 6 0 1.162310 -0.940211 1.143375 6 1 0 1.724210 -1.186585 2.032459 7 6 0 -1.378049 1.247156 -0.371884 8 1 0 -1.473816 2.243551 0.104040 9 1 0 -0.795373 1.408585 -1.302103 10 6 0 -2.769562 0.686949 -0.712856 11 1 0 -3.173658 1.197178 -1.605340 12 1 0 -3.471558 0.905252 0.114818 13 6 0 -2.710075 -0.829506 -0.949755 14 1 0 -3.696603 -1.203238 -1.277334 15 1 0 -2.004263 -1.046792 -1.774548 16 6 0 -2.262294 -1.572467 0.321192 17 1 0 -3.125110 -1.689114 1.009902 18 1 0 -1.944539 -2.603617 0.061508 19 6 0 1.796008 1.391506 0.656559 20 1 0 2.244277 1.768970 1.593258 21 1 0 1.415934 2.273172 0.110773 22 6 0 2.873592 0.634807 -0.185249 23 1 0 3.339220 1.339553 -0.895270 24 1 0 3.674553 0.296227 0.497860 25 6 0 2.341952 -0.591512 -0.970941 26 1 0 1.677850 -0.228004 -1.777211 27 1 0 3.192191 -1.096404 -1.460065 28 6 0 1.544032 -1.638979 -0.123738 29 1 0 0.679565 -1.998759 -0.708698 30 1 0 2.167284 -2.524852 0.088049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393819 0.000000 3 C 1.402944 2.263468 0.000000 4 H 2.194287 2.588861 1.085923 0.000000 5 C 2.274894 1.433992 2.310183 2.280843 0.000000 6 H 3.171898 2.196987 3.053876 2.643143 1.080232 7 C 1.493555 2.591691 2.555881 3.494574 3.678860 8 H 2.138660 2.971593 3.271197 4.029193 4.262126 9 H 2.136334 2.851218 3.284478 4.262851 3.915320 10 C 2.506073 3.851664 2.850948 3.832632 4.642507 11 H 3.438572 4.694025 3.920528 4.926692 5.560979 12 H 2.934547 4.292635 3.070793 3.851188 5.092779 13 C 2.808234 4.083096 2.525898 3.497872 4.403273 14 H 3.880360 5.175488 3.457344 4.315244 5.434893 15 H 3.019459 4.077978 2.940059 3.956199 4.307299 16 C 2.517500 3.621042 1.496631 2.192508 3.578218 17 H 3.247695 4.377557 2.141340 2.467363 4.354382 18 H 3.249342 4.100539 2.136925 2.592990 3.686444 19 C 2.647071 1.481974 3.731967 4.029823 2.464846 20 H 3.381235 2.165046 4.335140 4.396573 2.951730 21 H 2.850740 2.145479 4.161739 4.642763 3.384734 22 C 3.584572 2.420010 4.461708 4.777870 2.678509 23 H 4.333237 3.307720 5.359452 5.777313 3.753976 24 H 4.299692 2.982963 4.988011 5.082015 2.873470 25 C 3.450966 2.662646 4.030562 4.476249 2.446115 26 H 3.308828 2.905590 4.034161 4.716119 3.050056 27 H 4.535519 3.726983 5.006257 5.390471 3.304953 28 C 3.000740 2.423372 3.023951 3.289624 1.496517 29 H 2.942287 2.885023 2.759731 3.251569 2.187177 30 H 4.016586 3.361737 3.817819 3.857378 2.152852 6 7 8 9 10 6 H 0.000000 7 C 4.618222 0.000000 8 H 5.070701 1.108368 0.000000 9 H 4.919605 1.109449 1.770506 0.000000 10 C 5.589354 1.538312 2.183870 2.182978 0.000000 11 H 6.550192 2.179019 2.627992 2.406841 1.104606 12 H 5.920231 2.176363 2.404606 3.069686 1.107022 13 C 5.355744 2.533920 3.475989 2.966358 1.535999 14 H 6.351395 3.492844 4.327740 3.903763 2.179643 15 H 5.330512 2.760762 3.825810 2.777318 2.172264 16 C 4.355405 3.035213 3.902672 3.697785 2.536048 17 H 4.981371 3.685544 4.360414 4.513178 2.956346 18 H 4.399130 3.916273 4.870157 4.390647 3.479673 19 C 2.923151 3.339636 3.423888 3.248370 4.818312 20 H 3.032932 4.153952 4.033263 4.213368 5.623835 21 H 3.969614 3.015296 2.889910 2.762899 4.551137 22 C 3.091404 4.299564 4.644535 3.912467 5.668005 23 H 4.190612 4.747114 4.998115 4.155134 6.146250 24 H 2.890945 5.214355 5.518411 4.945447 6.568494 25 C 3.123480 4.192609 4.873731 3.735353 5.275287 26 H 3.928691 3.672814 4.425008 3.003495 4.663633 27 H 3.789568 5.250096 5.947550 4.711750 6.267470 28 C 2.210499 4.114597 4.922736 4.018582 4.936000 29 H 3.043822 3.857873 4.826468 3.759995 4.371444 30 H 2.401666 5.197015 5.999628 5.116814 5.943868 11 12 13 14 15 11 H 0.000000 12 H 1.770003 0.000000 13 C 2.179942 2.173145 0.000000 14 H 2.478518 2.536625 1.104637 0.000000 15 H 2.536043 3.087578 1.107098 1.770794 0.000000 16 C 3.494716 2.764779 1.538768 2.179188 2.176015 17 H 3.895193 2.766213 2.179779 2.407100 3.069534 18 H 4.328413 3.827113 2.180864 2.612143 2.407981 19 C 5.463655 5.317629 5.274269 6.375062 5.128122 20 H 6.317594 5.966788 6.145291 7.236600 6.109070 21 H 5.016689 5.075313 5.270226 6.336427 5.125851 22 C 6.237159 6.357995 5.822887 6.909307 5.398807 23 H 6.553019 6.898956 6.426644 7.490965 5.917819 24 H 7.220329 7.182237 6.642765 7.728754 6.262307 25 C 5.832994 6.100498 5.057673 6.077189 4.443270 26 H 5.059428 5.601825 4.505593 5.485044 3.772052 27 H 6.767988 7.133894 5.930294 6.892045 5.206198 28 C 5.700485 5.629046 4.408512 5.383763 3.958062 29 H 5.085795 5.132571 3.593733 4.484088 3.040594 30 H 6.726569 6.600218 5.266865 6.164099 4.801639 16 17 18 19 20 16 C 0.000000 17 H 1.110126 0.000000 18 H 1.109808 1.769043 0.000000 19 C 5.036608 5.816568 5.505160 0.000000 20 H 5.752611 6.413187 6.245955 1.104912 0.000000 21 H 5.325653 6.093375 5.922692 1.104389 1.771478 22 C 5.613008 6.543196 5.810565 1.562825 2.201239 23 H 6.429354 7.388509 6.661991 2.189150 2.752466 24 H 6.226506 7.102054 6.338272 2.180310 2.326920 25 C 4.881696 5.917536 4.846496 2.622817 3.486622 26 H 4.662147 5.742061 4.705968 2.925749 3.958384 27 H 5.757684 6.808842 5.565328 3.552341 4.293215 28 C 3.832819 4.805053 3.624220 3.139457 3.879759 29 H 3.145939 4.186289 2.800891 3.821553 4.684348 30 H 4.536800 5.436700 4.112664 3.974784 4.550658 21 22 23 24 25 21 H 0.000000 22 C 2.212834 0.000000 23 H 2.362794 1.103452 0.000000 24 H 3.026467 1.105809 1.772509 0.000000 25 C 3.199067 1.550423 2.174691 2.172851 0.000000 26 H 3.144672 2.169927 2.448511 3.072066 1.106002 27 H 4.120275 2.173420 2.504895 2.450626 1.103207 28 C 3.921266 2.634694 3.562248 2.944575 1.565764 29 H 4.411708 3.467481 4.272342 3.961401 2.193775 30 H 4.856550 3.249155 4.156197 3.224638 2.211283 26 27 28 29 30 26 H 0.000000 27 H 1.774240 0.000000 28 C 2.177781 2.190111 0.000000 29 H 2.296490 2.773461 1.104049 0.000000 30 H 2.999042 2.342553 1.103662 1.767736 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 -0.509629 0.464520 0.582472 2 6 0 0.860154 0.399123 0.831772 3 6 0 -1.084076 -0.749154 0.988991 4 1 0 -0.813244 -1.255568 1.910632 5 6 0 1.211629 -0.989688 0.895033 6 1 0 1.818739 -1.376657 1.700374 7 6 0 -1.253998 1.533426 -0.148322 8 1 0 -1.232485 2.472292 0.440361 9 1 0 -0.733632 1.759630 -1.101700 10 6 0 -2.708126 1.116816 -0.428232 11 1 0 -3.137482 1.754368 -1.221538 12 1 0 -3.324471 1.287179 0.475423 13 6 0 -2.789048 -0.362381 -0.834094 14 1 0 -3.824699 -0.624588 -1.114981 15 1 0 -2.168607 -0.532341 -1.735111 16 6 0 -2.305816 -1.277430 0.304756 17 1 0 -3.119589 -1.411390 1.047863 18 1 0 -2.092855 -2.291545 -0.092602 19 6 0 1.991160 1.331719 0.614199 20 1 0 2.539115 1.565370 1.544780 21 1 0 1.642214 2.295419 0.202867 22 6 0 2.936431 0.602888 -0.394606 23 1 0 3.401074 1.350199 -1.060368 24 1 0 3.757845 0.131419 0.176190 25 6 0 2.249080 -0.483302 -1.261526 26 1 0 1.556190 0.017393 -1.963272 27 1 0 3.015811 -0.987331 -1.874017 28 6 0 1.437252 -1.562415 -0.469020 29 1 0 0.504198 -1.789680 -1.013709 30 1 0 2.001799 -2.508903 -0.409723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7316085 0.6674438 0.5967297 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 416.6013311001 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000634 0.000301 -0.000310 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903684130687E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0021 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 0.000040397 0.000403565 0.000056286 2 6 0.000288358 -0.000264139 0.000123240 3 6 -0.000200974 -0.000255516 0.000078977 4 1 0.000016165 -0.000061556 -0.000018713 5 6 -0.000084643 0.000324132 -0.000164917 6 1 -0.000096334 0.000008131 0.000046668 7 6 0.000007341 -0.000024751 -0.000066228 8 1 0.000013935 0.000009653 -0.000013088 9 1 -0.000011048 -0.000019425 -0.000020678 10 6 -0.000036627 0.000039021 -0.000013845 11 1 0.000009147 0.000017548 -0.000002374 12 1 -0.000022332 -0.000005409 0.000002690 13 6 0.000018364 -0.000054494 -0.000025695 14 1 0.000009303 -0.000024271 0.000008523 15 1 -0.000001744 0.000019083 -0.000004999 16 6 -0.000041232 -0.000068021 0.000098511 17 1 0.000017102 0.000022507 0.000012395 18 1 -0.000051031 -0.000041676 -0.000030972 19 6 0.000001336 -0.000009780 -0.000029372 20 1 -0.000003295 -0.000004733 0.000001652 21 1 0.000005345 0.000000912 -0.000010036 22 6 0.000013842 -0.000004844 0.000035640 23 1 0.000008228 -0.000007981 -0.000005353 24 1 -0.000002533 0.000004676 0.000008704 25 6 0.000041564 -0.000015531 -0.000012546 26 1 -0.000019140 0.000005532 0.000013185 27 1 -0.000010273 0.000015432 -0.000028263 28 6 0.000114136 -0.000032198 0.000009252 29 1 -0.000023122 0.000023427 -0.000040506 30 1 -0.000000237 0.000000708 -0.000008136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403565 RMS 0.000085927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442595 RMS 0.000053729 Search for a saddle point. Step number 51 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01949 0.00058 0.00106 0.00259 0.00364 Eigenvalues --- 0.01121 0.01444 0.01735 0.02033 0.02391 Eigenvalues --- 0.02772 0.03038 0.03062 0.03088 0.03163 Eigenvalues --- 0.03181 0.03263 0.03370 0.03406 0.03501 Eigenvalues --- 0.03686 0.04217 0.04292 0.04462 0.04621 Eigenvalues --- 0.05539 0.06053 0.06599 0.06714 0.06850 Eigenvalues --- 0.06870 0.07105 0.07323 0.07361 0.07471 Eigenvalues --- 0.07621 0.07868 0.07977 0.08883 0.09319 Eigenvalues --- 0.09634 0.09641 0.10059 0.11277 0.12966 Eigenvalues --- 0.14027 0.15083 0.16017 0.16535 0.17100 Eigenvalues --- 0.17855 0.23422 0.24226 0.24650 0.24731 Eigenvalues --- 0.25065 0.25197 0.25385 0.25406 0.25417 Eigenvalues --- 0.25447 0.25452 0.25478 0.25576 0.26352 Eigenvalues --- 0.26406 0.27222 0.27464 0.27560 0.30588 Eigenvalues --- 0.31699 0.32061 0.33309 0.34749 0.34803 Eigenvalues --- 0.35318 0.35596 0.41505 0.41976 0.42407 Eigenvalues --- 0.49389 0.51380 0.68158 1.42050 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D28 D18 1 -0.36268 -0.28907 -0.24635 0.22117 -0.21525 D30 D29 D1 D11 D9 1 0.20662 0.20656 0.19531 0.18777 0.17807 RFO step: Lambda0=8.261768282D-09 Lambda=-2.99552262D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320405 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63394 0.00021 0.00000 0.00050 0.00050 2.63443 R2 2.65118 0.00044 0.00000 0.00128 0.00128 2.65246 R3 2.82241 0.00004 0.00000 -0.00008 -0.00008 2.82233 R4 2.70985 -0.00031 0.00000 -0.00093 -0.00093 2.70892 R5 2.80053 0.00003 0.00000 0.00019 0.00019 2.80072 R6 2.05210 0.00001 0.00000 0.00016 0.00016 2.05226 R7 2.82822 0.00003 0.00000 -0.00022 -0.00022 2.82800 R8 2.04134 -0.00001 0.00000 0.00003 0.00003 2.04137 R9 2.82801 0.00009 0.00000 0.00018 0.00018 2.82819 R10 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 R11 2.09656 0.00001 0.00000 0.00015 0.00015 2.09670 R12 2.90699 0.00007 0.00000 0.00021 0.00021 2.90720 R13 2.08740 0.00001 0.00000 0.00007 0.00007 2.08747 R14 2.09197 0.00002 0.00000 0.00002 0.00002 2.09199 R15 2.90262 0.00008 0.00000 0.00026 0.00026 2.90288 R16 2.08746 0.00000 0.00000 0.00004 0.00004 2.08750 R17 2.09211 0.00000 0.00000 -0.00002 -0.00002 2.09209 R18 2.90785 0.00003 0.00000 0.00007 0.00007 2.90792 R19 2.09783 -0.00001 0.00000 -0.00007 -0.00007 2.09777 R20 2.09723 0.00003 0.00000 0.00026 0.00026 2.09750 R21 2.08798 0.00000 0.00000 -0.00006 -0.00006 2.08792 R22 2.08699 0.00000 0.00000 0.00010 0.00010 2.08709 R23 2.95331 -0.00002 0.00000 -0.00010 -0.00010 2.95321 R24 2.08522 0.00000 0.00000 -0.00007 -0.00007 2.08516 R25 2.08968 0.00000 0.00000 0.00011 0.00011 2.08979 R26 2.92987 -0.00003 0.00000 0.00004 0.00004 2.92992 R27 2.09004 0.00000 0.00000 0.00003 0.00003 2.09007 R28 2.08476 0.00000 0.00000 -0.00009 -0.00009 2.08467 R29 2.95886 -0.00001 0.00000 0.00017 0.00017 2.95904 R30 2.08635 0.00003 0.00000 0.00045 0.00045 2.08680 R31 2.08562 0.00000 0.00000 -0.00031 -0.00031 2.08530 A1 1.88597 0.00006 0.00000 -0.00010 -0.00010 1.88587 A2 2.22798 0.00006 0.00000 0.00076 0.00076 2.22874 A3 2.16137 -0.00012 0.00000 -0.00081 -0.00081 2.16057 A4 1.86942 -0.00008 0.00000 -0.00009 -0.00009 1.86933 A5 2.33814 0.00010 0.00000 -0.00030 -0.00030 2.33784 A6 2.01406 -0.00001 0.00000 0.00016 0.00016 2.01422 A7 2.14985 0.00001 0.00000 -0.00013 -0.00014 2.14972 A8 2.10265 0.00006 0.00000 0.00096 0.00096 2.10361 A9 2.01197 -0.00007 0.00000 -0.00058 -0.00058 2.01140 A10 2.11482 -0.00003 0.00000 0.00038 0.00038 2.11520 A11 1.94700 0.00003 0.00000 0.00023 0.00023 1.94723 A12 2.04621 0.00001 0.00000 0.00035 0.00035 2.04656 A13 1.91418 0.00000 0.00000 0.00019 0.00019 1.91437 A14 1.90988 -0.00001 0.00000 -0.00013 -0.00013 1.90975 A15 1.94585 0.00003 0.00000 0.00038 0.00038 1.94624 A16 1.84897 0.00001 0.00000 -0.00008 -0.00008 1.84889 A17 1.92239 -0.00001 0.00000 0.00005 0.00005 1.92244 A18 1.92007 -0.00001 0.00000 -0.00043 -0.00043 1.91964 A19 1.91962 -0.00004 0.00000 -0.00051 -0.00051 1.91911 A20 1.91355 0.00000 0.00000 0.00028 0.00028 1.91383 A21 1.93766 0.00006 0.00000 0.00038 0.00038 1.93804 A22 1.85564 0.00001 0.00000 -0.00002 -0.00002 1.85562 A23 1.92366 0.00000 0.00000 -0.00006 -0.00006 1.92360 A24 1.91194 -0.00003 0.00000 -0.00008 -0.00008 1.91185 A25 1.92322 0.00000 0.00000 -0.00006 -0.00006 1.92316 A26 1.91066 -0.00002 0.00000 -0.00022 -0.00022 1.91044 A27 1.93967 0.00003 0.00000 0.00051 0.00051 1.94018 A28 1.85671 0.00001 0.00000 0.00001 0.00001 1.85673 A29 1.91927 -0.00003 0.00000 -0.00047 -0.00047 1.91880 A30 1.91246 0.00001 0.00000 0.00021 0.00021 1.91266 A31 1.96581 -0.00003 0.00000 -0.00025 -0.00025 1.96556 A32 1.91236 -0.00001 0.00000 -0.00018 -0.00018 1.91219 A33 1.90666 0.00006 0.00000 0.00041 0.00041 1.90707 A34 1.91450 0.00003 0.00000 0.00036 0.00036 1.91486 A35 1.91629 -0.00003 0.00000 -0.00040 -0.00040 1.91589 A36 1.84426 -0.00001 0.00000 0.00006 0.00006 1.84432 A37 1.96915 -0.00003 0.00000 0.00020 0.00020 1.96935 A38 1.94193 0.00001 0.00000 -0.00042 -0.00042 1.94151 A39 1.83682 0.00005 0.00000 0.00026 0.00026 1.83708 A40 1.86069 0.00001 0.00000 0.00014 0.00014 1.86083 A41 1.92017 -0.00002 0.00000 -0.00007 -0.00007 1.92011 A42 1.93653 -0.00001 0.00000 -0.00012 -0.00012 1.93641 A43 1.90531 0.00003 0.00000 0.00034 0.00034 1.90565 A44 1.89118 -0.00001 0.00000 -0.00033 -0.00033 1.89085 A45 2.00369 -0.00002 0.00000 0.00002 0.00002 2.00371 A46 1.86231 0.00000 0.00000 -0.00006 -0.00006 1.86225 A47 1.90052 -0.00001 0.00000 0.00025 0.00025 1.90077 A48 1.89573 0.00003 0.00000 -0.00024 -0.00024 1.89549 A49 1.89163 0.00002 0.00000 0.00018 0.00018 1.89181 A50 1.89906 0.00000 0.00000 -0.00006 -0.00006 1.89900 A51 2.01494 -0.00003 0.00000 -0.00024 -0.00025 2.01469 A52 1.86500 -0.00001 0.00000 -0.00006 -0.00006 1.86494 A53 1.88423 -0.00001 0.00000 -0.00028 -0.00028 1.88395 A54 1.90338 0.00004 0.00000 0.00046 0.00046 1.90384 A55 1.85017 0.00001 0.00000 -0.00045 -0.00046 1.84972 A56 1.98346 -0.00002 0.00000 -0.00110 -0.00110 1.98236 A57 1.93516 0.00002 0.00000 0.00104 0.00104 1.93620 A58 1.90746 -0.00002 0.00000 -0.00036 -0.00036 1.90710 A59 1.93159 -0.00001 0.00000 0.00057 0.00057 1.93216 A60 1.85696 0.00001 0.00000 0.00032 0.00032 1.85728 D1 0.38702 0.00006 0.00000 0.00095 0.00095 0.38797 D2 3.12689 0.00007 0.00000 0.00029 0.00029 3.12718 D3 -2.62289 0.00008 0.00000 0.00223 0.00223 -2.62065 D4 0.11698 0.00009 0.00000 0.00157 0.00157 0.11855 D5 0.73854 -0.00003 0.00000 -0.00104 -0.00104 0.73750 D6 -2.61952 -0.00004 0.00000 0.00029 0.00029 -2.61923 D7 -2.52853 -0.00004 0.00000 -0.00212 -0.00212 -2.53065 D8 0.39659 -0.00004 0.00000 -0.00079 -0.00079 0.39580 D9 -1.18576 0.00002 0.00000 0.00003 0.00003 -1.18573 D10 0.83545 0.00002 0.00000 -0.00003 -0.00003 0.83542 D11 2.96349 0.00002 0.00000 -0.00042 -0.00042 2.96308 D12 2.10669 0.00003 0.00000 0.00142 0.00142 2.10812 D13 -2.15527 0.00003 0.00000 0.00136 0.00136 -2.15392 D14 -0.02724 0.00003 0.00000 0.00098 0.00098 -0.02626 D15 -2.30880 0.00012 0.00000 0.00147 0.00147 -2.30733 D16 1.45240 0.00009 0.00000 -0.00015 -0.00015 1.45225 D17 1.14960 0.00008 0.00000 0.00211 0.00211 1.15171 D18 -1.37238 0.00005 0.00000 0.00048 0.00048 -1.37190 D19 2.14225 -0.00001 0.00000 -0.00395 -0.00395 2.13830 D20 0.05179 0.00000 0.00000 -0.00396 -0.00396 0.04783 D21 -2.04699 -0.00002 0.00000 -0.00375 -0.00375 -2.05074 D22 -1.42584 -0.00001 0.00000 -0.00470 -0.00470 -1.43054 D23 2.76689 0.00000 0.00000 -0.00472 -0.00472 2.76217 D24 0.66811 -0.00002 0.00000 -0.00451 -0.00451 0.66360 D25 0.00929 0.00002 0.00000 -0.00040 -0.00040 0.00888 D26 -2.12683 0.00001 0.00000 -0.00057 -0.00057 -2.12741 D27 2.14362 0.00000 0.00000 -0.00078 -0.00078 2.14284 D28 2.95074 0.00002 0.00000 0.00086 0.00086 2.95160 D29 0.81462 0.00001 0.00000 0.00069 0.00069 0.81531 D30 -1.19812 0.00000 0.00000 0.00048 0.00048 -1.19764 D31 0.73361 0.00001 0.00000 0.00389 0.00389 0.73750 D32 -1.36166 0.00004 0.00000 0.00529 0.00529 -1.35637 D33 2.83087 0.00002 0.00000 0.00488 0.00488 2.83574 D34 -1.81498 0.00000 0.00000 0.00232 0.00232 -1.81266 D35 2.37294 0.00002 0.00000 0.00371 0.00371 2.37665 D36 0.28228 0.00000 0.00000 0.00331 0.00331 0.28558 D37 -2.83244 0.00000 0.00000 0.00028 0.00028 -2.83216 D38 1.41624 0.00001 0.00000 0.00044 0.00044 1.41668 D39 -0.69867 0.00002 0.00000 0.00010 0.00010 -0.69857 D40 1.32155 -0.00001 0.00000 -0.00025 -0.00025 1.32130 D41 -0.71295 0.00000 0.00000 -0.00010 -0.00010 -0.71305 D42 -2.82786 0.00001 0.00000 -0.00043 -0.00043 -2.82829 D43 -0.71030 0.00000 0.00000 0.00007 0.00007 -0.71023 D44 -2.74480 0.00001 0.00000 0.00023 0.00023 -2.74457 D45 1.42347 0.00001 0.00000 -0.00010 -0.00010 1.42336 D46 -3.05744 0.00000 0.00000 -0.00121 -0.00121 -3.05865 D47 -1.02124 0.00000 0.00000 -0.00136 -0.00136 -1.02260 D48 1.09371 0.00002 0.00000 -0.00092 -0.00092 1.09279 D49 -0.92602 0.00000 0.00000 -0.00165 -0.00165 -0.92767 D50 1.11017 -0.00001 0.00000 -0.00180 -0.00180 1.10838 D51 -3.05806 0.00001 0.00000 -0.00135 -0.00135 -3.05941 D52 1.10988 -0.00001 0.00000 -0.00176 -0.00176 1.10813 D53 -3.13711 -0.00001 0.00000 -0.00190 -0.00190 -3.13901 D54 -1.02215 0.00000 0.00000 -0.00146 -0.00146 -1.02362 D55 -0.72832 0.00001 0.00000 0.00115 0.00115 -0.72717 D56 1.40660 -0.00001 0.00000 0.00102 0.00102 1.40762 D57 -2.85722 -0.00002 0.00000 0.00108 0.00108 -2.85614 D58 -2.86265 0.00000 0.00000 0.00121 0.00121 -2.86144 D59 -0.72773 -0.00002 0.00000 0.00107 0.00107 -0.72666 D60 1.29164 -0.00003 0.00000 0.00113 0.00113 1.29277 D61 1.38558 0.00001 0.00000 0.00134 0.00134 1.38692 D62 -2.76268 -0.00001 0.00000 0.00121 0.00121 -2.76148 D63 -0.74332 -0.00002 0.00000 0.00127 0.00127 -0.74205 D64 2.53704 0.00002 0.00000 0.00468 0.00468 2.54172 D65 -1.72430 0.00002 0.00000 0.00461 0.00461 -1.71969 D66 0.39789 0.00004 0.00000 0.00408 0.00408 0.40197 D67 -1.62008 0.00000 0.00000 0.00504 0.00504 -1.61505 D68 0.40176 0.00000 0.00000 0.00497 0.00497 0.40673 D69 2.52395 0.00001 0.00000 0.00444 0.00444 2.52839 D70 0.43469 -0.00001 0.00000 0.00509 0.00509 0.43978 D71 2.45654 0.00000 0.00000 0.00502 0.00502 2.46156 D72 -1.70446 0.00001 0.00000 0.00449 0.00449 -1.69997 D73 1.19921 0.00000 0.00000 -0.00044 -0.00044 1.19877 D74 -3.06205 0.00000 0.00000 -0.00044 -0.00044 -3.06249 D75 -0.91603 0.00003 0.00000 -0.00006 -0.00005 -0.91608 D76 -0.94251 -0.00001 0.00000 -0.00109 -0.00109 -0.94360 D77 1.07941 0.00000 0.00000 -0.00109 -0.00109 1.07832 D78 -3.05776 0.00002 0.00000 -0.00070 -0.00070 -3.05846 D79 -2.96425 -0.00001 0.00000 -0.00103 -0.00103 -2.96528 D80 -0.94233 -0.00001 0.00000 -0.00103 -0.00103 -0.94336 D81 1.20369 0.00002 0.00000 -0.00064 -0.00064 1.20305 D82 0.29915 0.00003 0.00000 -0.00359 -0.00359 0.29555 D83 2.44329 0.00000 0.00000 -0.00539 -0.00539 2.43790 D84 -1.80043 0.00000 0.00000 -0.00489 -0.00489 -1.80532 D85 -1.82009 0.00003 0.00000 -0.00345 -0.00345 -1.82354 D86 0.32406 0.00001 0.00000 -0.00526 -0.00526 0.31880 D87 2.36352 0.00001 0.00000 -0.00475 -0.00475 2.35877 D88 2.44287 0.00003 0.00000 -0.00348 -0.00348 2.43939 D89 -1.69617 0.00001 0.00000 -0.00528 -0.00528 -1.70145 D90 0.34330 0.00000 0.00000 -0.00477 -0.00477 0.33852 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013479 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-1.493480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625029 0.328832 0.532852 2 6 0 0.719999 0.400929 0.892248 3 6 0 -1.144688 -0.875694 1.032084 4 1 0 -0.917156 -1.255192 2.023861 5 6 0 1.162389 -0.939714 1.141021 6 1 0 1.723582 -1.187773 2.030102 7 6 0 -1.378907 1.246797 -0.372461 8 1 0 -1.474304 2.243892 0.102069 9 1 0 -0.796851 1.406942 -1.303383 10 6 0 -2.770716 0.686364 -0.712354 11 1 0 -3.174554 1.195920 -1.605385 12 1 0 -3.472697 0.905769 0.115059 13 6 0 -2.712065 -0.830485 -0.947829 14 1 0 -3.699282 -1.204197 -1.273421 15 1 0 -2.007741 -1.048568 -1.773670 16 6 0 -2.262881 -1.573025 0.322912 17 1 0 -3.124777 -1.690005 1.012661 18 1 0 -1.944993 -2.604154 0.062710 19 6 0 1.796209 1.392037 0.655558 20 1 0 2.242483 1.772296 1.592045 21 1 0 1.416221 2.271909 0.106718 22 6 0 2.876023 0.634347 -0.182392 23 1 0 3.346021 1.338680 -0.889884 24 1 0 3.673429 0.293970 0.504069 25 6 0 2.345829 -0.590861 -0.970835 26 1 0 1.684983 -0.226250 -1.779299 27 1 0 3.197256 -1.096305 -1.457211 28 6 0 1.543252 -1.637590 -0.126955 29 1 0 0.677273 -1.991699 -0.713591 30 1 0 2.162280 -2.526670 0.082909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394082 0.000000 3 C 1.403623 2.264150 0.000000 4 H 2.194898 2.589124 1.086007 0.000000 5 C 2.274630 1.433500 2.310534 2.281106 0.000000 6 H 3.171407 2.196786 3.052933 2.641606 1.080248 7 C 1.493514 2.592371 2.555889 3.495071 3.678266 8 H 2.138761 2.972517 3.271909 4.030792 4.262266 9 H 2.136259 2.851963 3.284177 4.262861 3.914144 10 C 2.506460 3.852442 2.850799 3.833040 4.642030 11 H 3.438601 4.694435 3.920227 4.926989 5.559924 12 H 2.935408 4.293900 3.071509 3.852799 5.093371 13 C 2.809297 4.084278 2.525623 3.497573 4.403024 14 H 3.881215 5.176543 3.456765 4.314499 5.434642 15 H 3.021451 4.080285 2.940579 3.956427 4.307784 16 C 2.518669 3.621907 1.496514 2.192082 3.578109 17 H 3.248794 4.378220 2.141083 2.466816 4.354218 18 H 3.250499 4.101322 2.137230 2.592733 3.686318 19 C 2.647236 1.482075 3.732727 4.030190 2.464643 20 H 3.380548 2.165253 4.335704 4.397212 2.953815 21 H 2.850236 2.145308 4.161966 4.643332 3.383598 22 C 3.586402 2.420284 4.463327 4.777668 2.676869 23 H 4.337420 3.309284 5.363196 5.778647 3.752852 24 H 4.298696 2.980751 4.986097 5.077711 2.869321 25 C 3.454404 2.664216 4.034417 4.478461 2.445845 26 H 3.315165 2.908902 4.041372 4.721640 3.051295 27 H 4.538857 3.728065 5.009763 5.391798 3.303938 28 C 3.000600 2.423238 3.024711 3.290266 1.496613 29 H 2.938448 2.881877 2.759056 3.252429 2.186686 30 H 4.015649 3.362446 3.816110 3.855760 2.153558 6 7 8 9 10 6 H 0.000000 7 C 4.617887 0.000000 8 H 5.071500 1.108367 0.000000 9 H 4.919070 1.109527 1.770515 0.000000 10 C 5.588575 1.538422 2.184001 2.182817 0.000000 11 H 6.549083 2.178769 2.627640 2.406076 1.104643 12 H 5.920441 2.176679 2.405060 3.069739 1.107035 13 C 5.354502 2.534454 3.476511 2.966570 1.536138 14 H 6.349881 3.493314 4.328027 3.904235 2.179737 15 H 5.330181 2.761796 3.826649 2.777940 2.172214 16 C 4.353711 3.035844 3.903778 3.697875 2.536634 17 H 4.979358 3.686656 4.362199 4.513799 2.957730 18 H 4.397182 3.916586 4.871000 4.390140 3.479950 19 C 2.924051 3.340551 3.424655 3.249867 4.819333 20 H 3.036966 4.153300 4.031990 4.213614 5.623315 21 H 3.970300 3.015495 2.890665 2.763014 4.551404 22 C 3.089235 4.302982 4.647246 3.917082 5.671792 23 H 4.188269 4.754063 5.003889 4.164016 6.153983 24 H 2.885524 5.215581 5.519326 4.948636 6.569678 25 C 3.122358 4.196272 4.876511 3.738749 5.279882 26 H 3.929066 3.679196 4.429700 3.008872 4.671669 27 H 3.787008 5.254339 5.950776 4.716227 6.272911 28 C 2.210826 4.113268 4.921788 4.016122 4.934954 29 H 3.044488 3.851247 4.820250 3.751221 4.365851 30 H 2.403469 5.194846 5.998614 5.113860 5.940580 11 12 13 14 15 11 H 0.000000 12 H 1.770029 0.000000 13 C 2.180044 2.173216 0.000000 14 H 2.479134 2.535976 1.104658 0.000000 15 H 2.535251 3.087527 1.107089 1.770813 0.000000 16 C 3.495216 2.766094 1.538803 2.178890 2.176192 17 H 3.896820 2.768534 2.180053 2.406707 3.069667 18 H 4.328386 3.828338 2.180709 2.612021 2.407505 19 C 5.464321 5.318831 5.275887 6.376662 5.131057 20 H 6.316649 5.966208 6.145972 7.237056 6.111441 21 H 5.016399 5.076212 5.270641 6.336914 5.126885 22 C 6.240973 6.361477 5.827379 6.914132 5.405138 23 H 6.561266 6.905956 6.434985 7.499974 5.928136 24 H 7.222062 7.182809 6.644316 7.730514 6.266275 25 C 5.836940 6.105269 5.063619 6.083675 4.450574 26 H 5.066351 5.609966 4.515581 5.495690 3.783180 27 H 6.773198 7.139229 5.937187 6.899830 5.214827 28 C 5.698440 5.629119 4.408284 5.383900 3.958304 29 H 5.078660 5.128765 3.590390 4.481942 3.036868 30 H 6.722337 6.598154 5.262956 6.160071 4.797994 16 17 18 19 20 16 C 0.000000 17 H 1.110091 0.000000 18 H 1.109948 1.769171 0.000000 19 C 5.037705 5.817441 5.506143 0.000000 20 H 5.753276 6.413322 6.247170 1.104882 0.000000 21 H 5.325979 6.094109 5.922473 1.104441 1.771586 22 C 5.615706 6.545255 5.812930 1.562770 2.201119 23 H 6.434958 7.393500 6.666949 2.189327 2.750597 24 H 6.225614 7.100031 6.337238 2.180059 2.327390 25 C 4.886577 5.921985 4.851053 2.622808 3.487627 26 H 4.671052 5.750775 4.714250 2.925706 3.958655 27 H 5.762742 6.813285 5.570143 3.552263 4.293998 28 C 3.833171 4.805410 3.624648 3.139261 3.882165 29 H 3.145494 4.186473 2.802504 3.817887 4.683321 30 H 4.533111 5.432994 4.108054 3.977211 4.556866 21 22 23 24 25 21 H 0.000000 22 C 2.212739 0.000000 23 H 2.363950 1.103417 0.000000 24 H 3.027395 1.105867 1.772490 0.000000 25 C 3.196990 1.550446 2.174871 2.172738 0.000000 26 H 3.141670 2.170096 2.449308 3.072184 1.106017 27 H 4.118595 2.173364 2.504625 2.450760 1.103160 28 C 3.918536 2.634587 3.562333 2.943938 1.565855 29 H 4.404237 3.465947 4.271383 3.960294 2.193764 30 H 4.856288 3.251437 4.157944 3.227531 2.211656 26 27 28 29 30 26 H 0.000000 27 H 1.774178 0.000000 28 C 2.177662 2.190501 0.000000 29 H 2.295218 2.775790 1.104289 0.000000 30 H 2.997927 2.342880 1.103496 1.768008 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 -0.509868 0.465803 0.582017 2 6 0 0.860164 0.399779 0.831248 3 6 0 -1.085092 -0.747959 0.989517 4 1 0 -0.813562 -1.254375 1.911052 5 6 0 1.210872 -0.988744 0.893924 6 1 0 1.816716 -1.376948 1.699646 7 6 0 -1.254481 1.533371 -0.150401 8 1 0 -1.232609 2.473466 0.436302 9 1 0 -0.734451 1.757614 -1.104515 10 6 0 -2.708849 1.116659 -0.429522 11 1 0 -3.137550 1.753162 -1.224075 12 1 0 -3.325415 1.288947 0.473634 13 6 0 -2.790794 -0.363291 -0.832949 14 1 0 -3.826942 -0.625554 -1.112030 15 1 0 -2.171673 -0.534619 -1.734603 16 6 0 -2.306860 -1.277348 0.306448 17 1 0 -3.119995 -1.411072 1.050243 18 1 0 -2.093942 -2.291729 -0.090644 19 6 0 1.991412 1.332112 0.613116 20 1 0 2.537297 1.569186 1.544013 21 1 0 1.642612 2.294194 0.197751 22 6 0 2.939299 0.600721 -0.391289 23 1 0 3.408921 1.346422 -1.055301 24 1 0 3.756932 0.127499 0.183582 25 6 0 2.253288 -0.484559 -1.260450 26 1 0 1.563974 0.016962 -1.965145 27 1 0 3.021459 -0.990183 -1.869729 28 6 0 1.436015 -1.561440 -0.470327 29 1 0 0.501935 -1.782893 -1.016136 30 1 0 1.995662 -2.510704 -0.412046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7326402 0.6668644 0.5962552 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 416.5593832915 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000328 0.000144 0.000103 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) = 0.903676063615E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0021 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 -0.000133632 -0.000237565 0.000251829 2 6 -0.000088331 0.000092680 -0.000140104 3 6 0.000252211 0.000165439 -0.000063356 4 1 0.000018395 0.000023080 -0.000039563 5 6 -0.000021688 -0.000147483 -0.000003004 6 1 -0.000024740 0.000025334 0.000008225 7 6 0.000015785 -0.000030534 -0.000068457 8 1 0.000003489 -0.000003810 -0.000007983 9 1 -0.000006611 -0.000018851 0.000009623 10 6 0.000002119 -0.000013975 0.000019588 11 1 -0.000009379 -0.000006292 0.000006920 12 1 0.000016458 -0.000007859 0.000004076 13 6 -0.000018747 0.000013637 -0.000014117 14 1 0.000007794 0.000001827 -0.000016330 15 1 0.000008082 0.000007723 0.000015832 16 6 0.000003214 0.000045149 -0.000015008 17 1 -0.000010297 0.000024188 -0.000006870 18 1 -0.000047434 0.000022930 0.000020036 19 6 -0.000004376 -0.000015885 -0.000014586 20 1 -0.000006431 0.000002531 0.000008142 21 1 0.000008260 -0.000004021 0.000007989 22 6 0.000024417 -0.000033296 0.000049997 23 1 -0.000013694 0.000001118 -0.000013487 24 1 0.000014173 0.000012486 -0.000009019 25 6 -0.000023538 0.000018475 0.000017372 26 1 0.000005073 0.000020887 0.000018221 27 1 -0.000011715 -0.000015186 -0.000012394 28 6 -0.000056299 0.000049925 -0.000014972 29 1 0.000074158 -0.000003374 -0.000019249 30 1 0.000023285 0.000010721 0.000020649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252211 RMS 0.000060647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307097 RMS 0.000033097 Search for a saddle point. Step number 52 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01772 0.00017 0.00100 0.00220 0.00378 Eigenvalues --- 0.01129 0.01443 0.01729 0.02070 0.02380 Eigenvalues --- 0.02762 0.03038 0.03062 0.03085 0.03163 Eigenvalues --- 0.03176 0.03259 0.03368 0.03403 0.03501 Eigenvalues --- 0.03688 0.04214 0.04295 0.04465 0.04618 Eigenvalues --- 0.05542 0.06056 0.06599 0.06715 0.06850 Eigenvalues --- 0.06870 0.07107 0.07321 0.07360 0.07472 Eigenvalues --- 0.07620 0.07870 0.07992 0.08888 0.09318 Eigenvalues --- 0.09637 0.09641 0.10060 0.11290 0.12969 Eigenvalues --- 0.14046 0.15106 0.16016 0.16546 0.17099 Eigenvalues --- 0.17851 0.23408 0.24230 0.24650 0.24730 Eigenvalues --- 0.25065 0.25181 0.25385 0.25406 0.25417 Eigenvalues --- 0.25447 0.25452 0.25479 0.25570 0.26353 Eigenvalues --- 0.26406 0.27224 0.27464 0.27560 0.30521 Eigenvalues --- 0.31700 0.32044 0.33330 0.34749 0.34801 Eigenvalues --- 0.35317 0.35597 0.41507 0.41977 0.42520 Eigenvalues --- 0.49393 0.51440 0.68171 1.42029 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D28 D18 1 -0.36436 -0.29083 -0.25638 0.22251 -0.21923 D30 D29 D1 D11 D9 1 0.20830 0.20776 0.19856 0.18373 0.17399 RFO step: Lambda0=2.349116535D-08 Lambda=-1.31277605D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261871 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 -0.00012 0.00000 -0.00002 -0.00002 2.63441 R2 2.65246 -0.00031 0.00000 -0.00054 -0.00054 2.65192 R3 2.82233 0.00001 0.00000 0.00011 0.00011 2.82244 R4 2.70892 0.00007 0.00000 0.00017 0.00017 2.70909 R5 2.80072 0.00000 0.00000 0.00003 0.00003 2.80074 R6 2.05226 -0.00004 0.00000 -0.00006 -0.00006 2.05219 R7 2.82800 0.00004 0.00000 0.00015 0.00015 2.82815 R8 2.04137 -0.00001 0.00000 -0.00002 -0.00002 2.04135 R9 2.82819 0.00000 0.00000 0.00014 0.00014 2.82833 R10 2.09451 -0.00001 0.00000 0.00001 0.00001 2.09452 R11 2.09670 -0.00001 0.00000 -0.00005 -0.00005 2.09665 R12 2.90720 -0.00005 0.00000 -0.00002 -0.00002 2.90718 R13 2.08747 -0.00001 0.00000 -0.00002 -0.00002 2.08746 R14 2.09199 -0.00001 0.00000 -0.00001 -0.00001 2.09198 R15 2.90288 -0.00007 0.00000 -0.00009 -0.00009 2.90279 R16 2.08750 0.00000 0.00000 -0.00003 -0.00003 2.08747 R17 2.09209 -0.00001 0.00000 -0.00001 -0.00001 2.09209 R18 2.90792 -0.00002 0.00000 -0.00008 -0.00008 2.90784 R19 2.09777 0.00000 0.00000 0.00005 0.00005 2.09782 R20 2.09750 -0.00004 0.00000 -0.00020 -0.00020 2.09730 R21 2.08792 0.00001 0.00000 0.00000 0.00000 2.08793 R22 2.08709 -0.00001 0.00000 -0.00003 -0.00003 2.08706 R23 2.95321 -0.00003 0.00000 0.00001 0.00001 2.95322 R24 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 R25 2.08979 0.00000 0.00000 -0.00006 -0.00006 2.08972 R26 2.92992 -0.00003 0.00000 -0.00009 -0.00009 2.92983 R27 2.09007 -0.00001 0.00000 0.00002 0.00002 2.09009 R28 2.08467 0.00000 0.00000 -0.00002 -0.00002 2.08466 R29 2.95904 -0.00002 0.00000 -0.00015 -0.00015 2.95889 R30 2.08680 -0.00005 0.00000 -0.00026 -0.00026 2.08655 R31 2.08530 0.00001 0.00000 0.00016 0.00016 2.08546 A1 1.88587 -0.00005 0.00000 -0.00001 -0.00001 1.88586 A2 2.22874 -0.00001 0.00000 -0.00037 -0.00037 2.22837 A3 2.16057 0.00006 0.00000 0.00033 0.00033 2.16089 A4 1.86933 -0.00006 0.00000 -0.00022 -0.00022 1.86911 A5 2.33784 0.00007 0.00000 -0.00006 -0.00006 2.33778 A6 2.01422 0.00000 0.00000 0.00012 0.00012 2.01434 A7 2.14972 -0.00001 0.00000 0.00017 0.00017 2.14989 A8 2.10361 -0.00003 0.00000 -0.00028 -0.00028 2.10333 A9 2.01140 0.00003 0.00000 -0.00005 -0.00005 2.01134 A10 2.11520 0.00000 0.00000 -0.00004 -0.00004 2.11516 A11 1.94723 -0.00004 0.00000 0.00005 0.00005 1.94728 A12 2.04656 0.00002 0.00000 -0.00018 -0.00017 2.04638 A13 1.91437 0.00000 0.00000 -0.00014 -0.00014 1.91423 A14 1.90975 0.00001 0.00000 0.00002 0.00002 1.90977 A15 1.94624 0.00000 0.00000 0.00010 0.00010 1.94634 A16 1.84889 0.00000 0.00000 0.00002 0.00001 1.84890 A17 1.92244 -0.00001 0.00000 -0.00003 -0.00003 1.92241 A18 1.91964 0.00001 0.00000 0.00003 0.00003 1.91967 A19 1.91911 0.00002 0.00000 0.00012 0.00012 1.91923 A20 1.91383 -0.00001 0.00000 -0.00003 -0.00003 1.91380 A21 1.93804 -0.00002 0.00000 -0.00014 -0.00014 1.93790 A22 1.85562 0.00000 0.00000 -0.00002 -0.00002 1.85560 A23 1.92360 -0.00001 0.00000 0.00003 0.00003 1.92363 A24 1.91185 0.00002 0.00000 0.00004 0.00004 1.91190 A25 1.92316 0.00000 0.00000 0.00012 0.00012 1.92328 A26 1.91044 0.00002 0.00000 0.00009 0.00009 1.91053 A27 1.94018 -0.00003 0.00000 -0.00040 -0.00040 1.93978 A28 1.85673 0.00000 0.00000 0.00002 0.00002 1.85675 A29 1.91880 0.00003 0.00000 0.00020 0.00020 1.91900 A30 1.91266 -0.00001 0.00000 -0.00001 -0.00001 1.91266 A31 1.96556 0.00003 0.00000 -0.00016 -0.00016 1.96540 A32 1.91219 0.00000 0.00000 -0.00013 -0.00013 1.91205 A33 1.90707 0.00000 0.00000 0.00022 0.00022 1.90730 A34 1.91486 -0.00001 0.00000 -0.00016 -0.00016 1.91470 A35 1.91589 -0.00002 0.00000 0.00023 0.00023 1.91613 A36 1.84432 0.00000 0.00000 0.00002 0.00002 1.84434 A37 1.96935 -0.00001 0.00000 -0.00001 -0.00001 1.96935 A38 1.94151 -0.00001 0.00000 0.00008 0.00008 1.94160 A39 1.83708 0.00003 0.00000 -0.00014 -0.00014 1.83694 A40 1.86083 0.00000 0.00000 -0.00005 -0.00005 1.86078 A41 1.92011 -0.00001 0.00000 0.00014 0.00014 1.92024 A42 1.93641 0.00000 0.00000 -0.00001 -0.00001 1.93640 A43 1.90565 0.00000 0.00000 0.00005 0.00005 1.90570 A44 1.89085 0.00001 0.00000 0.00031 0.00031 1.89117 A45 2.00371 -0.00002 0.00000 -0.00073 -0.00073 2.00298 A46 1.86225 0.00000 0.00000 0.00004 0.00004 1.86228 A47 1.90077 0.00000 0.00000 0.00009 0.00009 1.90086 A48 1.89549 0.00001 0.00000 0.00030 0.00030 1.89579 A49 1.89181 -0.00001 0.00000 -0.00013 -0.00013 1.89169 A50 1.89900 0.00000 0.00000 0.00038 0.00038 1.89938 A51 2.01469 0.00002 0.00000 -0.00044 -0.00044 2.01425 A52 1.86494 0.00000 0.00000 0.00003 0.00003 1.86497 A53 1.88395 0.00000 0.00000 0.00015 0.00015 1.88410 A54 1.90384 -0.00002 0.00000 0.00003 0.00003 1.90387 A55 1.84972 0.00002 0.00000 0.00026 0.00026 1.84998 A56 1.98236 0.00003 0.00000 0.00058 0.00058 1.98294 A57 1.93620 -0.00001 0.00000 -0.00072 -0.00071 1.93549 A58 1.90710 -0.00003 0.00000 0.00021 0.00021 1.90731 A59 1.93216 -0.00001 0.00000 -0.00037 -0.00037 1.93179 A60 1.85728 0.00001 0.00000 0.00002 0.00002 1.85730 D1 0.38797 0.00003 0.00000 -0.00003 -0.00003 0.38794 D2 3.12718 0.00006 0.00000 -0.00052 -0.00052 3.12666 D3 -2.62065 0.00002 0.00000 0.00036 0.00036 -2.62029 D4 0.11855 0.00004 0.00000 -0.00012 -0.00012 0.11843 D5 0.73750 -0.00002 0.00000 0.00050 0.00050 0.73800 D6 -2.61923 -0.00005 0.00000 -0.00040 -0.00040 -2.61964 D7 -2.53065 -0.00001 0.00000 0.00006 0.00006 -2.53059 D8 0.39580 -0.00004 0.00000 -0.00084 -0.00084 0.39496 D9 -1.18573 0.00001 0.00000 -0.00183 -0.00183 -1.18756 D10 0.83542 0.00002 0.00000 -0.00188 -0.00188 0.83354 D11 2.96308 0.00003 0.00000 -0.00176 -0.00176 2.96132 D12 2.10812 0.00000 0.00000 -0.00134 -0.00134 2.10677 D13 -2.15392 0.00001 0.00000 -0.00140 -0.00140 -2.15531 D14 -0.02626 0.00002 0.00000 -0.00127 -0.00127 -0.02753 D15 -2.30733 0.00005 0.00000 -0.00009 -0.00009 -2.30741 D16 1.45225 0.00007 0.00000 0.00023 0.00023 1.45248 D17 1.15171 0.00001 0.00000 0.00033 0.00033 1.15203 D18 -1.37190 0.00003 0.00000 0.00064 0.00064 -1.37126 D19 2.13830 -0.00002 0.00000 0.00180 0.00180 2.14010 D20 0.04783 -0.00001 0.00000 0.00182 0.00182 0.04965 D21 -2.05074 -0.00003 0.00000 0.00187 0.00187 -2.04888 D22 -1.43054 0.00000 0.00000 0.00122 0.00122 -1.42932 D23 2.76217 0.00001 0.00000 0.00124 0.00124 2.76341 D24 0.66360 -0.00001 0.00000 0.00129 0.00129 0.66489 D25 0.00888 0.00004 0.00000 0.00278 0.00278 0.01167 D26 -2.12741 0.00004 0.00000 0.00320 0.00320 -2.12421 D27 2.14284 0.00003 0.00000 0.00313 0.00313 2.14596 D28 2.95160 0.00000 0.00000 0.00198 0.00198 2.95358 D29 0.81531 0.00000 0.00000 0.00239 0.00239 0.81770 D30 -1.19764 0.00000 0.00000 0.00232 0.00232 -1.19531 D31 0.73750 -0.00001 0.00000 -0.00337 -0.00337 0.73412 D32 -1.35637 0.00000 0.00000 -0.00415 -0.00415 -1.36052 D33 2.83574 -0.00002 0.00000 -0.00406 -0.00406 2.83169 D34 -1.81266 0.00002 0.00000 -0.00312 -0.00312 -1.81578 D35 2.37665 0.00003 0.00000 -0.00390 -0.00390 2.37276 D36 0.28558 0.00001 0.00000 -0.00381 -0.00381 0.28178 D37 -2.83216 -0.00001 0.00000 0.00122 0.00122 -2.83094 D38 1.41668 -0.00002 0.00000 0.00119 0.00119 1.41787 D39 -0.69857 -0.00002 0.00000 0.00124 0.00124 -0.69732 D40 1.32130 0.00000 0.00000 0.00135 0.00135 1.32265 D41 -0.71305 -0.00001 0.00000 0.00132 0.00132 -0.71173 D42 -2.82829 0.00000 0.00000 0.00138 0.00138 -2.82692 D43 -0.71023 0.00000 0.00000 0.00133 0.00133 -0.70889 D44 -2.74457 -0.00001 0.00000 0.00130 0.00130 -2.74327 D45 1.42336 -0.00001 0.00000 0.00136 0.00136 1.42472 D46 -3.05865 -0.00001 0.00000 0.00063 0.00063 -3.05801 D47 -1.02260 -0.00001 0.00000 0.00079 0.00079 -1.02182 D48 1.09279 -0.00002 0.00000 0.00057 0.00057 1.09337 D49 -0.92767 0.00000 0.00000 0.00072 0.00072 -0.92695 D50 1.10838 0.00000 0.00000 0.00087 0.00087 1.10924 D51 -3.05941 -0.00001 0.00000 0.00066 0.00066 -3.05876 D52 1.10813 0.00000 0.00000 0.00073 0.00073 1.10886 D53 -3.13901 0.00001 0.00000 0.00088 0.00089 -3.13813 D54 -1.02362 -0.00001 0.00000 0.00067 0.00067 -1.02294 D55 -0.72717 -0.00002 0.00000 -0.00263 -0.00263 -0.72980 D56 1.40762 -0.00001 0.00000 -0.00303 -0.00303 1.40459 D57 -2.85614 -0.00002 0.00000 -0.00297 -0.00297 -2.85911 D58 -2.86144 -0.00001 0.00000 -0.00265 -0.00265 -2.86409 D59 -0.72666 0.00000 0.00000 -0.00305 -0.00305 -0.72970 D60 1.29277 -0.00002 0.00000 -0.00299 -0.00299 1.28979 D61 1.38692 -0.00002 0.00000 -0.00279 -0.00279 1.38414 D62 -2.76148 -0.00001 0.00000 -0.00318 -0.00318 -2.76466 D63 -0.74205 -0.00002 0.00000 -0.00312 -0.00312 -0.74517 D64 2.54172 -0.00001 0.00000 -0.00052 -0.00052 2.54119 D65 -1.71969 0.00000 0.00000 -0.00028 -0.00028 -1.71998 D66 0.40197 0.00001 0.00000 -0.00016 -0.00016 0.40181 D67 -1.61505 -0.00001 0.00000 -0.00054 -0.00054 -1.61559 D68 0.40673 -0.00001 0.00000 -0.00030 -0.00030 0.40643 D69 2.52839 0.00000 0.00000 -0.00018 -0.00018 2.52821 D70 0.43978 -0.00001 0.00000 -0.00054 -0.00054 0.43925 D71 2.46156 -0.00001 0.00000 -0.00029 -0.00029 2.46126 D72 -1.69997 0.00000 0.00000 -0.00017 -0.00017 -1.70014 D73 1.19877 0.00000 0.00000 -0.00293 -0.00293 1.19584 D74 -3.06249 0.00000 0.00000 -0.00276 -0.00276 -3.06524 D75 -0.91608 -0.00001 0.00000 -0.00273 -0.00273 -0.91881 D76 -0.94360 0.00001 0.00000 -0.00255 -0.00255 -0.94615 D77 1.07832 0.00001 0.00000 -0.00237 -0.00237 1.07595 D78 -3.05846 0.00000 0.00000 -0.00235 -0.00235 -3.06081 D79 -2.96528 0.00001 0.00000 -0.00280 -0.00280 -2.96808 D80 -0.94336 0.00001 0.00000 -0.00262 -0.00262 -0.94598 D81 1.20305 0.00000 0.00000 -0.00260 -0.00260 1.20045 D82 0.29555 0.00000 0.00000 0.00415 0.00415 0.29970 D83 2.43790 0.00003 0.00000 0.00512 0.00512 2.44302 D84 -1.80532 0.00001 0.00000 0.00506 0.00506 -1.80026 D85 -1.82354 0.00000 0.00000 0.00450 0.00450 -1.81905 D86 0.31880 0.00003 0.00000 0.00547 0.00547 0.32427 D87 2.35877 0.00001 0.00000 0.00540 0.00540 2.36417 D88 2.43939 0.00000 0.00000 0.00436 0.00436 2.44375 D89 -1.70145 0.00003 0.00000 0.00533 0.00533 -1.69612 D90 0.33852 0.00001 0.00000 0.00526 0.00526 0.34379 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013700 0.001800 NO RMS Displacement 0.002619 0.001200 NO Predicted change in Energy=-6.446092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624875 0.328681 0.533956 2 6 0 0.720130 0.400694 0.893407 3 6 0 -1.144443 -0.875694 1.032834 4 1 0 -0.917413 -1.255304 2.024648 5 6 0 1.162222 -0.940193 1.141918 6 1 0 1.723366 -1.188525 2.030939 7 6 0 -1.378172 1.246900 -0.371678 8 1 0 -1.474855 2.243483 0.103675 9 1 0 -0.794941 1.408282 -1.301618 10 6 0 -2.769167 0.685946 -0.713982 11 1 0 -3.171628 1.195062 -1.607874 12 1 0 -3.472702 0.905337 0.112104 13 6 0 -2.709405 -0.830905 -0.948865 14 1 0 -3.695613 -1.205172 -1.276819 15 1 0 -2.002846 -1.049089 -1.772764 16 6 0 -2.263029 -1.572356 0.323450 17 1 0 -3.125985 -1.686428 1.012407 18 1 0 -1.946894 -2.604460 0.065439 19 6 0 1.796450 1.391638 0.656435 20 1 0 2.243960 1.770794 1.592782 21 1 0 1.416240 2.272230 0.108938 22 6 0 2.874826 0.634218 -0.183618 23 1 0 3.343945 1.338841 -0.891407 24 1 0 3.673213 0.292890 0.501174 25 6 0 2.342037 -0.589853 -0.971988 26 1 0 1.677734 -0.224037 -1.777083 27 1 0 3.191475 -1.094415 -1.462720 28 6 0 1.543325 -1.637866 -0.126182 29 1 0 0.678062 -1.995512 -0.711472 30 1 0 2.165568 -2.524687 0.084172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394070 0.000000 3 C 1.403335 2.263900 0.000000 4 H 2.194709 2.589127 1.085974 0.000000 5 C 2.274505 1.433590 2.310143 2.281093 0.000000 6 H 3.171294 2.196833 3.052606 2.641630 1.080236 7 C 1.493571 2.592176 2.555913 3.495096 3.678036 8 H 2.138709 2.972795 3.271357 4.030185 4.262383 9 H 2.136304 2.851107 3.284565 4.263066 3.913654 10 C 2.506587 3.852306 2.851283 3.833737 4.641606 11 H 3.438605 4.693955 3.920567 4.927574 5.559039 12 H 2.936087 4.294757 3.072557 3.854308 5.094017 13 C 2.808676 4.083199 2.525519 3.497589 4.401455 14 H 3.880856 5.175662 3.457097 4.315158 5.433145 15 H 3.019605 4.077370 2.939099 3.954874 4.304055 16 C 2.518293 3.621742 1.496595 2.192094 3.577968 17 H 3.247326 4.377538 2.141077 2.467446 4.354578 18 H 3.251239 4.102377 2.137384 2.592016 3.687165 19 C 2.647205 1.482089 3.732469 4.030305 2.464827 20 H 3.380978 2.165261 4.335749 4.397505 2.953453 21 H 2.850294 2.145369 4.161744 4.643208 3.383968 22 C 3.585550 2.420171 4.462523 4.777845 2.677467 23 H 4.336314 3.309091 5.362136 5.778593 3.753442 24 H 4.298362 2.980967 4.985786 5.078555 2.869865 25 C 3.451687 2.662981 4.031943 4.477350 2.446080 26 H 3.308838 2.904963 4.035465 4.717144 3.049459 27 H 4.536126 3.727496 5.007575 5.391713 3.305419 28 C 3.000697 2.423415 3.024620 3.290540 1.496685 29 H 2.941192 2.884304 2.760095 3.252660 2.187045 30 H 4.016290 3.361846 3.817762 3.857661 2.153173 6 7 8 9 10 6 H 0.000000 7 C 4.617727 0.000000 8 H 5.071651 1.108370 0.000000 9 H 4.918456 1.109500 1.770506 0.000000 10 C 5.588478 1.538411 2.183970 2.182809 0.000000 11 H 6.548543 2.178842 2.628236 2.405805 1.104634 12 H 5.921596 2.176641 2.404599 3.069523 1.107029 13 C 5.353184 2.534285 3.476178 2.967080 1.536092 14 H 6.348770 3.493204 4.327904 3.904441 2.179774 15 H 5.326562 2.761309 3.826334 2.778433 2.172238 16 C 4.353640 3.035519 3.902582 3.698693 2.536212 17 H 4.980112 3.684420 4.358466 4.512838 2.955655 18 H 4.397598 3.917587 4.871019 4.392942 3.480000 19 C 2.924353 3.340088 3.425291 3.248008 4.818807 20 H 3.036539 4.153722 4.033666 4.212349 5.624010 21 H 3.970547 3.015133 2.891243 2.761411 4.550948 22 C 3.090714 4.301016 4.646719 3.913603 5.669093 23 H 4.189745 4.751522 5.002939 4.159744 6.150438 24 H 2.887330 5.214258 5.519549 4.945559 6.567751 25 C 3.123898 4.192134 4.873757 3.733876 5.274338 26 H 3.928531 3.671155 4.423203 3.000775 4.661886 27 H 3.790759 5.249171 5.947250 4.709666 6.265743 28 C 2.210768 4.113063 4.922105 4.015988 4.933883 29 H 3.043798 3.854451 4.823753 3.755506 4.367335 30 H 2.402244 5.195263 5.999042 5.114027 5.941113 11 12 13 14 15 11 H 0.000000 12 H 1.770003 0.000000 13 C 2.180019 2.173204 0.000000 14 H 2.478967 2.536345 1.104643 0.000000 15 H 2.535637 3.087554 1.107086 1.770815 0.000000 16 C 3.494877 2.765309 1.538762 2.178987 2.176148 17 H 3.894989 2.765502 2.179919 2.407621 3.069987 18 H 4.328546 3.827393 2.180764 2.611069 2.408589 19 C 5.463290 5.319468 5.274411 6.375237 5.127651 20 H 6.316982 5.968387 6.145293 7.236678 6.108519 21 H 5.015602 5.076432 5.269662 6.335905 5.124658 22 C 6.237199 6.360194 5.823729 6.910073 5.399129 23 H 6.556424 6.903741 6.430719 7.495060 5.921755 24 H 7.218991 7.182657 6.641034 7.726904 6.260139 25 C 5.830161 6.100987 5.057243 6.076575 4.441863 26 H 5.055569 5.601027 4.505687 5.485047 3.771922 27 H 6.764011 7.133746 5.929069 6.890486 5.203763 28 C 5.696637 5.628960 4.406099 5.381233 3.953887 29 H 5.079706 5.130502 3.589930 4.480323 3.034687 30 H 6.721994 6.599692 5.263214 6.160102 4.795964 16 17 18 19 20 16 C 0.000000 17 H 1.110120 0.000000 18 H 1.109842 1.769120 0.000000 19 C 5.037410 5.816491 5.507331 0.000000 20 H 5.753329 6.412918 6.248109 1.104884 0.000000 21 H 5.325775 6.092539 5.924075 1.104426 1.771540 22 C 5.614591 6.544127 5.813780 1.562776 2.201225 23 H 6.433436 7.391668 6.667695 2.189371 2.750953 24 H 6.224925 7.099869 6.337988 2.180273 2.327783 25 C 4.883657 5.919423 4.850755 2.622162 3.487165 26 H 4.664741 5.744175 4.711605 2.923442 3.956760 27 H 5.759378 6.810802 5.569410 3.552094 4.294566 28 C 3.833379 4.806371 3.626658 3.139181 3.881326 29 H 3.146449 4.187847 2.804425 3.820307 4.684728 30 H 4.536150 5.437355 4.113277 3.975089 4.553373 21 22 23 24 25 21 H 0.000000 22 C 2.212724 0.000000 23 H 2.363885 1.103419 0.000000 24 H 3.027468 1.105832 1.772487 0.000000 25 C 3.196408 1.550400 2.174896 2.172894 0.000000 26 H 3.139555 2.169969 2.450158 3.072394 1.106028 27 H 4.117750 2.173601 2.504073 2.452257 1.103152 28 C 3.919220 2.634114 3.562104 2.942416 1.565778 29 H 4.408129 3.466970 4.272847 3.959573 2.193755 30 H 4.855154 3.248606 4.155380 3.222673 2.211380 26 27 28 29 30 26 H 0.000000 27 H 1.774202 0.000000 28 C 2.177717 2.190449 0.000000 29 H 2.296299 2.773732 1.104153 0.000000 30 H 2.999207 2.343296 1.103579 1.767978 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 -0.509496 0.465237 0.583406 2 6 0 0.860546 0.398743 0.832387 3 6 0 -1.084755 -0.748540 0.989819 4 1 0 -0.813637 -1.255723 1.911014 5 6 0 1.210719 -0.990067 0.893764 6 1 0 1.816577 -1.379187 1.699016 7 6 0 -1.253508 1.533678 -0.148465 8 1 0 -1.232643 2.472848 0.439762 9 1 0 -0.732276 1.759541 -1.101509 10 6 0 -2.707409 1.117087 -0.430126 11 1 0 -3.134894 1.753777 -1.225172 12 1 0 -3.325431 1.289086 0.472081 13 6 0 -2.788503 -0.362717 -0.834085 14 1 0 -3.823965 -0.624975 -1.115646 15 1 0 -2.167211 -0.533991 -1.734252 16 6 0 -2.307080 -1.276548 0.306499 17 1 0 -3.120978 -1.407623 1.049974 18 1 0 -2.096040 -2.291777 -0.089131 19 6 0 1.991969 1.330919 0.614395 20 1 0 2.539189 1.566093 1.544993 21 1 0 1.643179 2.293920 0.201197 22 6 0 2.937992 0.600704 -0.392627 23 1 0 3.406733 1.347186 -1.056389 24 1 0 3.756429 0.126136 0.179921 25 6 0 2.249177 -0.482558 -1.262005 26 1 0 1.556729 0.020612 -1.962458 27 1 0 3.014919 -0.986349 -1.875828 28 6 0 1.435771 -1.561641 -0.471051 29 1 0 0.502087 -1.786281 -1.015960 30 1 0 1.998699 -2.509079 -0.413081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7318597 0.6673052 0.5967608 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 416.5984700890 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000083 0.000082 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) = 0.903668372017E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0021 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 -0.000008205 0.000027760 0.000121118 2 6 -0.000041093 0.000064261 -0.000110971 3 6 0.000086415 -0.000055750 0.000015417 4 1 0.000024985 0.000006379 -0.000019639 5 6 -0.000030320 -0.000094656 -0.000039212 6 1 -0.000038523 0.000023686 0.000020899 7 6 0.000010711 -0.000017293 -0.000040154 8 1 0.000004248 0.000001657 -0.000011890 9 1 -0.000002257 -0.000020587 0.000002666 10 6 0.000000765 0.000005301 0.000011534 11 1 -0.000003415 0.000001413 0.000005106 12 1 0.000008131 -0.000006744 0.000003421 13 6 -0.000020504 -0.000005585 -0.000017686 14 1 0.000005402 -0.000002454 -0.000009060 15 1 0.000006055 0.000005996 0.000007048 16 6 -0.000001008 0.000033176 0.000019501 17 1 -0.000002897 0.000014196 -0.000000749 18 1 -0.000031475 -0.000004483 0.000002503 19 6 -0.000005670 0.000001719 0.000011288 20 1 -0.000003956 -0.000005038 0.000005340 21 1 0.000005763 -0.000000181 0.000004925 22 6 -0.000000351 -0.000016483 0.000027661 23 1 -0.000010079 0.000000538 -0.000007940 24 1 0.000007471 0.000008746 -0.000004827 25 6 0.000005757 -0.000000727 0.000011267 26 1 0.000001564 0.000008546 0.000006296 27 1 -0.000005492 -0.000004753 -0.000007002 28 6 0.000010256 0.000029602 0.000014217 29 1 0.000025946 0.000004098 -0.000026324 30 1 0.000001774 -0.000002338 0.000005245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121118 RMS 0.000028026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096349 RMS 0.000019880 Search for a saddle point. Step number 53 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01654 0.00097 0.00110 0.00201 0.00392 Eigenvalues --- 0.01121 0.01435 0.01719 0.02081 0.02369 Eigenvalues --- 0.02754 0.03035 0.03062 0.03082 0.03162 Eigenvalues --- 0.03173 0.03259 0.03367 0.03403 0.03501 Eigenvalues --- 0.03689 0.04212 0.04297 0.04460 0.04616 Eigenvalues --- 0.05543 0.06057 0.06599 0.06715 0.06850 Eigenvalues --- 0.06870 0.07108 0.07318 0.07360 0.07472 Eigenvalues --- 0.07620 0.07865 0.08004 0.08890 0.09318 Eigenvalues --- 0.09639 0.09641 0.10057 0.11298 0.12972 Eigenvalues --- 0.14068 0.15118 0.16010 0.16546 0.17090 Eigenvalues --- 0.17840 0.23394 0.24232 0.24649 0.24729 Eigenvalues --- 0.25064 0.25169 0.25385 0.25406 0.25417 Eigenvalues --- 0.25447 0.25451 0.25478 0.25566 0.26352 Eigenvalues --- 0.26406 0.27226 0.27464 0.27561 0.30474 Eigenvalues --- 0.31701 0.32033 0.33388 0.34749 0.34799 Eigenvalues --- 0.35314 0.35595 0.41508 0.41978 0.42594 Eigenvalues --- 0.49397 0.51482 0.68178 1.42012 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D18 D28 1 -0.36130 -0.28499 -0.26334 -0.22387 0.21248 D30 D1 D29 D11 D9 1 0.19746 0.19732 0.19601 0.18576 0.17489 RFO step: Lambda0=2.930851921D-08 Lambda=-5.31283677D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129552 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 -0.00010 0.00000 0.00006 0.00006 2.63447 R2 2.65192 -0.00001 0.00000 -0.00025 -0.00025 2.65167 R3 2.82244 -0.00001 0.00000 0.00007 0.00007 2.82251 R4 2.70909 0.00003 0.00000 0.00008 0.00008 2.70917 R5 2.80074 -0.00001 0.00000 0.00002 0.00002 2.80076 R6 2.05219 -0.00001 0.00000 -0.00002 -0.00002 2.05218 R7 2.82815 0.00002 0.00000 0.00013 0.00013 2.82828 R8 2.04135 -0.00001 0.00000 0.00000 0.00000 2.04135 R9 2.82833 0.00001 0.00000 0.00002 0.00002 2.82835 R10 2.09452 0.00000 0.00000 -0.00002 -0.00002 2.09449 R11 2.09665 -0.00001 0.00000 0.00000 0.00000 2.09665 R12 2.90718 -0.00001 0.00000 -0.00005 -0.00005 2.90712 R13 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 R14 2.09198 0.00000 0.00000 -0.00002 -0.00002 2.09196 R15 2.90279 -0.00001 0.00000 -0.00006 -0.00006 2.90274 R16 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08744 R17 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 R18 2.90784 0.00001 0.00000 -0.00004 -0.00004 2.90780 R19 2.09782 0.00000 0.00000 0.00006 0.00006 2.09788 R20 2.09730 -0.00001 0.00000 -0.00013 -0.00013 2.09717 R21 2.08793 0.00000 0.00000 -0.00003 -0.00003 2.08790 R22 2.08706 0.00000 0.00000 0.00004 0.00004 2.08710 R23 2.95322 -0.00002 0.00000 -0.00005 -0.00005 2.95317 R24 2.08516 0.00000 0.00000 -0.00001 -0.00001 2.08515 R25 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 R26 2.92983 -0.00002 0.00000 0.00000 0.00000 2.92983 R27 2.09009 0.00000 0.00000 -0.00001 -0.00001 2.09008 R28 2.08466 0.00000 0.00000 -0.00002 -0.00002 2.08464 R29 2.95889 -0.00001 0.00000 0.00007 0.00007 2.95897 R30 2.08655 -0.00001 0.00000 -0.00009 -0.00009 2.08646 R31 2.08546 0.00000 0.00000 -0.00001 -0.00001 2.08546 A1 1.88586 -0.00007 0.00000 0.00005 0.00005 1.88591 A2 2.22837 0.00004 0.00000 -0.00030 -0.00030 2.22807 A3 2.16089 0.00003 0.00000 0.00019 0.00019 2.16108 A4 1.86911 -0.00009 0.00000 -0.00002 -0.00002 1.86909 A5 2.33778 0.00010 0.00000 0.00005 0.00005 2.33784 A6 2.01434 0.00001 0.00000 0.00000 0.00000 2.01434 A7 2.14989 -0.00001 0.00000 0.00012 0.00012 2.15001 A8 2.10333 -0.00002 0.00000 -0.00013 -0.00014 2.10320 A9 2.01134 0.00003 0.00000 -0.00003 -0.00003 2.01132 A10 2.11516 -0.00002 0.00000 -0.00001 -0.00001 2.11516 A11 1.94728 -0.00001 0.00000 -0.00023 -0.00023 1.94705 A12 2.04638 0.00002 0.00000 0.00009 0.00009 2.04648 A13 1.91423 0.00001 0.00000 0.00002 0.00002 1.91424 A14 1.90977 0.00000 0.00000 -0.00011 -0.00011 1.90966 A15 1.94634 -0.00001 0.00000 0.00007 0.00007 1.94641 A16 1.84890 0.00000 0.00000 0.00002 0.00002 1.84893 A17 1.92241 -0.00001 0.00000 0.00004 0.00004 1.92245 A18 1.91967 0.00001 0.00000 -0.00005 -0.00005 1.91962 A19 1.91923 0.00000 0.00000 0.00006 0.00006 1.91929 A20 1.91380 -0.00001 0.00000 0.00004 0.00004 1.91384 A21 1.93790 0.00001 0.00000 -0.00021 -0.00021 1.93769 A22 1.85560 0.00000 0.00000 0.00000 0.00000 1.85561 A23 1.92363 0.00000 0.00000 0.00004 0.00004 1.92366 A24 1.91190 0.00000 0.00000 0.00008 0.00008 1.91198 A25 1.92328 0.00000 0.00000 0.00016 0.00016 1.92344 A26 1.91053 0.00000 0.00000 0.00002 0.00002 1.91055 A27 1.93978 0.00000 0.00000 -0.00034 -0.00034 1.93944 A28 1.85675 0.00000 0.00000 0.00001 0.00001 1.85676 A29 1.91900 0.00001 0.00000 0.00016 0.00016 1.91916 A30 1.91266 0.00000 0.00000 0.00001 0.00001 1.91267 A31 1.96540 0.00001 0.00000 0.00000 0.00000 1.96540 A32 1.91205 -0.00001 0.00000 -0.00020 -0.00020 1.91186 A33 1.90730 0.00001 0.00000 0.00014 0.00014 1.90743 A34 1.91470 0.00000 0.00000 -0.00016 -0.00016 1.91454 A35 1.91613 -0.00002 0.00000 0.00017 0.00017 1.91630 A36 1.84434 0.00000 0.00000 0.00004 0.00004 1.84438 A37 1.96935 -0.00001 0.00000 0.00020 0.00020 1.96955 A38 1.94160 0.00000 0.00000 -0.00025 -0.00025 1.94134 A39 1.83694 0.00001 0.00000 0.00001 0.00001 1.83695 A40 1.86078 0.00000 0.00000 -0.00003 -0.00003 1.86075 A41 1.92024 -0.00001 0.00000 0.00017 0.00017 1.92041 A42 1.93640 0.00001 0.00000 -0.00010 -0.00010 1.93630 A43 1.90570 0.00000 0.00000 0.00008 0.00008 1.90578 A44 1.89117 0.00000 0.00000 0.00010 0.00010 1.89127 A45 2.00298 0.00000 0.00000 -0.00033 -0.00033 2.00266 A46 1.86228 0.00000 0.00000 -0.00001 -0.00001 1.86228 A47 1.90086 0.00000 0.00000 0.00012 0.00012 1.90098 A48 1.89579 0.00000 0.00000 0.00005 0.00005 1.89584 A49 1.89169 -0.00001 0.00000 -0.00006 -0.00006 1.89162 A50 1.89938 0.00000 0.00000 0.00014 0.00014 1.89952 A51 2.01425 0.00001 0.00000 -0.00012 -0.00012 2.01413 A52 1.86497 0.00000 0.00000 0.00001 0.00001 1.86499 A53 1.88410 0.00000 0.00000 0.00001 0.00001 1.88411 A54 1.90387 0.00000 0.00000 0.00001 0.00001 1.90388 A55 1.84998 0.00001 0.00000 -0.00024 -0.00024 1.84974 A56 1.98294 0.00002 0.00000 0.00011 0.00011 1.98304 A57 1.93549 -0.00001 0.00000 0.00003 0.00003 1.93552 A58 1.90731 -0.00003 0.00000 -0.00006 -0.00006 1.90725 A59 1.93179 0.00000 0.00000 0.00002 0.00002 1.93181 A60 1.85730 0.00000 0.00000 0.00014 0.00013 1.85743 D1 0.38794 0.00003 0.00000 0.00047 0.00047 0.38841 D2 3.12666 0.00005 0.00000 0.00056 0.00056 3.12722 D3 -2.62029 0.00002 0.00000 0.00097 0.00097 -2.61932 D4 0.11843 0.00004 0.00000 0.00106 0.00106 0.11949 D5 0.73800 -0.00003 0.00000 -0.00067 -0.00067 0.73733 D6 -2.61964 -0.00005 0.00000 -0.00094 -0.00094 -2.62058 D7 -2.53059 -0.00001 0.00000 -0.00120 -0.00120 -2.53179 D8 0.39496 -0.00004 0.00000 -0.00146 -0.00146 0.39349 D9 -1.18756 0.00001 0.00000 -0.00003 -0.00003 -1.18759 D10 0.83354 0.00002 0.00000 -0.00005 -0.00005 0.83349 D11 2.96132 0.00003 0.00000 -0.00014 -0.00014 2.96118 D12 2.10677 0.00001 0.00000 0.00057 0.00057 2.10734 D13 -2.15531 0.00001 0.00000 0.00054 0.00054 -2.15477 D14 -0.02753 0.00002 0.00000 0.00046 0.00046 -0.02708 D15 -2.30741 0.00007 0.00000 -0.00028 -0.00028 -2.30770 D16 1.45248 0.00008 0.00000 -0.00008 -0.00008 1.45240 D17 1.15203 0.00002 0.00000 -0.00037 -0.00037 1.15167 D18 -1.37126 0.00003 0.00000 -0.00016 -0.00016 -1.37142 D19 2.14010 -0.00002 0.00000 -0.00189 -0.00189 2.13821 D20 0.04965 -0.00001 0.00000 -0.00181 -0.00181 0.04784 D21 -2.04888 -0.00003 0.00000 -0.00156 -0.00156 -2.05044 D22 -1.42932 0.00000 0.00000 -0.00180 -0.00180 -1.43112 D23 2.76341 0.00000 0.00000 -0.00172 -0.00172 2.76170 D24 0.66489 -0.00001 0.00000 -0.00147 -0.00147 0.66342 D25 0.01167 0.00003 0.00000 0.00191 0.00191 0.01358 D26 -2.12421 0.00003 0.00000 0.00225 0.00225 -2.12195 D27 2.14596 0.00002 0.00000 0.00224 0.00224 2.14820 D28 2.95358 0.00000 0.00000 0.00169 0.00169 2.95527 D29 0.81770 0.00000 0.00000 0.00203 0.00203 0.81973 D30 -1.19531 0.00000 0.00000 0.00201 0.00201 -1.19330 D31 0.73412 -0.00001 0.00000 0.00126 0.00126 0.73538 D32 -1.36052 0.00000 0.00000 0.00143 0.00143 -1.35909 D33 2.83169 -0.00001 0.00000 0.00115 0.00115 2.83284 D34 -1.81578 0.00001 0.00000 0.00149 0.00149 -1.81430 D35 2.37276 0.00002 0.00000 0.00166 0.00166 2.37442 D36 0.28178 0.00001 0.00000 0.00139 0.00139 0.28316 D37 -2.83094 -0.00001 0.00000 -0.00007 -0.00007 -2.83101 D38 1.41787 -0.00001 0.00000 -0.00013 -0.00013 1.41774 D39 -0.69732 -0.00001 0.00000 -0.00012 -0.00012 -0.69744 D40 1.32265 0.00000 0.00000 -0.00016 -0.00016 1.32249 D41 -0.71173 0.00000 0.00000 -0.00022 -0.00022 -0.71195 D42 -2.82692 0.00000 0.00000 -0.00022 -0.00022 -2.82713 D43 -0.70889 -0.00001 0.00000 -0.00019 -0.00019 -0.70908 D44 -2.74327 -0.00001 0.00000 -0.00025 -0.00025 -2.74352 D45 1.42472 -0.00001 0.00000 -0.00024 -0.00024 1.42448 D46 -3.05801 0.00000 0.00000 0.00066 0.00066 -3.05735 D47 -1.02182 0.00000 0.00000 0.00077 0.00077 -1.02104 D48 1.09337 -0.00001 0.00000 0.00058 0.00058 1.09395 D49 -0.92695 0.00000 0.00000 0.00062 0.00062 -0.92633 D50 1.10924 0.00000 0.00000 0.00073 0.00073 1.10998 D51 -3.05876 0.00000 0.00000 0.00054 0.00054 -3.05822 D52 1.10886 0.00000 0.00000 0.00069 0.00069 1.10955 D53 -3.13813 0.00000 0.00000 0.00080 0.00080 -3.13732 D54 -1.02294 0.00000 0.00000 0.00061 0.00061 -1.02233 D55 -0.72980 0.00000 0.00000 -0.00152 -0.00152 -0.73132 D56 1.40459 0.00000 0.00000 -0.00188 -0.00188 1.40271 D57 -2.85911 -0.00001 0.00000 -0.00182 -0.00182 -2.86093 D58 -2.86409 0.00000 0.00000 -0.00160 -0.00160 -2.86569 D59 -0.72970 0.00000 0.00000 -0.00196 -0.00196 -0.73166 D60 1.28979 -0.00001 0.00000 -0.00190 -0.00190 1.28789 D61 1.38414 0.00000 0.00000 -0.00171 -0.00171 1.38243 D62 -2.76466 0.00000 0.00000 -0.00207 -0.00207 -2.76673 D63 -0.74517 -0.00001 0.00000 -0.00201 -0.00201 -0.74718 D64 2.54119 0.00000 0.00000 0.00179 0.00179 2.54298 D65 -1.71998 0.00000 0.00000 0.00188 0.00188 -1.71810 D66 0.40181 0.00000 0.00000 0.00180 0.00180 0.40361 D67 -1.61559 -0.00001 0.00000 0.00213 0.00213 -1.61346 D68 0.40643 -0.00001 0.00000 0.00222 0.00222 0.40864 D69 2.52821 0.00000 0.00000 0.00214 0.00214 2.53035 D70 0.43925 -0.00001 0.00000 0.00214 0.00214 0.44138 D71 2.46126 -0.00001 0.00000 0.00223 0.00223 2.46349 D72 -1.70014 0.00000 0.00000 0.00215 0.00215 -1.69799 D73 1.19584 0.00000 0.00000 -0.00096 -0.00096 1.19488 D74 -3.06524 0.00000 0.00000 -0.00090 -0.00090 -3.06615 D75 -0.91881 0.00000 0.00000 -0.00086 -0.00086 -0.91967 D76 -0.94615 0.00000 0.00000 -0.00093 -0.00093 -0.94708 D77 1.07595 0.00000 0.00000 -0.00087 -0.00087 1.07508 D78 -3.06081 0.00000 0.00000 -0.00082 -0.00082 -3.06163 D79 -2.96808 0.00000 0.00000 -0.00101 -0.00101 -2.96910 D80 -0.94598 0.00000 0.00000 -0.00095 -0.00095 -0.94693 D81 1.20045 0.00000 0.00000 -0.00091 -0.00091 1.19954 D82 0.29970 0.00000 0.00000 -0.00075 -0.00075 0.29896 D83 2.44302 0.00001 0.00000 -0.00080 -0.00080 2.44222 D84 -1.80026 0.00000 0.00000 -0.00066 -0.00066 -1.80092 D85 -1.81905 0.00000 0.00000 -0.00060 -0.00060 -1.81965 D86 0.32427 0.00001 0.00000 -0.00065 -0.00065 0.32362 D87 2.36417 0.00000 0.00000 -0.00051 -0.00051 2.36366 D88 2.44375 0.00000 0.00000 -0.00063 -0.00063 2.44312 D89 -1.69612 0.00002 0.00000 -0.00068 -0.00068 -1.69680 D90 0.34379 0.00000 0.00000 -0.00054 -0.00054 0.34325 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004960 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-2.510039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625034 0.328276 0.534067 2 6 0 0.720100 0.400423 0.893125 3 6 0 -1.144378 -0.875964 1.033138 4 1 0 -0.916658 -1.255884 2.024664 5 6 0 1.162512 -0.940517 1.141012 6 1 0 1.724200 -1.189020 2.029638 7 6 0 -1.378168 1.246275 -0.371983 8 1 0 -1.474551 2.243115 0.102865 9 1 0 -0.794868 1.406989 -1.301996 10 6 0 -2.769275 0.685552 -0.714083 11 1 0 -3.171666 1.194413 -1.608147 12 1 0 -3.472767 0.905325 0.111921 13 6 0 -2.709560 -0.831350 -0.948445 14 1 0 -3.695521 -1.205743 -1.276942 15 1 0 -2.002398 -1.049917 -1.771726 16 6 0 -2.263987 -1.571989 0.324601 17 1 0 -3.127045 -1.683803 1.013848 18 1 0 -1.949478 -2.604845 0.067914 19 6 0 1.796184 1.391669 0.656286 20 1 0 2.242741 1.772014 1.592586 21 1 0 1.415803 2.271521 0.107675 22 6 0 2.875502 0.634170 -0.182438 23 1 0 3.346186 1.338878 -0.889097 24 1 0 3.672608 0.291907 0.503375 25 6 0 2.342876 -0.589076 -0.972196 26 1 0 1.679236 -0.222320 -1.777403 27 1 0 3.192393 -1.093617 -1.462790 28 6 0 1.543159 -1.637413 -0.127669 29 1 0 0.677761 -1.993654 -0.713523 30 1 0 2.164680 -2.524914 0.081933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394099 0.000000 3 C 1.403205 2.263856 0.000000 4 H 2.194650 2.588959 1.085965 0.000000 5 C 2.274542 1.433631 2.310312 2.281062 0.000000 6 H 3.171407 2.196864 3.052828 2.641709 1.080234 7 C 1.493606 2.592044 2.555959 3.495385 3.677808 8 H 2.138743 2.972628 3.271556 4.030825 4.262319 9 H 2.136256 2.850764 3.284339 4.262909 3.912851 10 C 2.506650 3.852292 2.851562 3.834333 4.641598 11 H 3.438692 4.693892 3.920809 4.928117 5.558858 12 H 2.936115 4.294803 3.072951 3.855270 5.094307 13 C 2.808527 4.083039 2.525561 3.497729 4.401214 14 H 3.880831 5.175583 3.457391 4.315692 5.432985 15 H 3.018813 4.076384 2.938320 3.953965 4.302635 16 C 2.518144 3.621933 1.496663 2.192130 3.578572 17 H 3.246338 4.377110 2.141015 2.467929 4.355335 18 H 3.251869 4.103566 2.137492 2.591387 3.688632 19 C 2.647270 1.482100 3.732437 4.030076 2.464872 20 H 3.380677 2.165397 4.335590 4.397347 2.954427 21 H 2.850093 2.145214 4.161451 4.643039 3.383656 22 C 3.586182 2.420172 4.462910 4.777456 2.676844 23 H 4.337891 3.309583 5.363364 5.778809 3.753054 24 H 4.297906 2.980098 4.984769 5.076548 2.868106 25 C 3.452369 2.663068 4.032941 4.477764 2.445898 26 H 3.309941 2.905076 4.037225 4.718330 3.049583 27 H 4.536735 3.727563 5.008454 5.391935 3.305093 28 C 3.000482 2.423266 3.024919 3.290715 1.496698 29 H 2.940257 2.883524 2.760479 3.253328 2.187094 30 H 4.015922 3.361910 3.817550 3.857368 2.153207 6 7 8 9 10 6 H 0.000000 7 C 4.617698 0.000000 8 H 5.071885 1.108359 0.000000 9 H 4.917800 1.109500 1.770512 0.000000 10 C 5.588681 1.538383 2.183968 2.182749 0.000000 11 H 6.548568 2.178859 2.628219 2.405844 1.104630 12 H 5.922194 2.176638 2.404709 3.069522 1.107015 13 C 5.353050 2.534057 3.476038 2.966683 1.536062 14 H 6.348789 3.493060 4.327955 3.903944 2.179848 15 H 5.325153 2.760696 3.825804 2.777618 2.172225 16 C 4.354246 3.035213 3.902229 3.698437 2.535877 17 H 4.981086 3.682996 4.356754 4.511671 2.954250 18 H 4.398731 3.918040 4.871293 4.393699 3.479986 19 C 2.924250 3.339908 3.424754 3.247869 4.818706 20 H 3.037700 4.152941 4.032303 4.211759 5.623293 21 H 3.970440 3.014544 2.890498 2.760734 4.550326 22 C 3.089142 4.301663 4.646834 3.914367 5.669991 23 H 4.188093 4.753473 5.004113 4.162145 6.152750 24 H 2.884253 5.214155 5.519137 4.945818 6.567726 25 C 3.123092 4.192247 4.873378 3.733427 5.274977 26 H 3.928116 3.671470 4.422686 3.000308 4.663060 27 H 3.789690 5.249284 5.946883 4.709260 6.266377 28 C 2.210838 4.112116 4.921201 4.014199 4.933269 29 H 3.044241 3.852354 4.821737 3.752240 4.365799 30 H 2.402538 5.194197 5.998212 5.112147 5.940089 11 12 13 14 15 11 H 0.000000 12 H 1.769990 0.000000 13 C 2.180015 2.173224 0.000000 14 H 2.478885 2.536763 1.104626 0.000000 15 H 2.535934 3.087569 1.107087 1.770807 0.000000 16 C 3.494621 2.764682 1.538742 2.179074 2.176138 17 H 3.893710 2.763436 2.179808 2.408199 3.070190 18 H 4.328659 3.826701 2.180824 2.610515 2.409331 19 C 5.463158 5.319277 5.274344 6.375166 5.126969 20 H 6.316179 5.967457 6.144887 7.236310 6.107626 21 H 5.014886 5.075887 5.268949 6.335153 5.123299 22 C 6.238169 6.360871 5.824726 6.910973 5.399620 23 H 6.558986 6.905659 6.433154 7.497410 5.923912 24 H 7.219219 7.182332 6.640901 7.726694 6.259575 25 C 5.830561 6.101659 5.058297 6.077448 4.442187 26 H 5.056385 5.602165 4.507729 5.486856 3.773510 27 H 6.764425 7.134412 5.930125 6.891332 5.204152 28 C 5.695668 5.628715 4.405569 5.380607 3.952095 29 H 5.077618 5.129553 3.588883 4.479267 3.032109 30 H 6.720592 6.599110 5.261944 6.158629 4.793351 16 17 18 19 20 16 C 0.000000 17 H 1.110149 0.000000 18 H 1.109773 1.769117 0.000000 19 C 5.037685 5.815889 5.508929 0.000000 20 H 5.753324 6.411880 6.249498 1.104868 0.000000 21 H 5.325456 6.091240 5.925002 1.104446 1.771523 22 C 5.615921 6.544820 5.816728 1.562751 2.201315 23 H 6.435857 7.393275 6.671798 2.189406 2.750263 24 H 6.224888 7.099246 6.339452 2.180327 2.328436 25 C 4.885795 5.921388 4.854839 2.621865 3.487532 26 H 4.667873 5.746942 4.716904 2.922581 3.956227 27 H 5.761570 6.813028 5.573661 3.551976 4.295230 28 C 3.834474 4.807912 3.629421 3.139099 3.882381 29 H 3.147918 4.190031 2.808306 3.819380 4.684822 30 H 4.536524 5.438592 4.114959 3.975587 4.555409 21 22 23 24 25 21 H 0.000000 22 C 2.212646 0.000000 23 H 2.364266 1.103414 0.000000 24 H 3.027972 1.105831 1.772478 0.000000 25 C 3.195089 1.550399 2.174981 2.172931 0.000000 26 H 3.137221 2.169917 2.450541 3.072444 1.106022 27 H 4.116647 2.173699 2.503958 2.452772 1.103142 28 C 3.918082 2.634051 3.562160 2.941946 1.565817 29 H 4.405767 3.466637 4.272831 3.959008 2.193709 30 H 4.854613 3.248841 4.155447 3.222723 2.211428 26 27 28 29 30 26 H 0.000000 27 H 1.774199 0.000000 28 C 2.177757 2.190487 0.000000 29 H 2.296174 2.773958 1.104105 0.000000 30 H 2.999121 2.343283 1.103576 1.768027 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 -0.509689 0.464939 0.583461 2 6 0 0.860416 0.398392 0.832251 3 6 0 -1.084941 -0.748682 0.989904 4 1 0 -0.813394 -1.256284 1.910732 5 6 0 1.210637 -0.990477 0.892946 6 1 0 1.816817 -1.379899 1.697807 7 6 0 -1.253322 1.533354 -0.148905 8 1 0 -1.232121 2.472776 0.438884 9 1 0 -0.731908 1.758536 -1.102011 10 6 0 -2.707321 1.117211 -0.430566 11 1 0 -3.134558 1.753775 -1.225840 12 1 0 -3.325381 1.289634 0.471518 13 6 0 -2.788590 -0.362665 -0.834110 14 1 0 -3.823855 -0.624831 -1.116410 15 1 0 -2.166576 -0.534472 -1.733678 16 6 0 -2.308146 -1.275859 0.307371 17 1 0 -3.122069 -1.404646 1.051263 18 1 0 -2.098777 -2.291878 -0.086922 19 6 0 1.991811 1.330713 0.614665 20 1 0 2.538076 1.567000 1.545523 21 1 0 1.642911 2.293197 0.200304 22 6 0 2.938903 0.600115 -0.391036 23 1 0 3.409501 1.346406 -1.053689 24 1 0 3.755915 0.124438 0.182622 25 6 0 2.250174 -0.482025 -1.261877 26 1 0 1.558630 0.022188 -1.962464 27 1 0 3.016020 -0.985896 -1.875485 28 6 0 1.435367 -1.561134 -0.472321 29 1 0 0.501664 -1.784134 -1.017773 30 1 0 1.997315 -2.509194 -0.415083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323855 0.6671533 0.5966933 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 416.5978783367 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000057 0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903665076499E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0021 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 -0.000018631 0.000049095 0.000076772 2 6 0.000042075 -0.000009496 -0.000064539 3 6 -0.000033578 -0.000065752 -0.000016914 4 1 0.000030271 -0.000003211 -0.000021886 5 6 -0.000008978 -0.000000892 -0.000054756 6 1 -0.000037848 0.000018009 0.000015718 7 6 0.000017585 -0.000003893 -0.000019069 8 1 0.000002832 0.000004425 -0.000009639 9 1 -0.000000041 -0.000015204 -0.000000085 10 6 -0.000004752 0.000017002 -0.000006345 11 1 -0.000002509 0.000005944 0.000004407 12 1 0.000002460 -0.000005166 0.000005497 13 6 -0.000006616 -0.000018057 -0.000009894 14 1 0.000002173 -0.000003373 -0.000001450 15 1 0.000002254 0.000000531 0.000001541 16 6 -0.000006744 0.000031070 0.000056134 17 1 0.000001336 0.000002737 0.000000158 18 1 -0.000022690 -0.000018785 -0.000009234 19 6 -0.000006842 0.000013509 0.000014238 20 1 0.000000574 -0.000015639 0.000006197 21 1 0.000009265 0.000007663 0.000009107 22 6 -0.000008318 -0.000015249 0.000016922 23 1 -0.000013321 -0.000000853 -0.000009072 24 1 0.000009014 0.000011866 -0.000004253 25 6 0.000010741 -0.000005200 0.000003269 26 1 0.000001447 0.000003394 0.000000535 27 1 -0.000001864 -0.000000840 -0.000002126 28 6 0.000037656 0.000027350 0.000045021 29 1 0.000006273 -0.000007611 -0.000026148 30 1 -0.000003222 -0.000003374 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076772 RMS 0.000021406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057806 RMS 0.000014689 Search for a saddle point. Step number 54 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01521 0.00101 0.00129 0.00219 0.00396 Eigenvalues --- 0.01109 0.01419 0.01708 0.02086 0.02361 Eigenvalues --- 0.02747 0.03032 0.03063 0.03080 0.03161 Eigenvalues --- 0.03170 0.03258 0.03367 0.03402 0.03501 Eigenvalues --- 0.03690 0.04210 0.04298 0.04453 0.04615 Eigenvalues --- 0.05543 0.06056 0.06599 0.06714 0.06850 Eigenvalues --- 0.06870 0.07109 0.07313 0.07360 0.07473 Eigenvalues --- 0.07619 0.07858 0.08014 0.08891 0.09317 Eigenvalues --- 0.09639 0.09641 0.10052 0.11304 0.12973 Eigenvalues --- 0.14087 0.15126 0.16003 0.16541 0.17077 Eigenvalues --- 0.17818 0.23379 0.24235 0.24648 0.24727 Eigenvalues --- 0.25063 0.25159 0.25385 0.25406 0.25417 Eigenvalues --- 0.25447 0.25451 0.25478 0.25563 0.26352 Eigenvalues --- 0.26405 0.27228 0.27464 0.27560 0.30432 Eigenvalues --- 0.31701 0.32027 0.33427 0.34749 0.34798 Eigenvalues --- 0.35312 0.35595 0.41508 0.41978 0.42642 Eigenvalues --- 0.49401 0.51508 0.68180 1.41976 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D18 D28 1 -0.36230 -0.28942 -0.26604 -0.22430 0.22168 D30 D29 D1 D11 D15 1 0.20836 0.20703 0.20023 0.17958 -0.17074 RFO step: Lambda0=5.276483087D-09 Lambda=-2.97549454D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076111 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00002 0.00000 0.00000 0.00000 2.63446 R2 2.65167 0.00006 0.00000 0.00025 0.00025 2.65192 R3 2.82251 0.00000 0.00000 0.00001 0.00001 2.82252 R4 2.70917 -0.00003 0.00000 0.00001 0.00001 2.70918 R5 2.80076 0.00000 0.00000 0.00000 0.00000 2.80076 R6 2.05218 -0.00001 0.00000 -0.00002 -0.00002 2.05216 R7 2.82828 0.00000 0.00000 0.00000 0.00000 2.82828 R8 2.04135 -0.00001 0.00000 0.00001 0.00001 2.04136 R9 2.82835 0.00000 0.00000 -0.00003 -0.00003 2.82832 R10 2.09449 0.00000 0.00000 -0.00002 -0.00002 2.09448 R11 2.09665 0.00000 0.00000 0.00001 0.00001 2.09666 R12 2.90712 0.00001 0.00000 0.00005 0.00005 2.90717 R13 2.08745 0.00000 0.00000 -0.00002 -0.00002 2.08743 R14 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 R15 2.90274 0.00001 0.00000 0.00006 0.00006 2.90280 R16 2.08744 0.00000 0.00000 -0.00004 -0.00004 2.08740 R17 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 R18 2.90780 0.00001 0.00000 0.00001 0.00001 2.90781 R19 2.09788 0.00000 0.00000 0.00002 0.00002 2.09790 R20 2.09717 0.00001 0.00000 0.00000 0.00000 2.09716 R21 2.08790 0.00000 0.00000 0.00001 0.00001 2.08790 R22 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 R23 2.95317 -0.00001 0.00000 -0.00007 -0.00007 2.95310 R24 2.08515 0.00000 0.00000 0.00002 0.00002 2.08517 R25 2.08972 0.00000 0.00000 -0.00001 -0.00001 2.08971 R26 2.92983 -0.00002 0.00000 -0.00004 -0.00004 2.92979 R27 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 R28 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 R29 2.95897 0.00000 0.00000 -0.00002 -0.00002 2.95895 R30 2.08646 0.00001 0.00000 0.00007 0.00007 2.08653 R31 2.08546 0.00000 0.00000 0.00000 0.00000 2.08545 A1 1.88591 0.00002 0.00000 -0.00001 -0.00001 1.88589 A2 2.22807 -0.00001 0.00000 -0.00013 -0.00013 2.22794 A3 2.16108 -0.00001 0.00000 0.00006 0.00006 2.16114 A4 1.86909 -0.00001 0.00000 0.00002 0.00002 1.86911 A5 2.33784 0.00003 0.00000 0.00013 0.00013 2.33797 A6 2.01434 -0.00002 0.00000 0.00001 0.00001 2.01435 A7 2.15001 -0.00002 0.00000 -0.00008 -0.00008 2.14993 A8 2.10320 0.00002 0.00000 0.00002 0.00002 2.10322 A9 2.01132 0.00000 0.00000 -0.00003 -0.00003 2.01129 A10 2.11516 -0.00003 0.00000 -0.00006 -0.00006 2.11509 A11 1.94705 0.00002 0.00000 0.00005 0.00005 1.94709 A12 2.04648 0.00000 0.00000 0.00009 0.00009 2.04657 A13 1.91424 0.00001 0.00000 0.00010 0.00010 1.91434 A14 1.90966 -0.00001 0.00000 -0.00009 -0.00009 1.90957 A15 1.94641 0.00000 0.00000 0.00001 0.00001 1.94642 A16 1.84893 0.00000 0.00000 0.00002 0.00002 1.84895 A17 1.92245 -0.00001 0.00000 0.00003 0.00003 1.92248 A18 1.91962 0.00001 0.00000 -0.00007 -0.00007 1.91956 A19 1.91929 0.00000 0.00000 0.00003 0.00003 1.91932 A20 1.91384 -0.00001 0.00000 0.00000 0.00000 1.91384 A21 1.93769 0.00002 0.00000 -0.00012 -0.00012 1.93757 A22 1.85561 0.00000 0.00000 0.00000 0.00000 1.85561 A23 1.92366 0.00000 0.00000 0.00010 0.00010 1.92376 A24 1.91198 -0.00001 0.00000 0.00000 0.00000 1.91198 A25 1.92344 0.00000 0.00000 0.00017 0.00017 1.92361 A26 1.91055 0.00000 0.00000 -0.00002 -0.00002 1.91053 A27 1.93944 0.00000 0.00000 -0.00025 -0.00025 1.93919 A28 1.85676 0.00000 0.00000 0.00003 0.00003 1.85679 A29 1.91916 0.00000 0.00000 0.00010 0.00010 1.91926 A30 1.91267 0.00000 0.00000 -0.00001 -0.00001 1.91265 A31 1.96540 -0.00001 0.00000 -0.00025 -0.00025 1.96515 A32 1.91186 0.00000 0.00000 -0.00015 -0.00015 1.91171 A33 1.90743 0.00002 0.00000 0.00033 0.00033 1.90776 A34 1.91454 0.00001 0.00000 0.00001 0.00001 1.91455 A35 1.91630 -0.00002 0.00000 0.00005 0.00005 1.91636 A36 1.84438 0.00000 0.00000 0.00003 0.00003 1.84442 A37 1.96955 0.00000 0.00000 -0.00001 -0.00001 1.96953 A38 1.94134 0.00000 0.00000 -0.00006 -0.00006 1.94128 A39 1.83695 0.00001 0.00000 0.00009 0.00009 1.83704 A40 1.86075 0.00000 0.00000 -0.00001 -0.00001 1.86073 A41 1.92041 -0.00002 0.00000 0.00002 0.00002 1.92043 A42 1.93630 0.00001 0.00000 -0.00003 -0.00003 1.93627 A43 1.90578 0.00000 0.00000 -0.00003 -0.00003 1.90575 A44 1.89127 -0.00001 0.00000 0.00007 0.00007 1.89134 A45 2.00266 0.00002 0.00000 -0.00006 -0.00006 2.00260 A46 1.86228 0.00000 0.00000 -0.00002 -0.00002 1.86225 A47 1.90098 0.00000 0.00000 -0.00002 -0.00002 1.90095 A48 1.89584 -0.00001 0.00000 0.00006 0.00006 1.89590 A49 1.89162 0.00001 0.00000 0.00001 0.00001 1.89163 A50 1.89952 0.00000 0.00000 0.00003 0.00003 1.89956 A51 2.01413 -0.00001 0.00000 -0.00008 -0.00008 2.01405 A52 1.86499 0.00000 0.00000 -0.00002 -0.00002 1.86497 A53 1.88411 0.00000 0.00000 0.00003 0.00003 1.88415 A54 1.90388 0.00001 0.00000 0.00002 0.00002 1.90390 A55 1.84974 0.00000 0.00000 0.00002 0.00002 1.84975 A56 1.98304 0.00001 0.00000 -0.00003 -0.00003 1.98302 A57 1.93552 0.00000 0.00000 0.00004 0.00004 1.93556 A58 1.90725 -0.00002 0.00000 -0.00004 -0.00004 1.90722 A59 1.93181 0.00000 0.00000 0.00001 0.00001 1.93183 A60 1.85743 0.00000 0.00000 -0.00001 -0.00001 1.85743 D1 0.38841 0.00002 0.00000 -0.00028 -0.00028 0.38813 D2 3.12722 0.00005 0.00000 0.00022 0.00022 3.12744 D3 -2.61932 0.00001 0.00000 0.00037 0.00037 -2.61895 D4 0.11949 0.00003 0.00000 0.00087 0.00087 0.12036 D5 0.73733 -0.00003 0.00000 0.00027 0.00027 0.73759 D6 -2.62058 -0.00005 0.00000 -0.00025 -0.00025 -2.62082 D7 -2.53179 -0.00002 0.00000 -0.00038 -0.00038 -2.53217 D8 0.39349 -0.00003 0.00000 -0.00089 -0.00089 0.39260 D9 -1.18759 0.00002 0.00000 -0.00085 -0.00085 -1.18844 D10 0.83349 0.00002 0.00000 -0.00082 -0.00082 0.83266 D11 2.96118 0.00003 0.00000 -0.00096 -0.00096 2.96021 D12 2.10734 0.00000 0.00000 -0.00009 -0.00009 2.10725 D13 -2.15477 0.00001 0.00000 -0.00006 -0.00006 -2.15483 D14 -0.02708 0.00002 0.00000 -0.00020 -0.00020 -0.02728 D15 -2.30770 0.00006 0.00000 0.00082 0.00082 -2.30687 D16 1.45240 0.00006 0.00000 0.00067 0.00067 1.45307 D17 1.15167 0.00002 0.00000 0.00040 0.00040 1.15206 D18 -1.37142 0.00002 0.00000 0.00025 0.00025 -1.37118 D19 2.13821 -0.00002 0.00000 -0.00119 -0.00119 2.13702 D20 0.04784 -0.00002 0.00000 -0.00113 -0.00113 0.04671 D21 -2.05044 -0.00004 0.00000 -0.00111 -0.00111 -2.05155 D22 -1.43112 0.00001 0.00000 -0.00065 -0.00065 -1.43177 D23 2.76170 0.00001 0.00000 -0.00059 -0.00059 2.76111 D24 0.66342 -0.00001 0.00000 -0.00057 -0.00057 0.66285 D25 0.01358 0.00002 0.00000 0.00181 0.00181 0.01539 D26 -2.12195 0.00002 0.00000 0.00208 0.00208 -2.11988 D27 2.14820 0.00001 0.00000 0.00194 0.00194 2.15014 D28 2.95527 0.00001 0.00000 0.00132 0.00132 2.95659 D29 0.81973 0.00000 0.00000 0.00159 0.00159 0.82132 D30 -1.19330 0.00000 0.00000 0.00145 0.00145 -1.19185 D31 0.73538 -0.00001 0.00000 0.00019 0.00019 0.73557 D32 -1.35909 0.00000 0.00000 0.00024 0.00024 -1.35885 D33 2.83284 0.00000 0.00000 0.00024 0.00024 2.83308 D34 -1.81430 0.00000 0.00000 0.00011 0.00011 -1.81419 D35 2.37442 0.00001 0.00000 0.00016 0.00016 2.37457 D36 0.28316 0.00001 0.00000 0.00016 0.00016 0.28332 D37 -2.83101 0.00000 0.00000 0.00024 0.00024 -2.83077 D38 1.41774 0.00000 0.00000 0.00022 0.00022 1.41796 D39 -0.69744 0.00001 0.00000 0.00030 0.00030 -0.69714 D40 1.32249 0.00000 0.00000 0.00009 0.00009 1.32258 D41 -0.71195 0.00000 0.00000 0.00007 0.00007 -0.71188 D42 -2.82713 0.00000 0.00000 0.00015 0.00015 -2.82698 D43 -0.70908 -0.00001 0.00000 0.00009 0.00009 -0.70900 D44 -2.74352 0.00000 0.00000 0.00007 0.00007 -2.74345 D45 1.42448 0.00000 0.00000 0.00015 0.00015 1.42463 D46 -3.05735 0.00000 0.00000 0.00077 0.00077 -3.05658 D47 -1.02104 0.00000 0.00000 0.00089 0.00089 -1.02015 D48 1.09395 -0.00001 0.00000 0.00070 0.00070 1.09465 D49 -0.92633 0.00000 0.00000 0.00079 0.00079 -0.92554 D50 1.10998 0.00000 0.00000 0.00092 0.00092 1.11089 D51 -3.05822 0.00000 0.00000 0.00072 0.00072 -3.05749 D52 1.10955 0.00000 0.00000 0.00085 0.00085 1.11040 D53 -3.13732 0.00000 0.00000 0.00097 0.00097 -3.13635 D54 -1.02233 0.00000 0.00000 0.00078 0.00078 -1.02155 D55 -0.73132 0.00000 0.00000 -0.00167 -0.00167 -0.73299 D56 1.40271 0.00000 0.00000 -0.00203 -0.00203 1.40067 D57 -2.86093 -0.00001 0.00000 -0.00196 -0.00196 -2.86289 D58 -2.86569 0.00000 0.00000 -0.00178 -0.00178 -2.86747 D59 -0.73166 0.00000 0.00000 -0.00214 -0.00214 -0.73381 D60 1.28789 -0.00001 0.00000 -0.00207 -0.00207 1.28582 D61 1.38243 0.00000 0.00000 -0.00187 -0.00187 1.38056 D62 -2.76673 0.00000 0.00000 -0.00223 -0.00223 -2.76897 D63 -0.74718 -0.00001 0.00000 -0.00216 -0.00216 -0.74934 D64 2.54298 0.00000 0.00000 0.00045 0.00045 2.54343 D65 -1.71810 -0.00001 0.00000 0.00045 0.00045 -1.71765 D66 0.40361 -0.00001 0.00000 0.00055 0.00055 0.40416 D67 -1.61346 -0.00001 0.00000 0.00051 0.00051 -1.61296 D68 0.40864 -0.00001 0.00000 0.00050 0.00050 0.40914 D69 2.53035 -0.00001 0.00000 0.00060 0.00060 2.53095 D70 0.44138 -0.00001 0.00000 0.00049 0.00049 0.44187 D71 2.46349 -0.00001 0.00000 0.00048 0.00048 2.46397 D72 -1.69799 -0.00001 0.00000 0.00058 0.00058 -1.69741 D73 1.19488 0.00001 0.00000 -0.00023 -0.00023 1.19465 D74 -3.06615 0.00001 0.00000 -0.00023 -0.00023 -3.06637 D75 -0.91967 0.00001 0.00000 -0.00023 -0.00023 -0.91990 D76 -0.94708 0.00000 0.00000 -0.00013 -0.00013 -0.94721 D77 1.07508 0.00000 0.00000 -0.00013 -0.00013 1.07495 D78 -3.06163 0.00000 0.00000 -0.00013 -0.00013 -3.06176 D79 -2.96910 0.00000 0.00000 -0.00013 -0.00013 -2.96922 D80 -0.94693 0.00000 0.00000 -0.00012 -0.00012 -0.94706 D81 1.19954 0.00001 0.00000 -0.00012 -0.00012 1.19942 D82 0.29896 0.00001 0.00000 -0.00013 -0.00013 0.29882 D83 2.44222 0.00001 0.00000 -0.00018 -0.00018 2.44204 D84 -1.80092 0.00000 0.00000 -0.00020 -0.00020 -1.80112 D85 -1.81965 0.00001 0.00000 -0.00012 -0.00012 -1.81977 D86 0.32362 0.00001 0.00000 -0.00016 -0.00016 0.32345 D87 2.36366 0.00000 0.00000 -0.00018 -0.00018 2.36348 D88 2.44312 0.00001 0.00000 -0.00013 -0.00013 2.44299 D89 -1.69680 0.00001 0.00000 -0.00017 -0.00017 -1.69697 D90 0.34325 0.00000 0.00000 -0.00020 -0.00020 0.34305 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003842 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-1.461476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625269 0.328350 0.534365 2 6 0 0.720047 0.400314 0.892774 3 6 0 -1.144450 -0.876152 1.033347 4 1 0 -0.916384 -1.256217 2.024729 5 6 0 1.162449 -0.940690 1.140372 6 1 0 1.723897 -1.189379 2.029107 7 6 0 -1.378474 1.246346 -0.371639 8 1 0 -1.475178 2.243116 0.103266 9 1 0 -0.795023 1.407245 -1.301530 10 6 0 -2.769387 0.685320 -0.714150 11 1 0 -3.171649 1.194074 -1.608319 12 1 0 -3.473159 0.904926 0.111659 13 6 0 -2.709109 -0.831615 -0.948383 14 1 0 -3.694549 -1.206387 -1.277943 15 1 0 -2.000900 -1.050060 -1.770801 16 6 0 -2.264656 -1.571762 0.325345 17 1 0 -3.127919 -1.681770 1.014644 18 1 0 -1.951489 -2.605266 0.069630 19 6 0 1.796123 1.391588 0.656024 20 1 0 2.242315 1.772235 1.592379 21 1 0 1.415778 2.271257 0.107081 22 6 0 2.875797 0.634110 -0.182192 23 1 0 3.346909 1.338896 -0.888502 24 1 0 3.672542 0.291663 0.503945 25 6 0 2.343385 -0.588881 -0.972449 26 1 0 1.680067 -0.221885 -1.777811 27 1 0 3.193026 -1.093383 -1.462868 28 6 0 1.543303 -1.637298 -0.128388 29 1 0 0.677946 -1.993209 -0.714575 30 1 0 2.164597 -2.524986 0.081091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394098 0.000000 3 C 1.403337 2.263951 0.000000 4 H 2.194717 2.589078 1.085957 0.000000 5 C 2.274564 1.433637 2.310282 2.281051 0.000000 6 H 3.171173 2.196837 3.052387 2.641131 1.080241 7 C 1.493613 2.591969 2.556120 3.495559 3.677716 8 H 2.138814 2.972921 3.271737 4.031080 4.262545 9 H 2.136199 2.850319 3.284456 4.262952 3.912465 10 C 2.506683 3.852217 2.851729 3.834664 4.641389 11 H 3.438696 4.693700 3.920940 4.928406 5.558500 12 H 2.936256 4.295085 3.073213 3.855837 5.094450 13 C 2.808282 4.082477 2.525350 3.497649 4.400427 14 H 3.880768 5.175148 3.457473 4.316055 5.432244 15 H 3.017642 4.074526 2.937174 3.952812 4.300426 16 C 2.518274 3.622087 1.496664 2.192103 3.578767 17 H 3.245690 4.376845 2.140916 2.468249 4.355717 18 H 3.252835 4.104653 2.137732 2.591098 3.689704 19 C 2.647341 1.482098 3.732558 4.030127 2.464885 20 H 3.380420 2.165391 4.335510 4.397253 2.954722 21 H 2.850146 2.145176 4.161600 4.643213 3.383558 22 C 3.586699 2.420221 4.463274 4.777497 2.676701 23 H 4.338659 3.309726 5.363977 5.779031 3.752960 24 H 4.298075 2.979969 4.984723 5.076116 2.867803 25 C 3.453217 2.663229 4.033700 4.478226 2.445893 26 H 3.311116 2.905304 4.038387 4.719186 3.049655 27 H 4.537581 3.727708 5.009189 5.392319 3.305059 28 C 3.000953 2.423300 3.025390 3.291078 1.496684 29 H 2.940723 2.883452 2.761190 3.254049 2.187091 30 H 4.016259 3.361984 3.817753 3.857454 2.153224 6 7 8 9 10 6 H 0.000000 7 C 4.617472 0.000000 8 H 5.071980 1.108349 0.000000 9 H 4.917374 1.109505 1.770521 0.000000 10 C 5.588342 1.538409 2.184004 2.182728 0.000000 11 H 6.548137 2.178895 2.628312 2.405808 1.104619 12 H 5.922172 2.176660 2.404735 3.069502 1.107016 13 C 5.352101 2.533998 3.475992 2.966636 1.536096 14 H 6.347947 3.493063 4.328096 3.903700 2.179987 15 H 5.322859 2.760172 3.825378 2.777175 2.172240 16 C 4.354031 3.035266 3.902037 3.698787 2.535690 17 H 4.981135 3.681875 4.355100 4.510995 2.953031 18 H 4.399176 3.918926 4.871839 4.395194 3.480119 19 C 2.924375 3.339948 3.425208 3.247507 4.818721 20 H 3.038198 4.152595 4.032238 4.211099 5.623043 21 H 3.970532 3.014541 2.891096 2.760135 4.550299 22 C 3.088985 4.302273 4.647728 3.914790 5.670424 23 H 4.187934 4.754468 5.005372 4.163036 6.153587 24 H 2.883890 5.214483 5.519759 4.946049 6.567889 25 C 3.123092 4.193003 4.874300 3.733955 5.275485 26 H 3.928179 3.672560 4.423828 3.001163 4.663908 27 H 3.789650 5.250117 5.947868 4.709958 6.266955 28 C 2.210889 4.112342 4.921637 4.014134 4.933251 29 H 3.044331 3.852426 4.821955 3.751964 4.365617 30 H 2.402671 5.194350 5.998605 5.112087 5.939922 11 12 13 14 15 11 H 0.000000 12 H 1.769982 0.000000 13 C 2.180109 2.173255 0.000000 14 H 2.478867 2.537252 1.104607 0.000000 15 H 2.536374 3.087584 1.107091 1.770818 0.000000 16 C 3.494501 2.764078 1.538746 2.179134 2.176136 17 H 3.892599 2.761444 2.179826 2.408945 3.070494 18 H 4.328890 3.826055 2.180866 2.609804 2.410040 19 C 5.463059 5.319634 5.273886 6.374730 5.125281 20 H 6.315833 5.967529 6.144275 7.235834 6.105834 21 H 5.014719 5.076277 5.268445 6.334646 5.121647 22 C 6.238510 6.361520 5.824653 6.910684 5.398359 23 H 6.559780 6.906663 6.433511 7.497484 5.923227 24 H 7.219346 7.182689 6.640518 7.726144 6.258005 25 C 5.830855 6.102372 5.058379 6.077112 4.441043 26 H 5.056958 5.603173 4.508280 5.486858 3.772988 27 H 6.764814 7.135153 5.930297 6.890984 5.203226 28 C 5.695405 5.628981 4.405057 5.379801 3.950157 29 H 5.077098 5.129671 3.588329 4.478301 3.030075 30 H 6.720197 6.599207 5.261211 6.157538 4.791271 16 17 18 19 20 16 C 0.000000 17 H 1.110161 0.000000 18 H 1.109772 1.769148 0.000000 19 C 5.037928 5.815525 5.510290 0.000000 20 H 5.753302 6.411189 6.250542 1.104872 0.000000 21 H 5.325601 6.090589 5.926243 1.104453 1.771524 22 C 5.616736 6.545252 5.818906 1.562714 2.201302 23 H 6.437004 7.393902 6.674388 2.189355 2.750034 24 H 6.225317 7.099403 6.341179 2.180347 2.328590 25 C 4.887164 5.922678 4.857745 2.621770 3.487611 26 H 4.669719 5.748548 4.720354 2.922382 3.956112 27 H 5.763059 6.814588 5.576771 3.551919 4.295365 28 C 3.835456 4.809243 3.631769 3.139008 3.882599 29 H 3.149279 4.191873 2.811320 3.819125 4.684854 30 H 4.537244 5.439969 4.116885 3.975661 4.555891 21 22 23 24 25 21 H 0.000000 22 C 2.212597 0.000000 23 H 2.364266 1.103424 0.000000 24 H 3.028081 1.105828 1.772468 0.000000 25 C 3.194719 1.550379 2.174955 2.172960 0.000000 26 H 3.136626 2.169907 2.450565 3.072474 1.106022 27 H 4.116328 2.173706 2.503908 2.452884 1.103142 28 C 3.917717 2.633957 3.562092 2.941835 1.565807 29 H 4.405131 3.466524 4.272767 3.958918 2.193701 30 H 4.854416 3.248848 4.155425 3.222765 2.211428 26 27 28 29 30 26 H 0.000000 27 H 1.774188 0.000000 28 C 2.177773 2.190495 0.000000 29 H 2.296150 2.774033 1.104143 0.000000 30 H 2.999093 2.343281 1.103575 1.768051 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 -0.509969 0.465084 0.583675 2 6 0 0.860208 0.398405 0.832030 3 6 0 -1.085191 -0.748741 0.990004 4 1 0 -0.813497 -1.256413 1.910739 5 6 0 1.210343 -0.990497 0.892627 6 1 0 1.816126 -1.380039 1.697738 7 6 0 -1.253512 1.533447 -0.148872 8 1 0 -1.232707 2.472873 0.438905 9 1 0 -0.731753 1.758681 -1.101782 10 6 0 -2.707337 1.117051 -0.431201 11 1 0 -3.134308 1.753448 -1.226738 12 1 0 -3.325856 1.289456 0.470572 13 6 0 -2.788011 -0.362949 -0.834541 14 1 0 -3.822829 -0.625402 -1.118134 15 1 0 -2.164730 -0.534915 -1.733205 16 6 0 -2.308812 -1.275558 0.307935 17 1 0 -3.122921 -1.402452 1.051966 18 1 0 -2.100714 -2.292279 -0.085217 19 6 0 1.991667 1.330691 0.614642 20 1 0 2.537444 1.567372 1.545690 21 1 0 1.642862 2.293000 0.199776 22 6 0 2.939308 0.599906 -0.390349 23 1 0 3.410500 1.346127 -1.052676 24 1 0 3.755858 0.124067 0.183827 25 6 0 2.250895 -0.482003 -1.261689 26 1 0 1.559814 0.022394 -1.962600 27 1 0 3.016973 -0.985945 -1.874950 28 6 0 1.435515 -1.561013 -0.472610 29 1 0 0.501943 -1.783676 -1.018500 30 1 0 1.997177 -2.509238 -0.415307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7324490 0.6670784 0.5966508 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 416.5924202885 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000067 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903663256476E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0021 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 0.000009809 -0.000041506 0.000068165 2 6 -0.000019076 0.000017582 -0.000059721 3 6 0.000032551 0.000011031 -0.000024301 4 1 0.000028751 0.000001448 -0.000018340 5 6 -0.000041916 -0.000039865 -0.000038741 6 1 -0.000026323 0.000016914 0.000007034 7 6 -0.000000155 -0.000010019 -0.000012212 8 1 0.000002639 0.000002423 -0.000006519 9 1 -0.000000029 -0.000009549 -0.000000197 10 6 0.000002316 0.000006164 -0.000003843 11 1 -0.000000124 0.000001937 0.000001994 12 1 0.000001313 -0.000003867 0.000001427 13 6 -0.000007429 -0.000005091 -0.000001739 14 1 -0.000001437 0.000003473 0.000002993 15 1 -0.000003385 -0.000004186 -0.000001590 16 6 0.000006141 0.000037596 0.000034409 17 1 -0.000001038 -0.000005563 -0.000003594 18 1 -0.000014512 -0.000002901 -0.000002569 19 6 -0.000008921 0.000018688 0.000023045 20 1 0.000001196 -0.000016127 0.000005806 21 1 0.000008309 0.000008888 0.000010405 22 6 -0.000000779 -0.000001652 -0.000000209 23 1 -0.000009865 -0.000001635 -0.000008009 24 1 0.000006704 0.000009503 -0.000002715 25 6 0.000009509 -0.000009515 0.000007280 26 1 0.000000538 0.000002627 0.000000996 27 1 -0.000001538 -0.000001504 -0.000000823 28 6 0.000015254 0.000019384 0.000034168 29 1 0.000015541 -0.000002595 -0.000013490 30 1 -0.000004043 -0.000002082 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068165 RMS 0.000017429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061272 RMS 0.000014549 Search for a saddle point. Step number 55 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01443 0.00101 0.00131 0.00257 0.00374 Eigenvalues --- 0.01101 0.01391 0.01699 0.02087 0.02347 Eigenvalues --- 0.02739 0.03028 0.03063 0.03078 0.03161 Eigenvalues --- 0.03169 0.03256 0.03366 0.03401 0.03501 Eigenvalues --- 0.03691 0.04209 0.04300 0.04443 0.04614 Eigenvalues --- 0.05546 0.06055 0.06600 0.06713 0.06850 Eigenvalues --- 0.06870 0.07110 0.07309 0.07360 0.07473 Eigenvalues --- 0.07619 0.07845 0.08022 0.08893 0.09318 Eigenvalues --- 0.09639 0.09642 0.10045 0.11309 0.12970 Eigenvalues --- 0.14102 0.15134 0.15993 0.16529 0.17059 Eigenvalues --- 0.17782 0.23360 0.24235 0.24646 0.24724 Eigenvalues --- 0.25060 0.25142 0.25384 0.25406 0.25417 Eigenvalues --- 0.25447 0.25451 0.25478 0.25559 0.26352 Eigenvalues --- 0.26403 0.27226 0.27463 0.27560 0.30335 Eigenvalues --- 0.31701 0.32006 0.33464 0.34749 0.34795 Eigenvalues --- 0.35308 0.35594 0.41508 0.41978 0.42654 Eigenvalues --- 0.49403 0.51514 0.68179 1.41964 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D28 D18 1 -0.36109 -0.29224 -0.26570 0.22630 -0.22478 D30 D29 D1 D11 D32 1 0.21320 0.21242 0.20003 0.17575 0.16819 RFO step: Lambda0=1.389471963D-09 Lambda=-1.87395162D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068120 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 -0.00006 0.00000 -0.00006 -0.00006 2.63440 R2 2.65192 -0.00005 0.00000 -0.00016 -0.00016 2.65176 R3 2.82252 0.00000 0.00000 0.00005 0.00005 2.82257 R4 2.70918 -0.00001 0.00000 0.00006 0.00006 2.70925 R5 2.80076 0.00000 0.00000 -0.00001 -0.00001 2.80075 R6 2.05216 -0.00001 0.00000 0.00002 0.00002 2.05218 R7 2.82828 -0.00001 0.00000 0.00003 0.00003 2.82832 R8 2.04136 -0.00001 0.00000 0.00001 0.00001 2.04137 R9 2.82832 -0.00001 0.00000 -0.00003 -0.00003 2.82829 R10 2.09448 0.00000 0.00000 0.00000 0.00000 2.09447 R11 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 R12 2.90717 0.00000 0.00000 -0.00001 -0.00001 2.90717 R13 2.08743 0.00000 0.00000 0.00000 0.00000 2.08742 R14 2.09196 0.00000 0.00000 0.00001 0.00001 2.09196 R15 2.90280 -0.00001 0.00000 -0.00002 -0.00002 2.90278 R16 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 R17 2.09210 0.00000 0.00000 -0.00001 -0.00001 2.09209 R18 2.90781 0.00000 0.00000 -0.00004 -0.00004 2.90777 R19 2.09790 0.00000 0.00000 0.00003 0.00003 2.09793 R20 2.09716 0.00000 0.00000 -0.00008 -0.00008 2.09709 R21 2.08790 0.00000 0.00000 0.00001 0.00001 2.08792 R22 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R23 2.95310 0.00000 0.00000 -0.00004 -0.00004 2.95306 R24 2.08517 0.00000 0.00000 0.00001 0.00001 2.08518 R25 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 R26 2.92979 0.00000 0.00000 -0.00002 -0.00002 2.92977 R27 2.09008 0.00000 0.00000 -0.00001 -0.00001 2.09006 R28 2.08464 0.00000 0.00000 0.00001 0.00001 2.08465 R29 2.95895 0.00000 0.00000 -0.00001 -0.00001 2.95893 R30 2.08653 0.00000 0.00000 -0.00003 -0.00003 2.08649 R31 2.08545 0.00000 0.00000 0.00000 0.00000 2.08546 A1 1.88589 -0.00005 0.00000 -0.00008 -0.00008 1.88582 A2 2.22794 0.00004 0.00000 -0.00008 -0.00008 2.22786 A3 2.16114 0.00001 0.00000 0.00010 0.00010 2.16124 A4 1.86911 -0.00006 0.00000 -0.00018 -0.00018 1.86893 A5 2.33797 0.00006 0.00000 0.00019 0.00019 2.33815 A6 2.01435 0.00001 0.00000 0.00015 0.00015 2.01450 A7 2.14993 -0.00002 0.00000 0.00002 0.00002 2.14995 A8 2.10322 0.00001 0.00000 0.00000 0.00000 2.10322 A9 2.01129 0.00001 0.00000 -0.00014 -0.00014 2.01115 A10 2.11509 -0.00002 0.00000 -0.00007 -0.00007 2.11502 A11 1.94709 0.00001 0.00000 0.00000 0.00000 1.94710 A12 2.04657 0.00000 0.00000 -0.00007 -0.00007 2.04650 A13 1.91434 0.00001 0.00000 0.00000 0.00000 1.91435 A14 1.90957 0.00000 0.00000 -0.00006 -0.00006 1.90951 A15 1.94642 -0.00001 0.00000 0.00011 0.00011 1.94652 A16 1.84895 0.00000 0.00000 -0.00002 -0.00002 1.84893 A17 1.92248 -0.00001 0.00000 -0.00002 -0.00002 1.92246 A18 1.91956 0.00001 0.00000 -0.00002 -0.00002 1.91954 A19 1.91932 0.00000 0.00000 0.00002 0.00002 1.91934 A20 1.91384 -0.00001 0.00000 -0.00002 -0.00002 1.91382 A21 1.93757 0.00001 0.00000 0.00001 0.00001 1.93758 A22 1.85561 0.00000 0.00000 -0.00002 -0.00002 1.85559 A23 1.92376 0.00000 0.00000 0.00003 0.00003 1.92379 A24 1.91198 0.00000 0.00000 -0.00002 -0.00002 1.91195 A25 1.92361 0.00000 0.00000 0.00001 0.00001 1.92362 A26 1.91053 0.00000 0.00000 0.00006 0.00006 1.91058 A27 1.93919 0.00000 0.00000 -0.00012 -0.00012 1.93907 A28 1.85679 0.00000 0.00000 0.00000 0.00000 1.85680 A29 1.91926 0.00001 0.00000 0.00004 0.00004 1.91929 A30 1.91265 0.00000 0.00000 0.00002 0.00002 1.91267 A31 1.96515 0.00000 0.00000 -0.00005 -0.00005 1.96509 A32 1.91171 0.00000 0.00000 -0.00011 -0.00011 1.91160 A33 1.90776 0.00001 0.00000 0.00021 0.00021 1.90797 A34 1.91455 0.00001 0.00000 -0.00007 -0.00007 1.91448 A35 1.91636 -0.00001 0.00000 0.00008 0.00008 1.91643 A36 1.84442 0.00000 0.00000 -0.00005 -0.00005 1.84437 A37 1.96953 0.00000 0.00000 -0.00005 -0.00005 1.96949 A38 1.94128 0.00000 0.00000 -0.00001 -0.00001 1.94127 A39 1.83704 0.00000 0.00000 0.00009 0.00009 1.83713 A40 1.86073 0.00000 0.00000 -0.00002 -0.00002 1.86071 A41 1.92043 -0.00001 0.00000 0.00001 0.00001 1.92044 A42 1.93627 0.00001 0.00000 -0.00001 -0.00001 1.93626 A43 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A44 1.89134 -0.00001 0.00000 0.00004 0.00004 1.89138 A45 2.00260 0.00001 0.00000 -0.00002 -0.00002 2.00258 A46 1.86225 0.00000 0.00000 -0.00002 -0.00002 1.86224 A47 1.90095 0.00000 0.00000 -0.00002 -0.00002 1.90093 A48 1.89590 0.00000 0.00000 0.00002 0.00002 1.89593 A49 1.89163 0.00000 0.00000 0.00002 0.00002 1.89166 A50 1.89956 0.00000 0.00000 -0.00005 -0.00005 1.89950 A51 2.01405 0.00000 0.00000 0.00004 0.00004 2.01409 A52 1.86497 0.00000 0.00000 0.00001 0.00001 1.86498 A53 1.88415 0.00000 0.00000 0.00003 0.00003 1.88417 A54 1.90390 0.00000 0.00000 -0.00005 -0.00005 1.90386 A55 1.84975 0.00000 0.00000 0.00008 0.00008 1.84983 A56 1.98302 0.00001 0.00000 -0.00001 -0.00001 1.98300 A57 1.93556 0.00000 0.00000 0.00002 0.00002 1.93558 A58 1.90722 -0.00001 0.00000 -0.00004 -0.00004 1.90718 A59 1.93183 0.00001 0.00000 -0.00002 -0.00002 1.93181 A60 1.85743 0.00000 0.00000 -0.00002 -0.00002 1.85740 D1 0.38813 0.00001 0.00000 -0.00011 -0.00011 0.38802 D2 3.12744 0.00004 0.00000 0.00038 0.00038 3.12781 D3 -2.61895 0.00000 0.00000 0.00032 0.00032 -2.61863 D4 0.12036 0.00002 0.00000 0.00080 0.00080 0.12116 D5 0.73759 -0.00003 0.00000 0.00017 0.00017 0.73777 D6 -2.62082 -0.00004 0.00000 -0.00047 -0.00047 -2.62130 D7 -2.53217 -0.00002 0.00000 -0.00025 -0.00025 -2.53241 D8 0.39260 -0.00003 0.00000 -0.00089 -0.00089 0.39171 D9 -1.18844 0.00002 0.00000 -0.00062 -0.00062 -1.18907 D10 0.83266 0.00002 0.00000 -0.00068 -0.00068 0.83198 D11 2.96021 0.00003 0.00000 -0.00068 -0.00068 2.95953 D12 2.10725 0.00000 0.00000 -0.00012 -0.00012 2.10713 D13 -2.15483 0.00000 0.00000 -0.00018 -0.00018 -2.15501 D14 -0.02728 0.00001 0.00000 -0.00018 -0.00018 -0.02746 D15 -2.30687 0.00005 0.00000 0.00050 0.00050 -2.30637 D16 1.45307 0.00005 0.00000 0.00074 0.00074 1.45381 D17 1.15206 0.00001 0.00000 0.00009 0.00009 1.15215 D18 -1.37118 0.00002 0.00000 0.00033 0.00033 -1.37085 D19 2.13702 -0.00001 0.00000 -0.00094 -0.00094 2.13608 D20 0.04671 -0.00001 0.00000 -0.00087 -0.00087 0.04584 D21 -2.05155 -0.00002 0.00000 -0.00091 -0.00091 -2.05245 D22 -1.43177 0.00001 0.00000 -0.00048 -0.00048 -1.43225 D23 2.76111 0.00001 0.00000 -0.00041 -0.00041 2.76070 D24 0.66285 0.00000 0.00000 -0.00045 -0.00045 0.66240 D25 0.01539 0.00002 0.00000 0.00146 0.00146 0.01685 D26 -2.11988 0.00001 0.00000 0.00167 0.00167 -2.11821 D27 2.15014 0.00001 0.00000 0.00167 0.00167 2.15181 D28 2.95659 0.00000 0.00000 0.00089 0.00089 2.95747 D29 0.82132 0.00000 0.00000 0.00110 0.00110 0.82242 D30 -1.19185 0.00000 0.00000 0.00110 0.00110 -1.19075 D31 0.73557 -0.00002 0.00000 0.00010 0.00009 0.73567 D32 -1.35885 0.00000 0.00000 0.00010 0.00010 -1.35874 D33 2.83308 -0.00001 0.00000 0.00013 0.00013 2.83321 D34 -1.81419 0.00000 0.00000 0.00033 0.00033 -1.81386 D35 2.37457 0.00001 0.00000 0.00034 0.00034 2.37491 D36 0.28332 0.00001 0.00000 0.00036 0.00036 0.28368 D37 -2.83077 0.00000 0.00000 0.00047 0.00047 -2.83030 D38 1.41796 0.00000 0.00000 0.00049 0.00049 1.41845 D39 -0.69714 0.00000 0.00000 0.00053 0.00053 -0.69661 D40 1.32258 0.00000 0.00000 0.00040 0.00040 1.32298 D41 -0.71188 0.00000 0.00000 0.00042 0.00042 -0.71146 D42 -2.82698 0.00000 0.00000 0.00046 0.00046 -2.82652 D43 -0.70900 0.00000 0.00000 0.00045 0.00045 -0.70855 D44 -2.74345 0.00000 0.00000 0.00047 0.00047 -2.74298 D45 1.42463 0.00000 0.00000 0.00050 0.00050 1.42514 D46 -3.05658 -0.00001 0.00000 0.00002 0.00002 -3.05657 D47 -1.02015 -0.00001 0.00000 0.00007 0.00007 -1.02009 D48 1.09465 -0.00001 0.00000 0.00005 0.00005 1.09469 D49 -0.92554 0.00000 0.00000 0.00007 0.00007 -0.92547 D50 1.11089 0.00000 0.00000 0.00012 0.00012 1.11101 D51 -3.05749 -0.00001 0.00000 0.00010 0.00010 -3.05740 D52 1.11040 0.00000 0.00000 0.00005 0.00005 1.11045 D53 -3.13635 0.00000 0.00000 0.00010 0.00010 -3.13625 D54 -1.02155 -0.00001 0.00000 0.00008 0.00008 -1.02147 D55 -0.73299 0.00000 0.00000 -0.00106 -0.00106 -0.73405 D56 1.40067 0.00000 0.00000 -0.00129 -0.00129 1.39938 D57 -2.86289 0.00000 0.00000 -0.00135 -0.00135 -2.86424 D58 -2.86747 0.00000 0.00000 -0.00102 -0.00102 -2.86849 D59 -0.73381 0.00001 0.00000 -0.00125 -0.00125 -0.73506 D60 1.28582 0.00000 0.00000 -0.00131 -0.00131 1.28451 D61 1.38056 0.00000 0.00000 -0.00106 -0.00106 1.37950 D62 -2.76897 0.00000 0.00000 -0.00129 -0.00129 -2.77026 D63 -0.74934 0.00000 0.00000 -0.00134 -0.00134 -0.75068 D64 2.54343 0.00000 0.00000 0.00025 0.00025 2.54368 D65 -1.71765 0.00000 0.00000 0.00025 0.00025 -1.71740 D66 0.40416 -0.00001 0.00000 0.00029 0.00029 0.40445 D67 -1.61296 -0.00001 0.00000 0.00025 0.00025 -1.61271 D68 0.40914 -0.00001 0.00000 0.00025 0.00025 0.40939 D69 2.53095 -0.00001 0.00000 0.00029 0.00029 2.53124 D70 0.44187 -0.00001 0.00000 0.00022 0.00022 0.44209 D71 2.46397 -0.00001 0.00000 0.00022 0.00022 2.46419 D72 -1.69741 -0.00001 0.00000 0.00026 0.00026 -1.69715 D73 1.19465 0.00001 0.00000 0.00015 0.00015 1.19480 D74 -3.06637 0.00001 0.00000 0.00015 0.00015 -3.06622 D75 -0.91990 0.00001 0.00000 0.00007 0.00007 -0.91982 D76 -0.94721 0.00000 0.00000 0.00018 0.00018 -0.94703 D77 1.07495 0.00000 0.00000 0.00018 0.00018 1.07513 D78 -3.06176 0.00000 0.00000 0.00010 0.00010 -3.06165 D79 -2.96922 0.00000 0.00000 0.00020 0.00020 -2.96902 D80 -0.94706 0.00000 0.00000 0.00020 0.00020 -0.94686 D81 1.19942 0.00001 0.00000 0.00012 0.00012 1.19954 D82 0.29882 0.00000 0.00000 -0.00026 -0.00026 0.29857 D83 2.44204 0.00001 0.00000 -0.00025 -0.00025 2.44179 D84 -1.80112 0.00000 0.00000 -0.00032 -0.00032 -1.80143 D85 -1.81977 0.00000 0.00000 -0.00033 -0.00033 -1.82010 D86 0.32345 0.00001 0.00000 -0.00033 -0.00033 0.32313 D87 2.36348 0.00000 0.00000 -0.00039 -0.00039 2.36309 D88 2.44299 0.00000 0.00000 -0.00033 -0.00033 2.44266 D89 -1.69697 0.00001 0.00000 -0.00033 -0.00033 -1.69730 D90 0.34305 0.00000 0.00000 -0.00039 -0.00039 0.34266 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003286 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-9.300442D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625416 0.328302 0.534475 2 6 0 0.719995 0.400178 0.892411 3 6 0 -1.144308 -0.876238 1.033420 4 1 0 -0.915971 -1.256409 2.024711 5 6 0 1.162204 -0.940986 1.139686 6 1 0 1.723502 -1.189932 2.028453 7 6 0 -1.378730 1.246270 -0.371510 8 1 0 -1.475676 2.242968 0.103495 9 1 0 -0.795145 1.407396 -1.301282 10 6 0 -2.769497 0.685107 -0.714370 11 1 0 -3.171487 1.193617 -1.608797 12 1 0 -3.473558 0.904913 0.111145 13 6 0 -2.709110 -0.831885 -0.948140 14 1 0 -3.694413 -1.206776 -1.277972 15 1 0 -2.000558 -1.050625 -1.770180 16 6 0 -2.265168 -1.571484 0.326061 17 1 0 -3.128466 -1.680031 1.015577 18 1 0 -1.953160 -2.605505 0.071193 19 6 0 1.796073 1.391511 0.655949 20 1 0 2.241884 1.772242 1.592460 21 1 0 1.415822 2.271134 0.106862 22 6 0 2.876130 0.634186 -0.181868 23 1 0 3.347567 1.339088 -0.887854 24 1 0 3.672578 0.291623 0.504555 25 6 0 2.344057 -0.588637 -0.972593 26 1 0 1.681257 -0.221491 -1.778303 27 1 0 3.193975 -1.093131 -1.462558 28 6 0 1.543448 -1.637161 -0.129175 29 1 0 0.678273 -1.992681 -0.715834 30 1 0 2.164484 -2.525059 0.080191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394064 0.000000 3 C 1.403250 2.263791 0.000000 4 H 2.194661 2.588971 1.085968 0.000000 5 C 2.274413 1.433671 2.309866 2.280695 0.000000 6 H 3.170870 2.196831 3.051693 2.640312 1.080248 7 C 1.493639 2.591914 2.556134 3.495630 3.677519 8 H 2.138839 2.973086 3.271699 4.031127 4.262589 9 H 2.136178 2.849988 3.284468 4.262943 3.912089 10 C 2.506793 3.852206 2.851983 3.835050 4.641118 11 H 3.438730 4.693530 3.921105 4.928728 5.558018 12 H 2.936597 4.295465 3.073840 3.856721 5.094656 13 C 2.808195 4.082202 2.525302 3.497630 4.399772 14 H 3.880743 5.174926 3.457574 4.316239 5.431615 15 H 3.017265 4.073774 2.936622 3.952199 4.299117 16 C 2.518216 3.622072 1.496680 2.192035 3.578602 17 H 3.245015 4.376425 2.140861 2.468389 4.355621 18 H 3.253422 4.105398 2.137869 2.590763 3.690230 19 C 2.647410 1.482093 3.732428 4.029910 2.465023 20 H 3.380193 2.165358 4.335121 4.396774 2.955050 21 H 2.850281 2.145167 4.161578 4.643163 3.383602 22 C 3.587135 2.420279 4.463432 4.777381 2.676792 23 H 4.339274 3.309838 5.364318 5.779048 3.753061 24 H 4.298255 2.979927 4.984575 5.075634 2.867873 25 C 3.453954 2.663376 4.034289 4.478564 2.445946 26 H 3.312393 2.905720 4.039591 4.720123 3.049877 27 H 4.538320 3.727791 5.009755 5.392528 3.304983 28 C 3.001241 2.423317 3.025668 3.291343 1.496669 29 H 2.941060 2.883395 2.761908 3.254888 2.187054 30 H 4.016414 3.362032 3.817769 3.857439 2.153226 6 7 8 9 10 6 H 0.000000 7 C 4.617223 0.000000 8 H 5.071983 1.108348 0.000000 9 H 4.916994 1.109508 1.770509 0.000000 10 C 5.588013 1.538405 2.183989 2.182712 0.000000 11 H 6.547657 2.178905 2.628470 2.405673 1.104616 12 H 5.922320 2.176645 2.404575 3.069419 1.107019 13 C 5.351294 2.533997 3.475919 2.966875 1.536085 14 H 6.347167 3.493064 4.328045 3.903868 2.179985 15 H 5.321433 2.760195 3.825430 2.777544 2.172272 16 C 4.353528 3.035147 3.901651 3.699046 2.535557 17 H 4.980733 3.680873 4.353565 4.510479 2.952194 18 H 4.399154 3.919455 4.872035 4.396369 3.480178 19 C 2.924532 3.340081 3.425570 3.247371 4.818840 20 H 3.038633 4.152430 4.032227 4.210749 5.622924 21 H 3.970663 3.014748 2.891637 2.759944 4.550473 22 C 3.088929 4.302841 4.648422 3.915253 5.670913 23 H 4.187885 4.755324 5.006340 4.163851 6.154369 24 H 2.883778 5.214840 5.520246 4.946368 6.568177 25 C 3.122967 4.193724 4.875071 3.734538 5.276129 26 H 3.928238 3.673813 4.425036 3.002231 4.665092 27 H 3.789303 5.250981 5.948758 4.710809 6.267768 28 C 2.210836 4.112423 4.921854 4.013998 4.933242 29 H 3.044342 3.852353 4.821983 3.751564 4.365509 30 H 2.402656 5.194354 5.998782 5.111954 5.939753 11 12 13 14 15 11 H 0.000000 12 H 1.769971 0.000000 13 C 2.180119 2.173231 0.000000 14 H 2.478867 2.537253 1.104606 0.000000 15 H 2.536482 3.087595 1.107088 1.770818 0.000000 16 C 3.494406 2.763863 1.538727 2.179145 2.176130 17 H 3.891920 2.760257 2.179769 2.409280 3.070630 18 H 4.328974 3.825733 2.180878 2.609339 2.410509 19 C 5.463048 5.320019 5.273829 6.374683 5.124895 20 H 6.315650 5.967649 6.143979 7.235575 6.105264 21 H 5.014771 5.076673 5.268474 6.334676 5.121428 22 C 6.238811 6.362208 5.825070 6.911050 5.398464 23 H 6.560410 6.907550 6.434290 7.498206 5.923822 24 H 7.219493 7.183186 6.640673 7.726264 6.257838 25 C 5.831158 6.103263 5.059077 6.077703 4.441313 26 H 5.057706 5.604544 4.509665 5.488073 3.774029 27 H 6.765331 7.136155 5.931213 6.891797 5.203807 28 C 5.695015 5.629409 4.404932 5.379605 3.949292 29 H 5.076468 5.130072 3.588283 4.478172 3.029068 30 H 6.719659 6.599483 5.260820 6.157041 4.790137 16 17 18 19 20 16 C 0.000000 17 H 1.110179 0.000000 18 H 1.109732 1.769097 0.000000 19 C 5.038041 5.815049 5.511337 0.000000 20 H 5.753069 6.410277 6.251186 1.104879 0.000000 21 H 5.325735 6.089993 5.927303 1.104456 1.771517 22 C 5.617466 6.545582 5.820797 1.562690 2.201291 23 H 6.437998 7.394398 6.676623 2.189340 2.749930 24 H 6.225742 7.099491 6.342719 2.180354 2.328660 25 C 4.888502 5.923889 4.860383 2.621721 3.487648 26 H 4.671734 5.750351 4.723679 2.922420 3.956174 27 H 5.764566 6.816073 5.579665 3.551851 4.295344 28 C 3.836289 4.810309 3.633746 3.138964 3.882766 29 H 3.150682 4.193661 2.814143 3.818904 4.684843 30 H 4.537794 5.440987 4.118440 3.975770 4.556286 21 22 23 24 25 21 H 0.000000 22 C 2.212570 0.000000 23 H 2.364278 1.103429 0.000000 24 H 3.028131 1.105828 1.772461 0.000000 25 C 3.194548 1.550369 2.174933 2.172969 0.000000 26 H 3.136476 2.169909 2.450488 3.072472 1.106014 27 H 4.116211 2.173664 2.503910 2.452782 1.103150 28 C 3.917496 2.633977 3.562092 2.941941 1.565800 29 H 4.404649 3.466429 4.272635 3.958947 2.193651 30 H 4.854346 3.248990 4.155529 3.223062 2.211409 26 27 28 29 30 26 H 0.000000 27 H 1.774194 0.000000 28 C 2.177782 2.190460 0.000000 29 H 2.296069 2.774084 1.104125 0.000000 30 H 2.998988 2.343147 1.103577 1.768023 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 -0.510167 0.465103 0.583734 2 6 0 0.860025 0.398353 0.831798 3 6 0 -1.085203 -0.748736 0.989984 4 1 0 -0.813399 -1.256482 1.910660 5 6 0 1.209876 -0.990664 0.892196 6 1 0 1.815368 -1.380430 1.697429 7 6 0 -1.253683 1.533429 -0.148947 8 1 0 -1.233168 2.472820 0.438896 9 1 0 -0.731624 1.758797 -1.101664 10 6 0 -2.707376 1.116959 -0.431828 11 1 0 -3.133983 1.753096 -1.227763 12 1 0 -3.326306 1.289684 0.469606 13 6 0 -2.787902 -0.363178 -0.834656 14 1 0 -3.822583 -0.625709 -1.118673 15 1 0 -2.164157 -0.535572 -1.732913 16 6 0 -2.309318 -1.275217 0.308507 17 1 0 -3.123434 -1.400620 1.052809 18 1 0 -2.102328 -2.292492 -0.083682 19 6 0 1.991573 1.330616 0.614808 20 1 0 2.536869 1.567422 1.546115 21 1 0 1.642935 2.292879 0.199688 22 6 0 2.939752 0.599825 -0.389633 23 1 0 3.411417 1.346049 -1.051629 24 1 0 3.755925 0.123864 0.184977 25 6 0 2.251739 -0.481912 -1.261485 26 1 0 1.561273 0.022622 -1.962890 27 1 0 3.018197 -0.985976 -1.874185 28 6 0 1.435635 -1.560847 -0.473066 29 1 0 0.502308 -1.783081 -1.019512 30 1 0 1.996976 -2.509263 -0.415746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7326106 0.6669839 0.5965895 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 416.5871152154 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000055 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903661976626E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0021 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 0.000060774 0.000066074 -0.000012743 2 6 -0.000023941 0.000052853 -0.000061079 3 6 -0.000003203 -0.000096349 0.000032779 4 1 0.000019282 0.000004156 -0.000008228 5 6 -0.000040505 -0.000054335 -0.000030048 6 1 -0.000026782 0.000014624 0.000010828 7 6 0.000003104 -0.000000148 -0.000000645 8 1 0.000002709 0.000002212 -0.000005607 9 1 -0.000000175 -0.000010313 -0.000000279 10 6 0.000002461 0.000009798 0.000003270 11 1 0.000002108 0.000001977 0.000000660 12 1 0.000000130 -0.000002444 0.000000338 13 6 -0.000009692 -0.000006851 -0.000006022 14 1 -0.000001556 0.000002205 0.000003400 15 1 -0.000002693 -0.000003084 -0.000002653 16 6 0.000005089 0.000028466 0.000032352 17 1 0.000000542 -0.000008147 -0.000001092 18 1 -0.000002694 -0.000008986 -0.000007866 19 6 -0.000008034 0.000010876 0.000028081 20 1 0.000001862 -0.000016316 0.000004622 21 1 0.000005931 0.000007742 0.000010064 22 6 -0.000005522 -0.000000441 -0.000002813 23 1 -0.000009124 -0.000001101 -0.000006600 24 1 0.000004566 0.000008798 -0.000001682 25 6 0.000017725 -0.000013989 0.000009043 26 1 -0.000001554 0.000003673 0.000001310 27 1 -0.000003532 -0.000001127 -0.000004567 28 6 0.000014377 0.000018180 0.000027374 29 1 0.000002222 -0.000005549 -0.000015120 30 1 -0.000003877 -0.000002457 0.000002924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096349 RMS 0.000020882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096355 RMS 0.000017328 Search for a saddle point. Step number 56 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01556 0.00124 0.00148 0.00317 0.00391 Eigenvalues --- 0.01100 0.01342 0.01687 0.02092 0.02332 Eigenvalues --- 0.02731 0.03025 0.03063 0.03076 0.03160 Eigenvalues --- 0.03169 0.03258 0.03366 0.03401 0.03501 Eigenvalues --- 0.03692 0.04208 0.04302 0.04428 0.04615 Eigenvalues --- 0.05536 0.06053 0.06598 0.06710 0.06850 Eigenvalues --- 0.06870 0.07110 0.07298 0.07360 0.07473 Eigenvalues --- 0.07619 0.07826 0.08027 0.08893 0.09317 Eigenvalues --- 0.09638 0.09642 0.10035 0.11311 0.12953 Eigenvalues --- 0.14114 0.15125 0.15975 0.16476 0.17031 Eigenvalues --- 0.17743 0.23317 0.24233 0.24643 0.24718 Eigenvalues --- 0.25047 0.25116 0.25383 0.25405 0.25417 Eigenvalues --- 0.25447 0.25450 0.25478 0.25553 0.26352 Eigenvalues --- 0.26400 0.27226 0.27462 0.27560 0.30154 Eigenvalues --- 0.31702 0.31973 0.33545 0.34748 0.34790 Eigenvalues --- 0.35308 0.35595 0.41510 0.41979 0.42687 Eigenvalues --- 0.49410 0.51533 0.68179 1.41861 Eigenvectors required to have negative eigenvalues: D5 D16 D7 D18 D11 1 0.35088 0.27876 0.27119 0.22552 -0.19648 D1 D9 D28 D10 D19 1 -0.19611 -0.18161 -0.18004 -0.17925 -0.17747 RFO step: Lambda0=4.828137874D-08 Lambda=-1.79148138D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057958 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63440 -0.00008 0.00000 -0.00001 -0.00001 2.63439 R2 2.65176 0.00007 0.00000 0.00009 0.00009 2.65185 R3 2.82257 -0.00001 0.00000 -0.00001 -0.00001 2.82256 R4 2.70925 0.00001 0.00000 -0.00003 -0.00003 2.70921 R5 2.80075 -0.00001 0.00000 -0.00005 -0.00005 2.80070 R6 2.05218 0.00000 0.00000 -0.00001 -0.00001 2.05218 R7 2.82832 -0.00001 0.00000 -0.00004 -0.00004 2.82827 R8 2.04137 -0.00001 0.00000 0.00000 0.00000 2.04137 R9 2.82829 -0.00001 0.00000 -0.00007 -0.00007 2.82822 R10 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 R11 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 R12 2.90717 0.00001 0.00000 0.00002 0.00002 2.90718 R13 2.08742 0.00000 0.00000 -0.00001 -0.00001 2.08741 R14 2.09196 0.00000 0.00000 -0.00001 -0.00001 2.09196 R15 2.90278 0.00001 0.00000 0.00003 0.00003 2.90281 R16 2.08740 0.00000 0.00000 -0.00003 -0.00003 2.08738 R17 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 R18 2.90777 0.00002 0.00000 0.00001 0.00001 2.90778 R19 2.09793 0.00000 0.00000 0.00002 0.00002 2.09795 R20 2.09709 0.00001 0.00000 0.00001 0.00001 2.09710 R21 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 R22 2.08712 0.00000 0.00000 -0.00002 -0.00002 2.08711 R23 2.95306 0.00000 0.00000 0.00005 0.00005 2.95311 R24 2.08518 0.00000 0.00000 -0.00001 -0.00001 2.08517 R25 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 R26 2.92977 0.00000 0.00000 0.00004 0.00004 2.92981 R27 2.09006 0.00000 0.00000 0.00001 0.00001 2.09008 R28 2.08465 0.00000 0.00000 -0.00001 -0.00001 2.08464 R29 2.95893 0.00001 0.00000 0.00005 0.00005 2.95898 R30 2.08649 0.00001 0.00000 0.00005 0.00005 2.08654 R31 2.08546 0.00000 0.00000 -0.00002 -0.00002 2.08544 A1 1.88582 -0.00008 0.00000 -0.00001 -0.00001 1.88581 A2 2.22786 0.00007 0.00000 -0.00004 -0.00004 2.22782 A3 2.16124 0.00002 0.00000 0.00004 0.00004 2.16128 A4 1.86893 -0.00010 0.00000 0.00010 0.00010 1.86903 A5 2.33815 0.00009 0.00000 0.00017 0.00017 2.33832 A6 2.01450 0.00002 0.00000 -0.00010 -0.00010 2.01440 A7 2.14995 -0.00001 0.00000 -0.00002 -0.00002 2.14993 A8 2.10322 -0.00001 0.00000 0.00003 0.00003 2.10325 A9 2.01115 0.00002 0.00000 0.00002 0.00002 2.01117 A10 2.11502 -0.00002 0.00000 -0.00004 -0.00004 2.11498 A11 1.94710 0.00001 0.00000 -0.00010 -0.00011 1.94699 A12 2.04650 0.00001 0.00000 0.00013 0.00013 2.04663 A13 1.91435 0.00001 0.00000 0.00008 0.00008 1.91443 A14 1.90951 0.00000 0.00000 -0.00009 -0.00009 1.90942 A15 1.94652 -0.00001 0.00000 -0.00003 -0.00003 1.94649 A16 1.84893 0.00000 0.00000 0.00002 0.00002 1.84895 A17 1.92246 0.00000 0.00000 0.00006 0.00006 1.92253 A18 1.91954 0.00001 0.00000 -0.00005 -0.00005 1.91949 A19 1.91934 0.00000 0.00000 0.00003 0.00003 1.91937 A20 1.91382 0.00000 0.00000 0.00001 0.00001 1.91384 A21 1.93758 0.00001 0.00000 -0.00012 -0.00012 1.93746 A22 1.85559 0.00000 0.00000 0.00001 0.00001 1.85560 A23 1.92379 0.00000 0.00000 0.00004 0.00004 1.92383 A24 1.91195 -0.00001 0.00000 0.00003 0.00003 1.91198 A25 1.92362 0.00000 0.00000 0.00011 0.00011 1.92372 A26 1.91058 -0.00001 0.00000 -0.00004 -0.00004 1.91054 A27 1.93907 0.00001 0.00000 -0.00013 -0.00013 1.93894 A28 1.85680 0.00000 0.00000 0.00002 0.00002 1.85681 A29 1.91929 0.00000 0.00000 0.00007 0.00007 1.91936 A30 1.91267 0.00000 0.00000 -0.00001 -0.00001 1.91266 A31 1.96509 0.00000 0.00000 -0.00009 -0.00009 1.96501 A32 1.91160 0.00000 0.00000 -0.00008 -0.00008 1.91152 A33 1.90797 0.00001 0.00000 0.00010 0.00010 1.90807 A34 1.91448 0.00001 0.00000 -0.00002 -0.00002 1.91446 A35 1.91643 -0.00001 0.00000 0.00007 0.00007 1.91651 A36 1.84437 0.00000 0.00000 0.00001 0.00001 1.84438 A37 1.96949 0.00000 0.00000 -0.00003 -0.00003 1.96946 A38 1.94127 0.00000 0.00000 0.00005 0.00005 1.94133 A39 1.83713 -0.00001 0.00000 -0.00007 -0.00007 1.83706 A40 1.86071 0.00000 0.00000 0.00003 0.00003 1.86074 A41 1.92044 0.00000 0.00000 -0.00003 -0.00003 1.92041 A42 1.93626 0.00001 0.00000 0.00004 0.00004 1.93631 A43 1.90575 0.00000 0.00000 -0.00001 -0.00001 1.90574 A44 1.89138 -0.00001 0.00000 -0.00008 -0.00008 1.89130 A45 2.00258 0.00001 0.00000 0.00013 0.00013 2.00271 A46 1.86224 0.00000 0.00000 0.00001 0.00001 1.86225 A47 1.90093 0.00000 0.00000 -0.00004 -0.00004 1.90090 A48 1.89593 0.00000 0.00000 -0.00003 -0.00003 1.89589 A49 1.89166 0.00000 0.00000 -0.00006 -0.00006 1.89160 A50 1.89950 0.00000 0.00000 0.00000 0.00000 1.89950 A51 2.01409 0.00001 0.00000 0.00012 0.00012 2.01421 A52 1.86498 0.00000 0.00000 -0.00001 -0.00001 1.86497 A53 1.88417 0.00000 0.00000 -0.00008 -0.00008 1.88409 A54 1.90386 0.00000 0.00000 0.00002 0.00002 1.90388 A55 1.84983 0.00000 0.00000 -0.00010 -0.00010 1.84973 A56 1.98300 0.00001 0.00000 -0.00003 -0.00003 1.98297 A57 1.93558 0.00000 0.00000 0.00009 0.00009 1.93568 A58 1.90718 -0.00001 0.00000 -0.00006 -0.00006 1.90712 A59 1.93181 0.00001 0.00000 0.00009 0.00009 1.93190 A60 1.85740 0.00000 0.00000 0.00001 0.00001 1.85741 D1 0.38802 0.00000 0.00000 0.00024 0.00024 0.38826 D2 3.12781 0.00003 0.00000 0.00074 0.00074 3.12856 D3 -2.61863 -0.00001 0.00000 0.00031 0.00031 -2.61832 D4 0.12116 0.00002 0.00000 0.00081 0.00081 0.12197 D5 0.73777 -0.00002 0.00000 -0.00074 -0.00074 0.73703 D6 -2.62130 -0.00003 0.00000 -0.00058 -0.00058 -2.62188 D7 -2.53241 -0.00001 0.00000 -0.00081 -0.00081 -2.53322 D8 0.39171 -0.00002 0.00000 -0.00065 -0.00065 0.39106 D9 -1.18907 0.00001 0.00000 0.00040 0.00040 -1.18866 D10 0.83198 0.00001 0.00000 0.00043 0.00043 0.83241 D11 2.95953 0.00002 0.00000 0.00029 0.00029 2.95982 D12 2.10713 0.00000 0.00000 0.00048 0.00048 2.10761 D13 -2.15501 0.00001 0.00000 0.00050 0.00050 -2.15451 D14 -0.02746 0.00001 0.00000 0.00037 0.00037 -0.02709 D15 -2.30637 0.00005 0.00000 -0.00002 -0.00002 -2.30640 D16 1.45381 0.00005 0.00000 -0.00005 -0.00005 1.45377 D17 1.15215 0.00000 0.00000 -0.00048 -0.00048 1.15168 D18 -1.37085 0.00001 0.00000 -0.00050 -0.00050 -1.37135 D19 2.13608 0.00000 0.00000 -0.00018 -0.00018 2.13590 D20 0.04584 0.00000 0.00000 -0.00023 -0.00023 0.04561 D21 -2.05245 -0.00001 0.00000 -0.00028 -0.00028 -2.05273 D22 -1.43225 0.00001 0.00000 0.00039 0.00039 -1.43186 D23 2.76070 0.00000 0.00000 0.00034 0.00034 2.76103 D24 0.66240 0.00000 0.00000 0.00029 0.00029 0.66270 D25 0.01685 0.00001 0.00000 0.00076 0.00076 0.01760 D26 -2.11821 0.00001 0.00000 0.00089 0.00089 -2.11732 D27 2.15181 0.00000 0.00000 0.00086 0.00086 2.15267 D28 2.95747 0.00000 0.00000 0.00090 0.00090 2.95837 D29 0.82242 0.00000 0.00000 0.00103 0.00103 0.82345 D30 -1.19075 -0.00001 0.00000 0.00100 0.00100 -1.18975 D31 0.73567 -0.00001 0.00000 0.00057 0.00057 0.73624 D32 -1.35874 -0.00001 0.00000 0.00073 0.00073 -1.35802 D33 2.83321 -0.00001 0.00000 0.00067 0.00067 2.83388 D34 -1.81386 0.00000 0.00000 0.00061 0.00061 -1.81325 D35 2.37491 0.00001 0.00000 0.00077 0.00077 2.37568 D36 0.28368 0.00001 0.00000 0.00071 0.00071 0.28439 D37 -2.83030 0.00000 0.00000 -0.00022 -0.00022 -2.83052 D38 1.41845 0.00000 0.00000 -0.00026 -0.00026 1.41819 D39 -0.69661 0.00000 0.00000 -0.00023 -0.00023 -0.69684 D40 1.32298 0.00000 0.00000 -0.00034 -0.00034 1.32263 D41 -0.71146 0.00000 0.00000 -0.00039 -0.00039 -0.71184 D42 -2.82652 0.00000 0.00000 -0.00035 -0.00035 -2.82687 D43 -0.70855 0.00000 0.00000 -0.00038 -0.00038 -0.70893 D44 -2.74298 0.00000 0.00000 -0.00042 -0.00042 -2.74341 D45 1.42514 0.00000 0.00000 -0.00039 -0.00039 1.42475 D46 -3.05657 0.00000 0.00000 0.00047 0.00047 -3.05609 D47 -1.02009 0.00000 0.00000 0.00053 0.00053 -1.01955 D48 1.09469 0.00000 0.00000 0.00040 0.00040 1.09510 D49 -0.92547 0.00000 0.00000 0.00046 0.00046 -0.92501 D50 1.11101 0.00000 0.00000 0.00052 0.00052 1.11153 D51 -3.05740 0.00000 0.00000 0.00039 0.00039 -3.05700 D52 1.11045 0.00000 0.00000 0.00052 0.00052 1.11097 D53 -3.13625 0.00000 0.00000 0.00058 0.00058 -3.13567 D54 -1.02147 0.00000 0.00000 0.00045 0.00045 -1.02102 D55 -0.73405 0.00001 0.00000 -0.00064 -0.00064 -0.73469 D56 1.39938 0.00001 0.00000 -0.00081 -0.00081 1.39857 D57 -2.86424 0.00000 0.00000 -0.00076 -0.00076 -2.86499 D58 -2.86849 0.00000 0.00000 -0.00073 -0.00073 -2.86922 D59 -0.73506 0.00000 0.00000 -0.00090 -0.00090 -0.73596 D60 1.28451 0.00000 0.00000 -0.00085 -0.00085 1.28366 D61 1.37950 0.00001 0.00000 -0.00079 -0.00079 1.37871 D62 -2.77026 0.00001 0.00000 -0.00095 -0.00095 -2.77121 D63 -0.75068 0.00000 0.00000 -0.00090 -0.00090 -0.75159 D64 2.54368 0.00000 0.00000 -0.00034 -0.00034 2.54334 D65 -1.71740 0.00000 0.00000 -0.00037 -0.00037 -1.71777 D66 0.40445 -0.00001 0.00000 -0.00038 -0.00038 0.40407 D67 -1.61271 -0.00001 0.00000 -0.00043 -0.00043 -1.61314 D68 0.40939 -0.00001 0.00000 -0.00046 -0.00046 0.40893 D69 2.53124 -0.00001 0.00000 -0.00047 -0.00047 2.53077 D70 0.44209 -0.00001 0.00000 -0.00039 -0.00039 0.44170 D71 2.46419 -0.00001 0.00000 -0.00042 -0.00042 2.46377 D72 -1.69715 -0.00001 0.00000 -0.00043 -0.00043 -1.69757 D73 1.19480 0.00000 0.00000 0.00053 0.00053 1.19533 D74 -3.06622 0.00000 0.00000 0.00048 0.00048 -3.06574 D75 -0.91982 0.00001 0.00000 0.00059 0.00059 -0.91923 D76 -0.94703 0.00000 0.00000 0.00047 0.00047 -0.94656 D77 1.07513 0.00000 0.00000 0.00042 0.00042 1.07555 D78 -3.06165 0.00001 0.00000 0.00054 0.00054 -3.06112 D79 -2.96902 0.00000 0.00000 0.00049 0.00049 -2.96853 D80 -0.94686 0.00000 0.00000 0.00045 0.00045 -0.94641 D81 1.19954 0.00001 0.00000 0.00056 0.00056 1.20010 D82 0.29857 0.00000 0.00000 -0.00065 -0.00065 0.29792 D83 2.44179 0.00000 0.00000 -0.00078 -0.00078 2.44102 D84 -1.80143 0.00000 0.00000 -0.00075 -0.00075 -1.80218 D85 -1.82010 0.00000 0.00000 -0.00059 -0.00059 -1.82069 D86 0.32313 0.00001 0.00000 -0.00073 -0.00073 0.32240 D87 2.36309 0.00000 0.00000 -0.00070 -0.00070 2.36239 D88 2.44266 0.00000 0.00000 -0.00055 -0.00055 2.44211 D89 -1.69730 0.00001 0.00000 -0.00068 -0.00068 -1.69798 D90 0.34266 0.00000 0.00000 -0.00065 -0.00065 0.34201 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002563 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-6.543426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625444 0.328115 0.534205 2 6 0 0.719968 0.399995 0.892116 3 6 0 -1.144380 -0.876378 1.033353 4 1 0 -0.915498 -1.256722 2.024449 5 6 0 1.162344 -0.941114 1.139290 6 1 0 1.723716 -1.190001 2.028025 7 6 0 -1.378662 1.245964 -0.371971 8 1 0 -1.475212 2.242904 0.102583 9 1 0 -0.795177 1.406449 -1.301923 10 6 0 -2.769631 0.685006 -0.714394 11 1 0 -3.171778 1.193432 -1.608789 12 1 0 -3.473440 0.905027 0.111274 13 6 0 -2.709403 -0.832047 -0.947922 14 1 0 -3.694625 -1.206955 -1.277928 15 1 0 -2.000634 -1.050969 -1.769733 16 6 0 -2.265750 -1.571336 0.326567 17 1 0 -3.129000 -1.678865 1.016316 18 1 0 -1.954517 -2.605728 0.072229 19 6 0 1.796018 1.391472 0.656299 20 1 0 2.241653 1.771754 1.593077 21 1 0 1.415879 2.271336 0.107537 22 6 0 2.876260 0.634458 -0.181610 23 1 0 3.347584 1.339555 -0.887472 24 1 0 3.672724 0.292003 0.504850 25 6 0 2.344634 -0.588434 -0.972573 26 1 0 1.682232 -0.221285 -1.778617 27 1 0 3.194812 -1.092876 -1.462125 28 6 0 1.543525 -1.637038 -0.129682 29 1 0 0.678265 -1.991934 -0.716644 30 1 0 2.164125 -2.525289 0.079426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394059 0.000000 3 C 1.403298 2.263817 0.000000 4 H 2.194690 2.588752 1.085965 0.000000 5 C 2.274479 1.433654 2.310063 2.280469 0.000000 6 H 3.170919 2.196790 3.051837 2.640059 1.080246 7 C 1.493633 2.591877 2.556200 3.495824 3.677490 8 H 2.138883 2.972959 3.271956 4.031653 4.262561 9 H 2.136113 2.849986 3.284320 4.262828 3.911836 10 C 2.506772 3.852195 2.852014 3.835281 4.641211 11 H 3.438752 4.693586 3.921144 4.928942 5.558133 12 H 2.936456 4.295281 3.073784 3.857002 5.094658 13 C 2.808123 4.082186 2.525215 3.497632 4.399860 14 H 3.880739 5.174940 3.457608 4.316448 5.431737 15 H 3.016811 4.073378 2.936145 3.951667 4.298711 16 C 2.518259 3.622223 1.496657 2.192023 3.579040 17 H 3.244717 4.376258 2.140793 2.468629 4.356034 18 H 3.253811 4.106026 2.137927 2.590471 3.691122 19 C 2.647473 1.482066 3.732459 4.029526 2.464909 20 H 3.380170 2.165316 4.334871 4.396060 2.954738 21 H 2.850466 2.145175 4.161750 4.642958 3.383582 22 C 3.587223 2.420218 4.463665 4.777100 2.676698 23 H 4.339255 3.309694 5.364483 5.778737 3.752931 24 H 4.298420 2.980001 4.984870 5.075383 2.867944 25 C 3.454244 2.663380 4.034832 4.478527 2.445845 26 H 3.313058 2.905986 4.040552 4.720555 3.050020 27 H 4.538602 3.727730 5.010277 5.392374 3.304743 28 C 3.001166 2.423183 3.025903 3.291157 1.496629 29 H 2.940563 2.882910 2.762063 3.254874 2.187018 30 H 4.016271 3.362044 3.817734 3.857001 2.153251 6 7 8 9 10 6 H 0.000000 7 C 4.617213 0.000000 8 H 5.072011 1.108337 0.000000 9 H 4.916800 1.109513 1.770520 0.000000 10 C 5.588084 1.538416 2.184037 2.182691 0.000000 11 H 6.547750 2.178932 2.628407 2.405780 1.104609 12 H 5.922289 2.176662 2.404767 3.069469 1.107015 13 C 5.351348 2.533914 3.475933 2.966554 1.536103 14 H 6.347285 3.493030 4.328179 3.903493 2.180069 15 H 5.321004 2.759799 3.825079 2.776847 2.172259 16 C 4.353873 3.035137 3.901736 3.698887 2.535464 17 H 4.981104 3.680442 4.353182 4.510003 2.951676 18 H 4.399865 3.919752 4.872359 4.396581 3.480247 19 C 2.924185 3.340225 3.425271 3.247945 4.819029 20 H 3.037997 4.152655 4.032200 4.211509 5.623025 21 H 3.970377 3.015091 2.891235 2.761046 4.550880 22 C 3.088607 4.302852 4.647921 3.915421 5.671199 23 H 4.187568 4.755197 5.005558 4.163978 6.154569 24 H 2.883580 5.214917 5.519880 4.946570 6.568482 25 C 3.122660 4.193884 4.874797 3.734493 5.276743 26 H 3.928187 3.674308 4.424996 3.002384 4.666157 27 H 3.788760 5.251216 5.948517 4.710871 6.268537 28 C 2.210884 4.112126 4.921449 4.013289 4.933264 29 H 3.044547 3.851459 4.821042 3.750013 4.365090 30 H 2.402913 5.193982 5.998414 5.111179 5.939537 11 12 13 14 15 11 H 0.000000 12 H 1.769970 0.000000 13 C 2.180161 2.173263 0.000000 14 H 2.478850 2.537572 1.104592 0.000000 15 H 2.536694 3.087598 1.107092 1.770822 0.000000 16 C 3.494343 2.763555 1.538733 2.179188 2.176130 17 H 3.891413 2.759391 2.179769 2.409603 3.070754 18 H 4.329106 3.825448 2.180941 2.609112 2.410856 19 C 5.463409 5.319855 5.274123 6.374968 5.125009 20 H 6.315982 5.967348 6.144054 7.235660 6.105183 21 H 5.015401 5.076638 5.269053 6.335240 5.121954 22 C 6.239235 6.362207 5.825590 6.911530 5.398787 23 H 6.560772 6.907436 6.434796 7.498659 5.924224 24 H 7.219921 7.183200 6.641203 7.726772 6.258139 25 C 5.831862 6.103698 5.059964 6.078524 4.441932 26 H 5.058822 5.605463 4.511046 5.489337 3.775176 27 H 6.766253 7.136721 5.932301 6.892843 5.204714 28 C 5.695033 5.629395 4.405102 5.379745 3.948963 29 H 5.075955 5.129765 3.588192 4.478103 3.028352 30 H 6.719436 6.599259 5.260588 6.156734 4.789387 16 17 18 19 20 16 C 0.000000 17 H 1.110188 0.000000 18 H 1.109739 1.769121 0.000000 19 C 5.038343 5.814842 5.512282 0.000000 20 H 5.752997 6.409628 6.251653 1.104879 0.000000 21 H 5.326208 6.089819 5.928454 1.104448 1.771529 22 C 5.618188 6.545964 5.822340 1.562717 2.201291 23 H 6.438687 7.394688 6.678215 2.189357 2.750092 24 H 6.226499 7.099956 6.344277 2.180320 2.328490 25 C 4.889734 5.924980 4.862487 2.621875 3.487642 26 H 4.673435 5.751882 4.726218 2.922798 3.956447 27 H 5.765941 6.817379 5.581985 3.551947 4.295215 28 C 3.837063 4.811190 3.635302 3.139010 3.882671 29 H 3.151574 4.194810 2.816133 3.818609 4.684478 30 H 4.538160 5.441633 4.119434 3.976091 4.556503 21 22 23 24 25 21 H 0.000000 22 C 2.212621 0.000000 23 H 2.364264 1.103427 0.000000 24 H 3.028030 1.105829 1.772468 0.000000 25 C 3.194919 1.550391 2.174924 2.172964 0.000000 26 H 3.137145 2.169892 2.450257 3.072417 1.106021 27 H 4.116596 2.173678 2.504054 2.452607 1.103144 28 C 3.917646 2.634117 3.562160 2.942332 1.565826 29 H 4.404409 3.466320 4.272384 3.959192 2.193649 30 H 4.854716 3.249503 4.156018 3.223971 2.211491 26 27 28 29 30 26 H 0.000000 27 H 1.774186 0.000000 28 C 2.177747 2.190495 0.000000 29 H 2.295852 2.774357 1.104151 0.000000 30 H 2.998829 2.343182 1.103567 1.768042 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 -0.510209 0.464965 0.583499 2 6 0 0.859966 0.398112 0.831594 3 6 0 -1.085370 -0.748839 0.989844 4 1 0 -0.813128 -1.256858 1.910236 5 6 0 1.209884 -0.990879 0.891799 6 1 0 1.815390 -1.380688 1.696997 7 6 0 -1.253549 1.533292 -0.149347 8 1 0 -1.232618 2.472901 0.438111 9 1 0 -0.731597 1.758088 -1.102265 10 6 0 -2.707408 1.117108 -0.431851 11 1 0 -3.134098 1.753256 -1.227723 12 1 0 -3.326088 1.289986 0.469721 13 6 0 -2.788160 -0.363071 -0.834546 14 1 0 -3.822782 -0.625515 -1.118809 15 1 0 -2.164168 -0.535664 -1.732599 16 6 0 -2.309929 -1.274932 0.308915 17 1 0 -3.123939 -1.399357 1.053511 18 1 0 -2.103749 -2.292566 -0.082789 19 6 0 1.991619 1.330384 0.615381 20 1 0 2.536699 1.566621 1.546960 21 1 0 1.643221 2.292894 0.200654 22 6 0 2.939997 0.599909 -0.389145 23 1 0 3.411655 1.346337 -1.050911 24 1 0 3.756140 0.123952 0.185514 25 6 0 2.252370 -0.481791 -1.261388 26 1 0 1.562340 0.022853 -1.963152 27 1 0 3.019117 -0.985876 -1.873699 28 6 0 1.435615 -1.560711 -0.473572 29 1 0 0.502241 -1.782183 -1.020301 30 1 0 1.996408 -2.509458 -0.416555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7328217 0.6668821 0.5965209 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 416.5819888098 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000021 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903661020793E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0021 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 -0.000011824 -0.000028210 0.000014356 2 6 0.000017562 0.000027533 -0.000010907 3 6 -0.000000197 -0.000002387 -0.000009705 4 1 0.000016228 0.000002729 -0.000007703 5 6 -0.000014072 -0.000014732 -0.000021171 6 1 -0.000017776 0.000009771 0.000005443 7 6 -0.000003058 -0.000005920 -0.000006026 8 1 0.000000392 0.000000828 -0.000003285 9 1 -0.000000330 -0.000003894 -0.000001064 10 6 0.000006679 0.000004660 0.000001716 11 1 0.000003038 0.000001506 -0.000000384 12 1 -0.000001022 -0.000001858 -0.000001027 13 6 -0.000004160 -0.000003026 -0.000000949 14 1 -0.000004261 0.000005635 0.000006964 15 1 -0.000007038 -0.000007719 -0.000004472 16 6 -0.000005345 0.000024633 0.000023424 17 1 -0.000000742 -0.000013360 -0.000003666 18 1 -0.000003661 0.000001392 -0.000008854 19 6 -0.000000571 0.000006358 0.000007244 20 1 0.000002147 -0.000012894 0.000004462 21 1 0.000006998 0.000007868 0.000007953 22 6 -0.000000849 -0.000004863 0.000001896 23 1 -0.000009418 -0.000000656 -0.000006754 24 1 0.000006737 0.000008045 -0.000003341 25 6 0.000006093 -0.000004124 0.000005651 26 1 0.000000769 0.000003265 0.000000902 27 1 -0.000001802 -0.000001782 -0.000000748 28 6 0.000009000 0.000006636 0.000017968 29 1 0.000010542 -0.000005905 -0.000009235 30 1 -0.000000059 0.000000472 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028210 RMS 0.000009135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029858 RMS 0.000007693 Search for a saddle point. Step number 57 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01366 0.00120 0.00160 0.00335 0.00381 Eigenvalues --- 0.01091 0.01274 0.01674 0.02094 0.02314 Eigenvalues --- 0.02726 0.03022 0.03063 0.03076 0.03160 Eigenvalues --- 0.03168 0.03257 0.03366 0.03400 0.03500 Eigenvalues --- 0.03691 0.04208 0.04304 0.04417 0.04615 Eigenvalues --- 0.05519 0.06050 0.06594 0.06707 0.06850 Eigenvalues --- 0.06870 0.07107 0.07289 0.07360 0.07473 Eigenvalues --- 0.07618 0.07811 0.08032 0.08891 0.09315 Eigenvalues --- 0.09637 0.09643 0.10030 0.11310 0.12927 Eigenvalues --- 0.14124 0.15097 0.15951 0.16400 0.17006 Eigenvalues --- 0.17675 0.23280 0.24231 0.24634 0.24711 Eigenvalues --- 0.25017 0.25090 0.25382 0.25405 0.25417 Eigenvalues --- 0.25447 0.25449 0.25477 0.25548 0.26352 Eigenvalues --- 0.26396 0.27224 0.27459 0.27560 0.29852 Eigenvalues --- 0.31693 0.31933 0.33414 0.34748 0.34785 Eigenvalues --- 0.35308 0.35597 0.41501 0.41978 0.42680 Eigenvalues --- 0.49397 0.51525 0.68176 1.41366 Eigenvectors required to have negative eigenvalues: D5 D7 D16 D18 D1 1 -0.36329 -0.28062 -0.26057 -0.22351 0.20287 D28 D11 D9 D30 D10 1 0.19896 0.19865 0.18238 0.18089 0.17992 RFO step: Lambda0=1.075132210D-08 Lambda=-8.52906744D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054916 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 0.00002 0.00000 -0.00007 -0.00007 2.63432 R2 2.65185 -0.00001 0.00000 0.00012 0.00012 2.65197 R3 2.82256 0.00001 0.00000 0.00002 0.00002 2.82258 R4 2.70921 0.00000 0.00000 0.00014 0.00014 2.70935 R5 2.80070 0.00000 0.00000 -0.00002 -0.00002 2.80068 R6 2.05218 0.00000 0.00000 0.00002 0.00002 2.05219 R7 2.82827 0.00001 0.00000 0.00003 0.00003 2.82830 R8 2.04137 -0.00001 0.00000 0.00003 0.00003 2.04140 R9 2.82822 0.00000 0.00000 -0.00004 -0.00004 2.82818 R10 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09444 R11 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 R12 2.90718 0.00000 0.00000 -0.00003 -0.00003 2.90715 R13 2.08741 0.00000 0.00000 -0.00001 -0.00001 2.08740 R14 2.09196 0.00000 0.00000 0.00001 0.00001 2.09197 R15 2.90281 0.00000 0.00000 -0.00002 -0.00002 2.90280 R16 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 R17 2.09210 0.00000 0.00000 -0.00001 -0.00001 2.09210 R18 2.90778 0.00000 0.00000 0.00000 0.00000 2.90778 R19 2.09795 0.00000 0.00000 0.00001 0.00001 2.09796 R20 2.09710 0.00000 0.00000 -0.00001 -0.00001 2.09709 R21 2.08792 0.00000 0.00000 0.00002 0.00002 2.08794 R22 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R23 2.95311 0.00000 0.00000 -0.00005 -0.00005 2.95306 R24 2.08517 0.00000 0.00000 0.00001 0.00001 2.08519 R25 2.08971 0.00000 0.00000 0.00000 0.00000 2.08972 R26 2.92981 -0.00001 0.00000 -0.00002 -0.00002 2.92979 R27 2.09008 0.00000 0.00000 -0.00001 -0.00001 2.09007 R28 2.08464 0.00000 0.00000 0.00002 0.00002 2.08466 R29 2.95898 0.00000 0.00000 -0.00003 -0.00003 2.95895 R30 2.08654 0.00000 0.00000 0.00001 0.00001 2.08655 R31 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A1 1.88581 0.00000 0.00000 -0.00003 -0.00003 1.88578 A2 2.22782 0.00001 0.00000 0.00004 0.00004 2.22786 A3 2.16128 -0.00001 0.00000 -0.00004 -0.00004 2.16125 A4 1.86903 -0.00002 0.00000 -0.00009 -0.00009 1.86894 A5 2.33832 0.00003 0.00000 0.00014 0.00014 2.33846 A6 2.01440 -0.00001 0.00000 0.00006 0.00006 2.01446 A7 2.14993 -0.00001 0.00000 -0.00005 -0.00005 2.14988 A8 2.10325 0.00001 0.00000 -0.00001 -0.00001 2.10324 A9 2.01117 0.00000 0.00000 -0.00003 -0.00003 2.01114 A10 2.11498 -0.00002 0.00000 -0.00015 -0.00015 2.11483 A11 1.94699 0.00001 0.00000 0.00009 0.00009 1.94708 A12 2.04663 0.00000 0.00000 -0.00009 -0.00009 2.04654 A13 1.91443 0.00000 0.00000 0.00008 0.00008 1.91451 A14 1.90942 0.00000 0.00000 -0.00005 -0.00005 1.90937 A15 1.94649 0.00000 0.00000 -0.00005 -0.00005 1.94644 A16 1.84895 0.00000 0.00000 -0.00001 -0.00001 1.84894 A17 1.92253 -0.00001 0.00000 0.00002 0.00002 1.92255 A18 1.91949 0.00001 0.00000 0.00001 0.00001 1.91950 A19 1.91937 0.00000 0.00000 0.00006 0.00006 1.91943 A20 1.91384 -0.00001 0.00000 -0.00002 -0.00002 1.91382 A21 1.93746 0.00001 0.00000 -0.00008 -0.00008 1.93737 A22 1.85560 0.00000 0.00000 0.00000 0.00000 1.85560 A23 1.92383 0.00000 0.00000 0.00008 0.00008 1.92391 A24 1.91198 0.00000 0.00000 -0.00003 -0.00003 1.91195 A25 1.92372 0.00000 0.00000 0.00000 0.00000 1.92373 A26 1.91054 0.00000 0.00000 0.00005 0.00005 1.91060 A27 1.93894 0.00000 0.00000 -0.00009 -0.00009 1.93885 A28 1.85681 0.00000 0.00000 0.00000 0.00000 1.85681 A29 1.91936 0.00000 0.00000 0.00002 0.00002 1.91938 A30 1.91266 0.00000 0.00000 0.00001 0.00001 1.91267 A31 1.96501 0.00000 0.00000 0.00003 0.00003 1.96504 A32 1.91152 0.00000 0.00000 -0.00002 -0.00002 1.91150 A33 1.90807 0.00001 0.00000 0.00008 0.00008 1.90815 A34 1.91446 0.00000 0.00000 -0.00003 -0.00003 1.91443 A35 1.91651 -0.00001 0.00000 -0.00002 -0.00002 1.91649 A36 1.84438 0.00000 0.00000 -0.00005 -0.00005 1.84433 A37 1.96946 0.00000 0.00000 -0.00007 -0.00007 1.96939 A38 1.94133 0.00000 0.00000 0.00001 0.00001 1.94133 A39 1.83706 0.00000 0.00000 0.00012 0.00012 1.83718 A40 1.86074 0.00000 0.00000 -0.00002 -0.00002 1.86072 A41 1.92041 -0.00001 0.00000 -0.00003 -0.00003 1.92038 A42 1.93631 0.00001 0.00000 -0.00001 -0.00001 1.93630 A43 1.90574 0.00000 0.00000 -0.00004 -0.00004 1.90570 A44 1.89130 0.00000 0.00000 0.00001 0.00001 1.89131 A45 2.00271 0.00001 0.00000 0.00010 0.00010 2.00281 A46 1.86225 0.00000 0.00000 -0.00002 -0.00002 1.86222 A47 1.90090 0.00000 0.00000 -0.00005 -0.00005 1.90085 A48 1.89589 0.00000 0.00000 -0.00001 -0.00001 1.89589 A49 1.89160 0.00000 0.00000 0.00003 0.00003 1.89163 A50 1.89950 0.00000 0.00000 -0.00008 -0.00008 1.89942 A51 2.01421 0.00000 0.00000 0.00008 0.00008 2.01430 A52 1.86497 0.00000 0.00000 -0.00001 -0.00001 1.86496 A53 1.88409 0.00000 0.00000 0.00002 0.00002 1.88412 A54 1.90388 0.00000 0.00000 -0.00006 -0.00006 1.90382 A55 1.84973 0.00000 0.00000 0.00010 0.00010 1.84982 A56 1.98297 0.00001 0.00000 -0.00004 -0.00004 1.98293 A57 1.93568 0.00000 0.00000 0.00004 0.00004 1.93572 A58 1.90712 -0.00001 0.00000 -0.00001 -0.00001 1.90711 A59 1.93190 0.00000 0.00000 -0.00002 -0.00002 1.93188 A60 1.85741 0.00000 0.00000 -0.00007 -0.00007 1.85734 D1 0.38826 0.00001 0.00000 -0.00043 -0.00043 0.38783 D2 3.12856 0.00002 0.00000 -0.00007 -0.00007 3.12848 D3 -2.61832 0.00000 0.00000 -0.00019 -0.00019 -2.61852 D4 0.12197 0.00001 0.00000 0.00016 0.00016 0.12213 D5 0.73703 -0.00002 0.00000 0.00051 0.00051 0.73754 D6 -2.62188 -0.00003 0.00000 -0.00001 -0.00001 -2.62188 D7 -2.53322 -0.00001 0.00000 0.00029 0.00029 -2.53293 D8 0.39106 -0.00002 0.00000 -0.00022 -0.00022 0.39084 D9 -1.18866 0.00001 0.00000 0.00033 0.00033 -1.18834 D10 0.83241 0.00001 0.00000 0.00034 0.00034 0.83274 D11 2.95982 0.00002 0.00000 0.00028 0.00028 2.96010 D12 2.10761 0.00000 0.00000 0.00059 0.00059 2.10820 D13 -2.15451 0.00000 0.00000 0.00061 0.00061 -2.15390 D14 -0.02709 0.00001 0.00000 0.00055 0.00055 -0.02654 D15 -2.30640 0.00003 0.00000 0.00038 0.00038 -2.30602 D16 1.45377 0.00003 0.00000 0.00064 0.00064 1.45441 D17 1.15168 0.00001 0.00000 0.00007 0.00007 1.15175 D18 -1.37135 0.00001 0.00000 0.00033 0.00033 -1.37102 D19 2.13590 0.00000 0.00000 -0.00054 -0.00054 2.13536 D20 0.04561 -0.00001 0.00000 -0.00047 -0.00047 0.04514 D21 -2.05273 -0.00001 0.00000 -0.00053 -0.00053 -2.05326 D22 -1.43186 0.00001 0.00000 -0.00018 -0.00018 -1.43204 D23 2.76103 0.00001 0.00000 -0.00011 -0.00011 2.76092 D24 0.66270 0.00000 0.00000 -0.00018 -0.00018 0.66252 D25 0.01760 0.00001 0.00000 -0.00009 -0.00009 0.01751 D26 -2.11732 0.00000 0.00000 -0.00006 -0.00006 -2.11738 D27 2.15267 0.00000 0.00000 -0.00004 -0.00004 2.15263 D28 2.95837 0.00000 0.00000 -0.00057 -0.00057 2.95780 D29 0.82345 0.00000 0.00000 -0.00054 -0.00054 0.82291 D30 -1.18975 -0.00001 0.00000 -0.00052 -0.00052 -1.19026 D31 0.73624 -0.00001 0.00000 -0.00003 -0.00003 0.73621 D32 -1.35802 0.00000 0.00000 -0.00005 -0.00005 -1.35807 D33 2.83388 0.00000 0.00000 0.00004 0.00004 2.83392 D34 -1.81325 0.00000 0.00000 0.00025 0.00025 -1.81300 D35 2.37568 0.00001 0.00000 0.00023 0.00023 2.37590 D36 0.28439 0.00000 0.00000 0.00032 0.00032 0.28471 D37 -2.83052 0.00000 0.00000 -0.00065 -0.00065 -2.83117 D38 1.41819 0.00000 0.00000 -0.00068 -0.00068 1.41751 D39 -0.69684 0.00000 0.00000 -0.00057 -0.00057 -0.69741 D40 1.32263 0.00000 0.00000 -0.00074 -0.00074 1.32190 D41 -0.71184 0.00000 0.00000 -0.00076 -0.00076 -0.71261 D42 -2.82687 0.00000 0.00000 -0.00066 -0.00066 -2.82753 D43 -0.70893 0.00000 0.00000 -0.00075 -0.00075 -0.70968 D44 -2.74341 0.00000 0.00000 -0.00077 -0.00077 -2.74418 D45 1.42475 0.00000 0.00000 -0.00067 -0.00067 1.42408 D46 -3.05609 -0.00001 0.00000 0.00027 0.00027 -3.05582 D47 -1.01955 -0.00001 0.00000 0.00030 0.00030 -1.01925 D48 1.09510 -0.00001 0.00000 0.00030 0.00030 1.09539 D49 -0.92501 0.00000 0.00000 0.00034 0.00034 -0.92466 D50 1.11153 0.00000 0.00000 0.00037 0.00037 1.11191 D51 -3.05700 0.00000 0.00000 0.00037 0.00037 -3.05663 D52 1.11097 0.00000 0.00000 0.00037 0.00037 1.11134 D53 -3.13567 0.00000 0.00000 0.00040 0.00040 -3.13527 D54 -1.02102 0.00000 0.00000 0.00040 0.00040 -1.02063 D55 -0.73469 0.00000 0.00000 0.00006 0.00006 -0.73463 D56 1.39857 0.00001 0.00000 0.00003 0.00003 1.39860 D57 -2.86499 0.00000 0.00000 -0.00005 -0.00005 -2.86505 D58 -2.86922 0.00000 0.00000 0.00010 0.00010 -2.86912 D59 -0.73596 0.00001 0.00000 0.00007 0.00007 -0.73589 D60 1.28366 0.00000 0.00000 -0.00001 -0.00001 1.28365 D61 1.37871 0.00001 0.00000 0.00008 0.00008 1.37879 D62 -2.77121 0.00001 0.00000 0.00005 0.00005 -2.77116 D63 -0.75159 0.00000 0.00000 -0.00003 -0.00003 -0.75162 D64 2.54334 0.00000 0.00000 -0.00015 -0.00015 2.54319 D65 -1.71777 -0.00001 0.00000 -0.00020 -0.00020 -1.71797 D66 0.40407 -0.00001 0.00000 -0.00013 -0.00013 0.40394 D67 -1.61314 -0.00001 0.00000 -0.00018 -0.00018 -1.61332 D68 0.40893 -0.00001 0.00000 -0.00023 -0.00023 0.40871 D69 2.53077 -0.00001 0.00000 -0.00016 -0.00016 2.53061 D70 0.44170 -0.00001 0.00000 -0.00023 -0.00023 0.44147 D71 2.46377 -0.00001 0.00000 -0.00027 -0.00027 2.46350 D72 -1.69757 -0.00001 0.00000 -0.00021 -0.00021 -1.69778 D73 1.19533 0.00000 0.00000 0.00048 0.00048 1.19581 D74 -3.06574 0.00001 0.00000 0.00045 0.00045 -3.06530 D75 -0.91923 0.00001 0.00000 0.00037 0.00037 -0.91886 D76 -0.94656 0.00000 0.00000 0.00050 0.00050 -0.94606 D77 1.07555 0.00000 0.00000 0.00047 0.00047 1.07602 D78 -3.06112 0.00000 0.00000 0.00039 0.00039 -3.06073 D79 -2.96853 0.00000 0.00000 0.00056 0.00056 -2.96797 D80 -0.94641 0.00000 0.00000 0.00052 0.00052 -0.94589 D81 1.20010 0.00000 0.00000 0.00044 0.00044 1.20055 D82 0.29792 0.00000 0.00000 -0.00025 -0.00025 0.29767 D83 2.44102 0.00001 0.00000 -0.00025 -0.00025 2.44077 D84 -1.80218 0.00000 0.00000 -0.00035 -0.00035 -1.80253 D85 -1.82069 0.00000 0.00000 -0.00037 -0.00037 -1.82106 D86 0.32240 0.00001 0.00000 -0.00036 -0.00036 0.32204 D87 2.36239 0.00000 0.00000 -0.00047 -0.00047 2.36192 D88 2.44211 0.00000 0.00000 -0.00034 -0.00034 2.44177 D89 -1.69798 0.00001 0.00000 -0.00034 -0.00034 -1.69831 D90 0.34201 0.00000 0.00000 -0.00044 -0.00044 0.34157 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002519 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-3.726925D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625559 0.328202 0.534021 2 6 0 0.719874 0.400074 0.891712 3 6 0 -1.144333 -0.876488 1.033038 4 1 0 -0.915573 -1.256749 2.024204 5 6 0 1.162115 -0.941120 1.139079 6 1 0 1.723275 -1.189841 2.028012 7 6 0 -1.378963 1.246021 -0.372051 8 1 0 -1.475204 2.243089 0.102277 9 1 0 -0.795765 1.406188 -1.302246 10 6 0 -2.770103 0.685151 -0.713845 11 1 0 -3.172870 1.193884 -1.607778 12 1 0 -3.473394 0.904796 0.112370 13 6 0 -2.709851 -0.831811 -0.947890 14 1 0 -3.695149 -1.206674 -1.277721 15 1 0 -2.001307 -1.050480 -1.769958 16 6 0 -2.265793 -1.571379 0.326296 17 1 0 -3.128878 -1.679166 1.016219 18 1 0 -1.954601 -2.605690 0.071610 19 6 0 1.795979 1.391494 0.655967 20 1 0 2.241324 1.771931 1.592832 21 1 0 1.415976 2.271278 0.106978 22 6 0 2.876526 0.634471 -0.181495 23 1 0 3.347853 1.339507 -0.887428 24 1 0 3.672932 0.292376 0.505214 25 6 0 2.345432 -0.588722 -0.972325 26 1 0 1.683565 -0.221926 -1.778964 27 1 0 3.195996 -1.093279 -1.461113 28 6 0 1.543888 -1.637136 -0.129642 29 1 0 0.678873 -1.992069 -0.716953 30 1 0 2.164321 -2.525430 0.079788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394023 0.000000 3 C 1.403362 2.263814 0.000000 4 H 2.194727 2.588878 1.085974 0.000000 5 C 2.274435 1.433726 2.309789 2.280320 0.000000 6 H 3.170723 2.196776 3.051449 2.639699 1.080261 7 C 1.493645 2.591880 2.556242 3.495801 3.677524 8 H 2.138946 2.972924 3.272240 4.031856 4.262582 9 H 2.136094 2.850066 3.284153 4.262729 3.911933 10 C 2.506721 3.852145 2.851920 3.834993 4.641166 11 H 3.438823 4.693724 3.921137 4.928721 5.558378 12 H 2.936054 4.294836 3.073292 3.856142 5.094063 13 C 2.808196 4.082242 2.525257 3.497621 4.399945 14 H 3.880804 5.174989 3.457643 4.316394 5.431801 15 H 3.016913 4.073503 2.936234 3.951839 4.299034 16 C 2.518319 3.622228 1.496673 2.192026 3.578882 17 H 3.244788 4.376258 2.140793 2.468439 4.355735 18 H 3.253906 4.106094 2.137994 2.590723 3.691098 19 C 2.647509 1.482055 3.732473 4.029612 2.465009 20 H 3.380008 2.165264 4.334763 4.396019 2.954866 21 H 2.850574 2.145173 4.161875 4.643152 3.383664 22 C 3.587528 2.420301 4.463787 4.777220 2.676865 23 H 4.339500 3.309705 5.364566 5.778837 3.753058 24 H 4.298737 2.980190 4.985066 5.075579 2.868362 25 C 3.454941 2.663605 4.035189 4.478795 2.445905 26 H 3.314301 2.906560 4.041387 4.721278 3.050266 27 H 4.539322 3.727877 5.010613 5.392509 3.304666 28 C 3.001583 2.423301 3.026044 3.291306 1.496610 29 H 2.941112 2.883026 2.762440 3.255288 2.186978 30 H 4.016587 3.362175 3.817707 3.856948 2.153265 6 7 8 9 10 6 H 0.000000 7 C 4.617100 0.000000 8 H 5.071857 1.108329 0.000000 9 H 4.916864 1.109521 1.770515 0.000000 10 C 5.587828 1.538398 2.184031 2.182686 0.000000 11 H 6.547775 2.178955 2.628153 2.406045 1.104603 12 H 5.921364 2.176634 2.404973 3.069565 1.107021 13 C 5.351335 2.533820 3.475949 2.966131 1.536093 14 H 6.347242 3.492945 4.328212 3.903086 2.180061 15 H 5.321326 2.759596 3.824872 2.776203 2.172288 16 C 4.353628 3.035111 3.901972 3.698519 2.535380 17 H 4.980618 3.680518 4.353621 4.509779 2.951582 18 H 4.399877 3.919677 4.872517 4.396083 3.480174 19 C 2.924223 3.340395 3.425263 3.248377 4.819171 20 H 3.038067 4.152569 4.031914 4.211788 5.622833 21 H 3.970410 3.015345 2.891321 2.761537 4.551132 22 C 3.088693 4.303428 4.648196 3.916292 5.671893 23 H 4.187678 4.755749 5.005782 4.164864 6.155298 24 H 2.883928 5.215427 5.520050 4.947398 6.569100 25 C 3.122571 4.194965 4.875570 3.735723 5.278092 26 H 3.928295 3.676051 4.426419 3.004178 4.668235 27 H 3.788433 5.252488 5.949424 4.712401 6.270211 28 C 2.210820 4.112714 4.921874 4.013825 4.934047 29 H 3.044533 3.852127 4.821592 3.750370 4.366114 30 H 2.402893 5.194503 5.998785 5.111726 5.940220 11 12 13 14 15 11 H 0.000000 12 H 1.769971 0.000000 13 C 2.180202 2.173236 0.000000 14 H 2.478788 2.537682 1.104592 0.000000 15 H 2.536934 3.087605 1.107089 1.770818 0.000000 16 C 3.494297 2.763242 1.538733 2.179206 2.176137 17 H 3.891235 2.759074 2.179752 2.409579 3.070740 18 H 4.329120 3.825167 2.180923 2.609108 2.410857 19 C 5.463795 5.319648 5.274272 6.375117 5.125205 20 H 6.315976 5.966715 6.144012 7.235598 6.105267 21 H 5.015842 5.076735 5.269189 6.335388 5.121990 22 C 6.240386 6.362461 5.826229 6.912195 5.399585 23 H 6.562008 6.907820 6.435376 7.499283 5.924897 24 H 7.220974 7.183269 6.641930 7.727524 6.259126 25 C 5.833793 6.104580 5.061183 6.079782 4.443374 26 H 5.061500 5.607215 4.512731 5.491042 3.776885 27 H 6.768684 7.137850 5.933868 6.894518 5.206647 28 C 5.696259 5.629662 4.405947 5.380603 3.950089 29 H 5.077381 5.130392 3.589287 4.479217 3.029650 30 H 6.720624 6.599343 5.261370 6.157543 4.790563 16 17 18 19 20 16 C 0.000000 17 H 1.110192 0.000000 18 H 1.109732 1.769084 0.000000 19 C 5.038382 5.814890 5.512332 0.000000 20 H 5.752908 6.409495 6.251678 1.104890 0.000000 21 H 5.326306 6.090027 5.928479 1.104452 1.771528 22 C 5.618458 6.546167 5.822585 1.562692 2.201257 23 H 6.438898 7.394884 6.678350 2.189312 2.750107 24 H 6.226882 7.100192 6.344756 2.180308 2.328411 25 C 4.890341 5.925491 4.862947 2.621925 3.487629 26 H 4.674459 5.752929 4.726860 2.923123 3.956712 27 H 5.766676 6.817951 5.582587 3.551925 4.295045 28 C 3.837430 4.811393 3.635660 3.139001 3.882663 29 H 3.152207 4.195326 2.816656 3.818551 4.684449 30 H 4.538380 5.441601 4.119712 3.976173 4.556594 21 22 23 24 25 21 H 0.000000 22 C 2.212591 0.000000 23 H 2.364147 1.103435 0.000000 24 H 3.027953 1.105831 1.772460 0.000000 25 C 3.195056 1.550378 2.174884 2.172950 0.000000 26 H 3.137586 2.169903 2.450054 3.072387 1.106017 27 H 4.116750 2.173615 2.504121 2.452336 1.103155 28 C 3.917659 2.634162 3.562153 2.942599 1.565810 29 H 4.404352 3.466281 4.272226 3.959390 2.193631 30 H 4.854809 3.249689 4.156200 3.224427 2.211466 26 27 28 29 30 26 H 0.000000 27 H 1.774186 0.000000 28 C 2.177749 2.190446 0.000000 29 H 2.295796 2.774437 1.104157 0.000000 30 H 2.998703 2.343029 1.103569 1.768000 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 -0.510399 0.465120 0.583264 2 6 0 0.859770 0.398466 0.831242 3 6 0 -1.085328 -0.748863 0.989618 4 1 0 -0.813206 -1.256611 1.910205 5 6 0 1.209700 -0.990577 0.891906 6 1 0 1.815009 -1.380025 1.697446 7 6 0 -1.253979 1.533213 -0.149704 8 1 0 -1.232883 2.473060 0.437355 9 1 0 -0.732315 1.757629 -1.102878 10 6 0 -2.707890 1.116858 -0.431586 11 1 0 -3.135149 1.753118 -1.227054 12 1 0 -3.326123 1.289358 0.470371 13 6 0 -2.788474 -0.363252 -0.834531 14 1 0 -3.823108 -0.625820 -1.118632 15 1 0 -2.164626 -0.535641 -1.732719 16 6 0 -2.309869 -1.275133 0.308758 17 1 0 -3.123760 -1.399798 1.053450 18 1 0 -2.103621 -2.292691 -0.083087 19 6 0 1.991398 1.330746 0.615001 20 1 0 2.536122 1.567367 1.546703 21 1 0 1.643040 2.293086 0.199836 22 6 0 2.940253 0.600110 -0.388917 23 1 0 3.411873 1.346417 -1.050860 24 1 0 3.756397 0.124668 0.186171 25 6 0 2.253311 -0.482165 -1.260964 26 1 0 1.563733 0.021967 -1.963535 27 1 0 3.020581 -0.986510 -1.872423 28 6 0 1.436179 -1.560787 -0.473161 29 1 0 0.503078 -1.782464 -1.020285 30 1 0 1.996920 -2.509535 -0.415612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7329668 0.6667834 0.5963949 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 416.5719042905 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000032 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903660378079E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0021 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 0.000031302 -0.000016228 -0.000005258 2 6 -0.000025564 0.000021187 -0.000025171 3 6 0.000032303 -0.000010585 0.000013680 4 1 0.000008385 0.000007923 -0.000007586 5 6 -0.000039232 -0.000013582 -0.000023208 6 1 -0.000026213 0.000005270 0.000008251 7 6 0.000007275 -0.000002106 0.000000767 8 1 0.000001484 0.000000440 0.000000281 9 1 -0.000002122 -0.000002310 0.000000055 10 6 0.000001981 0.000008175 0.000002679 11 1 0.000005877 0.000000001 -0.000002747 12 1 -0.000004140 0.000001724 -0.000003060 13 6 -0.000006359 -0.000005284 0.000000857 14 1 -0.000003590 0.000003358 0.000007778 15 1 -0.000007242 -0.000005900 -0.000005233 16 6 0.000006997 0.000012869 0.000021228 17 1 0.000000995 -0.000011685 -0.000001845 18 1 0.000003028 0.000000321 -0.000007846 19 6 -0.000002475 0.000004543 0.000011284 20 1 0.000001664 -0.000011715 0.000003159 21 1 0.000004874 0.000006397 0.000007714 22 6 0.000002197 -0.000004812 0.000003003 23 1 -0.000007643 -0.000000913 -0.000006125 24 1 0.000004429 0.000007007 -0.000001914 25 6 0.000008551 -0.000006710 0.000004520 26 1 -0.000001485 0.000005075 0.000003666 27 1 -0.000003747 -0.000001554 -0.000004961 28 6 -0.000000323 0.000010078 0.000009265 29 1 0.000007495 -0.000002809 -0.000008651 30 1 0.000001296 0.000001826 0.000005418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039232 RMS 0.000010628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095752 RMS 0.000015412 Search for a saddle point. Step number 58 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01438 0.00089 0.00140 0.00262 0.00394 Eigenvalues --- 0.01099 0.01205 0.01678 0.02100 0.02300 Eigenvalues --- 0.02720 0.03018 0.03063 0.03075 0.03160 Eigenvalues --- 0.03168 0.03256 0.03366 0.03399 0.03501 Eigenvalues --- 0.03692 0.04204 0.04305 0.04402 0.04614 Eigenvalues --- 0.05506 0.06049 0.06592 0.06706 0.06850 Eigenvalues --- 0.06870 0.07107 0.07276 0.07360 0.07473 Eigenvalues --- 0.07617 0.07797 0.08035 0.08889 0.09312 Eigenvalues --- 0.09637 0.09644 0.10022 0.11312 0.12896 Eigenvalues --- 0.14141 0.15060 0.15914 0.16331 0.16988 Eigenvalues --- 0.17649 0.23219 0.24229 0.24623 0.24703 Eigenvalues --- 0.24969 0.25083 0.25382 0.25405 0.25417 Eigenvalues --- 0.25447 0.25448 0.25477 0.25542 0.26352 Eigenvalues --- 0.26393 0.27223 0.27457 0.27560 0.29573 Eigenvalues --- 0.31689 0.31904 0.33394 0.34748 0.34782 Eigenvalues --- 0.35308 0.35600 0.41500 0.41977 0.42694 Eigenvalues --- 0.49394 0.51531 0.68164 1.41232 Eigenvectors required to have negative eigenvalues: D5 D16 D7 D18 D1 1 -0.36906 -0.27622 -0.27552 -0.22428 0.20977 D28 D11 D30 D19 D29 1 0.20480 0.18403 0.18054 0.17991 0.17844 RFO step: Lambda0=1.010800415D-08 Lambda=-3.28752241D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201227 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 -0.00008 0.00000 -0.00018 -0.00018 2.63414 R2 2.65197 -0.00002 0.00000 -0.00019 -0.00019 2.65178 R3 2.82258 -0.00001 0.00000 -0.00003 -0.00003 2.82255 R4 2.70935 -0.00002 0.00000 -0.00005 -0.00005 2.70930 R5 2.80068 0.00000 0.00000 -0.00005 -0.00005 2.80063 R6 2.05219 -0.00001 0.00000 0.00006 0.00006 2.05225 R7 2.82830 -0.00001 0.00000 -0.00002 -0.00002 2.82828 R8 2.04140 -0.00001 0.00000 0.00002 0.00002 2.04142 R9 2.82818 -0.00001 0.00000 -0.00010 -0.00010 2.82808 R10 2.09444 0.00000 0.00000 -0.00005 -0.00005 2.09438 R11 2.09669 0.00000 0.00000 0.00003 0.00003 2.09672 R12 2.90715 0.00001 0.00000 0.00000 0.00000 2.90715 R13 2.08740 0.00000 0.00000 -0.00004 -0.00004 2.08736 R14 2.09197 0.00000 0.00000 0.00002 0.00002 2.09199 R15 2.90280 0.00001 0.00000 0.00008 0.00008 2.90288 R16 2.08738 0.00000 0.00000 0.00000 0.00000 2.08737 R17 2.09210 0.00000 0.00000 -0.00001 -0.00001 2.09208 R18 2.90778 0.00001 0.00000 0.00007 0.00007 2.90785 R19 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 R20 2.09709 0.00000 0.00000 0.00002 0.00002 2.09710 R21 2.08794 0.00000 0.00000 0.00003 0.00003 2.08796 R22 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 R23 2.95306 0.00000 0.00000 -0.00002 -0.00002 2.95304 R24 2.08519 0.00000 0.00000 0.00003 0.00003 2.08522 R25 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 R26 2.92979 0.00000 0.00000 0.00002 0.00002 2.92981 R27 2.09007 0.00000 0.00000 -0.00002 -0.00002 2.09005 R28 2.08466 0.00000 0.00000 0.00003 0.00003 2.08469 R29 2.95895 0.00000 0.00000 0.00002 0.00002 2.95897 R30 2.08655 0.00000 0.00000 0.00004 0.00004 2.08660 R31 2.08544 0.00000 0.00000 -0.00002 -0.00002 2.08543 A1 1.88578 -0.00009 0.00000 -0.00008 -0.00008 1.88570 A2 2.22786 0.00006 0.00000 0.00009 0.00009 2.22795 A3 2.16125 0.00003 0.00000 -0.00002 -0.00003 2.16122 A4 1.86894 -0.00010 0.00000 -0.00011 -0.00011 1.86883 A5 2.33846 0.00008 0.00000 0.00032 0.00032 2.33878 A6 2.01446 0.00002 0.00000 0.00000 0.00000 2.01446 A7 2.14988 -0.00001 0.00000 -0.00010 -0.00010 2.14979 A8 2.10324 0.00000 0.00000 0.00028 0.00028 2.10352 A9 2.01114 0.00001 0.00000 -0.00027 -0.00027 2.01087 A10 2.11483 -0.00001 0.00000 0.00013 0.00013 2.11496 A11 1.94708 0.00000 0.00000 -0.00008 -0.00008 1.94700 A12 2.04654 0.00001 0.00000 0.00014 0.00014 2.04668 A13 1.91451 0.00001 0.00000 0.00030 0.00030 1.91481 A14 1.90937 0.00000 0.00000 -0.00013 -0.00013 1.90924 A15 1.94644 -0.00002 0.00000 -0.00031 -0.00031 1.94613 A16 1.84894 0.00000 0.00000 0.00000 0.00000 1.84894 A17 1.92255 0.00000 0.00000 0.00023 0.00023 1.92278 A18 1.91950 0.00001 0.00000 -0.00007 -0.00007 1.91943 A19 1.91943 0.00000 0.00000 0.00012 0.00012 1.91956 A20 1.91382 0.00000 0.00000 -0.00001 -0.00001 1.91381 A21 1.93737 0.00000 0.00000 -0.00027 -0.00027 1.93710 A22 1.85560 0.00000 0.00000 0.00003 0.00003 1.85564 A23 1.92391 0.00000 0.00000 0.00018 0.00018 1.92408 A24 1.91195 0.00000 0.00000 -0.00004 -0.00004 1.91191 A25 1.92373 0.00000 0.00000 0.00000 0.00000 1.92372 A26 1.91060 0.00000 0.00000 0.00001 0.00001 1.91060 A27 1.93885 0.00001 0.00000 0.00005 0.00005 1.93890 A28 1.85681 0.00000 0.00000 -0.00003 -0.00003 1.85679 A29 1.91938 0.00000 0.00000 -0.00005 -0.00005 1.91934 A30 1.91267 0.00000 0.00000 0.00002 0.00002 1.91269 A31 1.96504 -0.00001 0.00000 0.00012 0.00012 1.96516 A32 1.91150 0.00000 0.00000 -0.00006 -0.00006 1.91144 A33 1.90815 0.00001 0.00000 0.00002 0.00002 1.90817 A34 1.91443 0.00001 0.00000 -0.00009 -0.00009 1.91435 A35 1.91649 0.00000 0.00000 0.00004 0.00004 1.91653 A36 1.84433 0.00000 0.00000 -0.00005 -0.00005 1.84428 A37 1.96939 0.00000 0.00000 -0.00013 -0.00013 1.96925 A38 1.94133 0.00001 0.00000 0.00006 0.00006 1.94139 A39 1.83718 -0.00001 0.00000 0.00011 0.00011 1.83729 A40 1.86072 0.00000 0.00000 -0.00001 -0.00001 1.86071 A41 1.92038 0.00000 0.00000 -0.00008 -0.00008 1.92030 A42 1.93630 0.00000 0.00000 0.00005 0.00005 1.93635 A43 1.90570 0.00000 0.00000 -0.00007 -0.00007 1.90563 A44 1.89131 0.00000 0.00000 -0.00004 -0.00004 1.89127 A45 2.00281 0.00000 0.00000 0.00028 0.00028 2.00308 A46 1.86222 0.00000 0.00000 -0.00002 -0.00002 1.86220 A47 1.90085 0.00000 0.00000 -0.00013 -0.00013 1.90072 A48 1.89589 0.00000 0.00000 -0.00003 -0.00003 1.89585 A49 1.89163 0.00000 0.00000 0.00004 0.00004 1.89167 A50 1.89942 0.00000 0.00000 -0.00017 -0.00017 1.89925 A51 2.01430 0.00001 0.00000 0.00023 0.00023 2.01452 A52 1.86496 0.00000 0.00000 -0.00001 -0.00001 1.86495 A53 1.88412 0.00000 0.00000 0.00000 0.00000 1.88411 A54 1.90382 0.00000 0.00000 -0.00009 -0.00009 1.90373 A55 1.84982 0.00000 0.00000 0.00007 0.00007 1.84989 A56 1.98293 0.00001 0.00000 -0.00016 -0.00016 1.98277 A57 1.93572 0.00000 0.00000 0.00016 0.00016 1.93588 A58 1.90711 -0.00001 0.00000 -0.00007 -0.00007 1.90704 A59 1.93188 0.00001 0.00000 0.00003 0.00003 1.93191 A60 1.85734 0.00000 0.00000 -0.00002 -0.00002 1.85732 D1 0.38783 0.00001 0.00000 -0.00003 -0.00003 0.38780 D2 3.12848 0.00002 0.00000 0.00061 0.00061 3.12909 D3 -2.61852 0.00000 0.00000 0.00006 0.00006 -2.61845 D4 0.12213 0.00001 0.00000 0.00070 0.00070 0.12283 D5 0.73754 -0.00002 0.00000 -0.00019 -0.00019 0.73735 D6 -2.62188 -0.00002 0.00000 -0.00071 -0.00071 -2.62259 D7 -2.53293 0.00000 0.00000 -0.00027 -0.00027 -2.53320 D8 0.39084 -0.00001 0.00000 -0.00078 -0.00078 0.39005 D9 -1.18834 0.00001 0.00000 0.00313 0.00313 -1.18521 D10 0.83274 0.00001 0.00000 0.00322 0.00322 0.83596 D11 2.96010 0.00001 0.00000 0.00283 0.00283 2.96293 D12 2.10820 0.00000 0.00000 0.00323 0.00323 2.11144 D13 -2.15390 0.00001 0.00000 0.00333 0.00333 -2.15058 D14 -0.02654 0.00001 0.00000 0.00294 0.00294 -0.02361 D15 -2.30602 0.00004 0.00000 0.00079 0.00079 -2.30523 D16 1.45441 0.00004 0.00000 0.00044 0.00044 1.45485 D17 1.15175 0.00000 0.00000 0.00019 0.00019 1.15194 D18 -1.37102 0.00000 0.00000 -0.00015 -0.00015 -1.37117 D19 2.13536 0.00001 0.00000 -0.00058 -0.00058 2.13478 D20 0.04514 0.00001 0.00000 -0.00051 -0.00051 0.04462 D21 -2.05326 0.00000 0.00000 -0.00068 -0.00068 -2.05394 D22 -1.43204 0.00000 0.00000 0.00009 0.00009 -1.43195 D23 2.76092 0.00000 0.00000 0.00015 0.00015 2.76107 D24 0.66252 0.00000 0.00000 -0.00001 -0.00001 0.66251 D25 0.01751 0.00000 0.00000 -0.00163 -0.00163 0.01588 D26 -2.11738 0.00000 0.00000 -0.00156 -0.00156 -2.11894 D27 2.15263 0.00000 0.00000 -0.00148 -0.00148 2.15116 D28 2.95780 0.00000 0.00000 -0.00210 -0.00210 2.95570 D29 0.82291 -0.00001 0.00000 -0.00202 -0.00202 0.82089 D30 -1.19026 -0.00001 0.00000 -0.00194 -0.00194 -1.19220 D31 0.73621 -0.00001 0.00000 0.00086 0.00086 0.73707 D32 -1.35807 0.00000 0.00000 0.00100 0.00100 -1.35707 D33 2.83392 -0.00001 0.00000 0.00102 0.00102 2.83494 D34 -1.81300 0.00000 0.00000 0.00053 0.00053 -1.81247 D35 2.37590 0.00000 0.00000 0.00066 0.00066 2.37657 D36 0.28471 0.00000 0.00000 0.00069 0.00069 0.28540 D37 -2.83117 0.00000 0.00000 -0.00271 -0.00271 -2.83388 D38 1.41751 0.00000 0.00000 -0.00281 -0.00281 1.41470 D39 -0.69741 0.00000 0.00000 -0.00258 -0.00258 -0.70000 D40 1.32190 0.00000 0.00000 -0.00304 -0.00304 1.31886 D41 -0.71261 0.00000 0.00000 -0.00315 -0.00315 -0.71575 D42 -2.82753 0.00000 0.00000 -0.00292 -0.00292 -2.83045 D43 -0.70968 0.00000 0.00000 -0.00313 -0.00313 -0.71281 D44 -2.74418 0.00000 0.00000 -0.00324 -0.00324 -2.74742 D45 1.42408 0.00000 0.00000 -0.00301 -0.00301 1.42107 D46 -3.05582 0.00000 0.00000 0.00036 0.00036 -3.05546 D47 -1.01925 0.00000 0.00000 0.00033 0.00033 -1.01892 D48 1.09539 -0.00001 0.00000 0.00039 0.00039 1.09578 D49 -0.92466 0.00000 0.00000 0.00045 0.00045 -0.92421 D50 1.11191 0.00000 0.00000 0.00042 0.00042 1.11233 D51 -3.05663 -0.00001 0.00000 0.00048 0.00048 -3.05615 D52 1.11134 0.00000 0.00000 0.00057 0.00057 1.11192 D53 -3.13527 0.00000 0.00000 0.00054 0.00054 -3.13473 D54 -1.02063 0.00000 0.00000 0.00060 0.00060 -1.02003 D55 -0.73463 0.00001 0.00000 0.00176 0.00176 -0.73287 D56 1.39860 0.00001 0.00000 0.00170 0.00170 1.40031 D57 -2.86505 0.00001 0.00000 0.00162 0.00162 -2.86343 D58 -2.86912 0.00001 0.00000 0.00176 0.00176 -2.86736 D59 -0.73589 0.00000 0.00000 0.00170 0.00170 -0.73418 D60 1.28365 0.00000 0.00000 0.00162 0.00162 1.28527 D61 1.37879 0.00001 0.00000 0.00181 0.00181 1.38061 D62 -2.77116 0.00001 0.00000 0.00176 0.00175 -2.76940 D63 -0.75162 0.00000 0.00000 0.00167 0.00167 -0.74995 D64 2.54319 0.00000 0.00000 -0.00052 -0.00052 2.54267 D65 -1.71797 0.00000 0.00000 -0.00061 -0.00061 -1.71857 D66 0.40394 0.00000 0.00000 -0.00049 -0.00049 0.40345 D67 -1.61332 -0.00001 0.00000 -0.00065 -0.00065 -1.61398 D68 0.40871 -0.00001 0.00000 -0.00074 -0.00074 0.40797 D69 2.53061 0.00000 0.00000 -0.00062 -0.00062 2.52999 D70 0.44147 0.00000 0.00000 -0.00069 -0.00069 0.44078 D71 2.46350 0.00000 0.00000 -0.00077 -0.00077 2.46273 D72 -1.69778 0.00000 0.00000 -0.00066 -0.00066 -1.69844 D73 1.19581 0.00000 0.00000 0.00148 0.00148 1.19729 D74 -3.06530 0.00000 0.00000 0.00140 0.00140 -3.06389 D75 -0.91886 0.00001 0.00000 0.00131 0.00131 -0.91755 D76 -0.94606 0.00000 0.00000 0.00148 0.00148 -0.94458 D77 1.07602 0.00000 0.00000 0.00140 0.00140 1.07742 D78 -3.06073 0.00001 0.00000 0.00131 0.00131 -3.05942 D79 -2.96797 0.00000 0.00000 0.00160 0.00160 -2.96637 D80 -0.94589 0.00000 0.00000 0.00152 0.00152 -0.94437 D81 1.20055 0.00000 0.00000 0.00143 0.00143 1.20197 D82 0.29767 0.00000 0.00000 -0.00134 -0.00134 0.29633 D83 2.44077 0.00000 0.00000 -0.00154 -0.00154 2.43923 D84 -1.80253 0.00000 0.00000 -0.00159 -0.00159 -1.80412 D85 -1.82106 0.00000 0.00000 -0.00154 -0.00154 -1.82260 D86 0.32204 0.00001 0.00000 -0.00174 -0.00174 0.32030 D87 2.36192 0.00000 0.00000 -0.00179 -0.00179 2.36014 D88 2.44177 0.00000 0.00000 -0.00148 -0.00148 2.44029 D89 -1.69831 0.00001 0.00000 -0.00168 -0.00168 -1.69999 D90 0.34157 0.00000 0.00000 -0.00173 -0.00173 0.33984 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008266 0.001800 NO RMS Displacement 0.002012 0.001200 NO Predicted change in Energy=-1.593366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625557 0.327953 0.532709 2 6 0 0.719663 0.400081 0.890781 3 6 0 -1.144184 -0.876652 1.031805 4 1 0 -0.915417 -1.256669 2.023097 5 6 0 1.161860 -0.941028 1.138549 6 1 0 1.722130 -1.189834 2.028033 7 6 0 -1.378888 1.245345 -0.373833 8 1 0 -1.472806 2.243550 0.098497 9 1 0 -0.796888 1.402603 -1.305296 10 6 0 -2.771296 0.685627 -0.712336 11 1 0 -3.176150 1.195083 -1.604886 12 1 0 -3.472255 0.905167 0.115905 13 6 0 -2.712307 -0.831303 -0.947202 14 1 0 -3.698504 -1.205522 -1.275067 15 1 0 -2.005681 -1.049960 -1.770914 16 6 0 -2.265896 -1.571755 0.325694 17 1 0 -3.128029 -1.680949 1.016586 18 1 0 -1.954188 -2.605578 0.069628 19 6 0 1.795820 1.391624 0.655974 20 1 0 2.240267 1.771983 1.593313 21 1 0 1.416207 2.271447 0.106781 22 6 0 2.877299 0.634881 -0.180519 23 1 0 3.348698 1.339994 -0.886351 24 1 0 3.673450 0.293508 0.506848 25 6 0 2.347735 -0.588893 -0.971493 26 1 0 1.687511 -0.222721 -1.779745 27 1 0 3.199377 -1.093692 -1.458185 28 6 0 1.544601 -1.636954 -0.129867 29 1 0 0.679888 -1.991039 -0.718176 30 1 0 2.164126 -2.525797 0.079878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393928 0.000000 3 C 1.403262 2.263595 0.000000 4 H 2.194608 2.588521 1.086005 0.000000 5 C 2.274250 1.433702 2.309411 2.279722 0.000000 6 H 3.170380 2.196841 3.050625 2.638398 1.080272 7 C 1.493631 2.591840 2.556125 3.495733 3.677353 8 H 2.139131 2.972038 3.273334 4.033150 4.262008 9 H 2.135998 2.850917 3.282934 4.261921 3.911736 10 C 2.506444 3.852053 2.851357 3.833979 4.641282 11 H 3.439004 4.694437 3.920856 4.927907 5.559473 12 H 2.934380 4.292751 3.071427 3.853354 5.092077 13 C 2.808654 4.083247 2.525378 3.497488 4.401314 14 H 3.881057 5.175814 3.457508 4.315794 5.433105 15 H 3.018288 4.076118 2.937251 3.952964 4.302343 16 C 2.518424 3.622295 1.496662 2.191860 3.578835 17 H 3.245333 4.376213 2.140739 2.467535 4.354940 18 H 3.253508 4.105820 2.138007 2.591263 3.690945 19 C 2.647575 1.482027 3.732284 4.029054 2.464964 20 H 3.379800 2.165157 4.334175 4.394973 2.954691 21 H 2.850856 2.145190 4.161947 4.642880 3.383671 22 C 3.587883 2.420374 4.463944 4.776880 2.676969 23 H 4.339661 3.309601 5.364590 5.778427 3.753071 24 H 4.299223 2.980541 4.985424 5.075407 2.869008 25 C 3.455966 2.663974 4.036026 4.479024 2.445931 26 H 3.316771 2.907976 4.043630 4.722912 3.051019 27 H 4.540359 3.728000 5.011355 5.392348 3.304211 28 C 3.001575 2.423171 3.026071 3.291133 1.496557 29 H 2.940514 2.882322 2.762522 3.255591 2.186835 30 H 4.016376 3.362261 3.817166 3.856212 2.153327 6 7 8 9 10 6 H 0.000000 7 C 4.616857 0.000000 8 H 5.071376 1.108301 0.000000 9 H 4.917038 1.109539 1.770506 0.000000 10 C 5.587294 1.538399 2.184182 2.182647 0.000000 11 H 6.548212 2.179029 2.627199 2.407012 1.104581 12 H 5.918352 2.176637 2.406110 3.069990 1.107033 13 C 5.352083 2.533619 3.476287 2.964355 1.536138 14 H 6.347755 3.492791 4.328568 3.901615 2.180097 15 H 5.324297 2.759189 3.824377 2.773634 2.172329 16 C 4.352950 3.035156 3.903480 3.696608 2.535489 17 H 4.978781 3.681841 4.357102 4.509284 2.952475 18 H 4.399432 3.918831 4.873049 4.392639 3.480110 19 C 2.924363 3.340759 3.423518 3.250974 4.819674 20 H 3.038060 4.152745 4.030355 4.214580 5.622451 21 H 3.970549 3.016029 2.889160 2.765256 4.552028 22 C 3.088964 4.304087 4.646406 3.918440 5.673803 23 H 4.188005 4.756227 5.003323 4.167171 6.157337 24 H 2.884779 5.216101 5.518457 4.949533 6.570763 25 C 3.122446 4.196349 4.874849 3.737129 5.281671 26 H 3.928827 3.678941 4.426951 3.006496 4.673909 27 H 3.787508 5.254277 5.948928 4.714340 6.274648 28 C 2.210874 4.112657 4.920895 4.012867 4.935647 29 H 3.044645 3.851144 4.820041 3.747317 4.367522 30 H 2.403219 5.194257 5.997857 5.110639 5.941316 11 12 13 14 15 11 H 0.000000 12 H 1.769986 0.000000 13 C 2.180354 2.173257 0.000000 14 H 2.478818 2.537912 1.104590 0.000000 15 H 2.537278 3.087627 1.107083 1.770794 0.000000 16 C 3.494437 2.763051 1.538770 2.179203 2.176177 17 H 3.891785 2.760020 2.179721 2.408972 3.070500 18 H 4.329228 3.825179 2.180995 2.609789 2.410435 19 C 5.465400 5.317981 5.275868 6.376651 5.128599 20 H 6.316555 5.963808 6.144860 7.236169 6.108147 21 H 5.017779 5.075812 5.270917 6.337119 5.125114 22 C 6.243949 6.362213 5.829339 6.915657 5.404770 23 H 6.565891 6.907893 6.438479 7.502919 5.929899 24 H 7.224215 7.182483 6.645100 7.730977 6.264633 25 C 5.839269 6.106302 5.065903 6.085178 4.450156 26 H 5.069117 5.611489 4.519060 5.498159 3.784716 27 H 6.775497 7.140299 5.939525 6.901217 5.214628 28 C 5.699263 5.629531 4.408897 5.384028 3.955009 29 H 5.080025 5.130691 3.592273 4.483021 3.034167 30 H 6.723238 6.598606 5.263630 6.160311 4.794874 16 17 18 19 20 16 C 0.000000 17 H 1.110193 0.000000 18 H 1.109740 1.769059 0.000000 19 C 5.038673 5.815069 5.512167 0.000000 20 H 5.752647 6.408896 6.251249 1.104903 0.000000 21 H 5.326913 6.090916 5.928433 1.104449 1.771530 22 C 5.619426 6.546762 5.822922 1.562683 2.201203 23 H 6.439798 7.395624 6.678476 2.189261 2.750268 24 H 6.227989 7.100593 6.345563 2.180273 2.328156 25 C 4.892269 5.926975 4.863897 2.622157 3.487624 26 H 4.677841 5.756329 4.728654 2.924136 3.957513 27 H 5.768880 6.819489 5.583838 3.551963 4.294605 28 C 3.838186 4.811419 3.635871 3.138939 3.882545 29 H 3.153269 4.195925 2.817206 3.817853 4.683813 30 H 4.538250 5.440413 4.119100 3.976647 4.557104 21 22 23 24 25 21 H 0.000000 22 C 2.212618 0.000000 23 H 2.363987 1.103449 0.000000 24 H 3.027778 1.105832 1.772457 0.000000 25 C 3.195616 1.550388 2.174806 2.172935 0.000000 26 H 3.139022 2.169931 2.449443 3.072288 1.106006 27 H 4.117399 2.173507 2.504420 2.451617 1.103171 28 C 3.917663 2.634366 3.562197 2.943482 1.565819 29 H 4.403579 3.465999 4.271605 3.959956 2.193604 30 H 4.855271 3.250586 4.157060 3.226273 2.211491 26 27 28 29 30 26 H 0.000000 27 H 1.774185 0.000000 28 C 2.177746 2.190399 0.000000 29 H 2.295471 2.775008 1.104179 0.000000 30 H 2.998253 2.342714 1.103561 1.767999 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 -0.510538 0.465009 0.582024 2 6 0 0.859467 0.398708 0.830466 3 6 0 -1.085223 -0.748920 0.988544 4 1 0 -0.813048 -1.256339 1.909334 5 6 0 1.209498 -0.990260 0.891670 6 1 0 1.813969 -1.379675 1.697871 7 6 0 -1.254180 1.532605 -0.151575 8 1 0 -1.230925 2.473695 0.433351 9 1 0 -0.734032 1.754329 -1.106227 10 6 0 -2.708970 1.116963 -0.429963 11 1 0 -3.138167 1.753827 -1.223873 12 1 0 -3.324774 1.288989 0.473759 13 6 0 -2.790741 -0.362971 -0.833484 14 1 0 -3.826038 -0.625170 -1.115495 15 1 0 -2.168888 -0.535050 -1.733105 16 6 0 -2.309925 -1.275610 0.308322 17 1 0 -3.122918 -1.401847 1.053731 18 1 0 -2.103140 -2.292580 -0.084785 19 6 0 1.991162 1.331068 0.615111 20 1 0 2.534980 1.567746 1.547342 21 1 0 1.643114 2.293378 0.199622 22 6 0 2.941123 0.600517 -0.387809 23 1 0 3.412785 1.346863 -1.049702 24 1 0 3.757143 0.125847 0.188094 25 6 0 2.255749 -0.482557 -1.260114 26 1 0 1.567610 0.020910 -1.964552 27 1 0 3.024286 -0.987454 -1.869552 28 6 0 1.437050 -1.560587 -0.473112 29 1 0 0.504272 -1.781452 -1.021160 30 1 0 1.996941 -2.509802 -0.415136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7338334 0.6664624 0.5960368 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 416.5512405166 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000030 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903659365291E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0021 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 0.000019127 0.000088040 -0.000071399 2 6 0.000043888 0.000089329 -0.000002696 3 6 -0.000009301 -0.000120682 0.000090792 4 1 -0.000002137 0.000008168 0.000001358 5 6 -0.000034735 -0.000078562 0.000002299 6 1 -0.000013371 0.000014561 -0.000004750 7 6 -0.000009628 -0.000006537 -0.000021012 8 1 -0.000006960 -0.000008217 0.000008980 9 1 -0.000001002 0.000008756 0.000000919 10 6 0.000010081 -0.000007502 0.000016648 11 1 0.000010504 -0.000007506 -0.000008023 12 1 -0.000004225 0.000006854 -0.000009613 13 6 -0.000005029 0.000003848 0.000003431 14 1 -0.000003447 0.000004733 0.000007621 15 1 -0.000007686 -0.000003799 -0.000003754 16 6 -0.000007738 0.000017305 -0.000003652 17 1 -0.000000104 -0.000012740 -0.000001632 18 1 0.000003940 0.000008039 -0.000012036 19 6 0.000000148 0.000001457 0.000005550 20 1 0.000002094 -0.000006689 0.000002267 21 1 0.000003880 0.000001906 0.000003936 22 6 0.000003646 -0.000003296 -0.000001092 23 1 -0.000004998 -0.000001185 -0.000003080 24 1 0.000001220 0.000004585 0.000000480 25 6 0.000009393 -0.000005239 0.000010407 26 1 -0.000004563 0.000008771 0.000007962 27 1 -0.000008099 -0.000001648 -0.000010486 28 6 -0.000001168 -0.000000970 -0.000007631 29 1 0.000012217 -0.000006720 -0.000010250 30 1 0.000004055 0.000004943 0.000008457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120682 RMS 0.000025343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118594 RMS 0.000014589 Search for a saddle point. Step number 59 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01380 0.00100 0.00119 0.00234 0.00431 Eigenvalues --- 0.01099 0.01182 0.01672 0.02100 0.02307 Eigenvalues --- 0.02720 0.03017 0.03063 0.03075 0.03160 Eigenvalues --- 0.03167 0.03255 0.03367 0.03399 0.03501 Eigenvalues --- 0.03691 0.04201 0.04307 0.04400 0.04615 Eigenvalues --- 0.05499 0.06047 0.06591 0.06705 0.06850 Eigenvalues --- 0.06870 0.07105 0.07275 0.07360 0.07473 Eigenvalues --- 0.07617 0.07795 0.08038 0.08889 0.09312 Eigenvalues --- 0.09636 0.09644 0.10022 0.11313 0.12888 Eigenvalues --- 0.14147 0.15053 0.15903 0.16304 0.16981 Eigenvalues --- 0.17632 0.23213 0.24233 0.24616 0.24701 Eigenvalues --- 0.24956 0.25082 0.25381 0.25405 0.25417 Eigenvalues --- 0.25447 0.25448 0.25477 0.25541 0.26353 Eigenvalues --- 0.26392 0.27223 0.27456 0.27560 0.29488 Eigenvalues --- 0.31686 0.31897 0.33406 0.34749 0.34782 Eigenvalues --- 0.35312 0.35599 0.41498 0.41976 0.42719 Eigenvalues --- 0.49392 0.51545 0.68162 1.40908 Eigenvectors required to have negative eigenvalues: D5 D16 D7 D18 D28 1 0.36770 0.27840 0.26450 0.22286 -0.21496 D1 D30 D29 D19 D21 1 -0.21287 -0.18862 -0.18733 -0.18293 -0.17880 RFO step: Lambda0=6.169230605D-08 Lambda=-3.09705293D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127576 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 0.00001 0.00000 0.00009 0.00009 2.63423 R2 2.65178 0.00012 0.00000 0.00011 0.00011 2.65189 R3 2.82255 0.00000 0.00000 0.00000 0.00000 2.82256 R4 2.70930 0.00004 0.00000 0.00003 0.00003 2.70933 R5 2.80063 -0.00001 0.00000 0.00001 0.00001 2.80064 R6 2.05225 0.00000 0.00000 -0.00003 -0.00003 2.05222 R7 2.82828 0.00001 0.00000 0.00000 0.00000 2.82828 R8 2.04142 -0.00001 0.00000 -0.00003 -0.00003 2.04139 R9 2.82808 0.00001 0.00000 0.00008 0.00008 2.82816 R10 2.09438 0.00000 0.00000 0.00000 0.00000 2.09439 R11 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09672 R12 2.90715 0.00000 0.00000 -0.00004 -0.00004 2.90712 R13 2.08736 0.00000 0.00000 0.00001 0.00001 2.08736 R14 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 R15 2.90288 -0.00001 0.00000 -0.00005 -0.00005 2.90283 R16 2.08737 0.00000 0.00000 0.00001 0.00001 2.08738 R17 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R18 2.90785 0.00000 0.00000 -0.00001 -0.00001 2.90785 R19 2.09796 0.00000 0.00000 -0.00002 -0.00002 2.09794 R20 2.09710 0.00000 0.00000 0.00003 0.00003 2.09714 R21 2.08796 0.00000 0.00000 0.00000 0.00000 2.08797 R22 2.08711 0.00000 0.00000 -0.00004 -0.00004 2.08707 R23 2.95304 0.00000 0.00000 0.00007 0.00007 2.95311 R24 2.08522 0.00000 0.00000 -0.00002 -0.00002 2.08520 R25 2.08972 0.00000 0.00000 -0.00002 -0.00002 2.08970 R26 2.92981 0.00000 0.00000 -0.00002 -0.00002 2.92979 R27 2.09005 0.00000 0.00000 0.00004 0.00004 2.09009 R28 2.08469 0.00000 0.00000 -0.00003 -0.00003 2.08466 R29 2.95897 0.00000 0.00000 -0.00005 -0.00005 2.95892 R30 2.08660 0.00000 0.00000 -0.00004 -0.00004 2.08656 R31 2.08543 0.00000 0.00000 0.00004 0.00004 2.08546 A1 1.88570 -0.00005 0.00000 0.00006 0.00006 1.88576 A2 2.22795 0.00005 0.00000 0.00002 0.00002 2.22797 A3 2.16122 0.00000 0.00000 -0.00007 -0.00007 2.16115 A4 1.86883 -0.00008 0.00000 0.00004 0.00004 1.86887 A5 2.33878 0.00006 0.00000 -0.00014 -0.00014 2.33864 A6 2.01446 0.00002 0.00000 -0.00005 -0.00005 2.01441 A7 2.14979 0.00001 0.00000 0.00001 0.00001 2.14980 A8 2.10352 -0.00003 0.00000 -0.00004 -0.00004 2.10348 A9 2.01087 0.00002 0.00000 0.00010 0.00010 2.01097 A10 2.11496 -0.00001 0.00000 -0.00009 -0.00009 2.11487 A11 1.94700 -0.00001 0.00000 0.00010 0.00010 1.94710 A12 2.04668 0.00001 0.00000 -0.00007 -0.00007 2.04661 A13 1.91481 0.00000 0.00000 -0.00003 -0.00003 1.91478 A14 1.90924 0.00000 0.00000 0.00003 0.00003 1.90927 A15 1.94613 0.00000 0.00000 -0.00002 -0.00002 1.94610 A16 1.84894 0.00000 0.00000 0.00002 0.00002 1.84896 A17 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A18 1.91943 0.00000 0.00000 0.00005 0.00005 1.91948 A19 1.91956 -0.00001 0.00000 0.00000 0.00000 1.91956 A20 1.91381 0.00000 0.00000 -0.00001 -0.00001 1.91380 A21 1.93710 0.00001 0.00000 0.00002 0.00002 1.93712 A22 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A23 1.92408 -0.00001 0.00000 -0.00003 -0.00003 1.92405 A24 1.91191 0.00000 0.00000 0.00001 0.00001 1.91192 A25 1.92372 0.00000 0.00000 -0.00005 -0.00005 1.92367 A26 1.91060 -0.00001 0.00000 0.00000 0.00000 1.91061 A27 1.93890 0.00001 0.00000 0.00009 0.00009 1.93899 A28 1.85679 0.00000 0.00000 -0.00001 -0.00001 1.85678 A29 1.91934 -0.00001 0.00000 -0.00003 -0.00003 1.91931 A30 1.91269 0.00000 0.00000 -0.00001 -0.00001 1.91268 A31 1.96516 0.00001 0.00000 0.00015 0.00015 1.96530 A32 1.91144 0.00000 0.00000 0.00010 0.00010 1.91153 A33 1.90817 0.00000 0.00000 -0.00018 -0.00018 1.90799 A34 1.91435 0.00000 0.00000 0.00005 0.00005 1.91439 A35 1.91653 -0.00001 0.00000 -0.00012 -0.00012 1.91641 A36 1.84428 0.00000 0.00000 0.00000 0.00000 1.84429 A37 1.96925 0.00000 0.00000 -0.00005 -0.00005 1.96920 A38 1.94139 0.00000 0.00000 0.00016 0.00016 1.94155 A39 1.83729 -0.00001 0.00000 -0.00016 -0.00016 1.83713 A40 1.86071 0.00000 0.00000 0.00003 0.00003 1.86074 A41 1.92030 0.00000 0.00000 -0.00003 -0.00003 1.92028 A42 1.93635 0.00000 0.00000 0.00005 0.00005 1.93640 A43 1.90563 0.00000 0.00000 0.00004 0.00004 1.90567 A44 1.89127 0.00000 0.00000 0.00002 0.00002 1.89129 A45 2.00308 0.00000 0.00000 -0.00018 -0.00018 2.00290 A46 1.86220 0.00000 0.00000 0.00004 0.00004 1.86224 A47 1.90072 0.00000 0.00000 0.00003 0.00003 1.90075 A48 1.89585 0.00000 0.00000 0.00007 0.00007 1.89593 A49 1.89167 -0.00001 0.00000 -0.00009 -0.00009 1.89159 A50 1.89925 0.00000 0.00000 0.00018 0.00018 1.89943 A51 2.01452 0.00002 0.00000 -0.00015 -0.00015 2.01437 A52 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A53 1.88411 0.00000 0.00000 -0.00003 -0.00003 1.88408 A54 1.90373 -0.00001 0.00000 0.00010 0.00010 1.90383 A55 1.84989 0.00000 0.00000 0.00007 0.00006 1.84995 A56 1.98277 0.00001 0.00000 0.00019 0.00019 1.98296 A57 1.93588 0.00000 0.00000 -0.00025 -0.00025 1.93563 A58 1.90704 -0.00001 0.00000 0.00006 0.00006 1.90710 A59 1.93191 0.00001 0.00000 -0.00006 -0.00006 1.93186 A60 1.85732 0.00000 0.00000 -0.00001 -0.00001 1.85731 D1 0.38780 0.00001 0.00000 0.00014 0.00014 0.38794 D2 3.12909 0.00001 0.00000 -0.00032 -0.00032 3.12877 D3 -2.61845 0.00001 0.00000 0.00010 0.00010 -2.61835 D4 0.12283 0.00001 0.00000 -0.00036 -0.00036 0.12247 D5 0.73735 -0.00001 0.00000 -0.00013 -0.00013 0.73721 D6 -2.62259 -0.00001 0.00000 0.00030 0.00030 -2.62229 D7 -2.53320 0.00000 0.00000 -0.00008 -0.00008 -2.53328 D8 0.39005 -0.00001 0.00000 0.00035 0.00035 0.39040 D9 -1.18521 0.00000 0.00000 0.00031 0.00031 -1.18490 D10 0.83596 0.00000 0.00000 0.00033 0.00033 0.83630 D11 2.96293 0.00000 0.00000 0.00041 0.00041 2.96334 D12 2.11144 0.00000 0.00000 0.00026 0.00026 2.11169 D13 -2.15058 0.00000 0.00000 0.00028 0.00028 -2.15030 D14 -0.02361 0.00000 0.00000 0.00035 0.00035 -0.02326 D15 -2.30523 0.00002 0.00000 -0.00049 -0.00049 -2.30571 D16 1.45485 0.00003 0.00000 -0.00038 -0.00038 1.45447 D17 1.15194 0.00000 0.00000 -0.00010 -0.00010 1.15184 D18 -1.37117 0.00001 0.00000 0.00001 0.00001 -1.37116 D19 2.13478 0.00001 0.00000 0.00192 0.00192 2.13670 D20 0.04462 0.00001 0.00000 0.00180 0.00180 0.04642 D21 -2.05394 0.00001 0.00000 0.00175 0.00175 -2.05219 D22 -1.43195 0.00000 0.00000 0.00144 0.00144 -1.43051 D23 2.76107 0.00000 0.00000 0.00132 0.00132 2.76240 D24 0.66251 0.00000 0.00000 0.00127 0.00127 0.66378 D25 0.01588 0.00000 0.00000 -0.00093 -0.00093 0.01494 D26 -2.11894 0.00000 0.00000 -0.00116 -0.00116 -2.12010 D27 2.15116 0.00000 0.00000 -0.00112 -0.00112 2.15003 D28 2.95570 -0.00001 0.00000 -0.00054 -0.00054 2.95516 D29 0.82089 -0.00001 0.00000 -0.00077 -0.00077 0.82011 D30 -1.19220 -0.00001 0.00000 -0.00073 -0.00073 -1.19294 D31 0.73707 -0.00001 0.00000 -0.00179 -0.00179 0.73528 D32 -1.35707 -0.00001 0.00000 -0.00202 -0.00202 -1.35909 D33 2.83494 -0.00001 0.00000 -0.00196 -0.00196 2.83298 D34 -1.81247 0.00000 0.00000 -0.00167 -0.00167 -1.81415 D35 2.37657 0.00001 0.00000 -0.00190 -0.00190 2.37466 D36 0.28540 0.00000 0.00000 -0.00184 -0.00184 0.28356 D37 -2.83388 0.00001 0.00000 -0.00040 -0.00040 -2.83428 D38 1.41470 0.00001 0.00000 -0.00041 -0.00041 1.41429 D39 -0.70000 0.00000 0.00000 -0.00043 -0.00043 -0.70042 D40 1.31886 0.00001 0.00000 -0.00031 -0.00031 1.31854 D41 -0.71575 0.00001 0.00000 -0.00032 -0.00032 -0.71607 D42 -2.83045 0.00000 0.00000 -0.00034 -0.00034 -2.83078 D43 -0.71281 0.00001 0.00000 -0.00035 -0.00035 -0.71316 D44 -2.74742 0.00001 0.00000 -0.00035 -0.00035 -2.74777 D45 1.42107 0.00000 0.00000 -0.00037 -0.00037 1.42070 D46 -3.05546 0.00000 0.00000 -0.00018 -0.00018 -3.05564 D47 -1.01892 0.00000 0.00000 -0.00022 -0.00022 -1.01914 D48 1.09578 0.00000 0.00000 -0.00017 -0.00017 1.09561 D49 -0.92421 0.00000 0.00000 -0.00018 -0.00018 -0.92440 D50 1.11233 0.00000 0.00000 -0.00022 -0.00022 1.11211 D51 -3.05615 0.00000 0.00000 -0.00017 -0.00017 -3.05633 D52 1.11192 0.00000 0.00000 -0.00019 -0.00019 1.11172 D53 -3.13473 -0.00001 0.00000 -0.00023 -0.00023 -3.13496 D54 -1.02003 0.00000 0.00000 -0.00018 -0.00018 -1.02021 D55 -0.73287 0.00001 0.00000 0.00083 0.00083 -0.73204 D56 1.40031 0.00001 0.00000 0.00109 0.00109 1.40139 D57 -2.86343 0.00000 0.00000 0.00105 0.00105 -2.86238 D58 -2.86736 0.00000 0.00000 0.00086 0.00086 -2.86650 D59 -0.73418 0.00001 0.00000 0.00111 0.00111 -0.73307 D60 1.28527 0.00000 0.00000 0.00108 0.00108 1.28635 D61 1.38061 0.00001 0.00000 0.00089 0.00089 1.38150 D62 -2.76940 0.00001 0.00000 0.00115 0.00115 -2.76825 D63 -0.74995 0.00000 0.00000 0.00111 0.00111 -0.74884 D64 2.54267 0.00000 0.00000 -0.00084 -0.00084 2.54183 D65 -1.71857 0.00000 0.00000 -0.00076 -0.00076 -1.71933 D66 0.40345 0.00000 0.00000 -0.00078 -0.00078 0.40267 D67 -1.61398 0.00000 0.00000 -0.00101 -0.00101 -1.61499 D68 0.40797 0.00000 0.00000 -0.00094 -0.00094 0.40703 D69 2.52999 0.00000 0.00000 -0.00095 -0.00095 2.52903 D70 0.44078 0.00000 0.00000 -0.00096 -0.00096 0.43983 D71 2.46273 0.00000 0.00000 -0.00088 -0.00088 2.46185 D72 -1.69844 0.00000 0.00000 -0.00090 -0.00090 -1.69933 D73 1.19729 0.00000 0.00000 -0.00118 -0.00118 1.19611 D74 -3.06389 -0.00001 0.00000 -0.00113 -0.00113 -3.06502 D75 -0.91755 0.00000 0.00000 -0.00097 -0.00097 -0.91852 D76 -0.94458 0.00000 0.00000 -0.00113 -0.00113 -0.94570 D77 1.07742 0.00000 0.00000 -0.00108 -0.00108 1.07635 D78 -3.05942 0.00000 0.00000 -0.00091 -0.00091 -3.06033 D79 -2.96637 0.00000 0.00000 -0.00123 -0.00123 -2.96760 D80 -0.94437 0.00000 0.00000 -0.00118 -0.00118 -0.94555 D81 1.20197 0.00000 0.00000 -0.00102 -0.00102 1.20096 D82 0.29633 0.00000 0.00000 0.00210 0.00210 0.29843 D83 2.43923 0.00000 0.00000 0.00240 0.00240 2.44163 D84 -1.80412 0.00000 0.00000 0.00240 0.00240 -1.80173 D85 -1.82260 0.00000 0.00000 0.00234 0.00234 -1.82026 D86 0.32030 0.00001 0.00000 0.00264 0.00264 0.32295 D87 2.36014 0.00001 0.00000 0.00264 0.00264 2.36277 D88 2.44029 0.00000 0.00000 0.00231 0.00231 2.44260 D89 -1.69999 0.00001 0.00000 0.00260 0.00260 -1.69739 D90 0.33984 0.00001 0.00000 0.00260 0.00260 0.34244 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007346 0.001800 NO RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-1.240093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625305 0.327992 0.532842 2 6 0 0.719799 0.400130 0.891531 3 6 0 -1.144298 -0.876546 1.031886 4 1 0 -0.915962 -1.256500 2.023283 5 6 0 1.161935 -0.940970 1.139543 6 1 0 1.722188 -1.189543 2.029084 7 6 0 -1.378221 1.245279 -0.374152 8 1 0 -1.472037 2.243628 0.097901 9 1 0 -0.795987 1.402155 -1.305528 10 6 0 -2.770684 0.685786 -0.712718 11 1 0 -3.175430 1.195326 -1.605275 12 1 0 -3.471635 0.905412 0.115505 13 6 0 -2.711944 -0.831118 -0.947654 14 1 0 -3.698270 -1.205131 -1.275385 15 1 0 -2.005504 -1.049840 -1.771505 16 6 0 -2.265473 -1.571810 0.325077 17 1 0 -3.127746 -1.681967 1.015622 18 1 0 -1.952972 -2.605295 0.068538 19 6 0 1.796061 1.391553 0.656665 20 1 0 2.241407 1.770909 1.593988 21 1 0 1.416433 2.271983 0.108495 22 6 0 2.876571 0.634920 -0.181244 23 1 0 3.347114 1.340090 -0.887576 24 1 0 3.673528 0.293417 0.505107 25 6 0 2.345807 -0.588675 -0.971676 26 1 0 1.683624 -0.222285 -1.778251 27 1 0 3.196467 -1.092986 -1.460553 28 6 0 1.544818 -1.637240 -0.128689 29 1 0 0.680365 -1.993286 -0.716158 30 1 0 2.165938 -2.524887 0.081507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393975 0.000000 3 C 1.403321 2.263727 0.000000 4 H 2.194655 2.588629 1.085989 0.000000 5 C 2.274330 1.433717 2.309643 2.279958 0.000000 6 H 3.170548 2.196786 3.051083 2.639005 1.080256 7 C 1.493632 2.591894 2.556131 3.495752 3.677411 8 H 2.139109 2.971948 3.273411 4.033263 4.261982 9 H 2.136016 2.851093 3.282881 4.261904 3.911786 10 C 2.506409 3.852101 2.851255 3.833819 4.641411 11 H 3.439032 4.694590 3.920811 4.927786 5.559723 12 H 2.934140 4.292510 3.071095 3.852914 5.091930 13 C 2.808819 4.083556 2.525500 3.497566 4.401749 14 H 3.881142 5.176072 3.457491 4.315680 5.433530 15 H 3.018838 4.076941 2.937807 3.953508 4.303339 16 C 2.518444 3.622328 1.496664 2.191918 3.578888 17 H 3.245801 4.376543 2.140802 2.467467 4.354974 18 H 3.253068 4.105314 2.137888 2.591461 3.690485 19 C 2.647548 1.482033 3.732395 4.029255 2.464944 20 H 3.380249 2.165126 4.334510 4.395279 2.953991 21 H 2.850941 2.145291 4.162118 4.642916 3.383917 22 C 3.587097 2.420256 4.463586 4.777103 2.677291 23 H 4.338438 3.309309 5.363822 5.778338 3.753326 24 H 4.299062 2.980810 4.985756 5.076467 2.869551 25 C 3.454180 2.663302 4.034596 4.478270 2.445999 26 H 3.312870 2.905872 4.040058 4.720075 3.049950 27 H 4.538584 3.727677 5.010123 5.392209 3.304986 28 C 3.001532 2.423300 3.026042 3.291106 1.496598 29 H 2.941616 2.883515 2.762637 3.255096 2.186986 30 H 4.016673 3.362021 3.818103 3.857124 2.153197 6 7 8 9 10 6 H 0.000000 7 C 4.616972 0.000000 8 H 5.071409 1.108303 0.000000 9 H 4.917087 1.109535 1.770518 0.000000 10 C 5.587506 1.538380 2.184137 2.182668 0.000000 11 H 6.548497 2.179017 2.627031 2.407150 1.104585 12 H 5.918312 2.176616 2.406143 3.070046 1.107032 13 C 5.352659 2.533603 3.476293 2.964199 1.536113 14 H 6.348316 3.492758 4.328506 3.901551 2.180041 15 H 5.325381 2.759284 3.824421 2.773508 2.172310 16 C 4.353298 3.035149 3.903679 3.696313 2.535547 17 H 4.979101 3.682537 4.358197 4.509618 2.953118 18 H 4.399420 3.918321 4.872803 4.391621 3.479975 19 C 2.924217 3.340665 3.423260 3.251004 4.819593 20 H 3.036967 4.153501 4.031303 4.215322 5.623116 21 H 3.970428 3.016150 2.888629 2.766020 4.552182 22 C 3.089792 4.302675 4.645025 3.916676 5.672437 23 H 4.188834 4.754091 5.001176 4.164591 6.155172 24 H 2.886071 5.215296 5.517788 4.948159 6.570002 25 C 3.123219 4.193901 4.872563 3.734399 5.279185 26 H 3.928470 3.674252 4.422541 3.001790 4.669134 27 H 3.789510 5.251240 5.946150 4.710568 6.271378 28 C 2.210854 4.112581 4.920761 4.012760 4.935696 29 H 3.044298 3.852668 4.821510 3.749133 4.368888 30 H 2.402731 5.194501 5.997822 5.110629 5.942176 11 12 13 14 15 11 H 0.000000 12 H 1.769992 0.000000 13 C 2.180312 2.173240 0.000000 14 H 2.478787 2.537781 1.104596 0.000000 15 H 2.537149 3.087614 1.107081 1.770793 0.000000 16 C 3.494470 2.763219 1.538767 2.179184 2.176165 17 H 3.892324 2.760978 2.179744 2.408648 3.070357 18 H 4.329061 3.825390 2.180914 2.610106 2.409971 19 C 5.465400 5.317688 5.276003 6.376775 5.129162 20 H 6.317333 5.964381 6.145419 7.236704 6.108962 21 H 5.018107 5.075507 5.271450 6.337636 5.126262 22 C 6.242486 6.360892 5.828221 6.914584 5.403888 23 H 6.563507 6.905827 6.436609 7.501065 5.928205 24 H 7.223253 7.181900 6.644498 7.730408 6.264081 25 C 5.836794 6.103843 5.063616 6.083019 4.448181 26 H 5.064577 5.606666 4.514597 5.493964 3.780814 27 H 6.771882 7.137306 5.936410 6.898134 5.211435 28 C 5.699515 5.629344 4.409145 5.384385 3.955840 29 H 5.081823 5.131590 3.593325 4.484012 3.036073 30 H 6.724242 6.599268 5.265146 6.162130 4.796910 16 17 18 19 20 16 C 0.000000 17 H 1.110181 0.000000 18 H 1.109757 1.769067 0.000000 19 C 5.038603 5.815432 5.511437 0.000000 20 H 5.752901 6.409732 6.250678 1.104906 0.000000 21 H 5.327108 6.091483 5.928096 1.104429 1.771537 22 C 5.618419 6.546166 5.821158 1.562719 2.201216 23 H 6.438231 7.394512 6.676161 2.189314 2.750700 24 H 6.227617 7.100712 6.344339 2.180312 2.328006 25 C 4.889992 5.924899 4.860895 2.622026 3.487286 26 H 4.673390 5.752015 4.723791 2.923343 3.956758 27 H 5.766327 6.817185 5.580495 3.551998 4.294677 28 C 3.837772 4.810853 3.634634 3.139028 3.881795 29 H 3.152741 4.194961 2.815097 3.819235 4.684313 30 H 4.539282 5.441156 4.119716 3.975692 4.554905 21 22 23 24 25 21 H 0.000000 22 C 2.212674 0.000000 23 H 2.363918 1.103440 0.000000 24 H 3.027623 1.105822 1.772467 0.000000 25 C 3.195915 1.550380 2.174816 2.172975 0.000000 26 H 3.138881 2.169874 2.449799 3.072360 1.106026 27 H 4.117456 2.173620 2.504168 2.452248 1.103155 28 C 3.918515 2.634206 3.562117 2.942880 1.565790 29 H 4.406174 3.466543 4.272275 3.959738 2.193608 30 H 4.855146 3.249372 4.156001 3.224144 2.211439 26 27 28 29 30 26 H 0.000000 27 H 1.774189 0.000000 28 C 2.177711 2.190438 0.000000 29 H 2.295869 2.774064 1.104159 0.000000 30 H 2.998884 2.343134 1.103580 1.767992 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 -0.510136 0.464772 0.582394 2 6 0 0.859862 0.398276 0.831092 3 6 0 -1.085118 -0.749211 0.988536 4 1 0 -0.813145 -1.256941 1.909194 5 6 0 1.209827 -0.990743 0.891878 6 1 0 1.814491 -1.380286 1.697850 7 6 0 -1.253560 1.532616 -0.151069 8 1 0 -1.230041 2.473627 0.433977 9 1 0 -0.733432 1.754319 -1.105733 10 6 0 -2.708470 1.117366 -0.429305 11 1 0 -3.137732 1.754649 -1.222849 12 1 0 -3.324034 1.289118 0.474632 13 6 0 -2.790634 -0.362346 -0.833469 14 1 0 -3.826110 -0.624200 -1.115169 15 1 0 -2.169209 -0.534102 -1.733445 16 6 0 -2.309534 -1.275698 0.307642 17 1 0 -3.122592 -1.403128 1.052761 18 1 0 -2.102097 -2.292177 -0.086440 19 6 0 1.991619 1.330575 0.615767 20 1 0 2.536486 1.565790 1.547759 21 1 0 1.643609 2.293551 0.201847 22 6 0 2.940250 0.600757 -0.389001 23 1 0 3.410885 1.347543 -1.051114 24 1 0 3.757112 0.125755 0.185414 25 6 0 2.253493 -0.481732 -1.260929 26 1 0 1.563393 0.022211 -1.963137 27 1 0 3.020762 -0.985589 -1.872795 28 6 0 1.437153 -1.560879 -0.473066 29 1 0 0.504398 -1.783546 -1.020383 30 1 0 1.998747 -2.509115 -0.415184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334301 0.6666513 0.5962216 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 416.5638512148 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000099 0.000026 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) = 0.903657894398E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0021 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 0.000004528 0.000016145 -0.000029387 2 6 0.000019246 0.000038356 -0.000006603 3 6 0.000012092 -0.000041868 0.000035465 4 1 0.000002789 0.000006889 -0.000000944 5 6 -0.000020792 -0.000031538 -0.000013920 6 1 -0.000017006 0.000008142 0.000004374 7 6 -0.000000606 -0.000005134 -0.000008726 8 1 -0.000003973 -0.000005049 0.000007368 9 1 -0.000001835 0.000007479 0.000000576 10 6 0.000004514 -0.000000106 0.000011615 11 1 0.000009788 -0.000005173 -0.000007279 12 1 -0.000005436 0.000006759 -0.000007875 13 6 -0.000005134 -0.000000448 0.000003579 14 1 -0.000002358 0.000001687 0.000006321 15 1 -0.000005893 -0.000002476 -0.000004324 16 6 -0.000001608 0.000009633 0.000007604 17 1 0.000000227 -0.000007395 -0.000000828 18 1 -0.000000868 0.000002541 -0.000007133 19 6 0.000000472 0.000000778 0.000010004 20 1 0.000000359 -0.000003284 0.000000970 21 1 0.000002289 0.000001208 0.000001660 22 6 0.000001720 -0.000003142 0.000001705 23 1 -0.000005021 0.000000621 -0.000002347 24 1 0.000002256 0.000002950 -0.000001457 25 6 0.000006570 -0.000003577 0.000005017 26 1 -0.000000622 0.000004314 0.000002566 27 1 -0.000003599 -0.000001943 -0.000003679 28 6 -0.000001260 0.000003646 -0.000000222 29 1 0.000007949 -0.000001776 -0.000008519 30 1 0.000001207 0.000001760 0.000004418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041868 RMS 0.000010477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059641 RMS 0.000009109 Search for a saddle point. Step number 60 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01277 0.00102 0.00126 0.00215 0.00426 Eigenvalues --- 0.01088 0.01178 0.01671 0.02096 0.02301 Eigenvalues --- 0.02715 0.03015 0.03063 0.03074 0.03159 Eigenvalues --- 0.03167 0.03251 0.03366 0.03397 0.03501 Eigenvalues --- 0.03691 0.04199 0.04308 0.04398 0.04613 Eigenvalues --- 0.05498 0.06048 0.06591 0.06705 0.06850 Eigenvalues --- 0.06870 0.07105 0.07274 0.07360 0.07473 Eigenvalues --- 0.07617 0.07797 0.08040 0.08890 0.09311 Eigenvalues --- 0.09636 0.09645 0.10024 0.11315 0.12880 Eigenvalues --- 0.14160 0.15053 0.15899 0.16290 0.16982 Eigenvalues --- 0.17629 0.23205 0.24236 0.24612 0.24700 Eigenvalues --- 0.24948 0.25082 0.25381 0.25405 0.25417 Eigenvalues --- 0.25447 0.25448 0.25477 0.25540 0.26353 Eigenvalues --- 0.26392 0.27224 0.27456 0.27560 0.29443 Eigenvalues --- 0.31684 0.31894 0.33400 0.34749 0.34781 Eigenvalues --- 0.35314 0.35599 0.41498 0.41976 0.42746 Eigenvalues --- 0.49391 0.51559 0.68156 1.40794 Eigenvectors required to have negative eigenvalues: D5 D16 D7 D18 D1 1 0.37366 0.27854 0.27405 0.22369 -0.21849 D28 D30 D29 D11 D19 1 -0.21742 -0.19156 -0.19016 -0.16800 -0.16652 RFO step: Lambda0=1.359109031D-08 Lambda=-6.38768399D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042537 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 -0.00001 0.00000 0.00006 0.00006 2.63429 R2 2.65189 0.00003 0.00000 -0.00001 -0.00001 2.65188 R3 2.82256 0.00000 0.00000 -0.00001 -0.00001 2.82254 R4 2.70933 0.00001 0.00000 -0.00002 -0.00002 2.70931 R5 2.80064 0.00000 0.00000 -0.00002 -0.00002 2.80061 R6 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R7 2.82828 0.00000 0.00000 0.00000 0.00000 2.82828 R8 2.04139 -0.00001 0.00000 -0.00002 -0.00002 2.04137 R9 2.82816 0.00000 0.00000 0.00001 0.00001 2.82817 R10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 R11 2.09672 0.00000 0.00000 0.00000 0.00000 2.09671 R12 2.90712 0.00000 0.00000 -0.00002 -0.00002 2.90710 R13 2.08736 0.00000 0.00000 0.00001 0.00001 2.08737 R14 2.09199 0.00000 0.00000 -0.00001 -0.00001 2.09198 R15 2.90283 0.00000 0.00000 -0.00001 -0.00001 2.90282 R16 2.08738 0.00000 0.00000 0.00001 0.00001 2.08739 R17 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R18 2.90785 0.00000 0.00000 0.00000 0.00000 2.90785 R19 2.09794 0.00000 0.00000 -0.00001 -0.00001 2.09793 R20 2.09714 0.00000 0.00000 0.00001 0.00001 2.09715 R21 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 R22 2.08707 0.00000 0.00000 -0.00002 -0.00002 2.08705 R23 2.95311 0.00000 0.00000 0.00004 0.00004 2.95315 R24 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 R25 2.08970 0.00000 0.00000 -0.00002 -0.00002 2.08969 R26 2.92979 0.00000 0.00000 0.00000 0.00000 2.92980 R27 2.09009 0.00000 0.00000 0.00001 0.00001 2.09010 R28 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 R29 2.95892 0.00000 0.00000 -0.00001 -0.00001 2.95890 R30 2.08656 0.00000 0.00000 -0.00001 -0.00001 2.08655 R31 2.08546 0.00000 0.00000 0.00001 0.00001 2.08548 A1 1.88576 -0.00004 0.00000 0.00000 0.00000 1.88576 A2 2.22797 0.00004 0.00000 0.00001 0.00001 2.22798 A3 2.16115 0.00001 0.00000 0.00000 0.00000 2.16116 A4 1.86887 -0.00006 0.00000 -0.00002 -0.00002 1.86885 A5 2.33864 0.00005 0.00000 0.00004 0.00004 2.33868 A6 2.01441 0.00001 0.00000 -0.00004 -0.00004 2.01438 A7 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A8 2.10348 -0.00001 0.00000 0.00002 0.00002 2.10349 A9 2.01097 0.00001 0.00000 0.00000 0.00000 2.01097 A10 2.11487 -0.00001 0.00000 0.00001 0.00001 2.11488 A11 1.94710 0.00000 0.00000 -0.00001 -0.00001 1.94709 A12 2.04661 0.00001 0.00000 0.00005 0.00005 2.04666 A13 1.91478 0.00000 0.00000 -0.00002 -0.00002 1.91476 A14 1.90927 0.00000 0.00000 0.00002 0.00002 1.90929 A15 1.94610 -0.00001 0.00000 -0.00001 -0.00001 1.94610 A16 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A17 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A18 1.91948 0.00000 0.00000 0.00002 0.00002 1.91950 A19 1.91956 0.00000 0.00000 -0.00002 -0.00002 1.91953 A20 1.91380 0.00000 0.00000 0.00002 0.00002 1.91382 A21 1.93712 0.00001 0.00000 0.00002 0.00002 1.93714 A22 1.85564 0.00000 0.00000 0.00001 0.00001 1.85565 A23 1.92405 0.00000 0.00000 -0.00004 -0.00004 1.92401 A24 1.91192 0.00000 0.00000 0.00002 0.00002 1.91194 A25 1.92367 0.00000 0.00000 -0.00003 -0.00003 1.92364 A26 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A27 1.93899 0.00001 0.00000 0.00008 0.00008 1.93907 A28 1.85678 0.00000 0.00000 -0.00001 -0.00001 1.85677 A29 1.91931 0.00000 0.00000 -0.00003 -0.00003 1.91928 A30 1.91268 0.00000 0.00000 0.00000 0.00000 1.91267 A31 1.96530 0.00000 0.00000 0.00007 0.00007 1.96537 A32 1.91153 0.00000 0.00000 0.00002 0.00002 1.91156 A33 1.90799 0.00001 0.00000 -0.00006 -0.00006 1.90793 A34 1.91439 0.00000 0.00000 0.00001 0.00001 1.91441 A35 1.91641 -0.00001 0.00000 -0.00005 -0.00005 1.91636 A36 1.84429 0.00000 0.00000 0.00000 0.00000 1.84429 A37 1.96920 0.00000 0.00000 -0.00005 -0.00005 1.96915 A38 1.94155 0.00000 0.00000 0.00009 0.00009 1.94164 A39 1.83713 0.00000 0.00000 -0.00005 -0.00005 1.83708 A40 1.86074 0.00000 0.00000 0.00001 0.00001 1.86075 A41 1.92028 0.00000 0.00000 -0.00002 -0.00002 1.92026 A42 1.93640 0.00000 0.00000 0.00002 0.00002 1.93642 A43 1.90567 0.00000 0.00000 -0.00004 -0.00004 1.90563 A44 1.89129 0.00000 0.00000 0.00002 0.00002 1.89131 A45 2.00290 0.00000 0.00000 0.00001 0.00001 2.00291 A46 1.86224 0.00000 0.00000 0.00002 0.00002 1.86226 A47 1.90075 0.00000 0.00000 -0.00005 -0.00005 1.90070 A48 1.89593 0.00000 0.00000 0.00004 0.00004 1.89597 A49 1.89159 0.00000 0.00000 -0.00006 -0.00006 1.89153 A50 1.89943 0.00000 0.00000 0.00004 0.00004 1.89946 A51 2.01437 0.00001 0.00000 0.00004 0.00004 2.01440 A52 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A53 1.88408 0.00000 0.00000 -0.00002 -0.00002 1.88406 A54 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A55 1.84995 0.00000 0.00000 0.00002 0.00002 1.84997 A56 1.98296 0.00001 0.00000 0.00006 0.00006 1.98302 A57 1.93563 0.00000 0.00000 -0.00008 -0.00008 1.93555 A58 1.90710 -0.00001 0.00000 -0.00001 -0.00001 1.90709 A59 1.93186 0.00000 0.00000 -0.00001 -0.00001 1.93184 A60 1.85731 0.00000 0.00000 0.00001 0.00001 1.85733 D1 0.38794 0.00001 0.00000 0.00022 0.00022 0.38816 D2 3.12877 0.00002 0.00000 0.00016 0.00016 3.12893 D3 -2.61835 0.00000 0.00000 0.00013 0.00013 -2.61822 D4 0.12247 0.00001 0.00000 0.00007 0.00007 0.12255 D5 0.73721 -0.00001 0.00000 -0.00021 -0.00021 0.73700 D6 -2.62229 -0.00002 0.00000 -0.00015 -0.00015 -2.62244 D7 -2.53328 0.00000 0.00000 -0.00013 -0.00013 -2.53341 D8 0.39040 -0.00001 0.00000 -0.00006 -0.00006 0.39034 D9 -1.18490 0.00000 0.00000 0.00041 0.00041 -1.18448 D10 0.83630 0.00000 0.00000 0.00042 0.00042 0.83671 D11 2.96334 0.00001 0.00000 0.00045 0.00045 2.96378 D12 2.11169 0.00000 0.00000 0.00031 0.00031 2.11200 D13 -2.15030 0.00000 0.00000 0.00032 0.00032 -2.14998 D14 -0.02326 0.00000 0.00000 0.00034 0.00034 -0.02291 D15 -2.30571 0.00002 0.00000 -0.00008 -0.00008 -2.30580 D16 1.45447 0.00003 0.00000 -0.00017 -0.00017 1.45430 D17 1.15184 0.00000 0.00000 -0.00005 -0.00005 1.15179 D18 -1.37116 0.00001 0.00000 -0.00014 -0.00014 -1.37130 D19 2.13670 0.00000 0.00000 0.00076 0.00076 2.13746 D20 0.04642 0.00000 0.00000 0.00072 0.00072 0.04715 D21 -2.05219 0.00000 0.00000 0.00068 0.00068 -2.05151 D22 -1.43051 0.00000 0.00000 0.00071 0.00071 -1.42980 D23 2.76240 0.00000 0.00000 0.00067 0.00067 2.76306 D24 0.66378 0.00000 0.00000 0.00062 0.00062 0.66441 D25 0.01494 0.00000 0.00000 -0.00034 -0.00034 0.01460 D26 -2.12010 0.00000 0.00000 -0.00043 -0.00043 -2.12053 D27 2.15003 0.00000 0.00000 -0.00041 -0.00041 2.14963 D28 2.95516 0.00000 0.00000 -0.00028 -0.00028 2.95488 D29 0.82011 -0.00001 0.00000 -0.00036 -0.00036 0.81975 D30 -1.19294 -0.00001 0.00000 -0.00034 -0.00034 -1.19328 D31 0.73528 -0.00001 0.00000 -0.00043 -0.00043 0.73486 D32 -1.35909 0.00000 0.00000 -0.00047 -0.00047 -1.35956 D33 2.83298 -0.00001 0.00000 -0.00047 -0.00047 2.83251 D34 -1.81415 0.00000 0.00000 -0.00050 -0.00050 -1.81464 D35 2.37466 0.00001 0.00000 -0.00054 -0.00054 2.37413 D36 0.28356 0.00000 0.00000 -0.00054 -0.00054 0.28301 D37 -2.83428 0.00000 0.00000 -0.00017 -0.00017 -2.83445 D38 1.41429 0.00000 0.00000 -0.00017 -0.00017 1.41412 D39 -0.70042 0.00000 0.00000 -0.00022 -0.00022 -0.70065 D40 1.31854 0.00001 0.00000 -0.00013 -0.00013 1.31841 D41 -0.71607 0.00001 0.00000 -0.00014 -0.00014 -0.71621 D42 -2.83078 0.00001 0.00000 -0.00019 -0.00019 -2.83097 D43 -0.71316 0.00000 0.00000 -0.00014 -0.00014 -0.71330 D44 -2.74777 0.00001 0.00000 -0.00014 -0.00014 -2.74791 D45 1.42070 0.00000 0.00000 -0.00019 -0.00019 1.42051 D46 -3.05564 0.00000 0.00000 -0.00017 -0.00017 -3.05581 D47 -1.01914 0.00000 0.00000 -0.00020 -0.00020 -1.01934 D48 1.09561 0.00000 0.00000 -0.00017 -0.00017 1.09545 D49 -0.92440 0.00000 0.00000 -0.00022 -0.00022 -0.92461 D50 1.11211 0.00000 0.00000 -0.00025 -0.00025 1.11186 D51 -3.05633 0.00000 0.00000 -0.00021 -0.00021 -3.05654 D52 1.11172 0.00000 0.00000 -0.00022 -0.00022 1.11150 D53 -3.13496 0.00000 0.00000 -0.00025 -0.00025 -3.13521 D54 -1.02021 0.00000 0.00000 -0.00021 -0.00021 -1.02042 D55 -0.73204 0.00000 0.00000 0.00044 0.00044 -0.73160 D56 1.40139 0.00000 0.00000 0.00052 0.00052 1.40192 D57 -2.86238 0.00000 0.00000 0.00050 0.00050 -2.86188 D58 -2.86650 0.00000 0.00000 0.00044 0.00044 -2.86606 D59 -0.73307 0.00000 0.00000 0.00053 0.00053 -0.73254 D60 1.28635 0.00000 0.00000 0.00051 0.00051 1.28685 D61 1.38150 0.00000 0.00000 0.00047 0.00047 1.38197 D62 -2.76825 0.00000 0.00000 0.00056 0.00056 -2.76770 D63 -0.74884 0.00000 0.00000 0.00054 0.00054 -0.74830 D64 2.54183 0.00000 0.00000 -0.00065 -0.00065 2.54119 D65 -1.71933 0.00000 0.00000 -0.00064 -0.00064 -1.71997 D66 0.40267 0.00000 0.00000 -0.00056 -0.00056 0.40211 D67 -1.61499 0.00000 0.00000 -0.00075 -0.00075 -1.61574 D68 0.40703 0.00000 0.00000 -0.00074 -0.00074 0.40629 D69 2.52903 0.00000 0.00000 -0.00066 -0.00066 2.52837 D70 0.43983 0.00000 0.00000 -0.00074 -0.00074 0.43909 D71 2.46185 0.00000 0.00000 -0.00073 -0.00073 2.46112 D72 -1.69933 0.00000 0.00000 -0.00065 -0.00065 -1.69999 D73 1.19611 0.00000 0.00000 0.00003 0.00003 1.19614 D74 -3.06502 0.00000 0.00000 0.00001 0.00001 -3.06501 D75 -0.91852 0.00000 0.00000 0.00007 0.00007 -0.91845 D76 -0.94570 0.00000 0.00000 0.00011 0.00011 -0.94559 D77 1.07635 0.00000 0.00000 0.00009 0.00009 1.07644 D78 -3.06033 0.00000 0.00000 0.00015 0.00015 -3.06019 D79 -2.96760 0.00000 0.00000 0.00009 0.00009 -2.96751 D80 -0.94555 0.00000 0.00000 0.00008 0.00008 -0.94547 D81 1.20096 0.00000 0.00000 0.00013 0.00013 1.20109 D82 0.29843 0.00000 0.00000 0.00042 0.00042 0.29885 D83 2.44163 0.00000 0.00000 0.00050 0.00050 2.44213 D84 -1.80173 0.00000 0.00000 0.00050 0.00050 -1.80122 D85 -1.82026 0.00000 0.00000 0.00048 0.00048 -1.81978 D86 0.32295 0.00000 0.00000 0.00056 0.00056 0.32350 D87 2.36277 0.00000 0.00000 0.00056 0.00056 2.36334 D88 2.44260 0.00000 0.00000 0.00049 0.00049 2.44309 D89 -1.69739 0.00001 0.00000 0.00057 0.00057 -1.69681 D90 0.34244 0.00000 0.00000 0.00058 0.00058 0.34302 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-2.514344D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625199 0.327902 0.532703 2 6 0 0.719850 0.400090 0.891711 3 6 0 -1.144323 -0.876539 1.031826 4 1 0 -0.916077 -1.256422 2.023269 5 6 0 1.161961 -0.940998 1.139763 6 1 0 1.722075 -1.189587 2.029375 7 6 0 -1.377917 1.245093 -0.374541 8 1 0 -1.471479 2.243598 0.097237 9 1 0 -0.795683 1.401566 -1.305983 10 6 0 -2.770527 0.685843 -0.712864 11 1 0 -3.175240 1.195342 -1.605465 12 1 0 -3.471354 0.905738 0.115388 13 6 0 -2.712151 -0.831095 -0.947641 14 1 0 -3.698663 -1.204928 -1.275035 15 1 0 -2.006023 -1.050036 -1.771702 16 6 0 -2.265460 -1.571830 0.324986 17 1 0 -3.127665 -1.682257 1.015567 18 1 0 -1.952780 -2.605221 0.068263 19 6 0 1.796166 1.391500 0.657113 20 1 0 2.241768 1.770252 1.594562 21 1 0 1.416610 2.272293 0.109497 22 6 0 2.876393 0.635086 -0.181396 23 1 0 3.346400 1.340395 -0.887950 24 1 0 3.673781 0.293707 0.504504 25 6 0 2.345435 -0.588529 -0.971670 26 1 0 1.682831 -0.222114 -1.777898 27 1 0 3.195910 -1.092701 -1.461005 28 6 0 1.544931 -1.637269 -0.128450 29 1 0 0.680581 -1.993747 -0.715795 30 1 0 2.166436 -2.524632 0.081840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394006 0.000000 3 C 1.403315 2.263748 0.000000 4 H 2.194648 2.588574 1.085987 0.000000 5 C 2.274328 1.433705 2.309708 2.279982 0.000000 6 H 3.170567 2.196773 3.051121 2.639005 1.080247 7 C 1.493625 2.591920 2.556121 3.495764 3.677376 8 H 2.139092 2.971806 3.273491 4.033387 4.261869 9 H 2.136021 2.851254 3.282782 4.261844 3.911732 10 C 2.506390 3.852148 2.851231 3.833771 4.641476 11 H 3.439030 4.694682 3.920793 4.927746 5.559815 12 H 2.934049 4.292382 3.071065 3.852841 5.091894 13 C 2.808926 4.083830 2.525558 3.497584 4.402054 14 H 3.881194 5.176304 3.457470 4.315581 5.433836 15 H 3.019218 4.077624 2.938095 3.953781 4.304027 16 C 2.518449 3.622391 1.496663 2.191913 3.578970 17 H 3.245957 4.376629 2.140816 2.467371 4.354972 18 H 3.252905 4.105230 2.137850 2.591537 3.690443 19 C 2.647588 1.482020 3.732409 4.029160 2.464896 20 H 3.380446 2.165082 4.334488 4.395058 2.953592 21 H 2.851094 2.145338 4.162236 4.642820 3.384011 22 C 3.586843 2.420219 4.463527 4.777152 2.677457 23 H 4.337855 3.309098 5.363481 5.778180 3.753418 24 H 4.299208 2.981100 4.986147 5.077041 2.870068 25 C 3.453643 2.663096 4.034272 4.478080 2.446016 26 H 3.311857 2.905389 4.039260 4.719427 3.049729 27 H 4.538046 3.727543 5.009846 5.392162 3.305141 28 C 3.001414 2.423287 3.026060 3.291124 1.496604 29 H 2.941745 2.883760 2.762717 3.255063 2.187031 30 H 4.016647 3.361919 3.818351 3.857381 2.153152 6 7 8 9 10 6 H 0.000000 7 C 4.616972 0.000000 8 H 5.071361 1.108305 0.000000 9 H 4.917092 1.109533 1.770521 0.000000 10 C 5.587538 1.538371 2.184123 2.182672 0.000000 11 H 6.548561 2.178996 2.626945 2.407179 1.104590 12 H 5.918229 2.176619 2.406179 3.070074 1.107029 13 C 5.352897 2.533611 3.476317 2.964125 1.536109 14 H 6.348524 3.492757 4.328488 3.901545 2.180020 15 H 5.326010 2.759384 3.824487 2.773476 2.172298 16 C 4.353330 3.035149 3.903815 3.696131 2.535609 17 H 4.979006 3.682852 4.358741 4.509733 2.953459 18 H 4.399380 3.918095 4.872735 4.391101 3.479938 19 C 2.924141 3.340740 3.423016 3.251389 4.819696 20 H 3.036411 4.153947 4.031655 4.216065 5.623456 21 H 3.970372 3.016423 2.888257 2.766945 4.552495 22 C 3.090209 4.302159 4.644238 3.916163 5.672102 23 H 4.189275 4.753087 4.999833 4.163574 6.154339 24 H 2.886962 5.215123 5.517394 4.947860 6.569997 25 C 3.123479 4.193099 4.871585 3.733479 5.278643 26 H 3.928470 3.672913 4.421034 3.000346 4.668092 27 H 3.790031 5.250294 5.945043 4.709376 6.270670 28 C 2.210884 4.112373 4.920447 4.012428 4.935744 29 H 3.044231 3.852785 4.821564 3.749110 4.369251 30 H 2.402643 5.194376 5.997556 5.110306 5.942415 11 12 13 14 15 11 H 0.000000 12 H 1.769997 0.000000 13 C 2.180283 2.173249 0.000000 14 H 2.478800 2.537687 1.104600 0.000000 15 H 2.537011 3.087613 1.107081 1.770790 0.000000 16 C 3.494508 2.763414 1.538766 2.179164 2.176161 17 H 3.892641 2.761551 2.179751 2.408472 3.070285 18 H 4.328979 3.825588 2.180878 2.610244 2.409752 19 C 5.465585 5.317536 5.276371 6.377129 5.129998 20 H 6.317806 5.964487 6.145822 7.237058 6.109787 21 H 5.018566 5.075401 5.272118 6.338296 5.127494 22 C 6.242126 6.360442 5.828263 6.914699 5.404323 23 H 6.562595 6.904880 6.436223 7.500760 5.928205 24 H 7.223158 7.181848 6.644850 7.730821 6.264738 25 C 5.836244 6.103241 5.063457 6.083017 4.448396 26 H 5.063573 5.605551 4.513984 5.493566 3.780627 27 H 6.771083 7.136609 5.936090 6.897993 5.211378 28 C 5.699586 5.629339 4.409506 5.384872 3.956564 29 H 5.082240 5.131904 3.593904 4.484725 3.037001 30 H 6.724485 6.599487 5.265786 6.162962 4.797860 16 17 18 19 20 16 C 0.000000 17 H 1.110178 0.000000 18 H 1.109762 1.769068 0.000000 19 C 5.038693 5.815546 5.511363 0.000000 20 H 5.752951 6.409826 6.250488 1.104910 0.000000 21 H 5.327415 6.091786 5.928291 1.104420 1.771539 22 C 5.618323 6.546107 5.820897 1.562738 2.201222 23 H 6.437797 7.394141 6.675593 2.189306 2.750973 24 H 6.227924 7.101076 6.344469 2.180339 2.327890 25 C 4.889637 5.924540 4.860367 2.622050 3.487139 26 H 4.672564 5.751203 4.722836 2.923333 3.956694 27 H 5.765925 6.816787 5.579910 3.552037 4.294576 28 C 3.837833 4.810816 3.634503 3.139055 3.881437 29 H 3.152839 4.194923 2.814825 3.819594 4.684309 30 H 4.539675 5.441410 4.120027 3.975440 4.554122 21 22 23 24 25 21 H 0.000000 22 C 2.212698 0.000000 23 H 2.363773 1.103443 0.000000 24 H 3.027483 1.105814 1.772474 0.000000 25 C 3.196238 1.550381 2.174784 2.173001 0.000000 26 H 3.139299 2.169839 2.449674 3.072347 1.106032 27 H 4.117715 2.173647 2.504196 2.452289 1.103153 28 C 3.918898 2.634235 3.562108 2.943009 1.565785 29 H 4.407033 3.466689 4.272321 3.959902 2.193593 30 H 4.855254 3.249176 4.155868 3.223937 2.211429 26 27 28 29 30 26 H 0.000000 27 H 1.774190 0.000000 28 C 2.177696 2.190431 0.000000 29 H 2.295921 2.773824 1.104152 0.000000 30 H 2.999014 2.343206 1.103586 1.768000 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 -0.509986 0.464603 0.582365 2 6 0 0.860003 0.398018 0.831261 3 6 0 -1.085100 -0.749340 0.988417 4 1 0 -0.813152 -1.257191 1.909014 5 6 0 1.209896 -0.991019 0.891788 6 1 0 1.814477 -1.380759 1.697715 7 6 0 -1.253258 1.532540 -0.151101 8 1 0 -1.229407 2.473605 0.433850 9 1 0 -0.733239 1.754016 -1.105875 10 6 0 -2.708316 1.117626 -0.429019 11 1 0 -3.137593 1.755046 -1.222453 12 1 0 -3.323650 1.289481 0.475052 13 6 0 -2.790928 -0.362028 -0.833281 14 1 0 -3.826582 -0.623632 -1.114574 15 1 0 -2.169928 -0.533804 -1.733548 16 6 0 -2.309562 -1.275671 0.307485 17 1 0 -3.122514 -1.403490 1.052647 18 1 0 -2.102028 -2.291979 -0.087001 19 6 0 1.991854 1.330263 0.616283 20 1 0 2.537024 1.564644 1.548314 21 1 0 1.643992 2.293626 0.203164 22 6 0 2.940061 0.600912 -0.389251 23 1 0 3.410134 1.348009 -1.051417 24 1 0 3.757356 0.125908 0.184532 25 6 0 2.253005 -0.481402 -1.261165 26 1 0 1.562477 0.022721 -1.962833 27 1 0 3.019995 -0.984967 -1.873616 28 6 0 1.437172 -1.560906 -0.473274 29 1 0 0.504439 -1.783877 -1.020490 30 1 0 1.999145 -2.508933 -0.415533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333935 0.6666648 0.5962454 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 416.5649264795 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: "H:\YEAR 3\Transition states\Extension\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000031 0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903657520432E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0021 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 0.000003116 0.000001625 -0.000014022 2 6 0.000012907 0.000023194 -0.000003266 3 6 0.000001648 -0.000020517 0.000017489 4 1 0.000005400 0.000004378 -0.000002171 5 6 -0.000010176 -0.000019961 -0.000014595 6 1 -0.000011895 0.000006651 0.000003937 7 6 0.000000152 -0.000002693 -0.000003782 8 1 -0.000003306 -0.000004000 0.000006080 9 1 -0.000001244 0.000006594 0.000000660 10 6 0.000002614 0.000000250 0.000005681 11 1 0.000007799 -0.000004140 -0.000005794 12 1 -0.000004606 0.000005529 -0.000006238 13 6 -0.000004862 -0.000000922 0.000002983 14 1 -0.000001901 0.000001313 0.000005236 15 1 -0.000004827 -0.000001914 -0.000003756 16 6 -0.000001233 0.000007961 0.000009074 17 1 0.000000173 -0.000005266 -0.000000857 18 1 -0.000002194 0.000000336 -0.000005135 19 6 0.000001367 0.000001439 0.000007823 20 1 0.000000435 -0.000001316 0.000000072 21 1 0.000000686 0.000000126 0.000000377 22 6 -0.000000502 -0.000000793 -0.000000469 23 1 -0.000002072 0.000000450 -0.000000489 24 1 0.000000582 0.000000905 -0.000000354 25 6 0.000006081 -0.000002814 0.000002068 26 1 -0.000000538 0.000001976 0.000001229 27 1 -0.000001883 -0.000000736 -0.000001997 28 6 0.000002693 0.000003684 0.000005129 29 1 0.000005377 -0.000001911 -0.000006959 30 1 0.000000211 0.000000573 0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023194 RMS 0.000006307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026831 RMS 0.000005219 Search for a saddle point. Step number 61 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01218 0.00115 0.00147 0.00199 0.00440 Eigenvalues --- 0.01081 0.01159 0.01658 0.02088 0.02294 Eigenvalues --- 0.02707 0.03011 0.03063 0.03073 0.03158 Eigenvalues --- 0.03166 0.03248 0.03366 0.03395 0.03501 Eigenvalues --- 0.03690 0.04196 0.04308 0.04395 0.04612 Eigenvalues --- 0.05496 0.06048 0.06590 0.06705 0.06850 Eigenvalues --- 0.06870 0.07105 0.07269 0.07360 0.07473 Eigenvalues --- 0.07616 0.07796 0.08042 0.08890 0.09307 Eigenvalues --- 0.09636 0.09645 0.10024 0.11317 0.12864 Eigenvalues --- 0.14171 0.15026 0.15884 0.16254 0.16977 Eigenvalues --- 0.17621 0.23180 0.24237 0.24604 0.24697 Eigenvalues --- 0.24933 0.25081 0.25381 0.25405 0.25417 Eigenvalues --- 0.25446 0.25448 0.25477 0.25538 0.26353 Eigenvalues --- 0.26391 0.27226 0.27456 0.27560 0.29352 Eigenvalues --- 0.31681 0.31888 0.33384 0.34749 0.34780 Eigenvalues --- 0.35314 0.35599 0.41497 0.41975 0.42775 Eigenvalues --- 0.49385 0.51574 0.68139 1.40686 Eigenvectors required to have negative eigenvalues: D5 D16 D7 D28 D18 1 -0.37576 -0.27749 -0.27726 0.22812 -0.22285 D1 D30 D29 D32 D15 1 0.22061 0.20237 0.20161 0.17800 -0.16460 RFO step: Lambda0=2.216251794D-09 Lambda=-3.91405101D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033426 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63429 0.00000 0.00000 0.00005 0.00005 2.63434 R2 2.65188 0.00002 0.00000 0.00000 0.00000 2.65188 R3 2.82254 0.00000 0.00000 -0.00001 -0.00001 2.82253 R4 2.70931 0.00000 0.00000 0.00000 0.00000 2.70931 R5 2.80061 0.00000 0.00000 -0.00002 -0.00002 2.80059 R6 2.05222 0.00000 0.00000 0.00000 0.00000 2.05221 R7 2.82828 0.00000 0.00000 0.00001 0.00001 2.82829 R8 2.04137 0.00000 0.00000 -0.00001 -0.00001 2.04136 R9 2.82817 0.00000 0.00000 0.00000 0.00000 2.82817 R10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 R11 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 R12 2.90710 0.00000 0.00000 -0.00001 -0.00001 2.90709 R13 2.08737 0.00000 0.00000 0.00001 0.00001 2.08738 R14 2.09198 0.00000 0.00000 -0.00001 -0.00001 2.09198 R15 2.90282 0.00000 0.00000 -0.00001 -0.00001 2.90281 R16 2.08739 0.00000 0.00000 0.00001 0.00001 2.08740 R17 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R18 2.90785 0.00000 0.00000 0.00000 0.00000 2.90785 R19 2.09793 0.00000 0.00000 -0.00001 -0.00001 2.09793 R20 2.09715 0.00000 0.00000 0.00001 0.00001 2.09715 R21 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 R22 2.08705 0.00000 0.00000 -0.00001 -0.00001 2.08704 R23 2.95315 0.00000 0.00000 0.00002 0.00002 2.95317 R24 2.08521 0.00000 0.00000 0.00001 0.00001 2.08521 R25 2.08969 0.00000 0.00000 -0.00001 -0.00001 2.08967 R26 2.92980 0.00000 0.00000 0.00000 0.00000 2.92980 R27 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 R28 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 R29 2.95890 0.00000 0.00000 -0.00001 -0.00001 2.95889 R30 2.08655 0.00000 0.00000 -0.00001 -0.00001 2.08654 R31 2.08548 0.00000 0.00000 0.00001 0.00001 2.08549 A1 1.88576 -0.00002 0.00000 -0.00001 -0.00001 1.88575 A2 2.22798 0.00002 0.00000 0.00001 0.00001 2.22799 A3 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A4 1.86885 -0.00003 0.00000 -0.00004 -0.00004 1.86881 A5 2.33868 0.00003 0.00000 0.00006 0.00006 2.33874 A6 2.01438 0.00000 0.00000 -0.00002 -0.00002 2.01436 A7 2.14980 0.00000 0.00000 -0.00001 -0.00001 2.14979 A8 2.10349 0.00000 0.00000 0.00002 0.00002 2.10351 A9 2.01097 0.00001 0.00000 -0.00001 -0.00001 2.01096 A10 2.11488 -0.00001 0.00000 -0.00002 -0.00002 2.11486 A11 1.94709 0.00000 0.00000 0.00001 0.00001 1.94710 A12 2.04666 0.00000 0.00000 0.00003 0.00003 2.04670 A13 1.91476 0.00000 0.00000 -0.00002 -0.00002 1.91474 A14 1.90929 0.00000 0.00000 0.00001 0.00001 1.90930 A15 1.94610 0.00000 0.00000 0.00001 0.00001 1.94611 A16 1.84896 0.00000 0.00000 0.00000 0.00000 1.84897 A17 1.92273 0.00000 0.00000 -0.00002 -0.00002 1.92271 A18 1.91950 0.00000 0.00000 0.00001 0.00001 1.91951 A19 1.91953 0.00000 0.00000 -0.00004 -0.00004 1.91950 A20 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A21 1.93714 0.00001 0.00000 0.00005 0.00005 1.93719 A22 1.85565 0.00000 0.00000 0.00001 0.00001 1.85565 A23 1.92401 0.00000 0.00000 -0.00005 -0.00005 1.92397 A24 1.91194 0.00000 0.00000 0.00001 0.00001 1.91195 A25 1.92364 0.00000 0.00000 -0.00004 -0.00004 1.92361 A26 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A27 1.93907 0.00000 0.00000 0.00009 0.00009 1.93916 A28 1.85677 0.00000 0.00000 -0.00001 -0.00001 1.85676 A29 1.91928 0.00000 0.00000 -0.00004 -0.00004 1.91924 A30 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A31 1.96537 0.00000 0.00000 0.00007 0.00007 1.96545 A32 1.91156 0.00000 0.00000 0.00001 0.00001 1.91157 A33 1.90793 0.00001 0.00000 -0.00004 -0.00004 1.90789 A34 1.91441 0.00000 0.00000 0.00001 0.00001 1.91442 A35 1.91636 -0.00001 0.00000 -0.00006 -0.00006 1.91630 A36 1.84429 0.00000 0.00000 0.00000 0.00000 1.84429 A37 1.96915 0.00000 0.00000 -0.00005 -0.00005 1.96909 A38 1.94164 0.00000 0.00000 0.00007 0.00007 1.94171 A39 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83708 A40 1.86075 0.00000 0.00000 0.00000 0.00000 1.86076 A41 1.92026 0.00000 0.00000 -0.00002 -0.00002 1.92024 A42 1.93642 0.00000 0.00000 0.00001 0.00001 1.93643 A43 1.90563 0.00000 0.00000 -0.00005 -0.00005 1.90558 A44 1.89131 0.00000 0.00000 0.00002 0.00002 1.89133 A45 2.00291 0.00000 0.00000 0.00003 0.00003 2.00294 A46 1.86226 0.00000 0.00000 0.00001 0.00001 1.86227 A47 1.90070 0.00000 0.00000 -0.00005 -0.00005 1.90065 A48 1.89597 0.00000 0.00000 0.00004 0.00004 1.89600 A49 1.89153 0.00000 0.00000 -0.00004 -0.00004 1.89149 A50 1.89946 0.00000 0.00000 0.00002 0.00002 1.89948 A51 2.01440 0.00000 0.00000 0.00006 0.00006 2.01446 A52 1.86495 0.00000 0.00000 -0.00001 -0.00001 1.86494 A53 1.88406 0.00000 0.00000 -0.00001 -0.00001 1.88405 A54 1.90383 0.00000 0.00000 -0.00001 -0.00001 1.90382 A55 1.84997 0.00000 0.00000 0.00003 0.00003 1.85000 A56 1.98302 0.00001 0.00000 0.00005 0.00005 1.98307 A57 1.93555 0.00000 0.00000 -0.00006 -0.00006 1.93549 A58 1.90709 -0.00001 0.00000 -0.00001 -0.00001 1.90708 A59 1.93184 0.00000 0.00000 -0.00002 -0.00002 1.93182 A60 1.85733 0.00000 0.00000 0.00001 0.00001 1.85733 D1 0.38816 0.00001 0.00000 0.00016 0.00016 0.38833 D2 3.12893 0.00001 0.00000 0.00017 0.00017 3.12910 D3 -2.61822 0.00000 0.00000 0.00009 0.00009 -2.61814 D4 0.12255 0.00001 0.00000 0.00009 0.00009 0.12264 D5 0.73700 -0.00001 0.00000 -0.00013 -0.00013 0.73687 D6 -2.62244 -0.00002 0.00000 -0.00015 -0.00015 -2.62258 D7 -2.53341 0.00000 0.00000 -0.00006 -0.00006 -2.53347 D8 0.39034 -0.00001 0.00000 -0.00007 -0.00007 0.39026 D9 -1.18448 0.00000 0.00000 0.00033 0.00033 -1.18415 D10 0.83671 0.00000 0.00000 0.00033 0.00033 0.83705 D11 2.96378 0.00001 0.00000 0.00036 0.00036 2.96415 D12 2.11200 0.00000 0.00000 0.00025 0.00025 2.11225 D13 -2.14998 0.00000 0.00000 0.00025 0.00025 -2.14974 D14 -0.02291 0.00000 0.00000 0.00028 0.00028 -0.02264 D15 -2.30580 0.00002 0.00000 0.00002 0.00002 -2.30577 D16 1.45430 0.00002 0.00000 -0.00003 -0.00003 1.45427 D17 1.15179 0.00001 0.00000 0.00000 0.00000 1.15179 D18 -1.37130 0.00001 0.00000 -0.00006 -0.00006 -1.37136 D19 2.13746 0.00000 0.00000 0.00052 0.00052 2.13799 D20 0.04715 0.00000 0.00000 0.00051 0.00051 0.04765 D21 -2.05151 0.00000 0.00000 0.00046 0.00046 -2.05104 D22 -1.42980 0.00000 0.00000 0.00053 0.00053 -1.42928 D23 2.76306 0.00000 0.00000 0.00051 0.00051 2.76357 D24 0.66441 0.00000 0.00000 0.00047 0.00047 0.66487 D25 0.01460 0.00000 0.00000 -0.00030 -0.00030 0.01430 D26 -2.12053 0.00000 0.00000 -0.00036 -0.00036 -2.12089 D27 2.14963 0.00000 0.00000 -0.00035 -0.00035 2.14928 D28 2.95488 0.00000 0.00000 -0.00031 -0.00031 2.95457 D29 0.81975 0.00000 0.00000 -0.00038 -0.00038 0.81937 D30 -1.19328 0.00000 0.00000 -0.00036 -0.00036 -1.19364 D31 0.73486 0.00000 0.00000 -0.00031 -0.00031 0.73454 D32 -1.35956 0.00000 0.00000 -0.00035 -0.00035 -1.35991 D33 2.83251 0.00000 0.00000 -0.00036 -0.00036 2.83215 D34 -1.81464 0.00000 0.00000 -0.00035 -0.00035 -1.81499 D35 2.37413 0.00000 0.00000 -0.00039 -0.00039 2.37374 D36 0.28301 0.00000 0.00000 -0.00039 -0.00039 0.28262 D37 -2.83445 0.00000 0.00000 -0.00007 -0.00007 -2.83452 D38 1.41412 0.00000 0.00000 -0.00006 -0.00006 1.41405 D39 -0.70065 0.00000 0.00000 -0.00012 -0.00012 -0.70077 D40 1.31841 0.00000 0.00000 -0.00004 -0.00004 1.31837 D41 -0.71621 0.00001 0.00000 -0.00003 -0.00003 -0.71624 D42 -2.83097 0.00001 0.00000 -0.00009 -0.00009 -2.83106 D43 -0.71330 0.00000 0.00000 -0.00004 -0.00004 -0.71334 D44 -2.74791 0.00001 0.00000 -0.00003 -0.00003 -2.74795 D45 1.42051 0.00001 0.00000 -0.00009 -0.00009 1.42042 D46 -3.05581 0.00000 0.00000 -0.00025 -0.00025 -3.05606 D47 -1.01934 0.00000 0.00000 -0.00028 -0.00028 -1.01962 D48 1.09545 0.00000 0.00000 -0.00024 -0.00024 1.09521 D49 -0.92461 0.00000 0.00000 -0.00029 -0.00029 -0.92490 D50 1.11186 0.00000 0.00000 -0.00033 -0.00033 1.11153 D51 -3.05654 0.00000 0.00000 -0.00028 -0.00028 -3.05682 D52 1.11150 0.00000 0.00000 -0.00030 -0.00030 1.11120 D53 -3.13521 0.00000 0.00000 -0.00034 -0.00034 -3.13555 D54 -1.02042 0.00000 0.00000 -0.00029 -0.00029 -1.02071 D55 -0.73160 0.00000 0.00000 0.00043 0.00043 -0.73117 D56 1.40192 0.00000 0.00000 0.00050 0.00050 1.40242 D57 -2.86188 0.00000 0.00000 0.00047 0.00047 -2.86141 D58 -2.86606 0.00000 0.00000 0.00044 0.00044 -2.86562 D59 -0.73254 0.00000 0.00000 0.00051 0.00051 -0.73203 D60 1.28685 0.00000 0.00000 0.00048 0.00048 1.28733 D61 1.38197 0.00000 0.00000 0.00047 0.00047 1.38244 D62 -2.76770 0.00000 0.00000 0.00054 0.00054 -2.76715 D63 -0.74830 0.00000 0.00000 0.00051 0.00051 -0.74779 D64 2.54119 0.00000 0.00000 -0.00058 -0.00058 2.54061 D65 -1.71997 0.00000 0.00000 -0.00058 -0.00058 -1.72055 D66 0.40211 0.00000 0.00000 -0.00049 -0.00049 0.40162 D67 -1.61574 0.00000 0.00000 -0.00066 -0.00066 -1.61640 D68 0.40629 0.00000 0.00000 -0.00066 -0.00066 0.40563 D69 2.52837 0.00000 0.00000 -0.00057 -0.00057 2.52780 D70 0.43909 0.00000 0.00000 -0.00066 -0.00066 0.43843 D71 2.46112 0.00000 0.00000 -0.00066 -0.00066 2.46046 D72 -1.69999 0.00000 0.00000 -0.00058 -0.00058 -1.70056 D73 1.19614 0.00000 0.00000 0.00016 0.00016 1.19630 D74 -3.06501 0.00000 0.00000 0.00014 0.00014 -3.06487 D75 -0.91845 0.00000 0.00000 0.00018 0.00018 -0.91828 D76 -0.94559 0.00000 0.00000 0.00024 0.00024 -0.94535 D77 1.07644 0.00000 0.00000 0.00022 0.00022 1.07666 D78 -3.06019 0.00000 0.00000 0.00026 0.00026 -3.05993 D79 -2.96751 0.00000 0.00000 0.00024 0.00024 -2.96727 D80 -0.94547 0.00000 0.00000 0.00021 0.00021 -0.94526 D81 1.20109 0.00000 0.00000 0.00025 0.00025 1.20134 D82 0.29885 0.00000 0.00000 0.00024 0.00024 0.29908 D83 2.44213 0.00000 0.00000 0.00031 0.00031 2.44244 D84 -1.80122 0.00000 0.00000 0.00031 0.00031 -1.80092 D85 -1.81978 0.00000 0.00000 0.00027 0.00027 -1.81951 D86 0.32350 0.00000 0.00000 0.00034 0.00034 0.32385 D87 2.36334 0.00000 0.00000 0.00034 0.00034 2.36367 D88 2.44309 0.00000 0.00000 0.00029 0.00029 2.44338 D89 -1.69681 0.00000 0.00000 0.00037 0.00037 -1.69644 D90 0.34302 0.00000 0.00000 0.00036 0.00036 0.34338 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.846243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4033 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4936 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4337 -DE/DX = 0.0 ! ! R5 R(2,19) 1.482 -DE/DX = 0.0 ! ! R6 R(3,4) 1.086 -DE/DX = 0.0 ! ! R7 R(3,16) 1.4967 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0802 -DE/DX = 0.0 ! ! R9 R(5,28) 1.4966 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1083 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1095 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5384 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.107 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5361 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1046 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1071 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5388 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1102 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1098 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1049 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1044 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5627 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1034 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1058 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5504 -DE/DX = 0.0 ! ! R27 R(25,26) 1.106 -DE/DX = 0.0 ! ! R28 R(25,27) 1.1032 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5658 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1042 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0461 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.6536 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.8251 -DE/DX = 0.0 ! ! A4 A(1,2,5) 107.0771 -DE/DX = 0.0 ! ! A5 A(1,2,19) 133.9968 -DE/DX = 0.0 ! ! A6 A(5,2,19) 115.4154 -DE/DX = 0.0 ! ! A7 A(1,3,4) 123.1746 -DE/DX = 0.0 ! ! A8 A(1,3,16) 120.5212 -DE/DX = 0.0 ! ! A9 A(4,3,16) 115.22 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.1734 -DE/DX = 0.0 ! ! A11 A(2,5,28) 111.5602 -DE/DX = 0.0 ! ! A12 A(6,5,28) 117.2652 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.7075 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.394 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.5031 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9379 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.1643 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.9792 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9811 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.6537 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.9902 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3208 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.2378 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.5461 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.2165 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.4693 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.1003 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.385 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9665 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.5882 -DE/DX = 0.0 ! ! A31 A(3,16,13) 112.6076 -DE/DX = 0.0 ! ! A32 A(3,16,17) 109.5241 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.3164 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.6875 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.7991 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.67 -DE/DX = 0.0 ! ! A37 A(2,19,20) 112.8239 -DE/DX = 0.0 ! ! A38 A(2,19,21) 111.2479 -DE/DX = 0.0 ! ! A39 A(2,19,22) 105.2572 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.6132 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.0226 -DE/DX = 0.0 ! ! A42 A(21,19,22) 110.9486 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.1847 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.3643 -DE/DX = 0.0 ! ! A45 A(19,22,25) 114.758 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.6994 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.9023 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.631 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.3768 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.8312 -DE/DX = 0.0 ! ! A51 A(22,25,28) 115.4169 -DE/DX = 0.0 ! ! A52 A(26,25,27) 106.8536 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.9488 -DE/DX = 0.0 ! ! A54 A(27,25,28) 109.0816 -DE/DX = 0.0 ! ! A55 A(5,28,25) 105.9956 -DE/DX = 0.0 ! ! A56 A(5,28,29) 113.6188 -DE/DX = 0.0 ! ! A57 A(5,28,30) 110.8989 -DE/DX = 0.0 ! ! A58 A(25,28,29) 109.2681 -DE/DX = 0.0 ! ! A59 A(25,28,30) 110.6865 -DE/DX = 0.0 ! ! A60 A(29,28,30) 106.4169 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 22.2401 -DE/DX = 0.0 ! ! D2 D(3,1,2,19) 179.2747 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) -150.0132 -DE/DX = 0.0 ! ! D4 D(7,1,2,19) 7.0214 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 42.227 -DE/DX = 0.0 ! ! D6 D(2,1,3,16) -150.2546 -DE/DX = 0.0 ! ! D7 D(7,1,3,4) -145.1537 -DE/DX = 0.0 ! ! D8 D(7,1,3,16) 22.3647 -DE/DX = 0.0 ! ! D9 D(2,1,7,8) -67.8658 -DE/DX = 0.0 ! ! D10 D(2,1,7,9) 47.9402 -DE/DX = 0.0 ! ! D11 D(2,1,7,10) 169.8123 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 121.009 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -123.185 -DE/DX = 0.0 ! ! D14 D(3,1,7,10) -1.3129 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -132.1123 -DE/DX = 0.0 ! ! D16 D(1,2,5,28) 83.3253 -DE/DX = 0.0 ! ! D17 D(19,2,5,6) 65.9927 -DE/DX = 0.0 ! ! D18 D(19,2,5,28) -78.5697 -DE/DX = 0.0 ! ! D19 D(1,2,19,20) 122.4677 -DE/DX = 0.0 ! ! D20 D(1,2,19,21) 2.7013 -DE/DX = 0.0 ! ! D21 D(1,2,19,22) -117.5428 -DE/DX = 0.0 ! ! D22 D(5,2,19,20) -81.9217 -DE/DX = 0.0 ! ! D23 D(5,2,19,21) 158.3118 -DE/DX = 0.0 ! ! D24 D(5,2,19,22) 38.0678 -DE/DX = 0.0 ! ! D25 D(1,3,16,13) 0.8365 -DE/DX = 0.0 ! ! D26 D(1,3,16,17) -121.4973 -DE/DX = 0.0 ! ! D27 D(1,3,16,18) 123.1646 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 169.302 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 46.9681 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -68.37 -DE/DX = 0.0 ! ! D31 D(2,5,28,25) 42.1041 -DE/DX = 0.0 ! ! D32 D(2,5,28,29) -77.897 -DE/DX = 0.0 ! ! D33 D(2,5,28,30) 162.2909 -DE/DX = 0.0 ! ! D34 D(6,5,28,25) -103.9714 -DE/DX = 0.0 ! ! D35 D(6,5,28,29) 136.0276 -DE/DX = 0.0 ! ! D36 D(6,5,28,30) 16.2154 -DE/DX = 0.0 ! ! D37 D(1,7,10,11) -162.4022 -DE/DX = 0.0 ! ! D38 D(1,7,10,12) 81.023 -DE/DX = 0.0 ! ! D39 D(1,7,10,13) -40.1441 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 75.5392 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) -41.0356 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -162.2027 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -40.869 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) -157.4439 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 81.3891 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) -175.0851 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) -58.4039 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) 62.7646 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) -52.9763 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) 63.7049 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) -175.1266 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) 63.6845 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) -179.6342 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) -58.4657 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) -41.9178 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 80.324 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -163.9734 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) -164.2131 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -41.9713 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 73.7313 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) 79.181 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) -158.5773 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) -42.8747 -DE/DX = 0.0 ! ! D64 D(2,19,22,23) 145.5993 -DE/DX = 0.0 ! ! D65 D(2,19,22,24) -98.5469 -DE/DX = 0.0 ! ! D66 D(2,19,22,25) 23.0392 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) -92.575 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) 23.2788 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) 144.8649 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) 25.158 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) 141.0117 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) -97.4021 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) 68.5337 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) -175.6123 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) -52.6235 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) -54.1786 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) 61.6754 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) -175.3357 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) -170.0256 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) -54.1717 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) 68.8172 -DE/DX = 0.0 ! ! D82 D(22,25,28,5) 17.1226 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 139.9238 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -103.2025 -DE/DX = 0.0 ! ! D85 D(26,25,28,5) -104.2658 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) 18.5355 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) 135.4092 -DE/DX = 0.0 ! ! D88 D(27,25,28,5) 139.9786 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -97.2202 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 19.6536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625199 0.327902 0.532703 2 6 0 0.719850 0.400090 0.891711 3 6 0 -1.144323 -0.876539 1.031826 4 1 0 -0.916077 -1.256422 2.023269 5 6 0 1.161961 -0.940998 1.139763 6 1 0 1.722075 -1.189587 2.029375 7 6 0 -1.377917 1.245093 -0.374541 8 1 0 -1.471479 2.243598 0.097237 9 1 0 -0.795683 1.401566 -1.305983 10 6 0 -2.770527 0.685843 -0.712864 11 1 0 -3.175240 1.195342 -1.605465 12 1 0 -3.471354 0.905738 0.115388 13 6 0 -2.712151 -0.831095 -0.947641 14 1 0 -3.698663 -1.204928 -1.275035 15 1 0 -2.006023 -1.050036 -1.771702 16 6 0 -2.265460 -1.571830 0.324986 17 1 0 -3.127665 -1.682257 1.015567 18 1 0 -1.952780 -2.605221 0.068263 19 6 0 1.796166 1.391500 0.657113 20 1 0 2.241768 1.770252 1.594562 21 1 0 1.416610 2.272293 0.109497 22 6 0 2.876393 0.635086 -0.181396 23 1 0 3.346400 1.340395 -0.887950 24 1 0 3.673781 0.293707 0.504504 25 6 0 2.345435 -0.588529 -0.971670 26 1 0 1.682831 -0.222114 -1.777898 27 1 0 3.195910 -1.092701 -1.461005 28 6 0 1.544931 -1.637269 -0.128450 29 1 0 0.680581 -1.993747 -0.715795 30 1 0 2.166436 -2.524632 0.081840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394006 0.000000 3 C 1.403315 2.263748 0.000000 4 H 2.194648 2.588574 1.085987 0.000000 5 C 2.274328 1.433705 2.309708 2.279982 0.000000 6 H 3.170567 2.196773 3.051121 2.639005 1.080247 7 C 1.493625 2.591920 2.556121 3.495764 3.677376 8 H 2.139092 2.971806 3.273491 4.033387 4.261869 9 H 2.136021 2.851254 3.282782 4.261844 3.911732 10 C 2.506390 3.852148 2.851231 3.833771 4.641476 11 H 3.439030 4.694682 3.920793 4.927746 5.559815 12 H 2.934049 4.292382 3.071065 3.852841 5.091894 13 C 2.808926 4.083830 2.525558 3.497584 4.402054 14 H 3.881194 5.176304 3.457470 4.315581 5.433836 15 H 3.019218 4.077624 2.938095 3.953781 4.304027 16 C 2.518449 3.622391 1.496663 2.191913 3.578970 17 H 3.245957 4.376629 2.140816 2.467371 4.354972 18 H 3.252905 4.105230 2.137850 2.591537 3.690443 19 C 2.647588 1.482020 3.732409 4.029160 2.464896 20 H 3.380446 2.165082 4.334488 4.395058 2.953592 21 H 2.851094 2.145338 4.162236 4.642820 3.384011 22 C 3.586843 2.420219 4.463527 4.777152 2.677457 23 H 4.337855 3.309098 5.363481 5.778180 3.753418 24 H 4.299208 2.981100 4.986147 5.077041 2.870068 25 C 3.453643 2.663096 4.034272 4.478080 2.446016 26 H 3.311857 2.905389 4.039260 4.719427 3.049729 27 H 4.538046 3.727543 5.009846 5.392162 3.305141 28 C 3.001414 2.423287 3.026060 3.291124 1.496604 29 H 2.941745 2.883760 2.762717 3.255063 2.187031 30 H 4.016647 3.361919 3.818351 3.857381 2.153152 6 7 8 9 10 6 H 0.000000 7 C 4.616972 0.000000 8 H 5.071361 1.108305 0.000000 9 H 4.917092 1.109533 1.770521 0.000000 10 C 5.587538 1.538371 2.184123 2.182672 0.000000 11 H 6.548561 2.178996 2.626945 2.407179 1.104590 12 H 5.918229 2.176619 2.406179 3.070074 1.107029 13 C 5.352897 2.533611 3.476317 2.964125 1.536109 14 H 6.348524 3.492757 4.328488 3.901545 2.180020 15 H 5.326010 2.759384 3.824487 2.773476 2.172298 16 C 4.353330 3.035149 3.903815 3.696131 2.535609 17 H 4.979006 3.682852 4.358741 4.509733 2.953459 18 H 4.399380 3.918095 4.872735 4.391101 3.479938 19 C 2.924141 3.340740 3.423016 3.251389 4.819696 20 H 3.036411 4.153947 4.031655 4.216065 5.623456 21 H 3.970372 3.016423 2.888257 2.766945 4.552495 22 C 3.090209 4.302159 4.644238 3.916163 5.672102 23 H 4.189275 4.753087 4.999833 4.163574 6.154339 24 H 2.886962 5.215123 5.517394 4.947860 6.569997 25 C 3.123479 4.193099 4.871585 3.733479 5.278643 26 H 3.928470 3.672913 4.421034 3.000346 4.668092 27 H 3.790031 5.250294 5.945043 4.709376 6.270670 28 C 2.210884 4.112373 4.920447 4.012428 4.935744 29 H 3.044231 3.852785 4.821564 3.749110 4.369251 30 H 2.402643 5.194376 5.997556 5.110306 5.942415 11 12 13 14 15 11 H 0.000000 12 H 1.769997 0.000000 13 C 2.180283 2.173249 0.000000 14 H 2.478800 2.537687 1.104600 0.000000 15 H 2.537011 3.087613 1.107081 1.770790 0.000000 16 C 3.494508 2.763414 1.538766 2.179164 2.176161 17 H 3.892641 2.761551 2.179751 2.408472 3.070285 18 H 4.328979 3.825588 2.180878 2.610244 2.409752 19 C 5.465585 5.317536 5.276371 6.377129 5.129998 20 H 6.317806 5.964487 6.145822 7.237058 6.109787 21 H 5.018566 5.075401 5.272118 6.338296 5.127494 22 C 6.242126 6.360442 5.828263 6.914699 5.404323 23 H 6.562595 6.904880 6.436223 7.500760 5.928205 24 H 7.223158 7.181848 6.644850 7.730821 6.264738 25 C 5.836244 6.103241 5.063457 6.083017 4.448396 26 H 5.063573 5.605551 4.513984 5.493566 3.780627 27 H 6.771083 7.136609 5.936090 6.897993 5.211378 28 C 5.699586 5.629339 4.409506 5.384872 3.956564 29 H 5.082240 5.131904 3.593904 4.484725 3.037001 30 H 6.724485 6.599487 5.265786 6.162962 4.797860 16 17 18 19 20 16 C 0.000000 17 H 1.110178 0.000000 18 H 1.109762 1.769068 0.000000 19 C 5.038693 5.815546 5.511363 0.000000 20 H 5.752951 6.409826 6.250488 1.104910 0.000000 21 H 5.327415 6.091786 5.928291 1.104420 1.771539 22 C 5.618323 6.546107 5.820897 1.562738 2.201222 23 H 6.437797 7.394141 6.675593 2.189306 2.750973 24 H 6.227924 7.101076 6.344469 2.180339 2.327890 25 C 4.889637 5.924540 4.860367 2.622050 3.487139 26 H 4.672564 5.751203 4.722836 2.923333 3.956694 27 H 5.765925 6.816787 5.579910 3.552037 4.294576 28 C 3.837833 4.810816 3.634503 3.139055 3.881437 29 H 3.152839 4.194923 2.814825 3.819594 4.684309 30 H 4.539675 5.441410 4.120027 3.975440 4.554122 21 22 23 24 25 21 H 0.000000 22 C 2.212698 0.000000 23 H 2.363773 1.103443 0.000000 24 H 3.027483 1.105814 1.772474 0.000000 25 C 3.196238 1.550381 2.174784 2.173001 0.000000 26 H 3.139299 2.169839 2.449674 3.072347 1.106032 27 H 4.117715 2.173647 2.504196 2.452289 1.103153 28 C 3.918898 2.634235 3.562108 2.943009 1.565785 29 H 4.407033 3.466689 4.272321 3.959902 2.193593 30 H 4.855254 3.249176 4.155868 3.223937 2.211429 26 27 28 29 30 26 H 0.000000 27 H 1.774190 0.000000 28 C 2.177696 2.190431 0.000000 29 H 2.295921 2.773824 1.104152 0.000000 30 H 2.999014 2.343206 1.103586 1.768000 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 -0.509986 0.464603 0.582365 2 6 0 0.860003 0.398018 0.831261 3 6 0 -1.085100 -0.749340 0.988417 4 1 0 -0.813152 -1.257191 1.909014 5 6 0 1.209896 -0.991019 0.891788 6 1 0 1.814477 -1.380759 1.697715 7 6 0 -1.253258 1.532540 -0.151101 8 1 0 -1.229407 2.473605 0.433850 9 1 0 -0.733239 1.754016 -1.105875 10 6 0 -2.708316 1.117626 -0.429019 11 1 0 -3.137593 1.755046 -1.222453 12 1 0 -3.323650 1.289481 0.475052 13 6 0 -2.790928 -0.362028 -0.833281 14 1 0 -3.826582 -0.623632 -1.114574 15 1 0 -2.169928 -0.533804 -1.733548 16 6 0 -2.309562 -1.275671 0.307485 17 1 0 -3.122514 -1.403490 1.052647 18 1 0 -2.102028 -2.291979 -0.087001 19 6 0 1.991854 1.330263 0.616283 20 1 0 2.537024 1.564644 1.548314 21 1 0 1.643992 2.293626 0.203164 22 6 0 2.940061 0.600912 -0.389251 23 1 0 3.410134 1.348009 -1.051417 24 1 0 3.757356 0.125908 0.184532 25 6 0 2.253005 -0.481402 -1.261165 26 1 0 1.562477 0.022721 -1.962833 27 1 0 3.019995 -0.984967 -1.873616 28 6 0 1.437172 -1.560906 -0.473274 29 1 0 0.504439 -1.783877 -1.020490 30 1 0 1.999145 -2.508933 -0.415533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333935 0.6666648 0.5962454 ********************************************************************** 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 -- -1.09680 -1.06030 -0.97994 -0.96040 -0.93602 Alpha occ. eigenvalues -- -0.87948 -0.80812 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65628 -0.62002 -0.60093 -0.58098 -0.56435 Alpha occ. eigenvalues -- -0.55196 -0.52736 -0.52672 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48193 -0.46756 -0.46337 -0.46030 -0.44500 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41775 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27358 Alpha virt. eigenvalues -- 0.00624 0.06468 0.15078 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15940 0.16769 0.17400 0.17878 Alpha virt. eigenvalues -- 0.18414 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21327 0.21826 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23683 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09680 -1.06030 -0.97994 -0.96040 -0.93602 1 1 C 1S 0.36354 0.14828 0.34917 0.16528 -0.04464 2 1PX 0.04510 -0.13664 0.09933 0.02353 0.04489 3 1PY -0.06002 0.00331 -0.10943 0.16700 -0.07661 4 1PZ 0.00096 -0.03095 0.07525 -0.05576 0.05693 5 2 C 1S 0.37932 -0.15820 0.26376 0.15775 0.12728 6 1PX -0.02873 -0.11352 -0.18335 0.00609 0.09159 7 1PY -0.06338 0.02079 -0.09178 0.13999 0.09659 8 1PZ -0.04881 0.02200 0.01798 -0.01880 0.01750 9 3 C 1S 0.27686 0.19757 0.25833 -0.20607 0.15645 10 1PX 0.04001 -0.08247 0.12812 0.07649 -0.08055 11 1PY 0.07070 0.02881 0.08909 0.09651 -0.05883 12 1PZ -0.04782 -0.05767 0.01758 0.01900 -0.00995 13 4 H 1S 0.10611 0.05252 0.12555 -0.10254 0.07127 14 5 C 1S 0.30406 -0.17948 0.16213 -0.14598 -0.12266 15 1PX -0.02605 -0.04134 -0.09916 -0.00622 -0.02324 16 1PY 0.09175 -0.03804 0.07813 0.08134 0.09531 17 1PZ -0.06981 0.05619 0.03424 0.06783 0.10099 18 6 H 1S 0.09993 -0.06977 0.04672 -0.05965 -0.04351 19 7 C 1S 0.21107 0.26222 -0.04048 0.37533 -0.27374 20 1PX 0.00969 -0.06686 0.10798 0.00832 0.04042 21 1PY -0.06558 -0.06001 -0.03344 0.00794 -0.01113 22 1PZ 0.02174 0.00096 0.05911 0.00876 0.01329 23 8 H 1S 0.07831 0.09439 -0.01553 0.17676 -0.12288 24 9 H 1S 0.08826 0.09631 -0.02317 0.16900 -0.11886 25 10 C 1S 0.17314 0.33456 -0.26444 0.18686 -0.19521 26 1PX 0.04351 0.04858 0.01876 0.08141 -0.06083 27 1PY -0.03401 -0.06213 0.04303 0.08859 -0.07702 28 1PZ 0.00955 0.00533 0.02685 0.01331 -0.00650 29 11 H 1S 0.06094 0.12679 -0.12174 0.09085 -0.09727 30 12 H 1S 0.07141 0.13945 -0.11033 0.07261 -0.07773 31 13 C 1S 0.17337 0.34082 -0.27868 -0.14032 0.10977 32 1PX 0.03248 0.03573 0.01544 -0.00827 0.00618 33 1PY 0.01645 0.03457 -0.04087 0.11807 -0.11575 34 1PZ 0.03939 0.06275 -0.00895 -0.04750 0.04418 35 14 H 1S 0.06026 0.13038 -0.12887 -0.06834 0.05574 36 15 H 1S 0.07518 0.13958 -0.11467 -0.05475 0.03980 37 16 C 1S 0.18360 0.29844 -0.09041 -0.35207 0.30895 38 1PX 0.03714 0.00802 0.08239 -0.02124 0.00596 39 1PY 0.05043 0.07416 -0.01923 0.01030 -0.01095 40 1PZ -0.00631 -0.03108 0.07294 -0.00665 0.00705 41 17 H 1S 0.06812 0.11992 -0.04531 -0.15350 0.13998 42 18 H 1S 0.06911 0.10934 -0.03702 -0.16609 0.14254 43 19 C 1S 0.23456 -0.22496 -0.14110 0.28484 0.37247 44 1PX -0.03554 -0.00934 -0.09866 -0.02710 0.02222 45 1PY -0.07631 0.06269 -0.00043 0.00473 -0.00482 46 1PZ -0.02500 0.02898 0.06076 -0.00247 -0.00396 47 20 H 1S 0.08391 -0.08719 -0.06231 0.12160 0.17247 48 21 H 1S 0.09032 -0.07848 -0.05920 0.14106 0.16101 49 22 C 1S 0.21681 -0.25337 -0.33135 0.10213 0.19577 50 1PX -0.06265 0.05250 0.01340 -0.01822 -0.01419 51 1PY -0.02469 0.02298 0.01911 0.07846 0.10593 52 1PZ 0.01591 -0.01192 0.02658 0.06190 0.09022 53 23 H 1S 0.07705 -0.09626 -0.15141 0.05123 0.09562 54 24 H 1S 0.08934 -0.10717 -0.14349 0.03770 0.08314 55 25 C 1S 0.22589 -0.24021 -0.28929 -0.15643 -0.20085 56 1PX -0.02441 0.00452 -0.04303 0.04069 0.06524 57 1PY 0.00660 -0.01372 -0.04048 0.08411 0.12084 58 1PZ 0.06427 -0.05772 -0.02019 -0.00571 0.00671 59 26 H 1S 0.09735 -0.09703 -0.12082 -0.06023 -0.08636 60 27 H 1S 0.07982 -0.09225 -0.13398 -0.07561 -0.09935 61 28 C 1S 0.24952 -0.20416 -0.07588 -0.29633 -0.37101 62 1PX -0.00062 -0.03048 -0.06990 -0.00396 -0.01681 63 1PY 0.07647 -0.05908 -0.01766 -0.00458 -0.00349 64 1PZ 0.03817 -0.01397 0.07238 -0.00418 0.01561 65 29 H 1S 0.10512 -0.06734 -0.01972 -0.13562 -0.16113 66 30 H 1S 0.08612 -0.07814 -0.04347 -0.13457 -0.17208 6 7 8 9 10 O O O O O Eigenvalues -- -0.87948 -0.80812 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.21022 -0.11962 -0.18797 -0.03422 -0.18291 2 1PX 0.14230 -0.09975 -0.14599 0.02457 0.13962 3 1PY 0.00677 0.16627 -0.15343 0.13896 0.05157 4 1PZ 0.01209 -0.10484 0.06061 -0.09585 0.01816 5 2 C 1S 0.22132 -0.09845 -0.17401 0.02626 0.24650 6 1PX 0.14576 0.14937 0.11621 0.00814 0.11633 7 1PY -0.07024 0.12903 -0.16242 -0.19350 -0.03371 8 1PZ 0.02448 -0.02265 0.06608 0.00398 0.03065 9 3 C 1S -0.27056 -0.03570 0.26859 -0.23136 -0.07512 10 1PX 0.04688 -0.16756 -0.01906 -0.01985 -0.09171 11 1PY -0.04311 -0.12947 -0.08267 -0.03985 -0.15554 12 1PZ 0.01381 -0.03653 0.07971 -0.04934 0.04234 13 4 H 1S -0.09768 -0.02172 0.18937 -0.11742 0.01448 14 5 C 1S 0.32587 0.00710 0.23505 0.31714 0.06763 15 1PX 0.04175 0.07987 0.03235 0.07004 0.00552 16 1PY 0.04405 -0.12276 -0.07118 0.02437 0.19541 17 1PZ -0.00954 -0.07881 0.05564 0.07172 0.09737 18 6 H 1S 0.15318 0.02241 0.16162 0.20109 0.03265 19 7 C 1S -0.17252 0.28476 -0.02214 0.23044 0.01885 20 1PX -0.08094 0.05815 -0.20953 0.11113 -0.09533 21 1PY 0.02770 0.08145 0.04040 0.06783 0.11612 22 1PZ -0.05776 -0.00095 -0.04180 -0.01778 -0.04649 23 8 H 1S -0.08035 0.16796 -0.00528 0.13208 0.05212 24 9 H 1S -0.06655 0.15212 -0.04271 0.14811 0.02100 25 10 C 1S 0.19331 -0.15408 0.28567 -0.21283 0.15317 26 1PX -0.09905 0.13299 -0.02557 0.12234 -0.04102 27 1PY -0.06639 0.09795 0.13745 -0.00681 0.14328 28 1PZ -0.06253 0.06341 0.04142 -0.00102 0.04036 29 11 H 1S 0.11257 -0.09321 0.16395 -0.12734 0.11266 30 12 H 1S 0.08270 -0.07150 0.16874 -0.13699 0.11835 31 13 C 1S 0.27605 -0.21010 -0.27021 0.06990 -0.19510 32 1PX -0.05979 0.06365 0.01697 0.01940 -0.01401 33 1PY 0.05718 -0.11740 0.15160 -0.15531 0.01058 34 1PZ -0.05087 0.08528 0.06376 -0.01138 0.10596 35 14 H 1S 0.15556 -0.12594 -0.16206 0.04478 -0.09897 36 15 H 1S 0.12279 -0.10080 -0.16088 0.05848 -0.14590 37 16 C 1S -0.09792 0.27350 -0.03032 0.12191 0.19527 38 1PX -0.10600 0.01662 0.12870 -0.10054 -0.03957 39 1PY 0.01475 -0.09432 -0.00234 -0.06673 -0.11992 40 1PZ -0.10945 0.07167 0.17618 -0.09523 0.10803 41 17 H 1S -0.04111 0.14757 0.00085 0.06438 0.15824 42 18 H 1S -0.03925 0.15978 -0.03518 0.09861 0.12525 43 19 C 1S 0.14418 0.24739 -0.02102 -0.27364 -0.04466 44 1PX -0.08012 -0.01806 0.16088 0.05930 -0.18694 45 1PY -0.03684 0.07415 -0.02527 -0.14032 -0.10111 46 1PZ 0.08239 0.04983 -0.02519 -0.06609 0.06744 47 20 H 1S 0.07574 0.13823 0.02196 -0.15712 -0.05582 48 21 H 1S 0.04081 0.14485 -0.04757 -0.18784 -0.05366 49 22 C 1S -0.25161 -0.17015 0.20065 0.22268 -0.20833 50 1PX 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1S 0.37274 0.17073 -0.03549 0.07523 -0.05165 10 1PX 0.01852 0.02526 -0.05192 -0.08527 -0.04977 11 1PY 0.24428 0.10374 0.01107 -0.06645 -0.02634 12 1PZ -0.03977 -0.14935 -0.09092 0.00029 -0.03205 13 4 H 1S -0.16493 0.02220 0.11549 -0.06752 0.06637 14 5 C 1S 0.10592 -0.13649 0.04055 0.17320 0.01300 15 1PX 0.01822 0.03509 0.00171 -0.01368 0.02946 16 1PY 0.12721 -0.13920 0.00364 0.17677 -0.09031 17 1PZ -0.08629 0.03323 0.01754 -0.01477 0.04061 18 6 H 1S 0.01756 0.01679 -0.04859 -0.05752 -0.09103 19 7 C 1S 0.18474 0.05787 -0.10321 -0.03942 -0.03734 20 1PX 0.00424 -0.05181 0.05674 -0.13522 -0.04768 21 1PY -0.09493 0.00516 -0.19908 -0.09709 -0.02391 22 1PZ -0.02996 -0.03248 -0.38512 0.06904 -0.00269 23 8 H 1S -0.03835 -0.03337 0.42130 0.06195 0.04832 24 9 H 1S -0.14844 -0.04827 -0.24700 0.15712 0.05007 25 10 C 1S -0.01808 -0.10864 -0.09028 -0.05783 0.00265 26 1PX -0.12181 -0.04256 0.00856 -0.08971 -0.03126 27 1PY 0.08759 -0.05395 -0.12385 -0.01786 -0.01100 28 1PZ -0.02440 -0.02895 0.40968 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21 H 1S -0.05684 0.17198 0.02293 -0.11078 -0.36213 49 22 C 1S -0.06508 -0.04588 -0.01075 0.04298 -0.08303 50 1PX 0.07617 -0.00974 -0.00435 0.01001 -0.00273 51 1PY 0.00732 -0.04643 0.02508 0.14915 -0.26843 52 1PZ 0.00971 0.04898 -0.02617 -0.14745 0.27056 53 23 H 1S 0.02395 0.08666 -0.02145 -0.20092 0.36705 54 24 H 1S -0.01285 -0.01231 0.03570 0.10886 -0.19072 55 25 C 1S 0.03530 -0.04043 0.01049 0.07118 -0.09774 56 1PX 0.02420 -0.09448 -0.04534 0.08551 0.02086 57 1PY -0.00031 0.10259 0.02599 -0.11110 0.06030 58 1PZ 0.07155 0.00173 0.00207 0.00909 0.01725 59 26 H 1S 0.03683 -0.07968 -0.04435 0.06019 0.06033 60 27 H 1S -0.01006 0.13744 0.03485 -0.14829 0.08023 61 28 C 1S -0.05768 0.02373 -0.02036 -0.04004 -0.01675 62 1PX -0.06684 0.07456 0.04569 -0.07879 -0.04181 63 1PY -0.03577 0.02147 -0.02219 -0.03460 0.11580 64 1PZ -0.06405 0.04483 0.01378 -0.02871 -0.06343 65 29 H 1S -0.04805 0.06674 0.05257 -0.05183 -0.03350 66 30 H 1S 0.05626 -0.04786 -0.02693 0.05036 0.12242 56 57 58 59 60 V V V V V Eigenvalues -- 0.23141 0.23683 0.23855 0.24060 0.24149 1 1 C 1S 0.03753 -0.03887 -0.09804 -0.12237 0.01113 2 1PX 0.03878 0.08124 -0.03522 0.03733 -0.05058 3 1PY -0.07742 0.04246 0.04210 -0.02784 -0.02669 4 1PZ -0.00242 0.01089 -0.01980 0.06530 -0.00837 5 2 C 1S -0.15375 -0.05003 0.03742 -0.01901 0.04318 6 1PX -0.04802 0.02880 -0.04743 -0.11210 -0.01160 7 1PY 0.19280 0.04783 0.03669 -0.08231 0.00176 8 1PZ 0.00773 0.01724 -0.02136 -0.02601 0.01356 9 3 C 1S -0.00167 -0.12184 -0.01801 -0.15125 0.03256 10 1PX -0.02626 -0.07995 0.12487 -0.06956 0.00827 11 1PY -0.04161 0.16238 0.11811 0.16397 -0.06585 12 1PZ 0.07240 -0.23967 -0.00349 -0.25757 0.08992 13 4 H 1S -0.06749 0.35077 0.04665 0.37752 -0.11586 14 5 C 1S 0.28488 0.05286 -0.03404 -0.02073 -0.03288 15 1PX 0.01672 -0.00816 -0.02057 0.02535 -0.02800 16 1PY 0.10104 0.01143 0.04067 0.01058 -0.02974 17 1PZ 0.01321 -0.04428 -0.00658 0.01215 -0.07172 18 6 H 1S -0.20779 -0.01500 0.05543 -0.00312 0.06733 19 7 C 1S -0.04166 -0.28088 0.04151 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0.05149 -0.13686 11 1PY -0.15856 -0.04755 -0.01670 -0.10409 -0.09543 12 1PZ 0.15617 0.10067 0.05493 0.18642 -0.05068 13 4 H 1S -0.24254 -0.12508 -0.05406 -0.28997 0.11852 14 5 C 1S -0.01495 0.02619 0.18491 -0.06739 0.19553 15 1PX 0.02507 0.02199 0.12901 -0.04791 0.03603 16 1PY -0.05106 -0.08203 -0.08812 0.07341 0.07571 17 1PZ 0.02327 -0.03627 0.09560 0.01882 0.13410 18 6 H 1S -0.02402 -0.03533 -0.29610 0.09501 -0.21937 19 7 C 1S -0.03396 0.15650 0.02168 -0.14560 0.33215 20 1PX 0.06540 -0.02746 -0.02214 -0.13107 0.08272 21 1PY 0.05070 0.11186 0.02031 0.00253 0.10833 22 1PZ -0.01555 -0.02244 0.01482 0.05617 -0.02409 23 8 H 1S 0.00398 -0.16287 -0.03855 0.05444 -0.25342 24 9 H 1S -0.01551 -0.13341 0.00257 0.16730 -0.26166 25 10 C 1S 0.36222 -0.23797 -0.08949 -0.20831 0.00439 26 1PX -0.15547 0.09166 0.04027 0.14424 -0.07994 27 1PY 0.05433 -0.13592 -0.03588 -0.11307 -0.03854 28 1PZ 0.01275 -0.05618 -0.01468 -0.09543 -0.02414 29 11 H 1S -0.28478 0.19380 0.07109 0.14821 -0.01562 30 12 H 1S 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C 1S 0.00000 0.00000 0.00000 0.00000 1.09497 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.08410 57 1PY 0.00000 1.02494 58 1PZ 0.00000 0.00000 1.04594 59 26 H 1S 0.00000 0.00000 0.00000 0.86935 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87945 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08656 62 1PX 0.00000 1.09767 63 1PY 0.00000 0.00000 1.04508 64 1PZ 0.00000 0.00000 0.00000 1.01007 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.85930 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87359 Gross orbital populations: 1 1 1 C 1S 1.09138 2 1PX 0.96141 3 1PY 0.95681 4 1PZ 0.99379 5 2 C 1S 1.09570 6 1PX 0.94970 7 1PY 0.97654 8 1PZ 1.03951 9 3 C 1S 1.12886 10 1PX 0.95481 11 1PY 0.97807 12 1PZ 1.06161 13 4 H 1S 0.85375 14 5 C 1S 1.13357 15 1PX 1.03943 16 1PY 1.01456 17 1PZ 0.99610 18 6 H 1S 0.87510 19 7 C 1S 1.08138 20 1PX 1.01039 21 1PY 1.06140 22 1PZ 1.11355 23 8 H 1S 0.85969 24 9 H 1S 0.85862 25 10 C 1S 1.08600 26 1PX 1.01623 27 1PY 1.01251 28 1PZ 1.12992 29 11 H 1S 0.87738 30 12 H 1S 0.86699 31 13 C 1S 1.08597 32 1PX 1.11757 33 1PY 0.98754 34 1PZ 1.05147 35 14 H 1S 0.87831 36 15 H 1S 0.86744 37 16 C 1S 1.08424 38 1PX 1.05754 39 1PY 1.07307 40 1PZ 1.06294 41 17 H 1S 0.86105 42 18 H 1S 0.86001 43 19 C 1S 1.08260 44 1PX 1.03154 45 1PY 1.05709 46 1PZ 1.07965 47 20 H 1S 0.85934 48 21 H 1S 0.86371 49 22 C 1S 1.09381 50 1PX 1.04756 51 1PY 1.04918 52 1PZ 1.05257 53 23 H 1S 0.87885 54 24 H 1S 0.87117 55 25 C 1S 1.09497 56 1PX 1.08410 57 1PY 1.02494 58 1PZ 1.04594 59 26 H 1S 0.86935 60 27 H 1S 0.87945 61 28 C 1S 1.08656 62 1PX 1.09767 63 1PY 1.04508 64 1PZ 1.01007 65 29 H 1S 0.85930 66 30 H 1S 0.87359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.003383 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.061442 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123353 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.183658 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875100 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.242555 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878309 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867438 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277789 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861053 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860009 19 C 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 C 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.250886 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859336 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863706 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.243132 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878847 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871166 25 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 C 4.249955 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869351 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879450 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.239373 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.859295 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873591 Mulliken charges: 1 1 C -0.003383 2 C -0.061442 3 C -0.123353 4 H 0.146249 5 C -0.183658 6 H 0.124900 7 C -0.266715 8 H 0.140311 9 H 0.141381 10 C -0.244671 11 H 0.122616 12 H 0.133007 13 C -0.242555 14 H 0.121691 15 H 0.132562 16 C -0.277789 17 H 0.138947 18 H 0.139991 19 C -0.250886 20 H 0.140664 21 H 0.136294 22 C -0.243132 23 H 0.121153 24 H 0.128834 25 C -0.249955 26 H 0.130649 27 H 0.120550 28 C -0.239373 29 H 0.140705 30 H 0.126409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003383 2 C -0.061442 3 C 0.022897 5 C -0.058759 7 C 0.014977 10 C 0.010951 13 C 0.011699 16 C 0.001148 19 C 0.026071 22 C 0.006855 25 C 0.001245 28 C 0.027741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0418 Z= -0.9413 Tot= 0.9539 N-N= 4.165649264795D+02 E-N=-7.493452720911D+02 KE=-4.355730523545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096798 -1.165243 2 O -1.060301 -1.128015 3 O -0.979938 -1.037330 4 O -0.960403 -1.028356 5 O -0.936018 -1.004563 6 O -0.879477 -0.942614 7 O -0.808125 -0.861920 8 O -0.787435 -0.841121 9 O -0.746785 -0.811153 10 O -0.729539 -0.785849 11 O -0.656282 -0.722248 12 O -0.620021 -0.666342 13 O -0.600926 -0.641303 14 O -0.580977 -0.629589 15 O -0.564348 -0.614903 16 O -0.551965 -0.579125 17 O -0.527359 -0.575225 18 O -0.526721 -0.568750 19 O -0.502930 -0.542390 20 O -0.491358 -0.522673 21 O -0.481928 -0.521023 22 O -0.467562 -0.497477 23 O -0.463371 -0.509575 24 O -0.460299 -0.502368 25 O -0.445003 -0.509670 26 O -0.433190 -0.482504 27 O -0.428843 -0.465110 28 O -0.417745 -0.473967 29 O -0.416595 -0.462667 30 O -0.404733 -0.449150 31 O -0.392973 -0.455821 32 O -0.329742 -0.412670 33 O -0.273582 -0.367938 34 V 0.006235 -0.332376 35 V 0.064679 -0.299467 36 V 0.150784 -0.218364 37 V 0.152220 -0.220573 38 V 0.154120 -0.223045 39 V 0.158271 -0.212582 40 V 0.159404 -0.228678 41 V 0.167689 -0.225269 42 V 0.174005 -0.229664 43 V 0.178784 -0.218942 44 V 0.184144 -0.246999 45 V 0.189275 -0.221034 46 V 0.204825 -0.246506 47 V 0.209604 -0.259361 48 V 0.211068 -0.262560 49 V 0.212302 -0.259813 50 V 0.213271 -0.252433 51 V 0.218263 -0.241101 52 V 0.223591 -0.252342 53 V 0.224919 -0.256945 54 V 0.226428 -0.245557 55 V 0.230231 -0.242792 56 V 0.231408 -0.254306 57 V 0.236830 -0.265460 58 V 0.238549 -0.271452 59 V 0.240596 -0.266727 60 V 0.241489 -0.271306 61 V 0.242006 -0.266865 62 V 0.243841 -0.267495 63 V 0.244527 -0.276811 64 V 0.245181 -0.262242 65 V 0.251025 -0.247085 66 V 0.253000 -0.244060 Total kinetic energy from orbitals=-4.355730523545D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C12H18|LO915|20-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||TS||0,1|C,-0.6251985826,0.3279023391,0.5327 031896|C,0.7198497643,0.4000902079,0.8917105905|C,-1.1443227194,-0.876 5388148,1.031825871|H,-0.9160769764,-1.2564221137,2.0232688883|C,1.161 9612697,-0.9409981052,1.1397627193|H,1.7220746092,-1.1895870707,2.0293 753147|C,-1.3779169325,1.2450932098,-0.3745405824|H,-1.4714791645,2.24 35984397,0.0972371879|H,-0.7956833049,1.4015659533,-1.3059825483|C,-2. 7705268866,0.6858427551,-0.7128641428|H,-3.1752402407,1.1953421446,-1. 6054651304|H,-3.4713536001,0.9057380609,0.1153881524|C,-2.7121511172,- 0.83109544,-0.9476414263|H,-3.6986626082,-1.2049279306,-1.2750347223|H ,-2.0060234247,-1.0500362516,-1.7717023711|C,-2.265459553,-1.571830253 2,0.3249859579|H,-3.1276648975,-1.6822572597,1.0155668127|H,-1.9527803 373,-2.6052213726,0.0682625227|C,1.7961655009,1.3914996086,0.657113447 8|H,2.24176824,1.7702522934,1.5945622161|H,1.4166096395,2.2722929259,0 .1094967337|C,2.8763934157,0.6350857397,-0.1813955024|H,3.3463996558,1 .3403951923,-0.8879499759|H,3.6737808307,0.2937074864,0.5045044568|C,2 .3454349111,-0.5885286749,-0.9716698371|H,1.6828312807,-0.22211387,-1. 7778983128|H,3.1959100778,-1.0927013382,-1.461005494|C,1.5449310944,-1 .6372690811,-0.1284499036|H,0.6805810671,-1.9937468629,-0.7157954252|H ,2.1664356788,-2.5246315275,0.0818396932||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0903658|RMSD=5.835e-009|RMSF=6.307e-006|Dipole=-0.0278207, -0.0291625,-0.3731194|PG=C01 [X(C12H18)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:39:09 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Extension\TS.chk" -- TS -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6251985826,0.3279023391,0.5327031896 C,0,0.7198497643,0.4000902079,0.8917105905 C,0,-1.1443227194,-0.8765388148,1.031825871 H,0,-0.9160769764,-1.2564221137,2.0232688883 C,0,1.1619612697,-0.9409981052,1.1397627193 H,0,1.7220746092,-1.1895870707,2.0293753147 C,0,-1.3779169325,1.2450932098,-0.3745405824 H,0,-1.4714791645,2.2435984397,0.0972371879 H,0,-0.7956833049,1.4015659533,-1.3059825483 C,0,-2.7705268866,0.6858427551,-0.7128641428 H,0,-3.1752402407,1.1953421446,-1.6054651304 H,0,-3.4713536001,0.9057380609,0.1153881524 C,0,-2.7121511172,-0.83109544,-0.9476414263 H,0,-3.6986626082,-1.2049279306,-1.2750347223 H,0,-2.0060234247,-1.0500362516,-1.7717023711 C,0,-2.265459553,-1.5718302532,0.3249859579 H,0,-3.1276648975,-1.6822572597,1.0155668127 H,0,-1.9527803373,-2.6052213726,0.0682625227 C,0,1.7961655009,1.3914996086,0.6571134478 H,0,2.24176824,1.7702522934,1.5945622161 H,0,1.4166096395,2.2722929259,0.1094967337 C,0,2.8763934157,0.6350857397,-0.1813955024 H,0,3.3463996558,1.3403951923,-0.8879499759 H,0,3.6737808307,0.2937074864,0.5045044568 C,0,2.3454349111,-0.5885286749,-0.9716698371 H,0,1.6828312807,-0.22211387,-1.7778983128 H,0,3.1959100778,-1.0927013382,-1.461005494 C,0,1.5449310944,-1.6372690811,-0.1284499036 H,0,0.6805810671,-1.9937468629,-0.7157954252 H,0,2.1664356788,-2.5246315275,0.0818396932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4033 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4936 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4337 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.482 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.4967 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0802 calculate D2E/DX2 analytically ! ! R9 R(5,28) 1.4966 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1083 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1095 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5384 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.107 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5361 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1046 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5388 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1102 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1098 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1049 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1044 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5627 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1034 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1058 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5504 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.106 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.1032 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5658 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1042 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0461 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 127.6536 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 123.8251 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 107.0771 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 133.9968 calculate D2E/DX2 analytically ! ! A6 A(5,2,19) 115.4154 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 123.1746 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 120.5212 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 115.22 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.1734 calculate D2E/DX2 analytically ! ! A11 A(2,5,28) 111.5602 calculate D2E/DX2 analytically ! ! A12 A(6,5,28) 117.2652 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.7075 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.394 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 111.5031 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9379 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.1643 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.9792 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.9811 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.6537 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.9902 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.3208 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.2378 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.5461 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.2165 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.4693 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 111.1003 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.385 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.9665 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.5882 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 112.6076 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 109.3164 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.6875 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.7991 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.67 calculate D2E/DX2 analytically ! ! A37 A(2,19,20) 112.8239 calculate D2E/DX2 analytically ! ! A38 A(2,19,21) 111.2479 calculate D2E/DX2 analytically ! ! A39 A(2,19,22) 105.2572 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.6132 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.0226 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 110.9486 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 109.1847 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 108.3643 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 114.758 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.6994 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 108.9023 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.631 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.3768 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 108.8312 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 115.4169 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 106.8536 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 107.9488 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 109.0816 calculate D2E/DX2 analytically ! ! A55 A(5,28,25) 105.9956 calculate D2E/DX2 analytically ! ! A56 A(5,28,29) 113.6188 calculate D2E/DX2 analytically ! ! A57 A(5,28,30) 110.8989 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 109.2681 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 110.6865 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 106.4169 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 22.2401 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) 179.2747 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,5) -150.0132 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,19) 7.0214 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 42.227 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,16) -150.2546 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,4) -145.1537 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,16) 22.3647 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,8) -67.8658 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,9) 47.9402 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,10) 169.8123 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 121.009 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -123.185 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,10) -1.3129 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -132.1123 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,28) 83.3253 calculate D2E/DX2 analytically ! ! D17 D(19,2,5,6) 65.9927 calculate D2E/DX2 analytically ! ! D18 D(19,2,5,28) -78.5697 calculate D2E/DX2 analytically ! ! D19 D(1,2,19,20) 122.4677 calculate D2E/DX2 analytically ! ! D20 D(1,2,19,21) 2.7013 calculate D2E/DX2 analytically ! ! D21 D(1,2,19,22) -117.5428 calculate D2E/DX2 analytically ! ! D22 D(5,2,19,20) -81.9217 calculate D2E/DX2 analytically ! ! D23 D(5,2,19,21) 158.3118 calculate D2E/DX2 analytically ! ! D24 D(5,2,19,22) 38.0678 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,13) 0.8365 calculate D2E/DX2 analytically ! ! D26 D(1,3,16,17) -121.4973 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,18) 123.1646 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) 169.302 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 46.9681 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -68.37 calculate D2E/DX2 analytically ! ! D31 D(2,5,28,25) 42.1041 calculate D2E/DX2 analytically ! ! D32 D(2,5,28,29) -77.897 calculate D2E/DX2 analytically ! ! D33 D(2,5,28,30) 162.2909 calculate D2E/DX2 analytically ! ! D34 D(6,5,28,25) -103.9714 calculate D2E/DX2 analytically ! ! D35 D(6,5,28,29) 136.0276 calculate D2E/DX2 analytically ! ! D36 D(6,5,28,30) 16.2154 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,11) -162.4022 calculate D2E/DX2 analytically ! ! D38 D(1,7,10,12) 81.023 calculate D2E/DX2 analytically ! ! D39 D(1,7,10,13) -40.1441 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 75.5392 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) -41.0356 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -162.2027 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -40.869 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -157.4439 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 81.3891 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) -175.0851 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) -58.4039 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) 62.7646 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) -52.9763 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) 63.7049 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) -175.1266 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) 63.6845 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -179.6342 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) -58.4657 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) -41.9178 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 80.324 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -163.9734 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) -164.2131 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -41.9713 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 73.7313 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) 79.181 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -158.5773 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -42.8747 calculate D2E/DX2 analytically ! ! D64 D(2,19,22,23) 145.5993 calculate D2E/DX2 analytically ! ! D65 D(2,19,22,24) -98.5469 calculate D2E/DX2 analytically ! ! D66 D(2,19,22,25) 23.0392 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) -92.575 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) 23.2788 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) 144.8649 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) 25.158 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) 141.0117 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) -97.4021 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) 68.5337 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) -175.6123 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) -52.6235 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) -54.1786 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) 61.6754 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) -175.3357 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) -170.0256 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) -54.1717 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) 68.8172 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,5) 17.1226 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 139.9238 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -103.2025 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,5) -104.2658 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) 18.5355 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) 135.4092 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,5) 139.9786 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -97.2202 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 19.6536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625199 0.327902 0.532703 2 6 0 0.719850 0.400090 0.891711 3 6 0 -1.144323 -0.876539 1.031826 4 1 0 -0.916077 -1.256422 2.023269 5 6 0 1.161961 -0.940998 1.139763 6 1 0 1.722075 -1.189587 2.029375 7 6 0 -1.377917 1.245093 -0.374541 8 1 0 -1.471479 2.243598 0.097237 9 1 0 -0.795683 1.401566 -1.305983 10 6 0 -2.770527 0.685843 -0.712864 11 1 0 -3.175240 1.195342 -1.605465 12 1 0 -3.471354 0.905738 0.115388 13 6 0 -2.712151 -0.831095 -0.947641 14 1 0 -3.698663 -1.204928 -1.275035 15 1 0 -2.006023 -1.050036 -1.771702 16 6 0 -2.265460 -1.571830 0.324986 17 1 0 -3.127665 -1.682257 1.015567 18 1 0 -1.952780 -2.605221 0.068263 19 6 0 1.796166 1.391500 0.657113 20 1 0 2.241768 1.770252 1.594562 21 1 0 1.416610 2.272293 0.109497 22 6 0 2.876393 0.635086 -0.181396 23 1 0 3.346400 1.340395 -0.887950 24 1 0 3.673781 0.293707 0.504504 25 6 0 2.345435 -0.588529 -0.971670 26 1 0 1.682831 -0.222114 -1.777898 27 1 0 3.195910 -1.092701 -1.461005 28 6 0 1.544931 -1.637269 -0.128450 29 1 0 0.680581 -1.993747 -0.715795 30 1 0 2.166436 -2.524632 0.081840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394006 0.000000 3 C 1.403315 2.263748 0.000000 4 H 2.194648 2.588574 1.085987 0.000000 5 C 2.274328 1.433705 2.309708 2.279982 0.000000 6 H 3.170567 2.196773 3.051121 2.639005 1.080247 7 C 1.493625 2.591920 2.556121 3.495764 3.677376 8 H 2.139092 2.971806 3.273491 4.033387 4.261869 9 H 2.136021 2.851254 3.282782 4.261844 3.911732 10 C 2.506390 3.852148 2.851231 3.833771 4.641476 11 H 3.439030 4.694682 3.920793 4.927746 5.559815 12 H 2.934049 4.292382 3.071065 3.852841 5.091894 13 C 2.808926 4.083830 2.525558 3.497584 4.402054 14 H 3.881194 5.176304 3.457470 4.315581 5.433836 15 H 3.019218 4.077624 2.938095 3.953781 4.304027 16 C 2.518449 3.622391 1.496663 2.191913 3.578970 17 H 3.245957 4.376629 2.140816 2.467371 4.354972 18 H 3.252905 4.105230 2.137850 2.591537 3.690443 19 C 2.647588 1.482020 3.732409 4.029160 2.464896 20 H 3.380446 2.165082 4.334488 4.395058 2.953592 21 H 2.851094 2.145338 4.162236 4.642820 3.384011 22 C 3.586843 2.420219 4.463527 4.777152 2.677457 23 H 4.337855 3.309098 5.363481 5.778180 3.753418 24 H 4.299208 2.981100 4.986147 5.077041 2.870068 25 C 3.453643 2.663096 4.034272 4.478080 2.446016 26 H 3.311857 2.905389 4.039260 4.719427 3.049729 27 H 4.538046 3.727543 5.009846 5.392162 3.305141 28 C 3.001414 2.423287 3.026060 3.291124 1.496604 29 H 2.941745 2.883760 2.762717 3.255063 2.187031 30 H 4.016647 3.361919 3.818351 3.857381 2.153152 6 7 8 9 10 6 H 0.000000 7 C 4.616972 0.000000 8 H 5.071361 1.108305 0.000000 9 H 4.917092 1.109533 1.770521 0.000000 10 C 5.587538 1.538371 2.184123 2.182672 0.000000 11 H 6.548561 2.178996 2.626945 2.407179 1.104590 12 H 5.918229 2.176619 2.406179 3.070074 1.107029 13 C 5.352897 2.533611 3.476317 2.964125 1.536109 14 H 6.348524 3.492757 4.328488 3.901545 2.180020 15 H 5.326010 2.759384 3.824487 2.773476 2.172298 16 C 4.353330 3.035149 3.903815 3.696131 2.535609 17 H 4.979006 3.682852 4.358741 4.509733 2.953459 18 H 4.399380 3.918095 4.872735 4.391101 3.479938 19 C 2.924141 3.340740 3.423016 3.251389 4.819696 20 H 3.036411 4.153947 4.031655 4.216065 5.623456 21 H 3.970372 3.016423 2.888257 2.766945 4.552495 22 C 3.090209 4.302159 4.644238 3.916163 5.672102 23 H 4.189275 4.753087 4.999833 4.163574 6.154339 24 H 2.886962 5.215123 5.517394 4.947860 6.569997 25 C 3.123479 4.193099 4.871585 3.733479 5.278643 26 H 3.928470 3.672913 4.421034 3.000346 4.668092 27 H 3.790031 5.250294 5.945043 4.709376 6.270670 28 C 2.210884 4.112373 4.920447 4.012428 4.935744 29 H 3.044231 3.852785 4.821564 3.749110 4.369251 30 H 2.402643 5.194376 5.997556 5.110306 5.942415 11 12 13 14 15 11 H 0.000000 12 H 1.769997 0.000000 13 C 2.180283 2.173249 0.000000 14 H 2.478800 2.537687 1.104600 0.000000 15 H 2.537011 3.087613 1.107081 1.770790 0.000000 16 C 3.494508 2.763414 1.538766 2.179164 2.176161 17 H 3.892641 2.761551 2.179751 2.408472 3.070285 18 H 4.328979 3.825588 2.180878 2.610244 2.409752 19 C 5.465585 5.317536 5.276371 6.377129 5.129998 20 H 6.317806 5.964487 6.145822 7.237058 6.109787 21 H 5.018566 5.075401 5.272118 6.338296 5.127494 22 C 6.242126 6.360442 5.828263 6.914699 5.404323 23 H 6.562595 6.904880 6.436223 7.500760 5.928205 24 H 7.223158 7.181848 6.644850 7.730821 6.264738 25 C 5.836244 6.103241 5.063457 6.083017 4.448396 26 H 5.063573 5.605551 4.513984 5.493566 3.780627 27 H 6.771083 7.136609 5.936090 6.897993 5.211378 28 C 5.699586 5.629339 4.409506 5.384872 3.956564 29 H 5.082240 5.131904 3.593904 4.484725 3.037001 30 H 6.724485 6.599487 5.265786 6.162962 4.797860 16 17 18 19 20 16 C 0.000000 17 H 1.110178 0.000000 18 H 1.109762 1.769068 0.000000 19 C 5.038693 5.815546 5.511363 0.000000 20 H 5.752951 6.409826 6.250488 1.104910 0.000000 21 H 5.327415 6.091786 5.928291 1.104420 1.771539 22 C 5.618323 6.546107 5.820897 1.562738 2.201222 23 H 6.437797 7.394141 6.675593 2.189306 2.750973 24 H 6.227924 7.101076 6.344469 2.180339 2.327890 25 C 4.889637 5.924540 4.860367 2.622050 3.487139 26 H 4.672564 5.751203 4.722836 2.923333 3.956694 27 H 5.765925 6.816787 5.579910 3.552037 4.294576 28 C 3.837833 4.810816 3.634503 3.139055 3.881437 29 H 3.152839 4.194923 2.814825 3.819594 4.684309 30 H 4.539675 5.441410 4.120027 3.975440 4.554122 21 22 23 24 25 21 H 0.000000 22 C 2.212698 0.000000 23 H 2.363773 1.103443 0.000000 24 H 3.027483 1.105814 1.772474 0.000000 25 C 3.196238 1.550381 2.174784 2.173001 0.000000 26 H 3.139299 2.169839 2.449674 3.072347 1.106032 27 H 4.117715 2.173647 2.504196 2.452289 1.103153 28 C 3.918898 2.634235 3.562108 2.943009 1.565785 29 H 4.407033 3.466689 4.272321 3.959902 2.193593 30 H 4.855254 3.249176 4.155868 3.223937 2.211429 26 27 28 29 30 26 H 0.000000 27 H 1.774190 0.000000 28 C 2.177696 2.190431 0.000000 29 H 2.295921 2.773824 1.104152 0.000000 30 H 2.999014 2.343206 1.103586 1.768000 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 -0.509986 0.464603 0.582365 2 6 0 0.860003 0.398018 0.831261 3 6 0 -1.085100 -0.749340 0.988417 4 1 0 -0.813152 -1.257191 1.909014 5 6 0 1.209896 -0.991019 0.891788 6 1 0 1.814477 -1.380759 1.697715 7 6 0 -1.253258 1.532540 -0.151101 8 1 0 -1.229407 2.473605 0.433850 9 1 0 -0.733239 1.754016 -1.105875 10 6 0 -2.708316 1.117626 -0.429019 11 1 0 -3.137593 1.755046 -1.222453 12 1 0 -3.323650 1.289481 0.475052 13 6 0 -2.790928 -0.362028 -0.833281 14 1 0 -3.826582 -0.623632 -1.114574 15 1 0 -2.169928 -0.533804 -1.733548 16 6 0 -2.309562 -1.275671 0.307485 17 1 0 -3.122514 -1.403490 1.052647 18 1 0 -2.102028 -2.291979 -0.087001 19 6 0 1.991854 1.330263 0.616283 20 1 0 2.537024 1.564644 1.548314 21 1 0 1.643992 2.293626 0.203164 22 6 0 2.940061 0.600912 -0.389251 23 1 0 3.410134 1.348009 -1.051417 24 1 0 3.757356 0.125908 0.184532 25 6 0 2.253005 -0.481402 -1.261165 26 1 0 1.562477 0.022721 -1.962833 27 1 0 3.019995 -0.984967 -1.873616 28 6 0 1.437172 -1.560906 -0.473274 29 1 0 0.504439 -1.783877 -1.020490 30 1 0 1.999145 -2.508933 -0.415533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333935 0.6666648 0.5962454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.963733630000 0.877972126385 1.100510595705 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 1.625170176027 0.752144385341 1.570856239032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.050541504867 -1.416047711346 1.867837394594 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 H4 Shell 4 S 6 bf 13 - 13 -1.536634486580 -2.375746496136 3.607513451609 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 C5 Shell 5 SP 6 bf 14 - 17 2.286372001896 -1.872753728046 1.685235675293 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 H6 Shell 6 S 6 bf 18 - 18 3.428863869886 -2.609256639260 3.208217218184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.368313551834 2.896080449589 -0.285540325570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -2.323242951628 4.674435811995 0.819858104016 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 24 - 24 -1.385620661090 3.314610582599 -2.089800858577 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 C10 Shell 10 SP 6 bf 25 - 28 -5.117975620284 2.112007858421 -0.810728062339 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 H11 Shell 11 S 6 bf 29 - 29 -5.929191148444 3.316555903137 -2.310100476246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -6.280787583053 2.436766508894 0.897718527958 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 C13 Shell 13 SP 6 bf 31 - 34 -5.274088766693 -0.684133754342 -1.574672481391 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 H14 Shell 14 S 6 bf 35 - 35 -7.231191202615 -1.178493854948 -2.106240394252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -4.100569930725 -1.008743505367 -3.275930413436 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 C16 Shell 16 SP 6 bf 37 - 40 -4.364440296858 -2.410668191021 0.581062327979 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 41 - 41 -5.900696005895 -2.652210923248 1.989214259081 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 42 - 42 -3.972257298415 -4.331212834465 -0.164407829524 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 C19 Shell 19 SP 6 bf 43 - 46 3.764058493767 2.513833344438 1.164607013034 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 H20 Shell 20 S 6 bf 47 - 47 4.794280718787 2.956747902727 2.925889563793 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 48 - 48 3.106694301782 4.334325036601 0.383924125347 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 C22 Shell 22 SP 6 bf 49 - 52 5.555910959684 1.135558380954 -0.735578355837 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 H23 Shell 23 S 6 bf 53 - 53 6.444218889288 2.547368032751 -1.986890842156 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 54 - 54 7.100373018487 0.237932390700 0.348714191287 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 C25 Shell 25 SP 6 bf 55 - 58 4.257562767021 -0.909718583256 -2.383255783144 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 H26 Shell 26 S 6 bf 59 - 59 2.952654347389 0.042936058954 -3.709217476393 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 60 - 60 5.706962615931 -1.861318293725 -3.540621934223 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 C28 Shell 28 SP 6 bf 61 - 64 2.715861644600 -2.949684788594 -0.894359109101 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 H29 Shell 29 S 6 bf 65 - 65 0.953251511324 -3.371038956286 -1.928446894348 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 3.777835960818 -4.741195456063 -0.785243091662 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 416.5649264795 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: "H:\YEAR 3\Transition states\Extension\TS.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) = 0.903657520439E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0021 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=2.22D-01 Max=4.22D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.20D-02 Max=3.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.26D-02 Max=2.71D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.43D-03 Max=3.76D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.23D-04 Max=3.19D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.39D-05 Max=7.51D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.55D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=2.46D-06 Max=2.41D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.54D-07 Max=4.92D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.65D-08 Max=9.65D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 3 RMS=1.29D-08 Max=1.75D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.02 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 -- -1.09680 -1.06030 -0.97994 -0.96040 -0.93602 Alpha occ. eigenvalues -- -0.87948 -0.80812 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65628 -0.62002 -0.60093 -0.58098 -0.56435 Alpha occ. eigenvalues -- -0.55196 -0.52736 -0.52672 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48193 -0.46756 -0.46337 -0.46030 -0.44500 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41775 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27358 Alpha virt. eigenvalues -- 0.00624 0.06468 0.15078 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15940 0.16769 0.17400 0.17878 Alpha virt. eigenvalues -- 0.18414 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21327 0.21826 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23683 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09680 -1.06030 -0.97994 -0.96040 -0.93602 1 1 C 1S 0.36354 0.14828 0.34917 0.16528 -0.04464 2 1PX 0.04510 -0.13664 0.09933 0.02353 0.04489 3 1PY -0.06002 0.00331 -0.10943 0.16700 -0.07661 4 1PZ 0.00096 -0.03095 0.07525 -0.05576 0.05693 5 2 C 1S 0.37932 -0.15820 0.26376 0.15775 0.12728 6 1PX -0.02873 -0.11352 -0.18335 0.00609 0.09159 7 1PY -0.06338 0.02079 -0.09178 0.13999 0.09659 8 1PZ -0.04881 0.02200 0.01798 -0.01880 0.01750 9 3 C 1S 0.27686 0.19757 0.25833 -0.20607 0.15645 10 1PX 0.04001 -0.08247 0.12812 0.07649 -0.08055 11 1PY 0.07070 0.02881 0.08909 0.09651 -0.05883 12 1PZ -0.04782 -0.05767 0.01758 0.01900 -0.00995 13 4 H 1S 0.10611 0.05252 0.12555 -0.10254 0.07127 14 5 C 1S 0.30406 -0.17948 0.16213 -0.14598 -0.12266 15 1PX -0.02605 -0.04134 -0.09916 -0.00622 -0.02324 16 1PY 0.09175 -0.03804 0.07813 0.08134 0.09531 17 1PZ -0.06981 0.05619 0.03424 0.06783 0.10099 18 6 H 1S 0.09993 -0.06977 0.04672 -0.05965 -0.04351 19 7 C 1S 0.21107 0.26222 -0.04048 0.37533 -0.27374 20 1PX 0.00969 -0.06686 0.10798 0.00832 0.04042 21 1PY -0.06558 -0.06001 -0.03344 0.00794 -0.01113 22 1PZ 0.02174 0.00096 0.05911 0.00876 0.01329 23 8 H 1S 0.07831 0.09439 -0.01553 0.17676 -0.12288 24 9 H 1S 0.08826 0.09631 -0.02317 0.16900 -0.11886 25 10 C 1S 0.17314 0.33456 -0.26444 0.18686 -0.19521 26 1PX 0.04351 0.04858 0.01876 0.08141 -0.06083 27 1PY -0.03401 -0.06213 0.04303 0.08859 -0.07702 28 1PZ 0.00955 0.00533 0.02685 0.01331 -0.00650 29 11 H 1S 0.06094 0.12679 -0.12174 0.09085 -0.09727 30 12 H 1S 0.07141 0.13945 -0.11033 0.07261 -0.07773 31 13 C 1S 0.17337 0.34082 -0.27868 -0.14032 0.10977 32 1PX 0.03248 0.03573 0.01544 -0.00827 0.00618 33 1PY 0.01645 0.03457 -0.04087 0.11807 -0.11575 34 1PZ 0.03939 0.06275 -0.00895 -0.04750 0.04418 35 14 H 1S 0.06026 0.13038 -0.12887 -0.06834 0.05574 36 15 H 1S 0.07518 0.13958 -0.11467 -0.05475 0.03980 37 16 C 1S 0.18360 0.29844 -0.09041 -0.35207 0.30895 38 1PX 0.03714 0.00802 0.08239 -0.02124 0.00596 39 1PY 0.05043 0.07416 -0.01923 0.01030 -0.01095 40 1PZ -0.00631 -0.03108 0.07294 -0.00665 0.00705 41 17 H 1S 0.06812 0.11992 -0.04531 -0.15350 0.13998 42 18 H 1S 0.06911 0.10934 -0.03702 -0.16609 0.14254 43 19 C 1S 0.23456 -0.22496 -0.14110 0.28484 0.37247 44 1PX -0.03554 -0.00934 -0.09866 -0.02710 0.02222 45 1PY -0.07631 0.06269 -0.00043 0.00473 -0.00482 46 1PZ -0.02500 0.02898 0.06076 -0.00247 -0.00396 47 20 H 1S 0.08391 -0.08719 -0.06231 0.12160 0.17247 48 21 H 1S 0.09032 -0.07848 -0.05920 0.14106 0.16101 49 22 C 1S 0.21681 -0.25337 -0.33135 0.10213 0.19577 50 1PX -0.06265 0.05250 0.01340 -0.01822 -0.01419 51 1PY -0.02469 0.02298 0.01911 0.07846 0.10593 52 1PZ 0.01591 -0.01192 0.02658 0.06190 0.09022 53 23 H 1S 0.07705 -0.09626 -0.15141 0.05123 0.09562 54 24 H 1S 0.08934 -0.10717 -0.14349 0.03770 0.08314 55 25 C 1S 0.22589 -0.24021 -0.28929 -0.15643 -0.20085 56 1PX -0.02441 0.00452 -0.04303 0.04069 0.06524 57 1PY 0.00660 -0.01372 -0.04048 0.08411 0.12084 58 1PZ 0.06427 -0.05772 -0.02019 -0.00571 0.00671 59 26 H 1S 0.09735 -0.09703 -0.12082 -0.06023 -0.08636 60 27 H 1S 0.07982 -0.09225 -0.13398 -0.07561 -0.09935 61 28 C 1S 0.24952 -0.20416 -0.07588 -0.29633 -0.37101 62 1PX -0.00062 -0.03048 -0.06990 -0.00396 -0.01681 63 1PY 0.07647 -0.05908 -0.01766 -0.00458 -0.00349 64 1PZ 0.03817 -0.01397 0.07238 -0.00418 0.01561 65 29 H 1S 0.10512 -0.06734 -0.01972 -0.13562 -0.16113 66 30 H 1S 0.08612 -0.07814 -0.04347 -0.13457 -0.17208 6 7 8 9 10 O O O O O Eigenvalues -- -0.87948 -0.80812 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.21022 -0.11962 -0.18797 -0.03422 -0.18291 2 1PX 0.14230 -0.09975 -0.14599 0.02457 0.13962 3 1PY 0.00677 0.16627 -0.15343 0.13896 0.05157 4 1PZ 0.01209 -0.10484 0.06061 -0.09585 0.01816 5 2 C 1S 0.22132 -0.09845 -0.17401 0.02626 0.24650 6 1PX 0.14576 0.14937 0.11621 0.00814 0.11633 7 1PY -0.07024 0.12903 -0.16242 -0.19350 -0.03371 8 1PZ 0.02448 -0.02265 0.06608 0.00398 0.03065 9 3 C 1S -0.27056 -0.03570 0.26859 -0.23136 -0.07512 10 1PX 0.04688 -0.16756 -0.01906 -0.01985 -0.09171 11 1PY -0.04311 -0.12947 -0.08267 -0.03985 -0.15554 12 1PZ 0.01381 -0.03653 0.07971 -0.04934 0.04234 13 4 H 1S -0.09768 -0.02172 0.18937 -0.11742 0.01448 14 5 C 1S 0.32587 0.00710 0.23505 0.31714 0.06763 15 1PX 0.04175 0.07987 0.03235 0.07004 0.00552 16 1PY 0.04405 -0.12276 -0.07118 0.02437 0.19541 17 1PZ -0.00954 -0.07881 0.05564 0.07172 0.09737 18 6 H 1S 0.15318 0.02241 0.16162 0.20109 0.03265 19 7 C 1S -0.17252 0.28476 -0.02214 0.23044 0.01885 20 1PX -0.08094 0.05815 -0.20953 0.11113 -0.09533 21 1PY 0.02770 0.08145 0.04040 0.06783 0.11612 22 1PZ -0.05776 -0.00095 -0.04180 -0.01778 -0.04649 23 8 H 1S -0.08035 0.16796 -0.00528 0.13208 0.05212 24 9 H 1S -0.06655 0.15212 -0.04271 0.14811 0.02100 25 10 C 1S 0.19331 -0.15408 0.28567 -0.21283 0.15317 26 1PX -0.09905 0.13299 -0.02557 0.12234 -0.04102 27 1PY -0.06639 0.09795 0.13745 -0.00681 0.14328 28 1PZ -0.06253 0.06341 0.04142 -0.00102 0.04036 29 11 H 1S 0.11257 -0.09321 0.16395 -0.12734 0.11266 30 12 H 1S 0.08270 -0.07150 0.16874 -0.13699 0.11835 31 13 C 1S 0.27605 -0.21010 -0.27021 0.06990 -0.19510 32 1PX -0.05979 0.06365 0.01697 0.01940 -0.01401 33 1PY 0.05718 -0.11740 0.15160 -0.15531 0.01058 34 1PZ -0.05087 0.08528 0.06376 -0.01138 0.10596 35 14 H 1S 0.15556 -0.12594 -0.16206 0.04478 -0.09897 36 15 H 1S 0.12279 -0.10080 -0.16088 0.05848 -0.14590 37 16 C 1S -0.09792 0.27350 -0.03032 0.12191 0.19527 38 1PX -0.10600 0.01662 0.12870 -0.10054 -0.03957 39 1PY 0.01475 -0.09432 -0.00234 -0.06673 -0.11992 40 1PZ -0.10945 0.07167 0.17618 -0.09523 0.10803 41 17 H 1S -0.04111 0.14757 0.00085 0.06438 0.15824 42 18 H 1S -0.03925 0.15978 -0.03518 0.09861 0.12525 43 19 C 1S 0.14418 0.24739 -0.02102 -0.27364 -0.04466 44 1PX -0.08012 -0.01806 0.16088 0.05930 -0.18694 45 1PY -0.03684 0.07415 -0.02527 -0.14032 -0.10111 46 1PZ 0.08239 0.04983 -0.02519 -0.06609 0.06744 47 20 H 1S 0.07574 0.13823 0.02196 -0.15712 -0.05582 48 21 H 1S 0.04081 0.14485 -0.04757 -0.18784 -0.05366 49 22 C 1S -0.25161 -0.17015 0.20065 0.22268 -0.20833 50 1PX -0.04738 -0.05614 0.08134 0.10690 -0.13048 51 1PY 0.04848 0.07607 0.04385 -0.05589 -0.13282 52 1PZ 0.12281 0.11864 0.06097 -0.03520 -0.09467 53 23 H 1S -0.14879 -0.10254 0.10745 0.11887 -0.14965 54 24 H 1S -0.10819 -0.08278 0.13461 0.15238 -0.14900 55 25 C 1S -0.29776 -0.15769 -0.19102 -0.10576 0.27512 56 1PX -0.08248 -0.09867 0.05933 0.10640 -0.00792 57 1PY -0.07076 -0.11620 0.05513 0.12299 0.03345 58 1PZ 0.05528 0.04027 0.08970 0.09334 -0.11836 59 26 H 1S -0.14428 -0.07867 -0.12900 -0.08962 0.18024 60 27 H 1S -0.16686 -0.09348 -0.10693 -0.06928 0.15309 61 28 C 1S 0.11811 0.26869 -0.01997 -0.14868 -0.24012 62 1PX -0.05355 -0.02211 -0.02437 0.00202 0.06552 63 1PY -0.01717 -0.08852 -0.02778 0.05849 0.17199 64 1PZ 0.13694 0.01550 0.15603 0.20027 -0.05177 65 29 H 1S 0.03916 0.13850 -0.03950 -0.13294 -0.14835 66 30 H 1S 0.05045 0.15908 0.00230 -0.09029 -0.17983 11 12 13 14 15 O O O O O Eigenvalues -- -0.65628 -0.62002 -0.60093 -0.58098 -0.56435 1 1 C 1S 0.12898 0.17750 -0.06716 0.03985 0.06497 2 1PX 0.23422 -0.23956 -0.09441 0.00858 0.11050 3 1PY 0.06923 0.04624 -0.12290 -0.01300 -0.07752 4 1PZ 0.00825 -0.03776 -0.17348 -0.03787 -0.04863 5 2 C 1S 0.16498 -0.07078 0.01562 -0.15813 0.03256 6 1PX -0.20652 0.07884 0.17240 -0.14506 -0.14139 7 1PY 0.05704 0.01659 -0.10191 -0.07943 -0.00432 8 1PZ -0.09432 0.03443 -0.15462 -0.06893 0.05920 9 3 C 1S -0.22435 -0.12082 0.00755 -0.07264 -0.11186 10 1PX -0.01735 -0.10567 -0.08754 0.06835 0.03568 11 1PY 0.02876 0.26265 0.01645 0.02695 0.01709 12 1PZ -0.07635 -0.19675 -0.24597 -0.04007 -0.22495 13 4 H 1S -0.17191 -0.25930 -0.16019 -0.04887 -0.18134 14 5 C 1S -0.17489 0.11169 -0.05286 0.19076 0.05397 15 1PX -0.08836 0.17445 -0.05335 -0.03416 -0.00066 16 1PY 0.05425 -0.06189 0.16174 -0.16444 -0.05410 17 1PZ -0.17315 0.08535 -0.22446 0.00016 0.14920 18 6 H 1S -0.21087 0.17426 -0.19903 0.12534 0.11919 19 7 C 1S -0.12896 -0.07482 -0.01482 -0.02652 -0.07073 20 1PX -0.01626 -0.03746 -0.08400 0.02742 -0.06610 21 1PY -0.02765 -0.27153 -0.16730 -0.01463 -0.14074 22 1PZ 0.07932 0.23595 -0.15465 0.02972 -0.20312 23 8 H 1S -0.04972 -0.10633 -0.15876 -0.00835 -0.19094 24 9 H 1S -0.11342 -0.21779 0.03306 -0.01664 0.04455 25 10 C 1S 0.15564 0.03174 0.02984 0.01631 0.09487 26 1PX -0.16999 0.00169 0.17034 -0.06785 0.09474 27 1PY 0.08962 -0.14320 -0.05243 0.01604 0.10862 28 1PZ 0.09464 0.25107 -0.05674 0.05245 -0.19828 29 11 H 1S 0.10506 -0.15979 -0.02365 0.00643 0.16446 30 12 H 1S 0.19061 0.13246 -0.08803 0.06354 -0.09320 31 13 C 1S -0.15455 -0.04887 -0.03842 -0.02437 -0.09571 32 1PX -0.07832 0.04777 0.26621 -0.06204 0.29336 33 1PY 0.00344 0.03318 0.06679 -0.02544 0.00995 34 1PZ 0.17346 0.27393 0.01588 0.06051 -0.07640 35 14 H 1S -0.05424 -0.10488 -0.20066 0.02159 -0.22809 36 15 H 1S -0.18802 -0.15869 0.06733 -0.06395 0.11003 37 16 C 1S 0.16842 0.05297 0.01988 0.02090 0.09538 38 1PX -0.15876 -0.08912 0.20988 -0.08567 0.16067 39 1PY -0.12156 0.19501 0.08694 -0.04241 -0.18814 40 1PZ 0.03480 -0.01870 -0.07058 -0.02889 -0.17258 41 17 H 1S 0.17652 0.04305 -0.13388 0.04367 -0.10125 42 18 H 1S 0.12408 -0.10190 -0.00141 0.03335 0.22846 43 19 C 1S -0.12806 0.04673 -0.01349 0.03694 0.01170 44 1PX -0.02981 0.02274 -0.00472 0.02681 0.01899 45 1PY -0.07520 -0.00260 -0.18232 0.31532 0.17554 46 1PZ -0.10310 0.08977 -0.13521 -0.24210 0.12684 47 20 H 1S -0.13448 0.07960 -0.11170 -0.06575 0.11375 48 21 H 1S -0.07361 -0.01013 -0.08241 0.26142 0.07312 49 22 C 1S 0.16978 -0.06620 0.02756 -0.02571 -0.03890 50 1PX 0.11216 -0.02641 -0.18068 -0.14106 0.18981 51 1PY 0.03748 -0.08209 0.00668 0.30864 0.04357 52 1PZ 0.00389 0.04109 0.05304 -0.25489 -0.06411 53 23 H 1S 0.12461 -0.09205 -0.05787 0.19758 0.08548 54 24 H 1S 0.11916 -0.00324 -0.06455 -0.26191 0.04516 55 25 C 1S -0.17016 0.06566 -0.02978 0.01648 0.00393 56 1PX -0.00082 0.06077 -0.20616 -0.17854 0.17643 57 1PY 0.00622 -0.05026 0.12526 0.24637 -0.09776 58 1PZ 0.12006 0.00515 0.12399 -0.18271 -0.17878 59 26 H 1S -0.12396 -0.01519 0.05809 0.23990 -0.02420 60 27 H 1S -0.12412 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1S 0.37274 0.17073 -0.03549 0.07523 -0.05165 10 1PX 0.01852 0.02526 -0.05192 -0.08527 -0.04977 11 1PY 0.24428 0.10374 0.01107 -0.06645 -0.02634 12 1PZ -0.03977 -0.14935 -0.09092 0.00029 -0.03205 13 4 H 1S -0.16493 0.02220 0.11549 -0.06752 0.06637 14 5 C 1S 0.10592 -0.13649 0.04055 0.17320 0.01300 15 1PX 0.01822 0.03509 0.00171 -0.01368 0.02946 16 1PY 0.12721 -0.13920 0.00364 0.17677 -0.09031 17 1PZ -0.08629 0.03323 0.01754 -0.01477 0.04061 18 6 H 1S 0.01756 0.01679 -0.04859 -0.05752 -0.09103 19 7 C 1S 0.18474 0.05787 -0.10321 -0.03942 -0.03734 20 1PX 0.00424 -0.05181 0.05674 -0.13522 -0.04768 21 1PY -0.09493 0.00516 -0.19908 -0.09709 -0.02391 22 1PZ -0.02996 -0.03248 -0.38512 0.06904 -0.00269 23 8 H 1S -0.03835 -0.03337 0.42130 0.06195 0.04832 24 9 H 1S -0.14844 -0.04827 -0.24700 0.15712 0.05007 25 10 C 1S -0.01808 -0.10864 -0.09028 -0.05783 0.00265 26 1PX -0.12181 -0.04256 0.00856 -0.08971 -0.03126 27 1PY 0.08759 -0.05395 -0.12385 -0.01786 -0.01100 28 1PZ -0.02440 -0.02895 0.40968 0.03708 0.04418 29 11 H 1S -0.08248 0.06680 0.40458 0.04010 0.02055 30 12 H 1S -0.03882 0.08180 -0.25448 -0.03102 -0.04826 31 13 C 1S 0.09532 -0.05582 -0.11284 -0.02969 -0.02395 32 1PX -0.00483 0.37772 -0.03176 0.33877 0.08375 33 1PY 0.01971 0.00371 0.08057 0.05258 0.02317 34 1PZ 0.09288 -0.01682 0.04334 -0.09430 -0.03483 35 14 H 1S -0.05480 0.35787 0.06606 0.30245 0.08567 36 15 H 1S 0.01492 -0.19651 0.13605 -0.23265 -0.04983 37 16 C 1S -0.11954 -0.21222 -0.06028 0.00223 0.07474 38 1PX 0.07101 -0.18145 0.02775 -0.20033 -0.07332 39 1PY -0.22515 0.13710 0.01207 0.01002 -0.03070 40 1PZ -0.15712 0.13083 -0.11495 0.06164 0.02726 41 17 H 1S 0.22473 -0.05617 0.12838 -0.17220 -0.11458 42 18 H 1S -0.17251 0.33270 -0.00252 0.07029 -0.04812 43 19 C 1S 0.08250 -0.12511 0.00476 0.17531 -0.00847 44 1PX -0.18828 0.00397 0.00729 -0.02602 -0.17229 45 1PY -0.14491 -0.12014 -0.02064 0.02764 0.25270 46 1PZ -0.14028 -0.02972 0.02275 0.09790 -0.32246 47 20 H 1S 0.17318 0.12611 -0.02163 -0.18799 0.29259 48 21 H 1S -0.05684 0.17198 0.02293 -0.11078 -0.36213 49 22 C 1S -0.06508 -0.04588 -0.01075 0.04298 -0.08303 50 1PX 0.07617 -0.00974 -0.00435 0.01001 -0.00273 51 1PY 0.00732 -0.04643 0.02508 0.14915 -0.26843 52 1PZ 0.00971 0.04898 -0.02617 -0.14745 0.27056 53 23 H 1S 0.02395 0.08666 -0.02145 -0.20092 0.36705 54 24 H 1S -0.01285 -0.01231 0.03570 0.10886 -0.19072 55 25 C 1S 0.03530 -0.04043 0.01049 0.07118 -0.09774 56 1PX 0.02420 -0.09448 -0.04534 0.08551 0.02086 57 1PY -0.00031 0.10259 0.02599 -0.11110 0.06030 58 1PZ 0.07155 0.00173 0.00207 0.00909 0.01725 59 26 H 1S 0.03683 -0.07968 -0.04435 0.06019 0.06033 60 27 H 1S -0.01006 0.13744 0.03485 -0.14829 0.08023 61 28 C 1S -0.05768 0.02373 -0.02036 -0.04004 -0.01675 62 1PX -0.06684 0.07456 0.04569 -0.07879 -0.04181 63 1PY -0.03577 0.02147 -0.02219 -0.03460 0.11580 64 1PZ -0.06405 0.04483 0.01378 -0.02871 -0.06343 65 29 H 1S -0.04805 0.06674 0.05257 -0.05183 -0.03350 66 30 H 1S 0.05626 -0.04786 -0.02693 0.05036 0.12242 56 57 58 59 60 V V V V V Eigenvalues -- 0.23141 0.23683 0.23855 0.24060 0.24149 1 1 C 1S 0.03753 -0.03887 -0.09804 -0.12237 0.01113 2 1PX 0.03878 0.08124 -0.03522 0.03733 -0.05058 3 1PY -0.07742 0.04246 0.04210 -0.02784 -0.02669 4 1PZ -0.00242 0.01089 -0.01980 0.06530 -0.00837 5 2 C 1S -0.15375 -0.05003 0.03742 -0.01901 0.04318 6 1PX -0.04802 0.02880 -0.04743 -0.11210 -0.01160 7 1PY 0.19280 0.04783 0.03669 -0.08231 0.00176 8 1PZ 0.00773 0.01724 -0.02136 -0.02601 0.01356 9 3 C 1S -0.00167 -0.12184 -0.01801 -0.15125 0.03256 10 1PX -0.02626 -0.07995 0.12487 -0.06956 0.00827 11 1PY -0.04161 0.16238 0.11811 0.16397 -0.06585 12 1PZ 0.07240 -0.23967 -0.00349 -0.25757 0.08992 13 4 H 1S -0.06749 0.35077 0.04665 0.37752 -0.11586 14 5 C 1S 0.28488 0.05286 -0.03404 -0.02073 -0.03288 15 1PX 0.01672 -0.00816 -0.02057 0.02535 -0.02800 16 1PY 0.10104 0.01143 0.04067 0.01058 -0.02974 17 1PZ 0.01321 -0.04428 -0.00658 0.01215 -0.07172 18 6 H 1S -0.20779 -0.01500 0.05542 -0.00312 0.06733 19 7 C 1S -0.04166 -0.28088 0.04151 0.21340 0.04666 20 1PX -0.02413 -0.07927 0.06176 0.05611 0.05086 21 1PY -0.02970 -0.19137 0.00478 0.05043 0.05952 22 1PZ 0.08660 0.15173 -0.04642 0.03353 -0.01995 23 8 H 1S 0.00574 0.23422 -0.00499 -0.17597 -0.05378 24 9 H 1S 0.11172 0.33895 -0.08729 -0.12785 -0.06907 25 10 C 1S 0.02535 0.07922 0.18509 -0.05153 0.16754 26 1PX -0.00353 0.02889 -0.11433 -0.00797 -0.08239 27 1PY 0.02942 0.07115 0.02944 -0.04717 0.01036 28 1PZ -0.04434 -0.17757 0.08523 -0.10429 0.01188 29 11 H 1S -0.06195 -0.19507 -0.11135 -0.01234 -0.12444 30 12 H 1S 0.01099 0.06905 -0.22675 0.10811 -0.15355 31 13 C 1S 0.00252 -0.16990 -0.16529 -0.19148 -0.16665 32 1PX -0.00016 -0.04335 0.08276 0.01191 0.03756 33 1PY 0.00357 -0.00394 0.06397 0.02547 -0.00339 34 1PZ -0.00400 0.20759 -0.03642 0.16640 0.05528 35 14 H 1S -0.00041 0.10689 0.18570 0.15659 0.14096 36 15 H 1S -0.00955 0.26412 0.06429 0.23352 0.12435 37 16 C 1S 0.02003 -0.08732 0.46920 0.00761 0.00443 38 1PX 0.00940 0.03496 -0.13402 -0.00989 -0.00340 39 1PY -0.01996 -0.01910 -0.18761 -0.04529 0.03347 40 1PZ -0.02256 -0.01337 0.09003 0.00946 -0.04307 41 17 H 1S 0.00442 0.07228 -0.42735 -0.02877 0.02121 42 18 H 1S -0.04299 0.02170 -0.36929 -0.03857 0.00105 43 19 C 1S 0.07209 -0.16505 -0.14527 0.33180 0.06366 44 1PX 0.06689 -0.00724 0.00862 -0.02184 0.10529 45 1PY -0.05375 -0.12153 -0.10737 0.14259 -0.00598 46 1PZ -0.00419 -0.02974 -0.00457 0.07713 0.00826 47 20 H 1S -0.06603 0.14547 0.10643 -0.26822 -0.10166 48 21 H 1S 0.00409 0.16845 0.17014 -0.27928 -0.01208 49 22 C 1S -0.11479 -0.01135 0.03336 0.02678 -0.44271 50 1PX 0.01556 -0.04276 0.01140 0.08615 -0.28940 51 1PY -0.08920 0.06307 0.03262 -0.05833 -0.00063 52 1PZ -0.01669 -0.04472 0.00270 0.01782 -0.03012 53 23 H 1S 0.11298 -0.04505 -0.04674 0.01087 0.34798 54 24 H 1S 0.03872 0.07119 -0.02153 -0.08568 0.46758 55 25 C 1S -0.08497 -0.08369 -0.02981 0.15900 0.11970 56 1PX -0.34572 0.04845 -0.00048 -0.08100 0.10418 57 1PY 0.23162 -0.04947 0.02289 0.04008 -0.01561 58 1PZ 0.07785 0.08712 0.01685 -0.12038 -0.01167 59 26 H 1S -0.21478 0.13561 0.02227 -0.21839 -0.03349 60 27 H 1S 0.40391 0.03824 0.04023 -0.08463 -0.16053 61 28 C 1S -0.09416 -0.10412 0.11993 0.02641 -0.17881 62 1PX 0.32383 -0.02301 0.01980 0.00845 0.00813 63 1PY -0.17659 0.06220 -0.08559 -0.05299 0.10054 64 1PZ 0.02578 -0.03900 -0.00181 0.04041 0.02374 65 29 H 1S 0.31429 0.02887 -0.06538 -0.00075 0.14570 66 30 H 1S -0.23170 0.12331 -0.14734 -0.05617 0.17571 61 62 63 64 65 V V V V V Eigenvalues -- 0.24201 0.24384 0.24453 0.24518 0.25103 1 1 C 1S 0.05895 0.01802 0.00655 0.07488 0.12095 2 1PX -0.06893 -0.00806 -0.01514 0.00882 0.10715 3 1PY -0.02519 -0.01247 -0.02234 0.06493 -0.23369 4 1PZ -0.01128 -0.00954 -0.00955 -0.07242 0.12857 5 2 C 1S 0.04368 0.02588 0.02361 -0.02626 -0.12102 6 1PX 0.00411 0.01036 0.01284 0.04653 0.12954 7 1PY -0.05012 -0.02079 0.06235 0.00291 0.19740 8 1PZ -0.00148 0.01582 -0.01307 0.01740 -0.02590 9 3 C 1S 0.09489 0.04551 0.00922 0.15455 -0.14038 10 1PX -0.00788 0.02560 0.02584 0.05149 -0.13686 11 1PY -0.15856 -0.04755 -0.01670 -0.10409 -0.09543 12 1PZ 0.15616 0.10067 0.05493 0.18642 -0.05068 13 4 H 1S -0.24254 -0.12508 -0.05406 -0.28997 0.11852 14 5 C 1S -0.01495 0.02619 0.18491 -0.06739 0.19552 15 1PX 0.02507 0.02199 0.12901 -0.04791 0.03603 16 1PY -0.05106 -0.08203 -0.08812 0.07341 0.07571 17 1PZ 0.02327 -0.03627 0.09560 0.01882 0.13410 18 6 H 1S -0.02403 -0.03533 -0.29610 0.09501 -0.21937 19 7 C 1S -0.03396 0.15650 0.02168 -0.14560 0.33215 20 1PX 0.06540 -0.02746 -0.02214 -0.13107 0.08272 21 1PY 0.05070 0.11186 0.02031 0.00253 0.10833 22 1PZ -0.01555 -0.02244 0.01482 0.05617 -0.02409 23 8 H 1S 0.00398 -0.16287 -0.03855 0.05444 -0.25342 24 9 H 1S -0.01551 -0.13341 0.00257 0.16731 -0.26166 25 10 C 1S 0.36222 -0.23797 -0.08949 -0.20831 0.00439 26 1PX -0.15547 0.09166 0.04027 0.14424 -0.07994 27 1PY 0.05433 -0.13592 -0.03588 -0.11307 -0.03854 28 1PZ 0.01275 -0.05618 -0.01468 -0.09543 -0.02414 29 11 H 1S -0.28478 0.19380 0.07109 0.14821 -0.01562 30 12 H 1S -0.32037 0.24507 0.08923 0.26254 -0.01382 31 13 C 1S -0.27012 -0.19464 -0.02627 -0.26185 -0.07362 32 1PX 0.05701 -0.00620 -0.00784 -0.04084 0.02909 33 1PY -0.04397 0.10244 0.03844 0.10840 -0.01975 34 1PZ 0.11184 0.10364 0.00283 0.16611 0.06040 35 14 H 1S 0.22028 0.14348 0.01699 0.16693 0.06566 36 15 H 1S 0.21296 0.20065 0.02410 0.30118 0.07330 37 16 C 1S -0.15055 0.11607 0.09097 0.03354 -0.14246 38 1PX 0.02308 -0.02296 -0.01288 -0.00152 0.02591 39 1PY 0.13528 -0.04350 -0.03781 0.00834 0.07644 40 1PZ -0.09865 -0.06538 -0.00604 -0.11883 -0.03422 41 17 H 1S 0.16850 -0.05826 -0.06255 0.03527 0.11334 42 18 H 1S 0.14468 -0.12222 -0.08535 -0.04694 0.12094 43 19 C 1S 0.04159 0.03035 -0.20603 -0.04650 -0.25001 44 1PX -0.04503 0.02918 -0.03767 -0.02313 0.02220 45 1PY 0.07794 0.01704 -0.07924 -0.00565 -0.11085 46 1PZ 0.00715 0.03943 -0.04727 -0.04727 -0.04141 47 20 H 1S -0.01525 -0.05751 0.18752 0.06769 0.17847 48 21 H 1S -0.08455 -0.00235 0.15884 0.00615 0.21933 49 22 C 1S 0.25266 0.09097 0.10844 -0.06880 -0.04942 50 1PX 0.16443 0.00001 0.08219 -0.01466 -0.06337 51 1PY -0.01909 0.00292 0.05841 -0.00867 0.04529 52 1PZ 0.01257 -0.11394 0.08333 0.07672 0.02683 53 23 H 1S -0.18588 -0.11822 -0.07730 0.08881 0.02816 54 24 H 1S -0.26851 -0.01227 -0.12811 0.01673 0.06629 55 25 C 1S -0.03061 -0.31506 0.35376 0.12864 -0.03907 56 1PX -0.06877 0.00648 -0.03945 0.01636 0.07595 57 1PY -0.01896 -0.09675 -0.03002 0.07940 0.02064 58 1PZ -0.02096 0.20651 -0.21249 -0.09392 0.03706 59 26 H 1S -0.01661 0.34185 -0.34675 -0.14769 0.08170 60 27 H 1S 0.04729 0.23031 -0.29394 -0.08866 0.00646 61 28 C 1S -0.03027 -0.22661 -0.29470 0.27408 0.18507 62 1PX -0.00231 0.03053 -0.00947 -0.04447 -0.08604 63 1PY 0.03322 0.17275 0.12052 -0.15669 -0.08051 64 1PZ 0.01670 -0.02034 0.06255 -0.01314 -0.09736 65 29 H 1S 0.02038 0.17042 0.23523 -0.22997 -0.22756 66 30 H 1S 0.04193 0.23702 0.27638 -0.25002 -0.11423 66 V Eigenvalues -- 0.25300 1 1 C 1S 0.14579 2 1PX 0.15704 3 1PY -0.08771 4 1PZ 0.06291 5 2 C 1S -0.13886 6 1PX 0.20533 7 1PY 0.05124 8 1PZ 0.06662 9 3 C 1S -0.07513 10 1PX -0.09172 11 1PY -0.04209 12 1PZ -0.01351 13 4 H 1S 0.05599 14 5 C 1S -0.23266 15 1PX -0.28691 16 1PY 0.18068 17 1PZ -0.32603 18 6 H 1S 0.55157 19 7 C 1S 0.12164 20 1PX -0.00218 21 1PY 0.03823 22 1PZ -0.00701 23 8 H 1S -0.09296 24 9 H 1S -0.08150 25 10 C 1S -0.03159 26 1PX -0.02708 27 1PY -0.02396 28 1PZ -0.00395 29 11 H 1S 0.02073 30 12 H 1S 0.01424 31 13 C 1S -0.00458 32 1PX 0.01881 33 1PY -0.00067 34 1PZ 0.00644 35 14 H 1S 0.01539 36 15 H 1S -0.00494 37 16 C 1S -0.04182 38 1PX 0.00133 39 1PY 0.00968 40 1PZ -0.01644 41 17 H 1S 0.03076 42 18 H 1S 0.01770 43 19 C 1S -0.15231 44 1PX -0.04393 45 1PY -0.03068 46 1PZ -0.06487 47 20 H 1S 0.14983 48 21 H 1S 0.08527 49 22 C 1S 0.07703 50 1PX 0.04214 51 1PY 0.01161 52 1PZ 0.03621 53 23 H 1S -0.04486 54 24 H 1S -0.08825 55 25 C 1S 0.07252 56 1PX -0.07195 57 1PY -0.00427 58 1PZ -0.04796 59 26 H 1S -0.10407 60 27 H 1S -0.02128 61 28 C 1S -0.14410 62 1PX 0.17744 63 1PY -0.02942 64 1PZ 0.12505 65 29 H 1S 0.25364 66 30 H 1S -0.02203 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09138 2 1PX -0.00606 0.96141 3 1PY 0.02521 0.00368 0.95681 4 1PZ 0.00147 -0.01974 0.01485 0.99379 5 2 C 1S 0.30294 0.47916 0.06379 0.14190 1.09570 6 1PX -0.46813 -0.56386 -0.07626 -0.18812 0.00382 7 1PY 0.08475 0.10019 0.14687 0.09201 0.02342 8 1PZ -0.12868 -0.27448 0.22218 0.57315 0.03634 9 3 C 1S 0.29454 -0.22706 -0.44200 0.08706 -0.02569 10 1PX 0.14667 0.03528 -0.39808 -0.22993 -0.01039 11 1PY 0.45672 -0.35850 -0.30520 0.44741 -0.00486 12 1PZ -0.10901 0.03096 0.33675 0.37062 0.00251 13 4 H 1S -0.01769 0.01613 0.03144 0.00928 -0.01759 14 5 C 1S -0.01781 -0.00218 -0.00690 -0.00941 0.27108 15 1PX 0.02192 -0.00562 0.02455 0.01112 -0.11526 16 1PY -0.00684 -0.00883 -0.01763 -0.01305 0.46233 17 1PZ -0.00323 0.00502 -0.00091 -0.01368 -0.00135 18 6 H 1S 0.03887 0.05030 -0.01708 -0.03347 -0.01256 19 7 C 1S 0.24586 -0.21254 0.29605 -0.20621 -0.01354 20 1PX 0.24008 -0.08899 0.26719 -0.18914 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0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.242555 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878309 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867438 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277789 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861053 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860009 19 C 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 C 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.250886 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859336 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863706 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.243132 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878847 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871166 25 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 C 4.249955 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869351 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879450 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.239373 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.859295 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873591 Mulliken charges: 1 1 C -0.003383 2 C -0.061442 3 C -0.123353 4 H 0.146249 5 C -0.183658 6 H 0.124900 7 C -0.266715 8 H 0.140311 9 H 0.141381 10 C -0.244671 11 H 0.122616 12 H 0.133007 13 C -0.242555 14 H 0.121691 15 H 0.132562 16 C -0.277789 17 H 0.138947 18 H 0.139991 19 C -0.250886 20 H 0.140664 21 H 0.136294 22 C -0.243132 23 H 0.121153 24 H 0.128834 25 C -0.249955 26 H 0.130649 27 H 0.120550 28 C -0.239373 29 H 0.140705 30 H 0.126409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003383 2 C -0.061442 3 C 0.022897 5 C -0.058759 7 C 0.014977 10 C 0.010951 13 C 0.011699 16 C 0.001148 19 C 0.026071 22 C 0.006855 25 C 0.001245 28 C 0.027741 APT charges: 1 1 C 0.037464 2 C -0.173366 3 C 0.033346 4 H 0.091238 5 C -0.085962 6 H 0.121125 7 C -0.288421 8 H 0.134658 9 H 0.122110 10 C -0.218100 11 H 0.115264 12 H 0.125294 13 C -0.215359 14 H 0.115785 15 H 0.111864 16 C -0.348347 17 H 0.132788 18 H 0.134275 19 C -0.232602 20 H 0.144232 21 H 0.119090 22 C -0.215147 23 H 0.115741 24 H 0.119308 25 C -0.233774 26 H 0.097808 27 H 0.113456 28 C -0.198782 29 H 0.107484 30 H 0.117334 Sum of APT charges = -0.00020 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037464 2 C -0.173366 3 C 0.124584 5 C 0.035163 7 C -0.031653 10 C 0.022458 13 C 0.012290 16 C -0.081284 19 C 0.030720 22 C 0.019902 25 C -0.022509 28 C 0.026035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0418 Z= -0.9413 Tot= 0.9539 N-N= 4.165649264795D+02 E-N=-7.493452720912D+02 KE=-4.355730523533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096798 -1.165243 2 O -1.060301 -1.128015 3 O -0.979938 -1.037330 4 O -0.960403 -1.028356 5 O -0.936018 -1.004563 6 O -0.879477 -0.942614 7 O -0.808125 -0.861920 8 O -0.787435 -0.841121 9 O -0.746785 -0.811153 10 O -0.729539 -0.785849 11 O -0.656282 -0.722248 12 O -0.620021 -0.666342 13 O -0.600926 -0.641303 14 O -0.580977 -0.629589 15 O -0.564348 -0.614903 16 O -0.551965 -0.579125 17 O -0.527359 -0.575225 18 O -0.526721 -0.568750 19 O -0.502930 -0.542390 20 O -0.491358 -0.522673 21 O -0.481928 -0.521023 22 O -0.467562 -0.497477 23 O -0.463371 -0.509575 24 O -0.460299 -0.502368 25 O -0.445003 -0.509670 26 O -0.433190 -0.482504 27 O -0.428843 -0.465110 28 O -0.417745 -0.473967 29 O -0.416595 -0.462667 30 O -0.404733 -0.449150 31 O -0.392973 -0.455821 32 O -0.329742 -0.412670 33 O -0.273582 -0.367938 34 V 0.006235 -0.332376 35 V 0.064679 -0.299467 36 V 0.150784 -0.218364 37 V 0.152220 -0.220573 38 V 0.154120 -0.223045 39 V 0.158271 -0.212582 40 V 0.159404 -0.228678 41 V 0.167689 -0.225269 42 V 0.174005 -0.229664 43 V 0.178784 -0.218942 44 V 0.184144 -0.246999 45 V 0.189275 -0.221034 46 V 0.204825 -0.246506 47 V 0.209604 -0.259361 48 V 0.211068 -0.262560 49 V 0.212302 -0.259813 50 V 0.213271 -0.252433 51 V 0.218263 -0.241101 52 V 0.223591 -0.252342 53 V 0.224919 -0.256945 54 V 0.226428 -0.245557 55 V 0.230231 -0.242792 56 V 0.231408 -0.254306 57 V 0.236830 -0.265460 58 V 0.238549 -0.271452 59 V 0.240596 -0.266727 60 V 0.241489 -0.271306 61 V 0.242006 -0.266865 62 V 0.243841 -0.267495 63 V 0.244527 -0.276811 64 V 0.245181 -0.262242 65 V 0.251025 -0.247085 66 V 0.253000 -0.244060 Total kinetic energy from orbitals=-4.355730523533D+01 Exact polarizability: 136.531 -4.046 94.235 -2.567 -1.514 66.301 Approx polarizability: 90.913 -0.471 70.979 1.466 -3.978 47.568 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 --- -494.9640 -2.0630 -1.6076 -0.7166 0.1267 0.8756 Low frequencies --- 1.8373 53.2972 84.2764 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3897892 8.3924289 9.3884360 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 -- -494.9640 53.2971 84.2764 Red. masses -- 3.0781 2.7987 2.3687 Frc consts -- 0.4443 0.0047 0.0099 IR Inten -- 5.9019 0.1354 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 0.01 0.00 0.08 -0.02 0.01 0.03 2 6 0.04 -0.08 0.05 0.02 -0.01 0.08 -0.01 -0.01 -0.03 3 6 -0.17 0.08 -0.01 0.00 0.01 0.06 -0.01 0.02 0.06 4 1 0.25 -0.31 -0.34 -0.01 0.00 0.06 0.04 0.02 0.05 5 6 0.32 0.08 0.02 0.00 -0.02 0.04 -0.02 -0.01 -0.10 6 1 0.62 0.22 -0.14 0.02 -0.05 0.01 0.01 -0.06 -0.15 7 6 0.02 -0.04 -0.02 0.04 0.01 0.06 -0.03 0.00 0.02 8 1 0.05 -0.06 0.01 -0.06 -0.02 0.12 -0.11 -0.02 0.06 9 1 0.02 -0.03 -0.01 0.14 0.09 0.13 0.03 0.06 0.07 10 6 0.00 0.01 -0.02 0.09 -0.03 -0.13 0.00 -0.04 -0.10 11 1 0.01 0.03 -0.01 0.19 -0.06 -0.22 0.09 -0.11 -0.21 12 1 0.01 0.02 -0.01 -0.04 0.00 -0.23 -0.10 0.04 -0.19 13 6 -0.04 0.01 -0.02 0.17 -0.04 -0.08 0.04 -0.07 0.02 14 1 -0.04 0.04 -0.05 0.21 -0.07 -0.22 0.07 -0.10 -0.05 15 1 -0.01 -0.01 0.01 0.30 -0.07 0.01 0.13 -0.16 0.10 16 6 -0.12 0.03 0.02 0.02 0.02 0.02 -0.07 0.04 0.15 17 1 -0.15 0.01 -0.02 -0.04 0.13 -0.02 -0.08 0.25 0.18 18 1 -0.05 0.03 0.04 -0.01 -0.03 0.12 -0.19 -0.05 0.31 19 6 -0.01 0.00 0.04 0.02 -0.02 0.05 0.00 -0.01 0.01 20 1 0.02 0.03 0.00 0.11 -0.11 0.01 -0.05 0.02 0.04 21 1 -0.07 -0.02 0.03 0.01 0.02 0.15 0.02 -0.03 -0.04 22 6 -0.01 0.02 0.00 -0.10 0.02 -0.10 0.07 -0.03 0.09 23 1 -0.04 0.03 -0.01 -0.19 0.05 -0.13 0.18 -0.03 0.16 24 1 0.00 0.03 -0.01 -0.03 0.01 -0.22 -0.01 -0.09 0.16 25 6 0.00 0.00 0.00 -0.20 0.05 -0.05 0.10 0.03 -0.02 26 1 0.00 -0.02 -0.01 -0.31 0.07 0.07 0.23 0.09 -0.10 27 1 0.01 -0.01 0.01 -0.28 0.09 -0.18 0.15 -0.01 0.08 28 6 -0.01 -0.02 0.01 -0.07 0.00 0.02 -0.07 0.07 -0.14 29 1 -0.07 0.07 0.10 -0.09 -0.06 0.09 -0.10 0.27 -0.18 30 1 -0.06 -0.05 -0.06 0.00 0.04 -0.02 -0.22 -0.02 -0.23 4 5 6 A A A Frequencies -- 99.7316 160.5046 189.2050 Red. masses -- 2.4146 2.1885 1.6727 Frc consts -- 0.0142 0.0332 0.0353 IR Inten -- 0.1233 1.6979 0.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.01 -0.03 -0.04 0.00 -0.01 0.02 2 6 -0.02 0.02 -0.04 -0.02 -0.04 -0.06 -0.01 -0.02 0.02 3 6 -0.01 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.01 0.02 4 1 0.02 -0.08 -0.05 0.01 -0.04 -0.03 -0.04 0.02 0.04 5 6 0.03 0.04 0.01 -0.02 -0.05 -0.02 -0.03 -0.03 0.00 6 1 0.08 0.11 0.00 -0.13 -0.03 0.08 -0.04 -0.06 -0.01 7 6 -0.09 0.08 0.20 -0.02 0.02 0.05 0.03 -0.01 -0.01 8 1 -0.22 -0.04 0.40 -0.05 -0.04 0.15 0.06 0.01 -0.05 9 1 -0.06 0.33 0.28 0.01 0.14 0.09 0.04 -0.06 -0.02 10 6 -0.04 0.00 0.03 0.00 0.04 -0.05 0.03 0.01 0.00 11 1 0.00 0.02 0.02 0.09 0.01 -0.13 0.03 0.01 0.00 12 1 -0.15 -0.10 -0.03 -0.08 0.11 -0.12 0.03 0.03 0.00 13 6 0.10 0.02 -0.07 -0.03 0.02 0.02 0.00 0.01 0.01 14 1 0.15 -0.03 -0.22 -0.03 0.04 -0.01 0.00 0.03 0.02 15 1 0.23 0.11 0.00 0.00 -0.04 0.06 -0.01 0.00 0.00 16 6 0.02 0.00 -0.06 -0.11 0.06 0.08 0.00 0.00 0.00 17 1 -0.03 0.01 -0.10 -0.09 0.29 0.15 0.00 -0.01 -0.01 18 1 0.02 0.00 -0.05 -0.31 -0.01 0.18 0.01 0.01 -0.01 19 6 -0.04 0.03 -0.13 -0.02 -0.02 0.01 -0.02 -0.01 0.05 20 1 -0.06 0.16 -0.15 -0.04 -0.10 0.04 0.04 -0.15 0.06 21 1 -0.08 -0.03 -0.24 -0.02 0.01 0.09 -0.03 0.05 0.22 22 6 0.01 -0.03 -0.03 -0.01 0.07 -0.03 -0.07 0.13 -0.09 23 1 0.03 -0.08 -0.07 -0.11 0.12 -0.05 -0.36 0.21 -0.21 24 1 -0.01 0.02 0.04 0.06 0.14 -0.08 0.14 0.35 -0.21 25 6 0.07 -0.11 0.01 0.04 0.02 -0.01 0.11 -0.08 0.02 26 1 0.13 -0.18 -0.09 -0.07 -0.03 0.06 0.25 -0.24 -0.23 27 1 0.12 -0.17 0.12 0.04 0.12 -0.08 0.26 -0.18 0.29 28 6 0.00 -0.04 0.04 0.21 -0.07 0.03 -0.05 0.01 -0.01 29 1 -0.01 0.00 0.04 0.30 -0.33 -0.02 -0.07 0.16 -0.05 30 1 -0.06 -0.07 0.08 0.42 0.05 0.15 -0.19 -0.07 -0.04 7 8 9 A A A Frequencies -- 215.8051 251.0340 318.1321 Red. masses -- 2.4123 1.6554 2.8381 Frc consts -- 0.0662 0.0615 0.1692 IR Inten -- 1.2097 0.6060 0.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.06 -0.01 0.00 -0.03 -0.07 0.06 0.10 2 6 0.00 -0.05 0.05 -0.01 -0.01 -0.02 -0.06 -0.07 -0.05 3 6 0.00 -0.09 0.03 -0.02 0.02 0.01 -0.14 0.14 0.21 4 1 -0.05 -0.09 0.05 -0.03 0.03 0.02 -0.15 0.21 0.24 5 6 -0.02 -0.06 0.02 -0.02 -0.01 -0.01 0.00 -0.05 -0.08 6 1 -0.06 -0.12 0.02 -0.03 -0.01 0.00 0.10 0.04 -0.10 7 6 0.13 -0.05 -0.01 0.00 -0.02 -0.08 0.00 0.03 -0.03 8 1 0.22 -0.01 -0.08 0.12 0.05 -0.20 0.01 0.10 -0.14 9 1 0.17 -0.18 -0.02 -0.09 -0.18 -0.16 0.03 -0.10 -0.04 10 6 0.11 0.06 -0.01 -0.03 -0.03 0.14 0.00 0.02 -0.02 11 1 0.16 0.07 -0.02 -0.25 0.06 0.33 0.00 -0.01 -0.04 12 1 0.12 0.12 -0.01 0.13 -0.25 0.29 0.00 0.04 -0.03 13 6 0.02 0.05 0.02 0.13 0.01 -0.07 0.04 0.01 0.02 14 1 0.00 0.12 0.04 0.23 -0.05 -0.35 0.04 -0.02 0.02 15 1 -0.01 0.01 0.01 0.38 0.13 0.08 0.03 0.03 0.01 16 6 -0.02 0.00 0.00 -0.05 0.04 0.03 0.07 -0.02 -0.01 17 1 -0.03 0.03 0.00 -0.10 0.23 0.01 -0.03 -0.41 -0.20 18 1 -0.09 0.00 -0.03 -0.17 -0.03 0.16 0.46 0.11 -0.16 19 6 -0.16 0.10 -0.14 -0.02 0.00 0.00 -0.06 -0.06 -0.01 20 1 -0.21 0.45 -0.21 -0.03 -0.01 0.01 -0.09 -0.07 0.02 21 1 -0.36 -0.08 -0.39 -0.02 0.00 0.01 -0.06 -0.06 0.01 22 6 -0.05 0.04 0.03 -0.01 0.01 0.01 0.00 -0.01 0.01 23 1 0.07 -0.01 0.06 -0.01 0.01 0.01 0.01 0.03 0.05 24 1 -0.15 0.03 0.16 -0.01 0.01 0.01 -0.02 -0.01 0.02 25 6 0.00 0.03 0.00 0.00 0.01 0.00 0.04 0.01 -0.05 26 1 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 0.01 -0.01 27 1 0.03 0.04 0.03 0.01 0.02 -0.01 0.05 0.08 -0.09 28 6 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.12 -0.06 -0.06 29 1 0.00 0.04 -0.02 0.03 -0.03 -0.02 0.17 -0.19 -0.09 30 1 -0.01 0.01 -0.06 0.04 0.01 0.01 0.24 0.01 0.00 10 11 12 A A A Frequencies -- 376.9031 416.8943 450.3420 Red. masses -- 3.9689 2.8719 3.5875 Frc consts -- 0.3322 0.2941 0.4287 IR Inten -- 2.5966 8.1474 3.7897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.25 -0.10 0.05 0.15 0.11 0.14 0.10 2 6 0.00 0.09 0.10 -0.07 0.10 0.01 0.11 -0.08 0.17 3 6 -0.08 -0.08 0.07 0.12 -0.12 -0.05 0.09 0.12 -0.04 4 1 -0.18 -0.18 0.03 0.23 -0.29 -0.17 0.06 0.02 -0.07 5 6 -0.05 0.06 0.06 0.02 0.12 -0.13 0.04 -0.12 -0.03 6 1 -0.15 0.00 0.10 0.18 0.25 -0.17 0.01 -0.25 -0.07 7 6 -0.02 -0.15 0.04 -0.01 -0.01 -0.03 -0.08 -0.03 0.01 8 1 0.04 0.00 -0.21 0.10 0.14 -0.29 -0.18 0.05 -0.12 9 1 0.05 -0.45 -0.01 0.06 -0.33 -0.08 -0.11 -0.12 -0.03 10 6 -0.04 -0.02 -0.02 -0.01 0.06 -0.02 -0.10 -0.08 -0.02 11 1 0.03 0.06 0.01 0.03 0.01 -0.09 -0.12 0.01 0.07 12 1 -0.06 -0.04 -0.03 -0.05 0.14 -0.07 -0.08 -0.18 0.02 13 6 -0.09 0.01 -0.10 0.05 0.04 0.04 -0.10 -0.03 -0.12 14 1 -0.09 0.03 -0.11 0.06 0.00 0.03 -0.13 -0.11 0.05 15 1 -0.09 0.01 -0.11 0.06 0.05 0.05 -0.23 -0.04 -0.19 16 6 -0.10 0.04 -0.07 0.05 -0.01 0.01 0.07 0.18 -0.03 17 1 -0.14 0.11 -0.10 0.10 0.11 0.08 0.10 0.34 0.05 18 1 -0.16 0.02 -0.04 -0.12 -0.03 -0.01 0.01 0.10 0.13 19 6 0.13 -0.06 -0.08 -0.03 0.03 0.08 -0.03 0.04 0.03 20 1 0.20 -0.08 -0.11 0.01 -0.10 0.09 0.04 0.33 -0.10 21 1 0.18 -0.05 -0.09 0.10 0.10 0.15 -0.25 -0.10 -0.12 22 6 0.14 -0.02 -0.12 -0.10 -0.06 0.05 -0.07 0.01 0.02 23 1 0.12 0.01 -0.10 -0.04 -0.09 0.07 -0.07 0.00 0.01 24 1 0.17 -0.03 -0.17 -0.15 -0.11 0.08 -0.07 0.02 0.04 25 6 0.07 0.04 -0.07 -0.01 -0.08 -0.03 0.00 -0.03 0.00 26 1 0.07 0.05 -0.06 0.01 -0.12 -0.08 0.00 -0.07 -0.03 27 1 0.00 -0.05 -0.11 0.07 -0.04 0.03 0.07 0.02 0.04 28 6 0.06 0.14 0.04 0.02 -0.09 -0.04 0.03 -0.09 -0.06 29 1 0.08 0.09 0.02 0.07 -0.23 -0.04 0.04 -0.12 -0.06 30 1 0.09 0.15 0.09 0.09 -0.04 0.11 0.07 -0.07 -0.08 13 14 15 A A A Frequencies -- 473.6433 508.2452 546.1745 Red. masses -- 3.3461 3.6795 2.5818 Frc consts -- 0.4423 0.5600 0.4538 IR Inten -- 1.8031 0.3139 10.7463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.05 -0.02 0.03 -0.09 0.08 -0.13 -0.09 2 6 -0.02 0.07 0.06 -0.07 -0.04 0.21 0.05 0.08 -0.03 3 6 -0.11 0.08 -0.10 0.03 0.01 -0.08 -0.02 0.00 0.13 4 1 -0.05 0.02 -0.14 0.06 0.06 -0.05 -0.21 0.19 0.27 5 6 -0.06 0.06 -0.07 0.04 -0.02 0.13 0.00 0.06 -0.03 6 1 -0.10 0.03 -0.04 -0.08 -0.13 0.15 -0.12 -0.01 0.02 7 6 0.13 0.13 0.03 -0.04 0.08 -0.05 0.01 -0.13 0.03 8 1 -0.03 0.11 0.08 -0.03 0.06 -0.02 0.02 -0.24 0.24 9 1 0.18 0.24 0.10 -0.07 0.12 -0.06 -0.01 0.08 0.07 10 6 0.21 -0.14 0.07 -0.05 0.05 -0.01 0.00 -0.01 0.00 11 1 0.03 -0.08 0.22 -0.06 -0.05 -0.08 0.04 0.08 0.06 12 1 0.34 -0.29 0.21 -0.06 0.11 -0.04 0.00 -0.05 0.02 13 6 -0.05 -0.12 -0.03 0.05 0.01 0.07 -0.03 0.03 -0.06 14 1 -0.15 0.11 0.10 0.09 -0.04 -0.02 -0.04 0.01 -0.02 15 1 -0.21 -0.25 -0.10 0.14 0.05 0.12 -0.07 0.03 -0.08 16 6 -0.11 -0.09 -0.01 0.03 -0.04 0.03 0.00 0.07 -0.01 17 1 -0.09 -0.02 0.02 0.07 -0.06 0.07 -0.07 0.03 -0.09 18 1 -0.10 -0.13 0.12 0.00 -0.04 0.00 0.07 0.09 -0.03 19 6 0.01 0.03 0.02 -0.07 -0.12 0.02 0.02 0.12 0.07 20 1 0.06 0.04 -0.02 0.06 -0.05 -0.07 0.10 -0.04 0.07 21 1 0.03 0.04 0.01 -0.13 -0.15 -0.02 0.12 0.20 0.19 22 6 -0.05 -0.03 0.00 -0.10 -0.10 -0.04 -0.13 -0.04 0.03 23 1 0.01 -0.04 0.03 0.09 -0.03 0.17 0.11 -0.12 0.12 24 1 -0.09 -0.07 0.03 -0.23 -0.28 0.03 -0.30 -0.23 0.15 25 6 0.01 -0.03 -0.05 0.06 0.00 -0.21 -0.01 -0.04 -0.10 26 1 0.05 -0.08 -0.11 0.21 -0.12 -0.42 0.12 -0.16 -0.29 27 1 0.07 -0.04 0.02 0.16 -0.11 -0.01 0.15 -0.06 0.10 28 6 0.03 -0.01 -0.02 0.10 0.18 0.03 0.03 0.01 -0.02 29 1 0.10 -0.16 -0.06 0.05 0.14 0.11 0.03 -0.11 0.02 30 1 0.13 0.05 0.12 0.13 0.18 0.00 0.09 0.05 0.07 16 17 18 A A A Frequencies -- 588.5206 664.6766 728.9125 Red. masses -- 2.3577 2.3287 1.2915 Frc consts -- 0.4811 0.6062 0.4043 IR Inten -- 28.1657 0.6868 14.4006 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.04 -0.05 -0.08 -0.10 0.02 0.04 0.02 2 6 0.08 0.06 0.17 -0.10 0.06 0.18 0.00 0.01 0.01 3 6 -0.08 0.04 -0.06 0.04 -0.05 0.08 0.00 -0.03 -0.04 4 1 -0.03 0.02 -0.07 -0.08 0.15 0.22 -0.47 0.52 0.39 5 6 -0.05 0.02 -0.09 0.00 0.10 -0.08 0.08 0.00 0.00 6 1 -0.20 -0.19 -0.07 0.14 0.12 -0.16 0.15 0.06 -0.01 7 6 -0.02 -0.03 -0.01 0.01 0.00 -0.05 -0.01 0.02 0.02 8 1 0.03 -0.04 0.00 -0.04 -0.15 0.22 0.03 0.07 -0.08 9 1 -0.08 -0.04 -0.04 0.02 0.27 0.04 -0.04 -0.07 -0.03 10 6 -0.07 0.05 0.00 0.02 0.01 -0.02 -0.01 0.01 0.02 11 1 0.07 -0.06 -0.16 -0.14 0.08 0.14 0.07 -0.03 -0.07 12 1 -0.17 0.21 -0.12 0.14 -0.12 0.11 -0.08 0.08 -0.05 13 6 0.03 0.01 0.09 0.01 0.02 -0.03 -0.01 0.00 0.00 14 1 0.14 -0.04 -0.23 -0.05 0.02 0.16 -0.01 0.03 -0.04 15 1 0.31 0.10 0.24 -0.16 -0.03 -0.12 0.01 0.03 0.01 16 6 -0.08 -0.10 0.02 0.06 0.05 0.01 -0.04 -0.07 -0.04 17 1 -0.06 -0.34 -0.03 0.02 0.17 0.00 -0.02 0.13 0.03 18 1 0.10 -0.01 -0.12 -0.04 0.02 0.05 -0.24 -0.13 0.05 19 6 0.09 0.08 0.02 -0.02 -0.09 0.01 0.00 0.02 0.01 20 1 0.18 0.32 -0.11 -0.02 0.14 -0.06 0.00 -0.01 0.01 21 1 -0.04 -0.03 -0.14 -0.10 -0.19 -0.21 0.02 0.03 0.03 22 6 0.02 0.01 -0.01 0.05 -0.03 0.00 -0.02 -0.01 0.01 23 1 -0.06 -0.01 -0.10 -0.23 0.08 -0.09 -0.03 -0.01 -0.01 24 1 0.09 0.07 -0.06 0.26 0.18 -0.15 -0.01 0.01 0.01 25 6 0.00 -0.03 0.03 0.02 -0.02 0.03 0.01 -0.02 -0.01 26 1 -0.02 -0.01 0.06 -0.07 0.10 0.19 -0.09 0.01 0.10 27 1 0.00 0.00 0.01 -0.09 0.03 -0.14 -0.03 0.08 -0.13 28 6 -0.01 -0.07 -0.05 0.00 -0.02 -0.04 0.04 -0.03 -0.01 29 1 0.08 -0.20 -0.13 0.04 -0.06 -0.09 -0.07 0.20 0.07 30 1 0.08 -0.02 0.07 0.00 -0.01 0.06 -0.16 -0.14 -0.16 19 20 21 A A A Frequencies -- 779.2036 809.6067 826.0706 Red. masses -- 1.2560 1.7332 1.6114 Frc consts -- 0.4493 0.6693 0.6479 IR Inten -- 5.9558 18.3455 8.3695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.01 0.06 0.02 0.03 0.06 2 6 -0.01 0.04 0.01 0.01 -0.02 0.05 0.02 -0.01 -0.09 3 6 0.00 -0.01 0.02 0.03 -0.08 0.03 0.06 -0.04 -0.02 4 1 0.14 -0.18 -0.12 -0.09 0.04 0.12 -0.08 0.06 0.08 5 6 0.03 0.00 -0.01 0.03 -0.05 0.00 0.00 0.00 0.03 6 1 -0.38 -0.18 0.19 0.12 -0.06 -0.07 0.12 0.11 0.00 7 6 0.00 0.01 -0.02 -0.01 0.05 -0.10 0.02 -0.01 -0.03 8 1 -0.06 -0.02 0.03 -0.23 -0.05 0.10 -0.17 -0.06 0.07 9 1 0.05 0.07 0.02 0.13 0.30 0.07 0.12 0.14 0.07 10 6 0.00 0.00 -0.03 -0.03 0.04 -0.09 0.00 -0.01 -0.05 11 1 -0.10 0.03 0.06 -0.38 0.10 0.18 -0.12 0.07 0.10 12 1 0.09 -0.07 0.06 0.25 -0.15 0.17 0.17 -0.08 0.09 13 6 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.08 0.01 0.01 14 1 0.01 0.00 -0.03 0.00 0.00 -0.04 0.04 -0.03 -0.30 15 1 0.03 -0.03 0.03 0.05 -0.02 0.06 0.21 -0.01 0.18 16 6 -0.01 0.02 0.03 -0.03 -0.04 0.02 -0.06 0.03 0.04 17 1 -0.02 -0.13 -0.02 -0.01 -0.10 0.02 0.03 -0.28 0.04 18 1 0.11 0.07 -0.07 -0.07 0.00 -0.09 0.09 0.13 -0.21 19 6 -0.03 0.04 0.00 0.04 0.03 -0.05 0.03 -0.01 0.07 20 1 0.03 -0.08 0.00 0.16 -0.14 -0.06 -0.14 0.31 0.06 21 1 0.05 0.10 0.10 0.04 0.11 0.17 -0.03 -0.14 -0.25 22 6 -0.03 -0.02 -0.01 0.03 0.07 -0.05 -0.03 -0.06 0.06 23 1 -0.03 -0.04 -0.03 0.36 -0.08 0.05 -0.36 0.07 -0.05 24 1 -0.04 0.03 0.05 -0.18 -0.13 0.12 0.19 0.08 -0.17 25 6 0.06 -0.05 -0.01 -0.03 0.04 0.04 -0.02 -0.01 -0.04 26 1 -0.20 0.03 0.26 0.05 -0.07 -0.09 0.04 0.01 -0.08 27 1 -0.10 0.14 -0.33 0.07 -0.04 0.20 0.01 -0.01 -0.02 28 6 0.08 -0.02 0.00 -0.02 -0.05 0.00 0.01 0.05 0.00 29 1 -0.06 0.39 0.00 -0.01 -0.10 0.01 -0.02 0.02 0.07 30 1 -0.30 -0.23 -0.16 0.05 -0.02 -0.06 0.04 0.06 -0.02 22 23 24 A A A Frequencies -- 841.4742 885.9784 908.6747 Red. masses -- 1.7873 1.8159 1.9376 Frc consts -- 0.7457 0.8398 0.9426 IR Inten -- 5.7876 67.3513 7.5997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.01 -0.01 -0.03 -0.01 -0.04 -0.08 2 6 0.04 -0.01 -0.06 -0.04 0.04 0.01 -0.01 -0.01 0.02 3 6 -0.05 -0.03 0.07 0.03 -0.03 0.00 0.06 -0.07 0.03 4 1 0.06 -0.13 -0.03 -0.04 0.11 0.08 0.03 0.01 0.08 5 6 0.04 -0.03 0.02 0.15 0.04 -0.06 -0.04 0.00 0.01 6 1 -0.26 -0.18 0.14 -0.51 -0.32 0.23 0.15 0.16 -0.04 7 6 -0.05 0.08 -0.02 -0.01 0.05 0.04 -0.03 0.12 0.08 8 1 0.01 0.10 -0.08 0.09 0.13 -0.13 0.23 0.28 -0.26 9 1 -0.04 -0.02 -0.04 -0.03 -0.14 -0.03 -0.14 -0.27 -0.10 10 6 -0.03 0.06 -0.04 0.02 -0.02 0.00 0.02 -0.01 -0.01 11 1 -0.21 0.04 0.06 0.08 0.00 -0.01 0.06 0.05 0.02 12 1 0.02 -0.09 0.03 -0.04 -0.06 -0.03 -0.10 -0.20 -0.06 13 6 0.09 0.01 -0.01 -0.03 -0.01 -0.03 -0.02 -0.02 -0.06 14 1 -0.06 0.09 0.36 -0.01 0.01 -0.10 -0.04 0.08 -0.05 15 1 -0.25 -0.05 -0.19 0.03 -0.07 0.02 -0.03 -0.21 -0.03 16 6 0.02 -0.09 -0.02 -0.02 0.04 0.03 -0.06 0.05 0.07 17 1 -0.10 0.20 -0.07 -0.01 -0.14 -0.01 -0.06 -0.27 -0.04 18 1 -0.19 -0.19 0.17 0.12 0.11 -0.10 0.18 0.16 -0.16 19 6 0.09 0.06 0.08 -0.01 -0.07 -0.07 0.04 0.01 0.08 20 1 0.00 0.38 0.01 -0.07 -0.17 0.02 0.05 0.25 -0.02 21 1 0.00 -0.08 -0.22 0.12 -0.02 -0.07 -0.17 -0.10 -0.05 22 6 0.00 -0.03 0.03 -0.01 -0.01 0.03 0.05 0.07 -0.05 23 1 -0.18 0.02 -0.06 -0.07 -0.03 -0.05 0.24 0.08 0.14 24 1 0.12 0.00 -0.14 0.08 0.03 -0.05 -0.09 -0.15 -0.01 25 6 -0.03 -0.01 -0.03 -0.09 0.05 0.09 0.02 0.00 -0.07 26 1 0.05 -0.04 -0.13 0.13 -0.03 -0.16 -0.06 -0.09 -0.04 27 1 0.04 -0.02 0.06 0.10 -0.06 0.36 0.00 0.00 -0.06 28 6 0.01 0.01 -0.01 0.01 0.00 -0.03 -0.01 -0.07 0.04 29 1 -0.04 -0.01 0.09 -0.06 -0.10 0.13 -0.04 0.06 0.03 30 1 0.04 0.02 -0.09 0.12 0.05 -0.18 -0.14 -0.12 0.03 25 26 27 A A A Frequencies -- 921.0620 930.2825 935.3224 Red. masses -- 1.9248 1.8638 2.3384 Frc consts -- 0.9621 0.9503 1.2053 IR Inten -- 6.4729 13.8953 3.8101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.02 0.00 0.01 0.02 0.03 0.02 2 6 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.01 0.01 -0.02 3 6 -0.01 0.02 -0.01 0.01 0.00 -0.04 -0.02 0.05 -0.14 4 1 -0.04 0.01 -0.01 -0.08 0.15 0.07 -0.12 0.21 -0.01 5 6 0.04 0.05 -0.04 0.07 0.01 0.02 -0.01 0.02 -0.02 6 1 -0.38 -0.03 0.22 -0.16 -0.24 0.05 -0.02 0.12 0.03 7 6 0.03 -0.06 -0.05 -0.02 0.00 0.03 -0.08 -0.16 0.03 8 1 -0.12 -0.14 0.14 0.01 0.03 -0.04 -0.18 -0.16 0.07 9 1 0.09 0.17 0.06 0.02 -0.11 0.02 -0.01 -0.17 0.05 10 6 0.01 -0.03 0.04 -0.01 0.03 -0.05 0.04 0.00 -0.06 11 1 0.09 -0.12 -0.08 -0.10 0.12 0.10 -0.09 0.16 0.16 12 1 0.04 0.19 0.01 0.03 -0.14 0.03 0.05 -0.27 0.04 13 6 -0.03 0.00 0.04 0.02 0.01 -0.01 0.17 0.08 0.05 14 1 0.04 -0.09 -0.10 -0.01 0.04 0.06 -0.03 0.30 0.45 15 1 0.08 0.18 0.06 -0.02 -0.10 0.00 -0.16 -0.27 -0.08 16 6 0.04 0.02 -0.05 -0.01 -0.01 0.03 -0.04 0.03 0.06 17 1 0.06 0.16 0.03 0.02 -0.08 0.03 -0.03 -0.22 0.00 18 1 -0.07 -0.02 0.03 0.02 0.01 -0.02 0.08 0.11 -0.12 19 6 -0.01 -0.05 0.08 -0.11 0.07 0.02 0.00 -0.06 -0.01 20 1 -0.18 0.20 0.09 -0.20 -0.16 0.15 -0.02 0.01 -0.01 21 1 -0.18 -0.18 -0.12 -0.03 0.14 0.20 -0.05 -0.10 -0.07 22 6 0.09 0.10 -0.03 0.12 0.01 0.01 -0.02 0.02 0.00 23 1 0.25 0.19 0.23 0.00 0.03 -0.02 0.04 0.06 0.09 24 1 -0.04 -0.15 -0.06 0.12 0.19 0.10 -0.05 -0.08 -0.03 25 6 -0.01 0.02 -0.10 0.05 -0.08 -0.10 -0.01 0.03 0.01 26 1 -0.02 -0.12 -0.14 0.06 0.21 0.09 -0.03 -0.08 -0.04 27 1 0.02 -0.05 0.03 -0.22 -0.20 -0.28 0.06 0.05 0.09 28 6 -0.04 -0.11 0.06 -0.12 0.02 -0.01 0.02 -0.02 0.03 29 1 -0.13 -0.02 0.18 -0.03 -0.39 0.06 -0.01 0.11 0.01 30 1 -0.14 -0.15 0.01 0.17 0.17 0.25 -0.09 -0.08 -0.03 28 29 30 A A A Frequencies -- 961.1836 1021.1248 1032.9174 Red. masses -- 2.1435 1.8501 2.0825 Frc consts -- 1.1668 1.1366 1.3091 IR Inten -- 11.6135 5.8764 4.3345 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.02 0.01 -0.02 0.05 0.06 0.00 2 6 0.00 0.01 -0.01 -0.02 0.05 0.08 0.05 0.00 -0.02 3 6 -0.01 0.08 -0.02 0.00 0.01 0.01 0.07 0.00 0.10 4 1 0.16 0.11 -0.04 0.10 -0.09 -0.07 0.24 -0.04 0.02 5 6 -0.02 0.04 -0.03 -0.05 -0.05 0.07 0.04 0.04 0.00 6 1 -0.09 0.08 0.05 0.17 0.13 0.00 -0.09 -0.08 0.04 7 6 0.05 -0.04 0.09 -0.01 -0.01 -0.01 -0.06 -0.02 -0.05 8 1 0.29 -0.04 0.08 0.03 -0.03 0.03 -0.26 0.01 -0.06 9 1 0.13 -0.20 0.08 -0.06 0.04 -0.03 -0.18 0.12 -0.08 10 6 -0.05 0.15 -0.08 0.00 0.01 0.01 0.05 -0.02 0.03 11 1 -0.08 0.49 0.26 0.05 0.05 0.01 0.22 0.09 -0.01 12 1 0.09 -0.15 0.08 -0.05 -0.01 -0.02 -0.12 -0.01 -0.08 13 6 -0.09 -0.05 -0.08 0.00 0.00 -0.02 -0.02 0.08 -0.06 14 1 0.01 -0.19 -0.19 -0.02 0.08 -0.01 -0.09 0.48 -0.17 15 1 0.08 -0.02 0.05 -0.02 -0.03 -0.02 -0.01 -0.03 -0.02 16 6 0.06 -0.13 0.04 -0.01 -0.02 0.01 -0.05 -0.12 0.01 17 1 0.13 0.04 0.15 -0.03 -0.03 -0.01 -0.07 -0.04 -0.03 18 1 0.06 -0.21 0.32 0.01 -0.02 0.03 -0.18 -0.10 -0.03 19 6 -0.01 -0.07 -0.01 -0.01 0.05 -0.09 0.02 -0.09 -0.05 20 1 -0.03 -0.02 -0.01 -0.27 -0.21 0.17 0.14 -0.05 -0.12 21 1 -0.05 -0.09 -0.05 0.47 0.19 -0.11 -0.11 -0.09 0.01 22 6 -0.03 0.01 0.00 0.03 0.00 0.09 -0.08 0.03 0.04 23 1 0.02 0.07 0.09 -0.19 0.16 0.07 -0.07 0.16 0.19 24 1 -0.04 -0.06 -0.02 0.21 0.11 -0.12 -0.07 0.01 0.05 25 6 0.00 0.03 0.01 -0.01 0.06 -0.12 0.07 0.02 -0.01 26 1 -0.04 -0.05 -0.01 0.09 0.00 -0.20 -0.05 0.06 0.12 27 1 0.04 0.06 0.04 0.17 0.16 0.02 0.07 0.18 -0.11 28 6 0.01 -0.01 0.02 0.00 -0.13 0.00 -0.08 -0.02 0.01 29 1 0.01 0.08 -0.03 -0.15 -0.03 0.22 0.04 -0.14 -0.09 30 1 -0.08 -0.06 0.05 -0.01 -0.12 -0.28 -0.03 0.03 0.28 31 32 33 A A A Frequencies -- 1037.3504 1057.3742 1076.9635 Red. masses -- 2.0551 1.7761 1.1618 Frc consts -- 1.3029 1.1700 0.7939 IR Inten -- 4.6776 0.7339 10.0679 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.00 0.04 0.08 -0.05 0.00 0.00 2 6 0.04 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 -0.02 3 6 -0.04 -0.03 -0.04 0.05 -0.05 -0.05 0.00 0.00 -0.02 4 1 -0.25 -0.03 0.03 -0.04 0.03 0.03 -0.01 0.04 0.00 5 6 0.02 0.04 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 6 1 -0.08 -0.02 0.06 -0.01 -0.01 0.00 -0.07 0.18 0.15 7 6 0.05 0.07 0.03 0.07 0.00 -0.08 0.00 -0.02 0.00 8 1 0.14 0.08 -0.04 0.27 -0.19 0.27 0.04 -0.04 0.05 9 1 0.11 -0.07 0.04 -0.16 0.31 -0.09 0.01 0.00 0.01 10 6 -0.06 0.00 -0.04 -0.08 0.06 0.08 0.01 0.01 0.01 11 1 -0.31 -0.22 -0.05 0.08 -0.01 -0.07 0.07 0.06 0.02 12 1 0.10 0.02 0.07 -0.21 0.16 -0.08 -0.01 0.01 0.00 13 6 0.03 -0.05 0.06 0.05 -0.06 -0.10 0.00 -0.01 -0.01 14 1 0.06 -0.35 0.16 -0.03 -0.09 0.16 0.00 -0.02 -0.01 15 1 -0.02 0.04 0.00 -0.20 0.00 -0.22 0.01 -0.01 0.00 16 6 0.00 0.08 -0.03 -0.07 0.00 0.08 0.01 0.01 0.01 17 1 -0.03 0.03 -0.06 -0.30 -0.18 -0.25 0.03 0.00 0.03 18 1 0.01 0.08 -0.08 0.39 0.00 0.24 0.08 0.01 0.04 19 6 0.05 -0.07 -0.08 -0.01 -0.02 0.00 0.01 0.01 0.00 20 1 0.14 -0.06 -0.11 -0.05 -0.02 0.03 0.55 0.08 -0.34 21 1 0.09 -0.03 -0.07 -0.03 -0.02 -0.01 -0.28 0.01 0.23 22 6 -0.10 0.02 0.07 0.00 0.01 0.00 0.00 -0.03 0.02 23 1 -0.15 0.21 0.22 0.01 0.01 0.02 -0.08 -0.01 -0.03 24 1 -0.03 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.14 0.08 25 6 0.09 0.05 -0.04 0.00 -0.01 0.00 0.04 0.03 -0.02 26 1 -0.05 0.05 0.09 -0.02 -0.01 0.01 0.15 0.21 0.01 27 1 0.15 0.30 -0.12 -0.02 -0.03 0.00 0.00 0.00 -0.03 28 6 -0.10 -0.05 0.02 0.00 0.02 0.01 -0.02 -0.05 -0.01 29 1 0.05 -0.12 -0.14 0.01 0.00 -0.01 -0.17 -0.10 0.29 30 1 -0.07 -0.02 0.32 -0.01 0.01 0.06 0.17 0.06 -0.31 34 35 36 A A A Frequencies -- 1094.3635 1104.3004 1108.4424 Red. masses -- 1.9017 1.1398 1.5285 Frc consts -- 1.3419 0.8190 1.1065 IR Inten -- 1.4279 6.3049 6.2097 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.02 0.02 0.01 0.04 -0.04 -0.01 0.01 2 6 0.08 0.02 0.01 0.02 0.00 -0.01 0.00 -0.02 -0.01 3 6 0.02 0.00 0.06 -0.02 0.02 0.03 0.00 -0.01 -0.01 4 1 0.04 -0.14 -0.04 -0.07 -0.11 -0.03 -0.02 0.08 0.04 5 6 -0.04 0.04 -0.10 -0.01 0.01 -0.03 0.03 -0.02 0.01 6 1 0.00 0.29 0.02 -0.03 0.05 0.01 -0.04 -0.06 0.04 7 6 0.03 0.03 0.03 0.03 0.02 -0.02 -0.01 0.00 -0.01 8 1 -0.17 0.12 -0.14 0.45 -0.14 0.22 -0.02 0.00 0.00 9 1 0.09 -0.07 0.04 -0.36 0.15 -0.19 0.00 0.02 0.00 10 6 -0.05 -0.01 -0.04 -0.03 0.00 -0.02 0.01 0.00 0.01 11 1 -0.25 -0.19 -0.06 -0.06 -0.01 0.00 0.07 0.03 0.01 12 1 0.10 0.08 0.05 -0.15 -0.19 -0.07 -0.03 0.00 -0.02 13 6 0.02 0.02 0.02 0.01 -0.02 0.02 -0.01 0.00 -0.01 14 1 0.00 -0.05 0.07 -0.01 0.08 0.00 -0.01 0.06 -0.03 15 1 -0.07 0.15 -0.07 0.05 -0.29 0.09 0.02 -0.03 0.01 16 6 -0.06 -0.04 -0.02 0.00 0.01 -0.04 0.02 0.00 0.01 17 1 -0.25 -0.01 -0.24 0.24 -0.03 0.23 0.05 0.01 0.05 18 1 -0.08 -0.04 0.00 -0.33 0.05 -0.32 0.05 0.00 0.03 19 6 -0.09 -0.04 -0.02 -0.02 -0.01 -0.01 -0.05 0.08 0.01 20 1 0.02 -0.17 -0.04 0.00 -0.04 0.00 0.20 -0.02 -0.12 21 1 -0.34 -0.02 0.24 -0.09 -0.01 0.05 0.01 0.11 0.09 22 6 0.05 -0.03 0.03 0.01 0.00 0.01 0.03 -0.10 -0.02 23 1 -0.09 0.11 0.09 -0.02 0.02 0.02 -0.16 0.14 0.09 24 1 0.09 0.05 0.01 0.01 0.01 0.01 0.15 -0.14 -0.25 25 6 -0.06 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.12 -0.01 26 1 0.10 0.08 -0.10 0.02 0.02 -0.02 0.16 0.14 -0.14 27 1 -0.14 -0.28 0.11 -0.03 -0.06 0.03 -0.09 -0.22 0.15 28 6 0.06 0.01 0.05 0.02 0.01 0.01 0.00 -0.06 0.05 29 1 -0.08 0.14 0.18 -0.02 0.04 0.04 0.28 0.18 -0.52 30 1 -0.07 -0.06 -0.05 -0.02 -0.01 0.00 -0.21 -0.16 0.30 37 38 39 A A A Frequencies -- 1121.2480 1145.7104 1151.3499 Red. masses -- 1.1834 1.5577 1.2329 Frc consts -- 0.8766 1.2047 0.9629 IR Inten -- 3.3043 1.0768 1.1341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 3 6 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 1 -0.11 -0.07 -0.01 -0.07 -0.01 0.01 -0.03 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.01 -0.04 6 1 0.01 0.00 0.00 0.00 -0.04 -0.02 0.10 -0.32 -0.27 7 6 -0.07 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.19 -0.06 0.09 -0.07 0.02 -0.03 -0.03 0.01 -0.01 9 1 -0.15 -0.05 -0.04 0.01 0.02 0.00 0.00 0.01 0.00 10 6 0.04 0.04 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 11 1 -0.29 -0.27 -0.07 0.09 0.09 0.03 0.07 0.07 0.03 12 1 0.24 0.20 0.11 -0.05 -0.04 -0.02 -0.02 -0.03 -0.01 13 6 -0.02 -0.04 0.03 -0.01 -0.01 0.00 0.00 -0.01 0.01 14 1 -0.07 0.46 -0.22 0.00 0.02 -0.01 0.00 -0.01 0.00 15 1 0.11 -0.30 0.16 0.03 -0.05 0.03 0.02 -0.03 0.03 16 6 0.01 0.02 -0.05 0.02 0.01 0.00 0.01 0.01 0.00 17 1 -0.09 0.12 -0.14 0.03 0.02 0.02 0.03 0.02 0.02 18 1 0.29 -0.07 0.31 0.08 -0.01 0.07 0.05 0.00 0.04 19 6 0.00 0.00 0.00 0.04 -0.01 -0.05 -0.02 0.03 -0.04 20 1 -0.01 -0.01 0.01 0.08 -0.02 -0.05 0.20 -0.04 -0.14 21 1 -0.01 -0.01 0.00 -0.28 0.01 0.27 -0.03 0.09 0.11 22 6 0.00 0.00 0.00 0.06 0.04 0.12 0.04 0.01 0.05 23 1 0.00 0.00 0.01 -0.01 -0.28 -0.31 -0.10 0.39 0.39 24 1 0.00 0.00 0.00 0.12 0.26 0.17 0.11 -0.27 -0.30 25 6 0.00 0.00 0.00 -0.11 -0.03 -0.08 -0.02 -0.06 0.02 26 1 0.00 0.00 0.00 -0.06 -0.15 -0.18 -0.21 -0.29 0.04 27 1 0.00 0.00 0.00 0.21 0.28 0.06 0.03 0.04 0.00 28 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.07 0.02 29 1 0.00 0.00 0.00 0.04 0.06 -0.06 -0.10 -0.03 0.24 30 1 0.00 0.00 -0.01 -0.29 -0.15 0.39 0.01 0.04 0.00 40 41 42 A A A Frequencies -- 1160.9964 1166.1660 1174.7285 Red. masses -- 1.2580 1.4895 1.3574 Frc consts -- 0.9991 1.1934 1.1036 IR Inten -- 1.8043 1.0373 0.7151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.05 0.00 -0.01 0.00 -0.04 -0.01 2 6 0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.03 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 4 1 -0.25 -0.18 -0.03 0.16 0.15 0.02 -0.05 0.00 0.01 5 6 0.00 -0.01 -0.04 0.00 -0.03 -0.04 -0.01 0.00 -0.03 6 1 0.01 0.03 -0.02 0.07 -0.19 -0.16 -0.02 0.03 0.00 7 6 0.00 0.02 -0.04 -0.03 -0.02 0.02 0.07 0.02 -0.03 8 1 -0.20 0.07 -0.11 0.11 -0.05 0.06 -0.24 0.05 -0.08 9 1 -0.05 0.10 -0.04 0.05 -0.06 0.04 0.53 -0.05 0.23 10 6 0.01 0.01 0.00 0.02 0.00 0.01 -0.10 0.03 0.08 11 1 0.26 0.36 0.15 -0.12 -0.21 -0.09 -0.08 -0.13 -0.07 12 1 -0.22 -0.26 -0.10 0.17 0.20 0.07 -0.26 0.04 -0.06 13 6 -0.02 -0.02 0.07 0.01 0.00 -0.06 0.03 -0.03 -0.05 14 1 0.01 -0.03 0.01 0.00 0.00 -0.01 -0.09 0.41 -0.06 15 1 0.11 -0.17 0.17 -0.06 0.11 -0.12 -0.01 -0.38 0.01 16 6 0.03 0.03 -0.04 0.00 -0.01 0.04 0.01 0.01 0.00 17 1 -0.09 0.10 -0.14 0.14 -0.07 0.17 0.25 -0.04 0.25 18 1 0.17 -0.05 0.21 -0.06 0.04 -0.12 0.02 0.02 -0.03 19 6 0.04 -0.02 -0.02 0.08 -0.02 -0.04 0.00 0.00 0.00 20 1 -0.05 0.02 0.03 0.08 0.08 -0.06 -0.03 0.00 0.02 21 1 0.12 -0.01 -0.08 0.19 0.02 -0.07 0.03 0.00 -0.02 22 6 -0.05 0.04 0.02 -0.05 0.08 0.07 -0.01 -0.01 -0.01 23 1 0.00 0.05 0.07 -0.01 0.08 0.09 0.00 -0.02 -0.02 24 1 -0.08 0.07 0.10 -0.07 0.16 0.16 0.00 0.02 0.02 25 6 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 0.01 0.02 0.00 26 1 0.13 0.23 0.03 0.17 0.29 0.00 -0.02 -0.03 0.01 27 1 -0.22 -0.32 -0.02 -0.30 -0.44 -0.02 0.01 0.02 0.00 28 6 0.02 0.00 0.03 0.05 0.01 0.05 -0.01 0.00 0.02 29 1 -0.01 0.04 0.04 0.00 0.08 0.07 -0.04 0.02 0.08 30 1 -0.01 -0.02 0.00 -0.11 -0.08 0.11 0.03 0.02 -0.01 43 44 45 A A A Frequencies -- 1182.4235 1200.7069 1212.4985 Red. masses -- 2.0700 1.6089 1.3912 Frc consts -- 1.7051 1.3666 1.2050 IR Inten -- 0.0536 0.4354 2.1789 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.04 -0.01 0.00 0.01 -0.06 0.04 2 6 -0.01 0.04 0.00 0.03 0.00 0.01 0.03 -0.03 0.02 3 6 0.00 0.01 0.01 -0.03 -0.02 0.02 -0.05 -0.02 -0.03 4 1 -0.02 -0.05 -0.02 -0.26 -0.22 -0.03 -0.22 -0.09 0.00 5 6 0.01 0.02 0.15 0.00 0.01 -0.02 -0.01 -0.01 -0.04 6 1 -0.07 0.36 0.34 -0.02 0.10 0.04 -0.09 0.30 0.18 7 6 0.02 0.00 0.00 -0.10 -0.01 -0.01 0.00 0.04 -0.01 8 1 -0.03 0.00 0.00 -0.29 0.11 -0.17 -0.01 0.04 -0.05 9 1 0.12 -0.03 0.05 -0.19 0.11 -0.05 -0.21 0.07 -0.11 10 6 -0.02 0.01 0.02 0.07 0.12 0.05 0.02 -0.05 -0.03 11 1 -0.02 -0.02 -0.01 0.14 0.15 0.04 -0.10 -0.13 -0.05 12 1 -0.03 0.02 0.00 0.29 0.44 0.13 -0.06 -0.12 -0.06 13 6 0.01 -0.02 -0.01 0.03 -0.11 -0.07 -0.01 0.08 -0.03 14 1 -0.01 0.03 0.01 0.04 -0.26 0.08 -0.03 0.16 -0.05 15 1 -0.01 -0.08 0.00 -0.02 -0.12 -0.08 -0.04 0.42 -0.11 16 6 -0.01 0.00 -0.01 -0.02 0.03 0.00 0.03 -0.02 0.06 17 1 0.03 -0.02 0.03 0.25 -0.16 0.26 0.31 0.00 0.37 18 1 -0.03 0.01 -0.03 -0.09 0.04 -0.11 0.32 -0.03 0.25 19 6 0.02 -0.02 -0.04 -0.01 0.00 0.00 0.02 0.01 -0.02 20 1 0.01 0.01 -0.03 -0.10 -0.05 0.07 -0.09 -0.03 0.06 21 1 -0.13 0.00 0.11 -0.08 -0.02 0.02 0.00 0.02 0.03 22 6 0.02 0.09 0.04 0.00 -0.02 -0.01 -0.01 0.00 0.01 23 1 0.02 0.26 0.27 -0.01 -0.01 -0.01 -0.02 0.02 0.01 24 1 0.00 -0.26 -0.22 -0.01 -0.03 -0.02 0.01 -0.07 -0.07 25 6 -0.08 -0.14 0.03 0.01 0.01 0.01 0.01 -0.01 0.00 26 1 0.15 0.17 0.01 -0.01 -0.01 0.01 -0.05 -0.05 0.03 27 1 -0.11 -0.12 -0.04 0.01 0.02 0.01 -0.01 -0.01 -0.01 28 6 0.04 0.00 -0.18 -0.01 0.00 0.01 -0.01 0.02 0.01 29 1 0.20 -0.10 -0.41 -0.01 0.01 0.01 -0.02 0.03 0.00 30 1 -0.03 -0.05 -0.16 0.03 0.02 -0.01 0.06 0.06 -0.01 46 47 48 A A A Frequencies -- 1229.6466 1236.3660 1243.3683 Red. masses -- 1.1507 1.3957 1.2755 Frc consts -- 1.0251 1.2570 1.1618 IR Inten -- 2.2507 5.1182 0.6815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.02 -0.02 0.01 0.07 -0.05 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 1 -0.08 -0.07 -0.02 -0.23 -0.20 -0.04 -0.01 -0.02 0.00 5 6 -0.02 0.05 0.04 -0.01 0.06 0.09 0.00 -0.03 -0.02 6 1 0.09 -0.30 -0.22 0.13 -0.36 -0.23 -0.06 0.24 0.16 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.04 0.02 -0.03 9 1 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.07 0.03 -0.02 10 6 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 11 1 -0.02 -0.03 -0.01 -0.04 -0.03 -0.01 0.00 0.01 0.01 12 1 -0.03 -0.05 -0.02 -0.06 -0.10 -0.04 0.03 0.06 0.01 13 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.01 0.04 0.00 -0.01 0.06 0.00 0.00 0.00 0.01 15 1 -0.01 0.10 -0.03 -0.04 0.23 -0.07 0.01 -0.04 0.01 16 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 17 1 0.07 -0.02 0.08 0.16 -0.05 0.19 0.00 -0.04 -0.01 18 1 0.06 -0.01 0.06 0.11 -0.02 0.11 -0.04 -0.02 0.02 19 6 0.00 0.00 0.00 -0.06 -0.04 0.05 -0.07 0.02 0.06 20 1 -0.16 -0.04 0.10 0.20 -0.07 -0.10 0.32 -0.10 -0.15 21 1 -0.23 -0.05 0.06 0.03 -0.11 -0.18 0.39 -0.01 -0.36 22 6 -0.03 -0.01 -0.04 0.03 -0.02 -0.03 0.02 0.00 -0.04 23 1 0.02 -0.09 -0.10 0.02 0.12 0.14 0.05 0.09 0.10 24 1 -0.02 -0.27 -0.24 -0.04 0.34 0.35 -0.02 0.09 0.08 25 6 0.01 0.01 0.03 -0.04 0.01 -0.01 -0.03 -0.02 0.02 26 1 0.33 0.47 0.04 -0.06 -0.15 -0.10 0.07 0.12 0.01 27 1 0.10 0.14 0.02 -0.04 -0.05 0.01 0.11 0.14 0.05 28 6 0.04 -0.03 -0.04 0.02 -0.04 -0.03 0.03 0.05 -0.06 29 1 -0.13 -0.10 0.30 0.09 -0.03 -0.15 -0.12 -0.20 0.28 30 1 -0.17 -0.14 0.17 -0.02 -0.06 -0.20 -0.29 -0.14 0.36 49 50 51 A A A Frequencies -- 1255.7318 1260.5450 1267.2326 Red. masses -- 1.5637 1.2269 1.1089 Frc consts -- 1.4528 1.1486 1.0492 IR Inten -- 4.0175 44.9536 18.2849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 2 6 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.06 0.02 0.03 0.03 0.01 0.02 -0.01 0.00 -0.01 4 1 -0.08 -0.09 -0.01 0.00 -0.02 0.00 0.05 0.05 0.00 5 6 0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 6 1 -0.03 0.13 0.08 -0.01 0.06 0.04 0.01 -0.02 -0.02 7 6 -0.09 -0.01 -0.04 -0.04 -0.02 -0.01 -0.02 -0.08 0.03 8 1 0.22 -0.09 0.11 0.12 0.01 -0.04 0.34 0.28 -0.53 9 1 0.35 -0.09 0.16 0.14 0.06 0.10 0.07 0.65 0.23 10 6 0.07 0.07 0.02 0.03 0.03 0.01 -0.01 -0.01 -0.01 11 1 -0.02 -0.08 -0.05 -0.03 0.03 0.04 -0.02 -0.04 -0.03 12 1 -0.20 -0.39 -0.08 -0.10 -0.08 -0.05 0.00 -0.04 0.02 13 6 0.00 -0.10 0.05 0.01 -0.05 0.03 0.00 0.01 -0.01 14 1 -0.01 0.08 -0.06 0.01 -0.03 0.01 -0.04 0.05 0.07 15 1 -0.06 0.44 -0.11 -0.03 0.10 -0.03 0.08 0.01 0.05 16 6 -0.05 0.05 -0.05 -0.08 -0.07 -0.01 0.02 0.01 0.00 17 1 0.05 -0.36 -0.01 -0.02 0.64 0.14 -0.01 -0.07 -0.04 18 1 -0.23 -0.10 0.19 0.45 0.23 -0.45 -0.06 -0.02 0.05 19 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 0.06 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 21 1 0.07 0.05 0.04 0.03 0.01 0.00 -0.01 0.00 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 24 1 0.01 -0.05 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.00 0.02 0.00 0.01 0.01 0.01 0.02 0.01 27 1 0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.01 28 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 29 1 -0.02 0.00 0.04 -0.01 -0.03 0.04 0.00 0.01 0.00 30 1 -0.01 0.01 0.10 -0.04 -0.01 0.04 0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 1276.5109 1281.6067 1285.3694 Red. masses -- 1.1054 1.1415 1.1262 Frc consts -- 1.0612 1.1047 1.0963 IR Inten -- 11.4805 25.9207 21.1973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 2 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.04 0.01 -0.06 -0.05 -0.01 0.04 0.05 0.01 5 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 6 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.01 7 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 8 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.03 0.01 0.02 -0.04 0.00 -0.02 0.02 0.00 0.01 10 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 11 1 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.09 0.02 0.08 12 1 -0.02 -0.02 -0.01 0.04 0.03 0.02 -0.09 0.06 -0.07 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 14 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.04 -0.04 -0.10 15 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.08 -0.04 -0.04 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 18 1 -0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 19 6 0.01 0.05 0.01 -0.02 -0.06 -0.02 -0.01 0.00 0.00 20 1 0.08 -0.36 0.06 -0.12 0.52 -0.09 0.08 -0.15 -0.01 21 1 -0.18 -0.15 -0.27 0.28 0.23 0.39 0.01 -0.06 -0.16 22 6 -0.04 0.01 0.02 0.01 -0.02 -0.03 0.07 0.04 0.00 23 1 0.27 -0.07 0.13 -0.01 0.08 0.06 -0.47 0.15 -0.21 24 1 0.20 0.16 -0.17 -0.03 0.04 0.09 -0.36 -0.33 0.28 25 6 -0.01 -0.01 0.05 -0.01 0.01 0.07 -0.02 -0.03 0.00 26 1 0.26 -0.14 -0.33 0.25 -0.13 -0.31 0.09 0.06 -0.03 27 1 -0.22 0.14 -0.36 -0.17 0.17 -0.30 0.03 0.10 -0.02 28 6 -0.01 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.04 -0.01 29 1 -0.08 0.25 0.01 -0.08 0.12 0.07 -0.09 0.35 -0.01 30 1 0.19 0.10 0.13 0.06 0.03 0.17 0.27 0.14 0.14 55 56 57 A A A Frequencies -- 1287.4429 1288.8382 1292.8209 Red. masses -- 1.1402 1.1598 1.2619 Frc consts -- 1.1135 1.1351 1.2427 IR Inten -- 11.3258 35.0213 29.9002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 2 6 0.02 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.00 3 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 4 1 0.07 0.07 0.01 0.07 0.07 0.01 0.03 0.03 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 0.00 0.04 0.02 0.00 0.03 0.02 0.00 -0.01 -0.01 7 6 -0.02 0.02 -0.02 -0.03 0.00 -0.01 -0.03 0.02 -0.02 8 1 -0.01 -0.03 0.06 0.06 0.01 -0.02 0.01 -0.04 0.06 9 1 0.02 -0.06 -0.01 0.07 0.04 0.04 0.07 -0.07 0.01 10 6 0.00 0.03 0.02 0.07 -0.02 0.01 0.08 -0.01 0.02 11 1 0.15 -0.14 -0.20 -0.35 0.09 0.30 -0.30 -0.03 0.18 12 1 0.09 -0.22 0.12 -0.31 0.26 -0.28 -0.27 0.15 -0.23 13 6 -0.03 -0.01 -0.05 -0.01 0.02 0.02 -0.05 0.00 -0.07 14 1 -0.14 0.04 0.37 0.09 -0.12 -0.21 -0.13 -0.05 0.39 15 1 0.37 0.09 0.22 -0.17 -0.11 -0.08 0.40 0.05 0.24 16 6 0.02 0.00 0.01 0.02 0.01 0.01 0.03 0.00 0.03 17 1 -0.04 0.04 -0.05 -0.02 -0.04 -0.04 -0.07 0.01 -0.08 18 1 -0.01 0.02 -0.05 -0.06 -0.01 0.02 -0.05 0.01 -0.05 19 6 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.02 0.00 20 1 -0.05 -0.11 0.06 -0.08 -0.03 0.06 -0.05 0.09 0.00 21 1 -0.10 -0.05 -0.04 -0.09 -0.02 0.03 0.04 0.04 0.07 22 6 0.02 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 23 1 -0.25 0.10 -0.07 -0.08 0.05 0.01 0.13 0.04 0.13 24 1 -0.18 -0.11 0.18 -0.05 0.01 0.08 0.08 0.15 0.00 25 6 0.01 0.02 0.03 0.02 0.03 0.03 -0.02 -0.01 -0.01 26 1 0.11 -0.12 -0.17 0.08 -0.12 -0.15 -0.09 0.10 0.14 27 1 -0.13 0.05 -0.19 -0.13 0.02 -0.16 0.13 -0.02 0.17 28 6 0.00 0.03 0.02 0.01 0.03 0.02 0.01 -0.02 -0.03 29 1 0.07 -0.27 0.01 0.09 -0.35 0.01 -0.09 0.23 0.03 30 1 -0.21 -0.12 -0.14 -0.27 -0.15 -0.17 0.15 0.08 0.13 58 59 60 A A A Frequencies -- 1300.6073 1308.3755 1317.6583 Red. masses -- 1.4682 1.4795 1.5821 Frc consts -- 1.4632 1.4922 1.6184 IR Inten -- 1.6711 6.9984 18.1048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.04 0.01 0.04 -0.03 -0.05 0.01 -0.02 2 6 -0.06 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 3 6 0.05 0.03 0.03 0.03 0.03 0.01 0.02 0.00 0.01 4 1 -0.19 -0.20 -0.04 -0.51 -0.40 -0.08 0.02 0.02 0.01 5 6 0.02 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 6 1 0.01 -0.04 -0.02 0.01 0.01 0.00 -0.02 0.06 0.07 7 6 0.06 -0.02 0.04 -0.08 0.02 -0.03 0.01 0.02 0.01 8 1 0.01 0.01 -0.01 0.36 -0.08 0.11 0.15 -0.02 0.04 9 1 -0.04 -0.01 -0.02 0.36 -0.08 0.18 0.07 -0.03 0.04 10 6 -0.03 -0.06 -0.03 -0.01 -0.07 0.01 -0.06 -0.08 -0.04 11 1 -0.15 0.22 0.26 0.16 -0.01 -0.06 0.15 0.31 0.17 12 1 -0.04 0.34 -0.12 0.11 0.07 0.08 0.15 0.28 0.03 13 6 0.02 -0.04 -0.02 -0.02 0.12 -0.04 0.03 -0.04 0.02 14 1 -0.13 0.19 0.31 0.06 -0.24 0.01 -0.07 0.24 0.07 15 1 0.24 0.21 0.09 -0.03 -0.27 0.03 0.05 0.17 -0.01 16 6 -0.05 0.00 -0.03 0.03 -0.06 0.06 -0.03 0.02 -0.03 17 1 0.05 -0.06 0.06 -0.07 0.00 -0.06 0.05 -0.04 0.05 18 1 0.02 -0.01 0.04 -0.04 -0.02 0.00 0.02 0.00 0.04 19 6 -0.02 0.00 0.01 0.00 0.01 0.00 0.09 0.05 -0.03 20 1 0.19 -0.02 -0.11 0.02 -0.04 0.00 -0.18 -0.11 0.16 21 1 0.10 0.00 -0.10 -0.01 -0.01 -0.03 -0.25 -0.05 0.04 22 6 0.01 0.06 0.06 0.00 0.00 0.01 -0.01 -0.06 -0.04 23 1 -0.02 -0.20 -0.25 -0.02 -0.02 -0.04 -0.13 0.21 0.16 24 1 0.00 -0.24 -0.19 -0.01 -0.04 -0.01 -0.06 0.14 0.22 25 6 0.02 -0.01 -0.01 0.01 0.01 0.00 0.02 0.06 0.02 26 1 0.08 -0.03 -0.08 -0.03 -0.04 0.00 -0.18 -0.18 0.04 27 1 -0.07 0.03 -0.14 -0.03 -0.04 0.00 -0.09 -0.22 0.08 28 6 -0.02 0.01 0.05 0.00 0.00 0.00 0.02 -0.01 -0.09 29 1 0.08 -0.07 -0.09 -0.01 0.00 0.01 -0.14 0.04 0.18 30 1 -0.02 0.00 -0.12 0.00 0.00 0.03 -0.03 -0.01 0.27 61 62 63 A A A Frequencies -- 1330.5052 1340.0687 1352.9563 Red. masses -- 1.5228 1.6776 2.1166 Frc consts -- 1.5883 1.7750 2.2827 IR Inten -- 11.3862 11.4503 10.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 -0.01 0.01 0.06 -0.08 0.07 2 6 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.11 0.03 -0.01 3 6 0.01 0.01 0.00 -0.05 0.01 -0.05 -0.06 -0.05 -0.02 4 1 -0.04 -0.06 -0.02 -0.27 -0.15 -0.05 0.37 0.30 0.07 5 6 0.00 0.01 0.05 -0.01 0.02 0.01 -0.04 0.05 0.03 6 1 0.01 -0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.02 7 6 0.04 -0.04 0.02 0.00 0.01 0.00 -0.12 0.09 -0.07 8 1 -0.17 0.03 -0.06 -0.02 0.01 -0.01 0.25 -0.04 0.09 9 1 -0.12 0.03 -0.06 -0.03 0.00 -0.01 0.20 -0.04 0.08 10 6 0.03 0.06 0.02 -0.02 0.01 -0.01 -0.02 -0.07 -0.01 11 1 -0.18 -0.21 -0.08 0.03 0.09 0.04 0.29 0.26 0.07 12 1 -0.12 -0.16 -0.05 0.03 0.04 0.00 0.16 0.16 0.08 13 6 -0.02 0.02 -0.01 -0.01 -0.10 0.00 0.02 -0.01 0.02 14 1 0.03 -0.14 0.00 -0.07 0.45 -0.24 -0.01 0.08 0.00 15 1 0.00 -0.08 0.02 -0.08 0.32 -0.12 0.01 0.03 0.00 16 6 0.00 -0.01 0.01 0.14 0.00 0.15 0.00 0.03 -0.03 17 1 -0.02 0.01 -0.01 -0.29 0.10 -0.30 0.08 0.00 0.07 18 1 0.01 0.00 0.00 -0.28 0.11 -0.39 0.07 -0.01 0.07 19 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.11 -0.08 0.02 20 1 0.08 0.00 -0.05 0.03 0.01 -0.02 0.10 0.05 -0.11 21 1 0.02 0.00 -0.02 0.05 0.01 -0.01 0.19 0.03 -0.03 22 6 -0.01 0.03 0.06 0.00 0.01 0.01 -0.01 0.05 0.05 23 1 -0.05 -0.19 -0.24 0.01 -0.04 -0.04 0.07 -0.25 -0.22 24 1 0.00 -0.18 -0.13 0.01 -0.03 -0.03 0.05 -0.16 -0.20 25 6 0.07 0.09 0.01 0.01 0.01 0.00 0.03 0.03 0.00 26 1 -0.25 -0.36 0.00 -0.02 -0.03 0.00 -0.06 -0.11 -0.01 27 1 -0.29 -0.43 -0.02 -0.03 -0.04 0.00 -0.11 -0.15 -0.03 28 6 0.02 -0.03 -0.11 0.00 -0.01 -0.01 0.01 -0.02 -0.03 29 1 -0.15 0.00 0.20 0.00 0.00 0.01 -0.03 -0.02 0.05 30 1 -0.03 -0.03 0.25 0.00 0.00 -0.02 -0.01 -0.02 -0.04 64 65 66 A A A Frequencies -- 1426.2340 1526.9482 1640.8079 Red. masses -- 5.8208 7.5253 10.1567 Frc consts -- 6.9762 10.3376 16.1108 IR Inten -- 1.5401 19.0634 19.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.04 -0.01 0.31 0.36 -0.10 -0.40 0.38 -0.24 2 6 -0.17 0.41 -0.05 -0.21 -0.25 0.01 0.54 0.14 0.05 3 6 -0.15 -0.08 0.00 -0.27 -0.34 0.06 -0.15 -0.26 0.05 4 1 0.16 -0.05 -0.08 0.36 -0.05 0.02 -0.15 -0.10 0.10 5 6 0.15 -0.38 -0.04 0.00 0.19 0.02 0.01 -0.07 -0.02 6 1 0.26 0.07 0.07 -0.04 -0.09 -0.10 0.03 0.13 0.10 7 6 -0.01 0.00 -0.02 -0.02 -0.05 0.00 0.09 -0.11 0.08 8 1 0.11 -0.04 0.04 0.19 -0.11 0.15 0.02 -0.05 0.11 9 1 0.11 -0.01 0.05 0.19 -0.09 0.07 0.05 -0.10 -0.01 10 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 11 1 0.01 0.01 0.00 -0.04 -0.02 -0.01 -0.06 -0.06 0.01 12 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.07 -0.04 -0.01 0.06 -0.04 0.00 0.03 -0.02 15 1 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 16 6 0.04 0.02 0.03 0.05 0.05 0.02 0.05 0.04 0.01 17 1 0.03 0.04 0.05 0.11 0.05 0.16 0.07 0.02 0.08 18 1 0.08 0.02 0.00 0.21 0.00 0.08 0.10 0.00 0.06 19 6 0.00 -0.05 0.04 0.06 0.08 0.00 -0.13 -0.10 0.00 20 1 0.02 0.02 0.00 0.07 0.05 -0.04 -0.10 -0.11 0.07 21 1 -0.40 -0.13 0.05 0.09 0.04 0.00 0.01 -0.03 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 23 1 0.02 -0.04 -0.04 -0.03 0.06 0.04 0.02 -0.07 -0.03 24 1 -0.01 -0.01 0.01 -0.01 0.02 0.03 0.01 -0.02 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.03 0.06 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 28 6 -0.05 0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 29 1 -0.04 0.02 0.01 0.03 0.00 -0.05 0.00 0.00 0.02 30 1 0.01 0.03 0.45 0.01 0.01 -0.10 -0.01 -0.01 0.01 67 68 69 A A A Frequencies -- 2660.7399 2663.6016 2665.2431 Red. masses -- 1.0789 1.0787 1.0792 Frc consts -- 4.5002 4.5090 4.5169 IR Inten -- 12.1929 2.4772 15.8416 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.03 -0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.06 8 1 0.00 -0.05 -0.03 0.00 -0.04 -0.02 0.02 0.46 0.25 9 1 0.03 0.02 -0.06 0.02 0.01 -0.04 -0.27 -0.15 0.50 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 11 1 0.03 -0.05 0.05 0.01 -0.02 0.02 -0.16 0.22 -0.25 12 1 -0.07 0.02 0.10 -0.02 0.01 0.02 0.26 -0.08 -0.35 13 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.26 0.07 0.09 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 1 0.19 -0.06 -0.30 0.00 0.00 0.00 -0.03 0.01 0.05 16 6 0.04 -0.03 -0.05 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 -0.47 -0.10 0.42 0.01 0.00 -0.01 -0.11 -0.02 0.09 18 1 -0.08 0.55 0.19 0.00 -0.01 0.00 -0.02 0.13 0.05 19 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.10 0.06 0.17 0.01 0.01 0.02 21 1 0.00 0.00 0.00 0.06 -0.20 0.08 0.01 -0.03 0.01 22 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.16 0.22 -0.19 0.02 0.03 -0.02 24 1 0.00 0.00 0.00 -0.32 0.17 -0.21 -0.03 0.02 -0.02 25 6 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.29 -0.21 0.32 0.01 -0.01 0.02 27 1 0.00 0.00 0.00 0.26 -0.18 -0.24 0.01 -0.01 -0.01 28 6 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.27 -0.08 -0.16 -0.02 -0.01 -0.01 30 1 0.00 0.00 0.00 -0.15 0.29 -0.01 -0.01 0.02 0.00 70 71 72 A A A Frequencies -- 2670.4307 2678.1094 2684.6825 Red. masses -- 1.0821 1.0861 1.0886 Frc consts -- 4.5465 4.5898 4.6229 IR Inten -- 5.2380 12.2446 20.2504 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.02 0.05 0.00 0.00 0.00 0.05 -0.03 0.06 7 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 -0.01 8 1 0.00 0.01 0.00 0.01 0.30 0.17 0.00 0.06 0.03 9 1 0.00 0.00 0.01 -0.15 -0.08 0.27 -0.02 -0.01 0.04 10 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 11 1 -0.01 0.01 -0.01 0.12 -0.17 0.19 0.05 -0.07 0.08 12 1 0.01 0.00 -0.01 -0.20 0.06 0.26 -0.06 0.02 0.08 13 6 0.00 0.00 0.00 -0.05 0.00 0.02 0.01 0.00 0.00 14 1 -0.01 0.00 0.00 0.41 0.11 0.14 -0.08 -0.02 -0.02 15 1 -0.01 0.00 0.01 0.25 -0.08 -0.41 -0.03 0.01 0.06 16 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.17 0.04 -0.16 -0.02 0.00 0.02 18 1 0.00 0.01 0.00 0.04 -0.28 -0.10 -0.01 0.04 0.01 19 6 0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 0.02 -0.04 20 1 -0.19 -0.10 -0.32 -0.01 0.00 -0.01 0.20 0.11 0.34 21 1 -0.11 0.35 -0.13 0.00 0.01 0.00 0.11 -0.34 0.12 22 6 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.02 23 1 -0.18 -0.25 0.22 0.00 0.00 0.00 -0.08 -0.12 0.10 24 1 0.30 -0.15 0.19 0.00 0.00 0.00 0.16 -0.09 0.10 25 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 26 1 0.14 -0.10 0.16 0.01 -0.01 0.01 -0.20 0.15 -0.23 27 1 0.17 -0.11 -0.15 0.01 -0.01 -0.01 -0.21 0.14 0.19 28 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.04 -0.02 0.02 29 1 -0.31 -0.10 -0.19 0.00 0.00 0.00 -0.36 -0.11 -0.22 30 1 -0.18 0.33 -0.01 0.00 0.00 0.00 -0.18 0.35 -0.01 73 74 75 A A A Frequencies -- 2686.2374 2690.6655 2734.0089 Red. masses -- 1.0896 1.0921 1.0693 Frc consts -- 4.6325 4.6582 4.7094 IR Inten -- 53.8000 76.3243 70.9195 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.06 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.22 -0.44 0.79 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 6 1 0.00 0.00 0.01 0.04 -0.03 0.06 -0.11 0.07 -0.14 7 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.26 -0.14 0.00 -0.03 -0.01 0.00 0.00 0.00 9 1 0.11 0.06 -0.20 0.01 0.00 -0.01 0.00 0.00 0.01 10 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.21 0.30 -0.35 -0.01 0.02 -0.02 0.00 0.00 0.00 12 1 0.24 -0.08 -0.32 0.01 0.00 -0.02 0.01 0.00 -0.01 13 6 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.41 0.11 0.13 0.04 0.01 0.01 -0.02 -0.01 0.00 15 1 0.18 -0.06 -0.29 0.01 -0.01 -0.02 0.02 -0.01 -0.03 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 0.09 0.02 -0.08 0.01 0.00 0.00 0.13 0.02 -0.12 18 1 0.03 -0.18 -0.07 0.00 -0.01 -0.01 -0.04 0.19 0.07 19 6 -0.01 0.01 -0.01 0.02 -0.02 0.04 0.00 0.00 0.00 20 1 0.06 0.03 0.10 -0.19 -0.10 -0.33 0.00 0.00 0.00 21 1 0.03 -0.09 0.03 -0.10 0.30 -0.11 0.00 -0.01 0.00 22 6 0.00 0.01 -0.01 0.01 -0.04 0.03 0.00 0.00 0.00 23 1 -0.03 -0.05 0.04 0.21 0.30 -0.26 -0.01 -0.01 0.01 24 1 0.06 -0.03 0.04 -0.28 0.14 -0.17 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.01 26 1 -0.03 0.02 -0.03 -0.19 0.13 -0.22 0.05 -0.03 0.04 27 1 -0.03 0.02 0.03 -0.27 0.18 0.24 -0.07 0.04 0.05 28 6 0.01 0.00 0.00 0.03 -0.01 0.01 0.00 -0.01 0.00 29 1 -0.06 -0.02 -0.04 -0.23 -0.07 -0.14 0.05 0.01 0.03 30 1 -0.03 0.06 0.00 -0.11 0.21 -0.01 -0.06 0.09 -0.01 76 77 78 A A A Frequencies -- 2735.6725 2739.8753 2741.4318 Red. masses -- 1.0486 1.0453 1.0483 Frc consts -- 4.6237 4.6234 4.6419 IR Inten -- 86.6855 20.1836 50.3030 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 -0.01 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 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.05 0.10 -0.18 0.02 -0.05 0.09 -0.01 0.02 -0.02 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 6 1 0.08 -0.06 0.11 -0.01 0.01 -0.02 -0.10 0.07 -0.14 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 0.01 8 1 0.00 0.06 0.04 0.00 -0.13 -0.09 0.01 0.53 0.34 9 1 0.03 0.01 -0.06 -0.07 -0.03 0.13 0.28 0.11 -0.53 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.02 0.03 -0.03 0.02 -0.03 0.04 -0.04 0.06 -0.08 12 1 -0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.01 0.04 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.11 0.03 0.03 0.02 0.00 0.00 0.02 0.01 0.00 15 1 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 0.03 16 6 -0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.49 0.07 -0.45 -0.02 0.00 0.02 -0.04 -0.01 0.03 18 1 -0.13 0.61 0.25 0.00 -0.02 -0.01 0.01 -0.04 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.01 -0.03 0.01 0.01 -0.02 0.01 22 6 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.02 -0.01 0.00 23 1 0.01 0.01 -0.01 0.17 0.28 -0.24 0.11 0.19 -0.17 24 1 0.00 0.00 0.00 0.23 -0.14 0.17 0.20 -0.12 0.15 25 6 0.00 0.00 0.01 -0.01 0.00 0.05 0.00 0.00 0.00 26 1 -0.04 0.03 -0.04 -0.35 0.25 -0.34 0.02 -0.01 0.02 27 1 0.05 -0.03 -0.04 0.42 -0.28 -0.33 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 29 1 -0.03 -0.01 -0.02 0.03 0.01 0.02 0.08 0.02 0.04 30 1 0.03 -0.06 0.00 -0.03 0.06 0.00 -0.06 0.10 -0.01 79 80 81 A A A Frequencies -- 2742.0225 2743.3366 2745.4377 Red. masses -- 1.0511 1.0454 1.0537 Frc consts -- 4.6561 4.6353 4.6793 IR Inten -- 10.4673 46.7320 69.3657 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 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 -0.03 0.06 -0.10 0.01 -0.03 0.05 -0.05 0.10 -0.17 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 6 1 -0.07 0.05 -0.10 0.05 -0.03 0.07 -0.25 0.18 -0.35 7 6 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.22 -0.14 0.00 0.01 0.01 0.00 -0.06 -0.04 9 1 -0.12 -0.05 0.23 0.02 0.01 -0.04 -0.03 -0.01 0.06 10 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 11 1 0.00 0.00 0.01 0.19 -0.29 0.36 0.04 -0.07 0.08 12 1 -0.01 0.00 0.01 0.23 -0.06 -0.34 0.05 -0.01 -0.08 13 6 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.00 0.00 0.00 14 1 -0.06 -0.02 -0.02 0.52 0.13 0.13 0.08 0.02 0.02 15 1 0.04 -0.01 -0.05 -0.27 0.07 0.38 -0.04 0.01 0.05 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.05 0.01 -0.04 -0.04 -0.01 0.03 0.05 0.01 -0.04 18 1 -0.01 0.05 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.02 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 20 1 0.04 0.02 0.08 0.00 0.00 0.00 0.10 0.04 0.17 21 1 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.08 0.21 -0.09 22 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 23 1 0.20 0.33 -0.29 0.02 0.04 -0.03 -0.06 -0.10 0.09 24 1 0.39 -0.23 0.28 0.05 -0.03 0.04 -0.13 0.08 -0.09 25 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 26 1 0.26 -0.18 0.25 0.05 -0.04 0.05 -0.05 0.04 -0.05 27 1 -0.24 0.16 0.18 -0.05 0.03 0.03 0.01 -0.01 -0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 29 1 0.05 0.01 0.03 -0.06 -0.01 -0.03 0.38 0.08 0.22 30 1 -0.03 0.04 0.00 0.05 -0.08 0.00 -0.29 0.48 -0.03 82 83 84 A A A Frequencies -- 2747.4649 2748.9653 2751.8126 Red. masses -- 1.0542 1.0483 1.0655 Frc consts -- 4.6886 4.6673 4.7540 IR Inten -- 29.2417 15.9755 64.9850 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 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 4 1 0.01 -0.02 0.04 0.02 -0.04 0.07 0.03 -0.06 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.05 6 1 -0.02 0.02 -0.03 0.02 -0.01 0.02 0.42 -0.30 0.60 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 0.03 0.02 9 1 -0.06 -0.03 0.11 0.02 0.01 -0.04 0.01 0.01 -0.03 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.18 0.27 -0.35 -0.01 0.02 -0.02 -0.01 0.01 -0.02 12 1 -0.30 0.09 0.45 -0.01 0.00 0.01 -0.01 0.00 0.02 13 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.40 0.10 0.10 -0.03 -0.01 -0.01 -0.02 0.00 0.00 15 1 -0.29 0.08 0.41 0.01 0.00 -0.02 0.00 0.00 -0.01 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.01 0.05 -0.02 0.00 0.02 -0.03 -0.01 0.03 18 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.04 -0.02 19 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 -0.01 0.00 20 1 0.01 0.00 0.01 0.32 0.13 0.54 0.06 0.02 0.10 21 1 0.00 0.01 0.00 -0.21 0.58 -0.26 -0.03 0.09 -0.04 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.03 -0.02 0.02 0.03 -0.03 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 0.01 -0.03 0.02 -0.03 0.03 -0.02 0.03 27 1 -0.01 0.00 0.01 0.04 -0.02 -0.03 -0.03 0.02 0.02 28 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 -0.03 -0.02 29 1 0.01 0.00 0.01 -0.20 -0.04 -0.12 0.38 0.09 0.23 30 1 -0.01 0.02 0.00 0.13 -0.21 0.01 -0.17 0.28 -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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 1041.160692707.119293026.84282 X 1.00000 0.00234 0.00050 Y -0.00234 0.99997 -0.00708 Z -0.00052 0.00708 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08319 0.03199 0.02862 Rotational constants (GHZ): 1.73339 0.66666 0.59625 1 imaginary frequencies ignored. Zero-point vibrational energy 661255.0 (Joules/Mol) 158.04373 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.68 121.25 143.49 230.93 272.22 (Kelvin) 310.50 361.18 457.72 542.28 599.82 647.94 681.47 731.25 785.82 846.75 956.32 1048.74 1121.10 1164.84 1188.53 1210.69 1274.72 1307.38 1325.20 1338.47 1345.72 1382.93 1469.17 1486.14 1492.51 1521.32 1549.51 1574.54 1588.84 1594.80 1613.22 1648.42 1656.53 1670.41 1677.85 1690.17 1701.24 1727.55 1744.51 1769.18 1778.85 1788.93 1806.72 1813.64 1823.26 1836.61 1843.94 1849.36 1852.34 1854.35 1860.08 1871.28 1882.46 1895.81 1914.30 1928.06 1946.60 2052.03 2196.94 2360.75 3828.21 3832.32 3834.69 3842.15 3853.20 3862.65 3864.89 3871.26 3933.62 3936.02 3942.06 3944.30 3945.15 3947.04 3950.07 3952.98 3955.14 3959.24 Zero-point correction= 0.251859 (Hartree/Particle) Thermal correction to Energy= 0.262808 Thermal correction to Enthalpy= 0.263752 Thermal correction to Gibbs Free Energy= 0.215139 Sum of electronic and zero-point Energies= 0.342224 Sum of electronic and thermal Energies= 0.353173 Sum of electronic and thermal Enthalpies= 0.354118 Sum of electronic and thermal Free Energies= 0.305505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.914 44.427 102.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.524 Vibrational 163.137 38.465 30.631 Vibration 1 0.596 1.976 4.691 Vibration 2 0.601 1.960 3.789 Vibration 3 0.604 1.949 3.460 Vibration 4 0.622 1.891 2.544 Vibration 5 0.633 1.855 2.236 Vibration 6 0.645 1.817 1.994 Vibration 7 0.663 1.761 1.723 Vibration 8 0.705 1.639 1.320 Vibration 9 0.747 1.519 1.052 Vibration 10 0.780 1.434 0.903 Vibration 11 0.809 1.360 0.795 Vibration 12 0.830 1.309 0.727 Vibration 13 0.863 1.232 0.638 Vibration 14 0.901 1.148 0.552 Vibration 15 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.110395D-98 -98.957049 -227.857025 Total V=0 0.775664D+17 16.889674 38.889911 Vib (Bot) 0.130108-112 -112.885697 -259.928922 Vib (Bot) 1 0.387741D+01 0.588542 1.355167 Vib (Bot) 2 0.244201D+01 0.387747 0.892821 Vib (Bot) 3 0.205791D+01 0.313426 0.721690 Vib (Bot) 4 0.125937D+01 0.100152 0.230609 Vib (Bot) 5 0.105810D+01 0.024527 0.056476 Vib (Bot) 6 0.918183D+00 -0.037071 -0.085358 Vib (Bot) 7 0.777090D+00 -0.109529 -0.252200 Vib (Bot) 8 0.591553D+00 -0.228007 -0.525005 Vib (Bot) 9 0.480750D+00 -0.318081 -0.732408 Vib (Bot) 10 0.422182D+00 -0.374500 -0.862319 Vib (Bot) 11 0.380688D+00 -0.419431 -0.965776 Vib (Bot) 12 0.355026D+00 -0.449740 -1.035564 Vib (Bot) 13 0.321000D+00 -0.493495 -1.136315 Vib (Bot) 14 0.288384D+00 -0.540028 -1.243461 Vib (Bot) 15 0.256711D+00 -0.590555 -1.359803 Vib (V=0) 0.914168D+03 2.961026 6.818014 Vib (V=0) 1 0.440952D+01 0.644391 1.483765 Vib (V=0) 2 0.299267D+01 0.476059 1.096166 Vib (V=0) 3 0.261778D+01 0.417933 0.962326 Vib (V=0) 4 0.185499D+01 0.268342 0.617881 Vib (V=0) 5 0.167029D+01 0.222792 0.512997 Vib (V=0) 6 0.154550D+01 0.189068 0.435344 Vib (V=0) 7 0.142405D+01 0.153525 0.353505 Vib (V=0) 8 0.127455D+01 0.105358 0.242597 Vib (V=0) 9 0.119363D+01 0.076869 0.176998 Vib (V=0) 10 0.115440D+01 0.062356 0.143580 Vib (V=0) 11 0.112843D+01 0.052474 0.120827 Vib (V=0) 12 0.111322D+01 0.046582 0.107260 Vib (V=0) 13 0.109417D+01 0.039086 0.089998 Vib (V=0) 14 0.107720D+01 0.032298 0.074370 Vib (V=0) 15 0.106205D+01 0.026145 0.060201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.104557D+07 6.019354 13.860075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003113 0.000001626 -0.000014019 2 6 0.000012907 0.000023189 -0.000003267 3 6 0.000001647 -0.000020516 0.000017487 4 1 0.000005400 0.000004379 -0.000002171 5 6 -0.000010175 -0.000019960 -0.000014596 6 1 -0.000011893 0.000006653 0.000003936 7 6 0.000000152 -0.000002692 -0.000003782 8 1 -0.000003306 -0.000004000 0.000006080 9 1 -0.000001244 0.000006594 0.000000659 10 6 0.000002615 0.000000249 0.000005681 11 1 0.000007799 -0.000004140 -0.000005794 12 1 -0.000004607 0.000005529 -0.000006238 13 6 -0.000004862 -0.000000922 0.000002983 14 1 -0.000001901 0.000001313 0.000005236 15 1 -0.000004827 -0.000001914 -0.000003756 16 6 -0.000001233 0.000007961 0.000009074 17 1 0.000000173 -0.000005266 -0.000000857 18 1 -0.000002194 0.000000336 -0.000005136 19 6 0.000001367 0.000001439 0.000007823 20 1 0.000000435 -0.000001316 0.000000072 21 1 0.000000686 0.000000126 0.000000377 22 6 -0.000000502 -0.000000794 -0.000000468 23 1 -0.000002072 0.000000451 -0.000000489 24 1 0.000000582 0.000000905 -0.000000354 25 6 0.000006081 -0.000002814 0.000002068 26 1 -0.000000538 0.000001976 0.000001230 27 1 -0.000001884 -0.000000736 -0.000001998 28 6 0.000002693 0.000003683 0.000005129 29 1 0.000005377 -0.000001911 -0.000006959 30 1 0.000000211 0.000000573 0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023189 RMS 0.000006307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026828 RMS 0.000005219 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21581 0.00099 0.00128 0.00187 0.00293 Eigenvalues --- 0.00792 0.01002 0.01352 0.01461 0.02039 Eigenvalues --- 0.02161 0.02629 0.02910 0.03030 0.03057 Eigenvalues --- 0.03068 0.03126 0.03229 0.03351 0.03391 Eigenvalues --- 0.03427 0.03502 0.03898 0.03921 0.04270 Eigenvalues --- 0.04523 0.04580 0.05712 0.05926 0.06344 Eigenvalues --- 0.06483 0.06616 0.06718 0.06832 0.07035 Eigenvalues --- 0.07296 0.07424 0.07521 0.07626 0.07879 Eigenvalues --- 0.08423 0.09248 0.09501 0.09689 0.09860 Eigenvalues --- 0.10862 0.11581 0.14028 0.15242 0.15794 Eigenvalues --- 0.16144 0.17059 0.17820 0.24028 0.24364 Eigenvalues --- 0.24483 0.24842 0.25285 0.25370 0.25392 Eigenvalues --- 0.25401 0.25451 0.25473 0.25484 0.25556 Eigenvalues --- 0.26147 0.26303 0.26975 0.27053 0.27457 Eigenvalues --- 0.27600 0.30153 0.31987 0.32569 0.33756 Eigenvalues --- 0.35445 0.35940 0.36486 0.38813 0.41867 Eigenvalues --- 0.43846 0.44786 0.53228 0.67655 Eigenvectors required to have negative eigenvalues: A4 A1 A5 A2 R1 1 0.44933 0.37840 -0.33491 -0.28272 0.26261 D16 R2 D5 R4 D18 1 -0.22701 -0.21465 -0.17336 -0.17316 -0.14263 Angle between quadratic step and forces= 67.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058617 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63429 0.00000 0.00000 0.00003 0.00003 2.63432 R2 2.65188 0.00002 0.00000 -0.00001 -0.00001 2.65187 R3 2.82254 0.00000 0.00000 -0.00003 -0.00003 2.82251 R4 2.70931 0.00000 0.00000 0.00003 0.00003 2.70934 R5 2.80061 0.00000 0.00000 -0.00003 -0.00003 2.80058 R6 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R7 2.82828 0.00000 0.00000 -0.00004 -0.00004 2.82825 R8 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R9 2.82817 0.00000 0.00000 -0.00005 -0.00005 2.82812 R10 2.09439 0.00000 0.00000 0.00004 0.00004 2.09443 R11 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09670 R12 2.90710 0.00000 0.00000 -0.00001 -0.00001 2.90709 R13 2.08737 0.00000 0.00000 0.00004 0.00004 2.08742 R14 2.09198 0.00000 0.00000 -0.00002 -0.00002 2.09197 R15 2.90282 0.00000 0.00000 -0.00002 -0.00002 2.90280 R16 2.08739 0.00000 0.00000 0.00003 0.00003 2.08742 R17 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R18 2.90785 0.00000 0.00000 -0.00002 -0.00002 2.90783 R19 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R20 2.09715 0.00000 0.00000 0.00002 0.00002 2.09716 R21 2.08798 0.00000 0.00000 0.00001 0.00001 2.08798 R22 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R23 2.95315 0.00000 0.00000 0.00001 0.00001 2.95316 R24 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R25 2.08969 0.00000 0.00000 -0.00001 -0.00001 2.08968 R26 2.92980 0.00000 0.00000 -0.00001 -0.00001 2.92979 R27 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 R28 2.08466 0.00000 0.00000 -0.00001 -0.00001 2.08465 R29 2.95890 0.00000 0.00000 0.00000 0.00000 2.95891 R30 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 R31 2.08548 0.00000 0.00000 0.00001 0.00001 2.08548 A1 1.88576 -0.00002 0.00000 0.00002 0.00002 1.88578 A2 2.22798 0.00002 0.00000 -0.00001 -0.00001 2.22797 A3 2.16116 0.00000 0.00000 0.00004 0.00004 2.16120 A4 1.86885 -0.00003 0.00000 -0.00006 -0.00006 1.86879 A5 2.33868 0.00003 0.00000 0.00020 0.00020 2.33889 A6 2.01438 0.00000 0.00000 -0.00002 -0.00002 2.01436 A7 2.14980 0.00000 0.00000 -0.00003 -0.00003 2.14977 A8 2.10349 0.00000 0.00000 0.00002 0.00002 2.10351 A9 2.01097 0.00001 0.00000 0.00000 0.00000 2.01097 A10 2.11488 -0.00001 0.00000 -0.00014 -0.00014 2.11474 A11 1.94709 0.00000 0.00000 0.00006 0.00006 1.94715 A12 2.04666 0.00000 0.00000 0.00008 0.00008 2.04675 A13 1.91476 0.00000 0.00000 -0.00016 -0.00016 1.91460 A14 1.90929 0.00000 0.00000 0.00006 0.00006 1.90934 A15 1.94610 0.00000 0.00000 0.00020 0.00020 1.94630 A16 1.84896 0.00000 0.00000 -0.00001 -0.00001 1.84896 A17 1.92273 0.00000 0.00000 -0.00013 -0.00013 1.92260 A18 1.91950 0.00000 0.00000 0.00002 0.00002 1.91952 A19 1.91953 0.00000 0.00000 -0.00016 -0.00016 1.91937 A20 1.91382 0.00000 0.00000 0.00003 0.00003 1.91384 A21 1.93714 0.00001 0.00000 0.00029 0.00029 1.93744 A22 1.85565 0.00000 0.00000 0.00000 0.00000 1.85564 A23 1.92401 0.00000 0.00000 -0.00019 -0.00019 1.92382 A24 1.91194 0.00000 0.00000 0.00002 0.00002 1.91196 A25 1.92364 0.00000 0.00000 -0.00012 -0.00012 1.92352 A26 1.91060 0.00000 0.00000 -0.00002 -0.00002 1.91058 A27 1.93907 0.00000 0.00000 0.00024 0.00024 1.93931 A28 1.85677 0.00000 0.00000 -0.00001 -0.00001 1.85676 A29 1.91928 0.00000 0.00000 -0.00010 -0.00010 1.91918 A30 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A31 1.96537 0.00000 0.00000 0.00010 0.00010 1.96547 A32 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A33 1.90793 0.00001 0.00000 0.00002 0.00002 1.90795 A34 1.91441 0.00000 0.00000 0.00002 0.00002 1.91443 A35 1.91636 -0.00001 0.00000 -0.00011 -0.00011 1.91624 A36 1.84429 0.00000 0.00000 -0.00004 -0.00004 1.84425 A37 1.96915 0.00000 0.00000 -0.00003 -0.00003 1.96911 A38 1.94164 0.00000 0.00000 0.00003 0.00003 1.94167 A39 1.83708 0.00000 0.00000 0.00002 0.00002 1.83710 A40 1.86075 0.00000 0.00000 0.00001 0.00001 1.86076 A41 1.92026 0.00000 0.00000 -0.00002 -0.00002 1.92024 A42 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A43 1.90563 0.00000 0.00000 -0.00003 -0.00003 1.90561 A44 1.89131 0.00000 0.00000 0.00001 0.00001 1.89132 A45 2.00291 0.00000 0.00000 0.00001 0.00001 2.00291 A46 1.86226 0.00000 0.00000 0.00001 0.00001 1.86227 A47 1.90070 0.00000 0.00000 -0.00002 -0.00002 1.90068 A48 1.89597 0.00000 0.00000 0.00002 0.00002 1.89599 A49 1.89153 0.00000 0.00000 -0.00005 -0.00005 1.89148 A50 1.89946 0.00000 0.00000 0.00004 0.00004 1.89951 A51 2.01440 0.00000 0.00000 0.00003 0.00003 2.01443 A52 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A53 1.88406 0.00000 0.00000 -0.00003 -0.00003 1.88403 A54 1.90383 0.00000 0.00000 0.00001 0.00001 1.90384 A55 1.84997 0.00000 0.00000 0.00001 0.00001 1.84998 A56 1.98302 0.00001 0.00000 0.00008 0.00008 1.98310 A57 1.93555 0.00000 0.00000 -0.00004 -0.00004 1.93551 A58 1.90709 -0.00001 0.00000 -0.00005 -0.00005 1.90704 A59 1.93184 0.00000 0.00000 0.00000 0.00000 1.93185 A60 1.85733 0.00000 0.00000 -0.00001 -0.00001 1.85732 D1 0.38816 0.00001 0.00000 0.00018 0.00018 0.38834 D2 3.12893 0.00001 0.00000 0.00055 0.00055 3.12948 D3 -2.61822 0.00000 0.00000 -0.00028 -0.00028 -2.61851 D4 0.12255 0.00001 0.00000 0.00009 0.00009 0.12264 D5 0.73700 -0.00001 0.00000 -0.00050 -0.00050 0.73650 D6 -2.62244 -0.00002 0.00000 -0.00057 -0.00057 -2.62301 D7 -2.53341 0.00000 0.00000 -0.00006 -0.00006 -2.53347 D8 0.39034 -0.00001 0.00000 -0.00013 -0.00014 0.39020 D9 -1.18448 0.00000 0.00000 -0.00018 -0.00018 -1.18466 D10 0.83671 0.00000 0.00000 -0.00024 -0.00024 0.83647 D11 2.96378 0.00001 0.00000 -0.00004 -0.00004 2.96375 D12 2.11200 0.00000 0.00000 -0.00071 -0.00071 2.11130 D13 -2.14998 0.00000 0.00000 -0.00077 -0.00077 -2.15075 D14 -0.02291 0.00000 0.00000 -0.00057 -0.00057 -0.02348 D15 -2.30580 0.00002 0.00000 0.00042 0.00042 -2.30538 D16 1.45430 0.00002 0.00000 0.00038 0.00038 1.45468 D17 1.15179 0.00001 0.00000 0.00006 0.00006 1.15185 D18 -1.37130 0.00001 0.00000 0.00002 0.00002 -1.37128 D19 2.13746 0.00000 0.00000 -0.00020 -0.00020 2.13726 D20 0.04715 0.00000 0.00000 -0.00021 -0.00021 0.04694 D21 -2.05151 0.00000 0.00000 -0.00023 -0.00023 -2.05174 D22 -1.42980 0.00000 0.00000 0.00019 0.00019 -1.42962 D23 2.76306 0.00000 0.00000 0.00018 0.00018 2.76325 D24 0.66441 0.00000 0.00000 0.00016 0.00016 0.66457 D25 0.01460 0.00000 0.00000 0.00029 0.00029 0.01489 D26 -2.12053 0.00000 0.00000 0.00019 0.00019 -2.12033 D27 2.14963 0.00000 0.00000 0.00023 0.00023 2.14985 D28 2.95488 0.00000 0.00000 0.00022 0.00022 2.95510 D29 0.81975 0.00000 0.00000 0.00012 0.00012 0.81987 D30 -1.19328 0.00000 0.00000 0.00016 0.00016 -1.19312 D31 0.73486 0.00000 0.00000 -0.00018 -0.00018 0.73468 D32 -1.35956 0.00000 0.00000 -0.00017 -0.00017 -1.35973 D33 2.83251 0.00000 0.00000 -0.00019 -0.00019 2.83232 D34 -1.81464 0.00000 0.00000 -0.00013 -0.00013 -1.81477 D35 2.37413 0.00000 0.00000 -0.00012 -0.00012 2.37401 D36 0.28301 0.00000 0.00000 -0.00014 -0.00014 0.28287 D37 -2.83445 0.00000 0.00000 0.00118 0.00118 -2.83327 D38 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:39:13 2018.