Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7492. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 \Boat3_TS_opt+frq_3-21.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23378 2.55234 -0.87872 C 1.27417 1.44184 -0.17348 C 0.54387 0.16975 -0.5274 C -0.54387 -0.16975 0.5274 C -0.58318 0.86214 1.62761 C -1.59532 1.66935 1.86468 H 1.76188 3.43608 -0.57498 H 1.84794 1.40913 0.73728 H 0.30428 0.92733 2.23418 H -2.49705 1.63398 1.28115 H -1.56717 2.39705 2.65322 H 0.67254 2.62324 -1.79242 H 1.24383 -0.65863 -0.57515 H 0.08126 0.26768 -1.50368 H -1.51161 -0.22947 0.04095 H -0.3226 -1.14753 0.94383 ----- boat2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 -0.16975 0.5274 C -0.58318 0.86214 1.62761 C -1.59532 1.66935 1.86468 C 1.23378 2.55234 -0.87872 C 1.27417 1.44184 -0.17348 C 0.54387 0.16975 -0.5274 H -0.3226 -1.14753 0.94383 H 0.30428 0.92733 2.23418 H 1.84794 1.40913 0.73728 H 0.08126 0.26768 -1.50368 H 1.24383 -0.65863 -0.57515 H -1.51161 -0.22947 0.04095 H -1.56717 2.39705 2.65322 H -2.49705 1.63398 1.28115 H 0.67254 2.62324 -1.79242 H 1.76188 3.43608 -0.57498 Iteration 1 RMS(Cart)= 0.11213825 RMS(Int)= 0.66663153 Iteration 2 RMS(Cart)= 0.06577593 RMS(Int)= 0.65093386 Iteration 3 RMS(Cart)= 0.05709450 RMS(Int)= 0.64011432 Iteration 4 RMS(Cart)= 0.05334970 RMS(Int)= 0.63350097 Iteration 5 RMS(Cart)= 0.05020994 RMS(Int)= 0.63069253 Iteration 6 RMS(Cart)= 0.04554704 RMS(Int)= 0.63140418 Iteration 7 RMS(Cart)= 0.04026691 RMS(Int)= 0.63493952 Iteration 8 RMS(Cart)= 0.03630120 RMS(Int)= 0.63982429 Iteration 9 RMS(Cart)= 0.03414211 RMS(Int)= 0.64362632 Iteration 10 RMS(Cart)= 0.01156342 RMS(Int)= 0.64601970 Iteration 11 RMS(Cart)= 0.00165590 RMS(Int)= 0.64694129 Iteration 12 RMS(Cart)= 0.00059061 RMS(Int)= 0.64728083 Iteration 13 RMS(Cart)= 0.00022858 RMS(Int)= 0.64740563 Iteration 14 RMS(Cart)= 0.00009093 RMS(Int)= 0.64745167 Iteration 15 RMS(Cart)= 0.00003767 RMS(Int)= 0.64746875 Iteration 16 RMS(Cart)= 0.00001629 RMS(Int)= 0.64747513 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.64747754 Iteration 18 RMS(Cart)= 0.00000340 RMS(Int)= 0.64747846 Iteration 19 RMS(Cart)= 0.00000161 RMS(Int)= 0.64747882 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.64747896 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.64747902 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.64747904 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.64747905 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.64747905 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64747906 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6662 0.1822 0.1791 0.9831 2 7.6317 5.3146 -2.3487 -2.3171 0.9865 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6720 -0.1822 -0.1794 0.9852 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 5.2513 2.3487 2.3171 0.9865 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6720 -0.1822 -0.1794 0.9852 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6662 0.1822 0.1791 0.9831 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.0158 1.4732 0.4638 0.4574 0.9862 18 2.1270 2.0810 -0.1038 -0.0460 0.4427 19 2.1262 2.0987 -0.1035 -0.0275 0.2657 20 1.9097 1.8023 -0.0094 -0.1074 21 1.7989 1.8406 0.0553 0.0417 0.7534 22 2.0300 2.0122 -0.0750 -0.0178 0.2370 23 2.1783 2.1787 0.0000 0.0004 24 2.0888 2.0529 -0.0364 -0.0359 0.9850 25 2.0160 2.0515 0.0364 0.0356 0.9770 26 1.9434 1.4853 -0.4638 -0.4581 0.9877 27 1.9194 2.0615 0.1038 0.1422 1.3696 28 1.9192 2.0798 0.1035 0.1606 1.5514 29 1.8910 1.9848 0.0094 0.0939 30 1.9096 1.8338 -0.0553 -0.0758 1.3692 31 1.8800 1.9498 0.0750 0.0698 0.9311 32 1.9434 1.4853 -0.4638 -0.4581 0.9877 33 1.9096 1.8338 -0.0553 -0.0758 1.3692 34 1.8910 1.9848 0.0094 0.0939 35 1.9192 2.0798 0.1035 0.1606 1.5514 36 1.9194 2.0615 0.1038 0.1422 1.3696 37 1.8800 1.9498 0.0750 0.0698 0.9311 38 2.1783 2.1787 0.0000 0.0004 39 2.0160 2.0515 0.0364 0.0356 0.9770 40 2.0888 2.0529 -0.0364 -0.0359 0.9850 41 1.0158 1.4732 0.4638 0.4574 0.9862 42 1.7989 1.8406 0.0553 0.0417 0.7534 43 1.9097 1.8023 -0.0094 -0.1074 44 2.1262 2.0987 -0.1035 -0.0275 0.2657 45 2.1270 2.0810 -0.1038 -0.0460 0.4427 46 2.0300 2.0122 -0.0750 -0.0178 0.2370 47 1.4800 1.7444 0.2607 0.2643 1.0141 48 -1.6427 -1.3859 0.2603 0.2568 0.9864 49 3.1260 -2.7571 -2.6558 -5.8831 2.2152 50 0.0033 0.3958 0.4854 0.3925 0.8086 51 -0.0191 -0.0821 -0.0496 -0.0631 1.2724 52 3.1414 3.0708 -0.0499 -0.0706 1.4147 53 0.0000 0.0000 0.0000 0.0000 54 -2.0863 -2.0921 -0.0194 -0.0058 0.3008 55 2.0265 2.0727 0.0432 0.0462 1.0685 56 -2.0265 -2.0727 -0.0432 -0.0462 1.0685 57 2.1704 2.1184 -0.0626 -0.0520 0.8306 58 0.0000 0.0000 0.0000 0.0000 59 2.0863 2.0921 0.0194 0.0058 0.3008 60 0.0000 0.0000 0.0000 0.0000 61 -2.1704 -2.1184 0.0626 0.0520 0.8306 62 -2.0013 -1.7506 0.2607 0.2508 0.9620 63 2.1856 2.5371 -2.6558 0.3515 -0.1324 64 0.1182 0.0739 -0.0496 -0.0443 0.8932 65 1.1221 1.3797 0.2603 0.2576 0.9897 66 -0.9742 -0.6158 0.4854 0.3584 0.7383 67 -3.0416 -3.0790 -0.0499 -0.0374 0.7496 68 0.0000 0.0000 0.0000 0.0000 69 2.1251 2.0753 -0.0194 -0.0498 2.5654 70 -2.1129 -2.0703 0.0432 0.0426 0.9865 71 2.1129 2.0703 -0.0432 -0.0426 0.9865 72 -2.0451 -2.1375 -0.0626 -0.0924 1.4757 73 0.0000 0.0000 0.0000 0.0000 74 -2.1251 -2.0753 0.0194 0.0498 2.5654 75 0.0000 0.0000 0.0000 0.0000 76 2.0451 2.1375 0.0626 0.0924 1.4757 77 2.0013 1.7506 -0.2607 -0.2508 0.9620 78 -1.1221 -1.3797 -0.2603 -0.2576 0.9897 79 -0.1182 -0.0739 0.0496 0.0443 0.8932 80 3.0416 3.0790 0.0499 0.0374 0.7496 81 -2.1856 -2.5371 2.6558 -0.3515 -0.1324 82 0.9742 0.6158 -0.4854 -0.3584 0.7383 83 -1.4800 -1.7444 -0.2607 -0.2643 1.0141 84 0.0191 0.0821 0.0496 0.0631 1.2724 85 -3.1260 2.7571 2.6558 5.8831 2.2152 86 1.6427 1.3859 -0.2603 -0.2568 0.9864 87 -3.1414 -3.0708 0.0499 0.0706 1.4147 88 -0.0033 -0.3958 -0.4854 -0.3925 0.8086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4109 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.8124 4.0385 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.414 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.7789 1.5528 4.0385 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.414 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4109 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 84.4061 58.1984 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.2345 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.2469 121.8227 109.9611 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.265 109.4171 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.459 103.0701 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.2912 116.3095 107.7151 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8275 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6244 119.6796 115.5066 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.545 115.5066 119.6796 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.1 111.3488 58.1984 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.1181 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.1622 109.9611 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 113.7227 108.3445 109.4171 estimate D2E/DX2 ! ! A14 A(4,3,14) 105.0706 109.4122 103.0701 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.7161 107.7151 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 85.1 111.3488 58.1984 estimate D2E/DX2 ! ! A17 A(3,4,15) 105.0706 109.4122 103.0701 estimate D2E/DX2 ! ! A18 A(3,4,16) 113.7227 108.3445 109.4171 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.1622 109.9611 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.1181 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.7161 107.7151 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8275 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.545 115.5066 119.6796 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6244 119.6796 115.5066 estimate D2E/DX2 ! ! A25 A(1,6,5) 84.4061 58.1984 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.459 103.0701 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.265 109.4171 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.2469 121.8227 109.9611 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.2345 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.2912 116.3095 107.7151 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 99.9446 84.8 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -79.4064 -94.1182 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.9688 179.1081 -125.2258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.6801 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.7057 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.9432 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.8711 -119.5367 -121.7602 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.7563 116.111 121.0626 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.7563 -116.111 -121.0626 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.3727 124.3523 117.1773 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.8711 119.5367 121.7602 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.3727 -124.3523 -117.1773 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -100.3015 -114.6688 -84.8 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 145.3674 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.2354 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 79.05 64.2899 94.1182 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.281 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.4131 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.9082 121.7602 119.5367 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6203 -121.0626 -116.111 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6203 121.0626 116.111 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.4716 -117.1773 -124.3523 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.9082 -121.7602 -119.5367 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.4716 117.1773 124.3523 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 100.3015 114.6688 84.8 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -79.05 -64.2899 -94.1182 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -4.2354 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.4131 174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -145.3674 -125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.281 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -99.9446 -84.8 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.7057 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 157.9688 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 79.4064 94.1182 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.9432 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.6801 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 0.738524 2.601565 -0.471110 2 6 0 1.239179 1.318419 -0.165354 3 6 0 1.018537 0.158905 -0.943882 4 6 0 -0.928146 -0.448674 0.943832 5 6 0 -0.538290 0.763653 1.558273 6 6 0 -1.231631 1.986659 1.439365 7 1 0 1.225060 3.470389 -0.054357 8 1 0 1.824360 1.211608 0.732376 9 1 0 0.359679 0.754466 2.152689 10 1 0 -2.170804 2.030043 0.908478 11 1 0 -1.092121 2.747173 2.192632 12 1 0 0.202568 2.770797 -1.393000 13 1 0 1.810044 -0.572766 -1.002448 14 1 0 0.485444 0.246445 -1.878717 15 1 0 -1.854562 -0.483895 0.390405 16 1 0 -0.745092 -1.370250 1.475288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410888 0.000000 3 C 2.503698 1.413952 0.000000 4 C 3.752840 3.008356 2.778883 0.000000 5 C 3.021021 2.537331 3.008356 1.413952 0.000000 6 C 2.812389 3.021021 3.752840 2.503698 1.410888 7 H 1.079470 2.154877 3.435088 4.581673 3.610595 8 H 2.135275 1.076923 2.137141 3.221418 2.542614 9 H 3.231040 2.542614 3.221418 2.137141 1.076923 10 H 3.270182 3.645203 4.135733 2.772993 2.165890 11 H 3.235427 3.610595 4.581673 3.435088 2.154877 12 H 1.079708 2.165890 2.772993 4.135733 3.645203 13 H 3.392175 2.145505 1.079470 3.361709 3.722630 14 H 2.755358 2.157049 1.079708 3.232369 3.623318 15 H 4.121451 3.623318 3.232369 1.079708 2.157049 16 H 4.665286 3.722630 3.361709 1.079470 2.145505 6 7 8 9 10 6 C 0.000000 7 H 3.235427 0.000000 8 H 3.231040 2.465807 0.000000 9 H 2.135275 3.605020 2.090827 0.000000 10 H 1.079708 3.812287 4.081933 3.094915 0.000000 11 H 1.079470 3.307768 3.605020 2.465807 1.823975 12 H 3.270182 1.823975 3.094915 4.081933 3.387980 13 H 4.665286 4.193827 2.488736 3.717524 5.125758 14 H 4.121451 3.777451 3.089020 4.065235 4.243269 15 H 2.755358 5.031723 4.065235 3.089020 2.586173 16 H 3.392175 5.445465 3.717524 2.488736 3.730405 11 12 13 14 15 11 H 0.000000 12 H 3.812287 0.000000 13 H 5.445465 3.730405 0.000000 14 H 5.031723 2.586173 1.787042 0.000000 15 H 3.777451 4.243269 3.921386 3.340349 0.000000 16 H 4.193827 5.125758 3.647448 3.921386 1.787042 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746298 1.020055 1.406195 2 6 0 -0.393195 0.199540 1.268666 3 6 0 -0.393195 -1.209245 1.389442 4 6 0 -0.393195 -1.209245 -1.389442 5 6 0 -0.393195 0.199540 -1.268666 6 6 0 0.746298 1.020055 -1.406195 7 1 0 0.618248 2.062892 1.653884 8 1 0 -1.330662 0.680245 1.045413 9 1 0 -1.330662 0.680245 -1.045413 10 1 0 1.694204 0.590617 -1.693990 11 1 0 0.618248 2.062892 -1.653884 12 1 0 1.694204 0.590617 1.693990 13 1 0 -1.260702 -1.682623 1.823724 14 1 0 0.519469 -1.713232 1.670175 15 1 0 0.519469 -1.713232 -1.670175 16 1 0 -1.260702 -1.682623 -1.823724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3004925 2.8697664 1.9595667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4931013236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.11D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') 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') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.516912605 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0041 ********************************************************************** 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') 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") (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 -- -11.17845 -11.17783 -11.17755 -11.17694 -11.17550 Alpha occ. eigenvalues -- -11.17427 -1.06598 -1.03722 -0.91224 -0.89277 Alpha occ. eigenvalues -- -0.76920 -0.73919 -0.64500 -0.62785 -0.59279 Alpha occ. eigenvalues -- -0.58077 -0.52961 -0.51830 -0.51454 -0.48636 Alpha occ. eigenvalues -- -0.45285 -0.31224 -0.23729 Alpha virt. eigenvalues -- 0.05804 0.15616 0.26945 0.27837 0.30169 Alpha virt. eigenvalues -- 0.33020 0.33053 0.33525 0.35343 0.35617 Alpha virt. eigenvalues -- 0.37274 0.38970 0.43834 0.51040 0.55561 Alpha virt. eigenvalues -- 0.56806 0.60663 0.83462 0.86497 0.95434 Alpha virt. eigenvalues -- 0.97720 0.98489 0.99866 1.01278 1.01487 Alpha virt. eigenvalues -- 1.03623 1.08376 1.11419 1.12693 1.16848 Alpha virt. eigenvalues -- 1.22538 1.23832 1.24718 1.28319 1.31548 Alpha virt. eigenvalues -- 1.35555 1.36260 1.36358 1.36952 1.38356 Alpha virt. eigenvalues -- 1.43413 1.44893 1.48821 1.60438 1.60747 Alpha virt. eigenvalues -- 1.78317 1.78655 1.94845 1.95787 2.15709 Alpha virt. eigenvalues -- 2.64287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244383 0.457280 -0.083083 -0.003279 -0.013301 0.050329 2 C 0.457280 5.320049 0.427424 -0.013942 -0.110866 -0.013301 3 C -0.083083 0.427424 5.247515 0.078771 -0.013942 -0.003279 4 C -0.003279 -0.013942 0.078771 5.247515 0.427424 -0.083083 5 C -0.013301 -0.110866 -0.013942 0.427424 5.320049 0.457280 6 C 0.050329 -0.013301 -0.003279 -0.083083 0.457280 5.244383 7 H 0.387038 -0.047245 0.002263 -0.000011 0.000126 0.000293 8 H -0.041796 0.399281 -0.040868 0.000010 -0.001727 0.000442 9 H 0.000442 -0.001727 0.000010 -0.040868 0.399281 -0.041796 10 H -0.000336 0.000209 0.000023 0.000239 -0.048786 0.390755 11 H 0.000293 0.000126 -0.000011 0.002263 -0.047245 0.387038 12 H 0.390755 -0.048786 0.000239 0.000023 0.000209 -0.000336 13 H 0.002347 -0.048966 0.385467 -0.000392 0.000019 0.000001 14 H -0.000052 -0.051292 0.389794 -0.000785 0.000264 0.000056 15 H 0.000056 0.000264 -0.000785 0.389794 -0.051292 -0.000052 16 H 0.000001 0.000019 -0.000392 0.385467 -0.048966 0.002347 7 8 9 10 11 12 1 C 0.387038 -0.041796 0.000442 -0.000336 0.000293 0.390755 2 C -0.047245 0.399281 -0.001727 0.000209 0.000126 -0.048786 3 C 0.002263 -0.040868 0.000010 0.000023 -0.000011 0.000239 4 C -0.000011 0.000010 -0.040868 0.000239 0.002263 0.000023 5 C 0.000126 -0.001727 0.399281 -0.048786 -0.047245 0.000209 6 C 0.000293 0.000442 -0.041796 0.390755 0.387038 -0.000336 7 H 0.473743 -0.001457 -0.000004 -0.000014 0.000048 -0.025246 8 H -0.001457 0.462415 0.001417 0.000005 -0.000004 0.001937 9 H -0.000004 0.001417 0.462415 0.001937 -0.001457 0.000005 10 H -0.000014 0.000005 0.001937 0.472245 -0.025246 0.000031 11 H 0.000048 -0.000004 -0.001457 -0.025246 0.473743 -0.000014 12 H -0.025246 0.001937 0.000005 0.000031 -0.000014 0.472245 13 H -0.000063 -0.002098 0.000003 0.000000 0.000000 -0.000006 14 H 0.000018 0.002150 0.000005 0.000001 0.000000 0.001685 15 H 0.000000 0.000005 0.002150 0.001685 0.000018 0.000001 16 H 0.000000 0.000003 -0.002098 -0.000006 -0.000063 0.000000 13 14 15 16 1 C 0.002347 -0.000052 0.000056 0.000001 2 C -0.048966 -0.051292 0.000264 0.000019 3 C 0.385467 0.389794 -0.000785 -0.000392 4 C -0.000392 -0.000785 0.389794 0.385467 5 C 0.000019 0.000264 -0.051292 -0.048966 6 C 0.000001 0.000056 -0.000052 0.002347 7 H -0.000063 0.000018 0.000000 0.000000 8 H -0.002098 0.002150 0.000005 0.000003 9 H 0.000003 0.000005 0.002150 -0.002098 10 H 0.000000 0.000001 0.001685 -0.000006 11 H 0.000000 0.000000 0.000018 -0.000063 12 H -0.000006 0.001685 0.000001 0.000000 13 H 0.486317 -0.030742 -0.000006 0.000002 14 H -0.030742 0.486286 0.000034 -0.000006 15 H -0.000006 0.000034 0.486286 -0.030742 16 H 0.000002 -0.000006 -0.030742 0.486317 Mulliken charges: 1 1 C -0.391078 2 C -0.268526 3 C -0.389145 4 C -0.389145 5 C -0.268526 6 C -0.391078 7 H 0.210511 8 H 0.220285 9 H 0.220285 10 H 0.207257 11 H 0.210511 12 H 0.207257 13 H 0.208116 14 H 0.202581 15 H 0.202581 16 H 0.208116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026690 2 C -0.048242 3 C 0.021552 4 C 0.021552 5 C -0.048242 6 C 0.026690 Electronic spatial extent (au): = 685.3962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1052 Y= 0.3420 Z= 0.0000 Tot= 0.3578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5702 YY= -37.3549 ZZ= -40.1874 XY= -0.5506 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4673 YY= 0.6826 ZZ= -2.1499 XY= -0.5506 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2275 YYY= 4.4524 ZZZ= 0.0000 XYY= 0.0701 XXY= -0.9073 XXZ= 0.0000 XZZ= 2.8362 YZZ= -3.5816 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.8467 YYYY= -285.0319 ZZZZ= -548.0607 XXXY= -49.7001 XXXZ= 0.0000 YYYX= -48.7599 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9973 XXZZ= -98.7435 YYZZ= -115.4783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.6008 N-N= 2.154931013236D+02 E-N=-9.686377752118D+02 KE= 2.305672124875D+02 Symmetry A' KE= 1.154126243405D+02 Symmetry A" KE= 1.151545881470D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.016267668 -0.042676713 0.010040567 2 6 0.000532548 0.024456973 -0.048826097 3 6 0.001965002 0.028611919 0.014531671 4 6 0.005102196 0.029591070 0.011489508 5 6 -0.053952031 0.007451781 0.004008031 6 6 0.022930507 -0.040597173 0.003579560 7 1 -0.010879300 -0.004133588 0.008160772 8 1 0.005385306 0.002367123 -0.007856250 9 1 -0.008102513 -0.001842563 0.005222996 10 1 0.006886897 -0.000535443 -0.002347855 11 1 0.008831692 0.002018414 -0.010953134 12 1 -0.001942969 -0.003291334 0.006214536 13 1 -0.011193708 -0.008418384 0.015887997 14 1 -0.005343996 0.001458081 0.006898448 15 1 0.006019925 0.005004876 -0.004121236 16 1 0.017492777 0.000534960 -0.011929514 ------------------------------------------------------------------- Cartesian Forces: Max 0.053952031 RMS 0.017177149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052143589 RMS 0.011389678 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00625 0.01784 0.01925 0.01925 0.02345 Eigenvalues --- 0.03367 0.03448 0.04042 0.04478 0.05351 Eigenvalues --- 0.05415 0.05498 0.05545 0.06003 0.07081 Eigenvalues --- 0.07318 0.07859 0.07879 0.08160 0.08347 Eigenvalues --- 0.08404 0.10492 0.10664 0.12186 0.15995 Eigenvalues --- 0.15999 0.17333 0.21986 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.39984 0.41814 Eigenvalues --- 0.43057 0.437181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D26 1 0.22871 0.22693 0.22369 0.22369 0.22209 D30 D12 D27 D28 D23 1 0.22209 0.22044 0.21548 0.21018 0.21018 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04827 -0.04827 0.00610 0.04042 2 R2 -0.62120 0.62120 0.00000 0.01784 3 R3 0.00302 -0.00302 0.00470 0.01925 4 R4 0.00251 -0.00251 0.00000 0.01925 5 R5 -0.04821 0.04821 -0.00261 0.02345 6 R6 0.00000 0.00000 0.00000 0.03367 7 R7 0.62120 -0.62120 -0.01483 0.03448 8 R8 -0.00302 0.00302 0.00000 0.00625 9 R9 -0.00251 0.00251 0.00000 0.04478 10 R10 -0.04821 0.04821 0.00585 0.05351 11 R11 -0.00251 0.00251 0.00000 0.05415 12 R12 -0.00302 0.00302 0.00000 0.05498 13 R13 0.04827 -0.04827 -0.01191 0.05545 14 R14 0.00000 0.00000 0.00415 0.06003 15 R15 0.00251 -0.00251 0.00000 0.07081 16 R16 0.00302 -0.00302 0.00244 0.07318 17 A1 0.11873 -0.11873 0.00000 0.07859 18 A2 -0.01757 0.01757 0.00303 0.07879 19 A3 -0.02370 0.02370 0.01089 0.08160 20 A4 -0.00097 0.00097 0.00000 0.08347 21 A5 0.00840 -0.00840 0.00592 0.08404 22 A6 -0.01569 0.01569 0.00000 0.10492 23 A7 0.00021 -0.00021 -0.01290 0.10664 24 A8 -0.00958 0.00958 0.00000 0.12186 25 A9 0.00937 -0.00937 0.00027 0.15995 26 A10 -0.11832 0.11832 0.00000 0.15999 27 A11 0.03457 -0.03457 0.00000 0.17333 28 A12 0.02769 -0.02769 0.00661 0.21986 29 A13 -0.00075 0.00075 -0.00086 0.36029 30 A14 -0.01035 0.01035 0.00000 0.36030 31 A15 0.02083 -0.02083 -0.00404 0.36030 32 A16 -0.11832 0.11832 0.00000 0.36030 33 A17 -0.01035 0.01035 -0.00083 0.36057 34 A18 -0.00075 0.00075 0.00000 0.36058 35 A19 0.02769 -0.02769 -0.00422 0.36058 36 A20 0.03457 -0.03457 0.00000 0.36058 37 A21 0.02083 -0.02083 -0.00273 0.36369 38 A22 0.00021 -0.00021 -0.00011 0.36369 39 A23 0.00937 -0.00937 0.00000 0.39984 40 A24 -0.00958 0.00958 0.00000 0.41814 41 A25 0.11873 -0.11873 -0.00901 0.43057 42 A26 0.00840 -0.00840 -0.04358 0.43718 43 A27 -0.00097 0.00097 0.000001000.00000 44 A28 -0.02370 0.02370 0.000001000.00000 45 A29 -0.01757 0.01757 0.000001000.00000 46 A30 -0.01569 0.01569 0.000001000.00000 47 D1 0.06064 -0.06064 0.000001000.00000 48 D2 0.06053 -0.06053 0.000001000.00000 49 D3 0.12465 -0.12465 0.000001000.00000 50 D4 0.12454 -0.12454 0.000001000.00000 51 D5 -0.01640 0.01640 0.000001000.00000 52 D6 -0.01651 0.01651 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00696 0.00696 0.000001000.00000 55 D9 0.00747 -0.00747 0.000001000.00000 56 D10 -0.00747 0.00747 0.000001000.00000 57 D11 -0.01443 0.01443 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00696 -0.00696 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01443 -0.01443 0.000001000.00000 62 D16 0.06129 -0.06129 0.000001000.00000 63 D17 0.12184 -0.12184 0.000001000.00000 64 D18 -0.01460 0.01460 0.000001000.00000 65 D19 0.06129 -0.06129 0.000001000.00000 66 D20 0.12185 -0.12185 0.000001000.00000 67 D21 -0.01459 0.01459 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00261 0.00261 0.000001000.00000 70 D24 0.01573 -0.01573 0.000001000.00000 71 D25 -0.01573 0.01573 0.000001000.00000 72 D26 -0.01834 0.01834 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00261 -0.00261 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01834 -0.01834 0.000001000.00000 77 D31 -0.06129 0.06129 0.000001000.00000 78 D32 -0.06129 0.06129 0.000001000.00000 79 D33 0.01460 -0.01460 0.000001000.00000 80 D34 0.01459 -0.01459 0.000001000.00000 81 D35 -0.12184 0.12184 0.000001000.00000 82 D36 -0.12185 0.12185 0.000001000.00000 83 D37 -0.06064 0.06064 0.000001000.00000 84 D38 0.01640 -0.01640 0.000001000.00000 85 D39 -0.12465 0.12465 0.000001000.00000 86 D40 -0.06053 0.06053 0.000001000.00000 87 D41 0.01651 -0.01651 0.000001000.00000 88 D42 -0.12454 0.12454 0.000001000.00000 RFO step: Lambda0=4.131527026D-02 Lambda=-1.56813150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.03671123 RMS(Int)= 0.00071280 Iteration 2 RMS(Cart)= 0.00104140 RMS(Int)= 0.00014944 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014944 ClnCor: largest displacement from symmetrization is 7.94D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66619 -0.05214 0.00000 0.01301 0.01301 2.67920 R2 5.31465 0.00066 0.00000 -0.20468 -0.20465 5.10999 R3 2.03990 -0.00508 0.00000 0.00066 0.00066 2.04056 R4 2.04035 -0.00486 0.00000 0.00051 0.00051 2.04086 R5 2.67198 -0.03534 0.00000 -0.01765 -0.01765 2.65433 R6 2.03509 -0.00386 0.00000 -0.00024 -0.00024 2.03485 R7 5.25133 -0.00810 0.00000 0.20012 0.20009 5.45142 R8 2.03990 -0.00336 0.00000 -0.00120 -0.00120 2.03870 R9 2.04035 -0.00322 0.00000 -0.00103 -0.00103 2.03933 R10 2.67198 -0.03534 0.00000 -0.01765 -0.01765 2.65433 R11 2.04035 -0.00322 0.00000 -0.00103 -0.00103 2.03933 R12 2.03990 -0.00336 0.00000 -0.00120 -0.00120 2.03870 R13 2.66619 -0.05214 0.00000 0.01301 0.01301 2.67920 R14 2.03509 -0.00386 0.00000 -0.00024 -0.00024 2.03485 R15 2.04035 -0.00486 0.00000 0.00051 0.00051 2.04086 R16 2.03990 -0.00508 0.00000 0.00066 0.00066 2.04056 A1 1.47316 0.00588 0.00000 0.04098 0.04098 1.51415 A2 2.08104 0.00103 0.00000 -0.00529 -0.00562 2.07541 A3 2.09870 -0.00141 0.00000 -0.00795 -0.00835 2.09036 A4 1.80231 -0.00327 0.00000 -0.00189 -0.00186 1.80045 A5 1.84061 -0.01036 0.00000 0.00058 0.00069 1.84130 A6 2.01221 0.00378 0.00000 -0.00466 -0.00484 2.00737 A7 2.17865 0.00563 0.00000 0.00026 0.00026 2.17891 A8 2.05293 -0.00309 0.00000 -0.00327 -0.00328 2.04966 A9 2.05155 -0.00262 0.00000 0.00299 0.00299 2.05453 A10 1.48527 0.00828 0.00000 -0.03622 -0.03624 1.44903 A11 2.06155 0.00124 0.00000 0.01201 0.01161 2.07315 A12 2.07977 -0.00241 0.00000 0.00888 0.00840 2.08818 A13 1.98484 -0.00876 0.00000 -0.00327 -0.00312 1.98172 A14 1.83383 -0.01093 0.00000 -0.00566 -0.00554 1.82829 A15 1.94981 0.00789 0.00000 0.00807 0.00780 1.95762 A16 1.48527 0.00828 0.00000 -0.03622 -0.03624 1.44903 A17 1.83383 -0.01093 0.00000 -0.00566 -0.00554 1.82829 A18 1.98484 -0.00876 0.00000 -0.00327 -0.00312 1.98172 A19 2.07977 -0.00241 0.00000 0.00888 0.00840 2.08818 A20 2.06155 0.00124 0.00000 0.01201 0.01161 2.07315 A21 1.94981 0.00789 0.00000 0.00807 0.00780 1.95762 A22 2.17865 0.00563 0.00000 0.00026 0.00026 2.17891 A23 2.05155 -0.00262 0.00000 0.00299 0.00299 2.05453 A24 2.05293 -0.00309 0.00000 -0.00327 -0.00328 2.04966 A25 1.47316 0.00588 0.00000 0.04098 0.04098 1.51415 A26 1.84061 -0.01036 0.00000 0.00058 0.00069 1.84130 A27 1.80231 -0.00327 0.00000 -0.00189 -0.00186 1.80045 A28 2.09870 -0.00141 0.00000 -0.00795 -0.00835 2.09036 A29 2.08104 0.00103 0.00000 -0.00529 -0.00562 2.07541 A30 2.01221 0.00378 0.00000 -0.00466 -0.00484 2.00737 D1 1.74436 -0.01325 0.00000 0.01525 0.01526 1.75962 D2 -1.38590 -0.00515 0.00000 0.01785 0.01786 -1.36804 D3 -2.75708 -0.01374 0.00000 0.03557 0.03552 -2.72156 D4 0.39584 -0.00563 0.00000 0.03818 0.03812 0.43396 D5 -0.08213 -0.00457 0.00000 -0.00866 -0.00857 -0.09070 D6 3.07079 0.00354 0.00000 -0.00606 -0.00597 3.06482 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09214 0.00040 0.00000 -0.00254 -0.00264 -2.09479 D9 2.07269 0.00226 0.00000 0.00335 0.00338 2.07607 D10 -2.07269 -0.00226 0.00000 -0.00335 -0.00338 -2.07607 D11 2.11835 -0.00186 0.00000 -0.00589 -0.00602 2.11233 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09214 -0.00040 0.00000 0.00254 0.00264 2.09479 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11835 0.00186 0.00000 0.00589 0.00602 -2.11233 D16 -1.75059 0.01205 0.00000 0.02446 0.02449 -1.72610 D17 2.53714 0.01734 0.00000 0.04626 0.04641 2.58355 D18 0.07392 0.00397 0.00000 -0.00160 -0.00172 0.07220 D19 1.37968 0.00394 0.00000 0.02182 0.02185 1.40153 D20 -0.61577 0.00924 0.00000 0.04363 0.04376 -0.57201 D21 -3.07899 -0.00413 0.00000 -0.00424 -0.00436 -3.08335 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07534 -0.00090 0.00000 -0.00051 -0.00040 2.07494 D24 -2.07031 -0.00388 0.00000 0.00367 0.00363 -2.06669 D25 2.07031 0.00388 0.00000 -0.00367 -0.00363 2.06669 D26 -2.13753 0.00298 0.00000 -0.00417 -0.00403 -2.14156 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07534 0.00090 0.00000 0.00051 0.00040 -2.07494 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13753 -0.00298 0.00000 0.00417 0.00403 2.14156 D31 1.75059 -0.01205 0.00000 -0.02446 -0.02449 1.72610 D32 -1.37968 -0.00394 0.00000 -0.02182 -0.02185 -1.40153 D33 -0.07392 -0.00397 0.00000 0.00160 0.00172 -0.07220 D34 3.07899 0.00413 0.00000 0.00424 0.00436 3.08335 D35 -2.53714 -0.01734 0.00000 -0.04626 -0.04641 -2.58355 D36 0.61577 -0.00924 0.00000 -0.04363 -0.04376 0.57201 D37 -1.74436 0.01325 0.00000 -0.01525 -0.01526 -1.75962 D38 0.08213 0.00457 0.00000 0.00866 0.00857 0.09070 D39 2.75708 0.01374 0.00000 -0.03557 -0.03552 2.72156 D40 1.38590 0.00515 0.00000 -0.01785 -0.01786 1.36804 D41 -3.07079 -0.00354 0.00000 0.00606 0.00597 -3.06482 D42 -0.39584 0.00563 0.00000 -0.03818 -0.03812 -0.43396 Item Value Threshold Converged? Maximum Force 0.052144 0.000450 NO RMS Force 0.011390 0.000300 NO Maximum Displacement 0.082004 0.001800 NO RMS Displacement 0.037175 0.001200 NO Predicted change in Energy= 2.635533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697785 2.590928 -0.436833 2 6 0 1.242500 1.309595 -0.169346 3 6 0 1.057870 0.174737 -0.976159 4 6 0 -0.962987 -0.455992 0.983481 5 6 0 -0.539325 0.753469 1.558505 6 6 0 -1.196504 1.999701 1.400074 7 1 0 1.181665 3.461401 -0.019523 8 1 0 1.830854 1.197537 0.725510 9 1 0 0.357575 0.737712 2.154161 10 1 0 -2.136591 2.046663 0.870562 11 1 0 -1.057019 2.762685 2.151347 12 1 0 0.162025 2.764084 -1.358423 13 1 0 1.848161 -0.557577 -1.031274 14 1 0 0.519550 0.263623 -1.907238 15 1 0 -1.886337 -0.487279 0.425770 16 1 0 -0.776474 -1.376752 1.513855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417772 0.000000 3 C 2.501702 1.404613 0.000000 4 C 3.749557 3.051308 2.884765 0.000000 5 C 2.981286 2.543550 3.051308 1.404613 0.000000 6 C 2.704091 2.981286 3.749557 2.501702 1.417772 7 H 1.079820 2.157873 3.425294 4.577283 3.575594 8 H 2.139259 1.076794 2.130564 3.256725 2.551240 9 H 3.203655 2.551240 3.256725 2.130564 1.076794 10 H 3.168468 3.611500 4.137519 2.766475 2.167227 11 H 3.131695 3.575594 4.577283 3.425294 2.157873 12 H 1.079977 2.167227 2.766475 4.137519 3.611500 13 H 3.404381 2.143846 1.078834 3.460073 3.758442 14 H 2.758661 2.153366 1.079165 3.327464 3.656848 15 H 4.110611 3.656848 3.327464 1.079165 2.153366 16 H 4.660591 3.758442 3.460073 1.078834 2.143846 6 7 8 9 10 6 C 0.000000 7 H 3.131695 0.000000 8 H 3.203655 2.470142 0.000000 9 H 2.139259 3.580853 2.103101 0.000000 10 H 1.079977 3.715449 4.059886 3.095455 0.000000 11 H 1.079820 3.195714 3.580853 2.470142 1.821695 12 H 3.168468 1.821695 3.095455 4.059886 3.281266 13 H 4.660591 4.197624 2.483348 3.747882 5.126138 14 H 4.110611 3.771956 3.085949 4.092183 4.236802 15 H 2.758661 5.020259 4.092183 3.085949 2.584827 16 H 3.404381 5.439971 3.747882 2.483348 3.739454 11 12 13 14 15 11 H 0.000000 12 H 3.715449 0.000000 13 H 5.439971 3.739454 0.000000 14 H 5.020259 2.584827 1.790778 0.000000 15 H 3.771956 4.236802 4.009288 3.434395 0.000000 16 H 4.197624 5.126138 3.746657 4.009288 1.790778 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752806 1.018378 1.352045 2 6 0 -0.396790 0.192507 1.271775 3 6 0 -0.396790 -1.201707 1.442383 4 6 0 -0.396790 -1.201707 -1.442383 5 6 0 -0.396790 0.192507 -1.271775 6 6 0 0.752806 1.018378 -1.352045 7 1 0 0.629337 2.062574 1.597857 8 1 0 -1.336412 0.670101 1.051550 9 1 0 -1.336412 0.670101 -1.051550 10 1 0 1.701428 0.590376 -1.640633 11 1 0 0.629337 2.062574 -1.597857 12 1 0 1.701428 0.590376 1.640633 13 1 0 -1.266681 -1.672299 1.873329 14 1 0 0.516963 -1.705819 1.717198 15 1 0 0.516963 -1.705819 -1.717198 16 1 0 -1.266681 -1.672299 -1.873329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3090082 2.8665182 1.9599016 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5774676475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001366 Ang= 0.16 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.519435043 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001403984 -0.033160478 0.015842943 2 6 0.003118261 0.004417876 -0.051185128 3 6 0.012086624 0.040651158 0.012833465 4 6 -0.000014541 0.036874261 0.024568061 5 6 -0.050010778 -0.012164240 0.000334523 6 6 0.025262466 -0.025714002 -0.007292817 7 1 -0.009487472 -0.004779893 0.007112497 8 1 0.005613982 0.002596358 -0.007699908 9 1 -0.008019701 -0.001658853 0.005520783 10 1 0.006893795 -0.000745631 -0.001890049 11 1 0.008057765 0.000696154 -0.009901258 12 1 -0.001442740 -0.003347549 0.006193955 13 1 -0.011870604 -0.009419147 0.016238576 14 1 -0.005422182 0.001168968 0.006481989 15 1 0.005710677 0.004643647 -0.004313633 16 1 0.018120463 -0.000058629 -0.012843999 ------------------------------------------------------------------- Cartesian Forces: Max 0.051185128 RMS 0.016886630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046067641 RMS 0.011020420 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05637 0.00624 0.01786 0.01923 0.01925 Eigenvalues --- 0.02340 0.03371 0.03456 0.04498 0.05179 Eigenvalues --- 0.05237 0.05697 0.05767 0.05979 0.07150 Eigenvalues --- 0.07358 0.07749 0.07907 0.08031 0.08322 Eigenvalues --- 0.08374 0.10496 0.10674 0.12177 0.15994 Eigenvalues --- 0.15998 0.17349 0.21964 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36369 0.38538 0.40013 Eigenvalues --- 0.41786 0.436331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.61812 -0.61801 -0.12812 0.12812 -0.12799 D3 D17 D35 D20 D36 1 0.12799 0.12706 -0.12706 0.12679 -0.12679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04790 0.04790 0.01249 -0.05637 2 R2 -0.61801 -0.61801 0.00000 0.00624 3 R3 0.00301 0.00301 0.00000 0.01786 4 R4 0.00250 0.00250 0.00481 0.01923 5 R5 -0.04812 -0.04812 0.00000 0.01925 6 R6 0.00001 0.00001 -0.00307 0.02340 7 R7 0.61812 0.61812 0.00000 0.03371 8 R8 -0.00299 -0.00299 -0.01457 0.03456 9 R9 -0.00249 -0.00249 0.00000 0.04498 10 R10 -0.04812 -0.04812 0.00866 0.05179 11 R11 -0.00249 -0.00249 0.00000 0.05237 12 R12 -0.00299 -0.00299 0.00000 0.05697 13 R13 0.04790 0.04790 -0.01075 0.05767 14 R14 0.00001 0.00001 0.00286 0.05979 15 R15 0.00250 0.00250 0.00000 0.07150 16 R16 0.00301 0.00301 0.00203 0.07358 17 A1 0.11812 0.11812 0.00000 0.07749 18 A2 -0.01993 -0.01993 -0.00277 0.07907 19 A3 -0.02655 -0.02655 0.00848 0.08031 20 A4 0.00320 0.00320 0.00000 0.08322 21 A5 0.00902 0.00902 0.00704 0.08374 22 A6 -0.01788 -0.01788 0.00000 0.10496 23 A7 -0.00056 -0.00056 -0.01314 0.10674 24 A8 -0.00915 -0.00915 0.00000 0.12177 25 A9 0.00970 0.00970 0.00004 0.15994 26 A10 -0.11791 -0.11791 0.00000 0.15998 27 A11 0.03253 0.03253 0.00000 0.17349 28 A12 0.02511 0.02511 0.00630 0.21964 29 A13 -0.00416 -0.00416 -0.00191 0.36028 30 A14 -0.00932 -0.00932 -0.00377 0.36030 31 A15 0.02081 0.02081 0.00000 0.36030 32 A16 -0.11791 -0.11791 0.00000 0.36030 33 A17 -0.00932 -0.00932 -0.00152 0.36057 34 A18 -0.00416 -0.00416 -0.00411 0.36058 35 A19 0.02511 0.02511 0.00000 0.36058 36 A20 0.03253 0.03253 0.00000 0.36058 37 A21 0.02081 0.02081 -0.00251 0.36368 38 A22 -0.00056 -0.00056 0.00000 0.36369 39 A23 0.00970 0.00970 -0.00509 0.38538 40 A24 -0.00915 -0.00915 0.00000 0.40013 41 A25 0.11812 0.11812 0.00000 0.41786 42 A26 0.00902 0.00902 -0.04212 0.43633 43 A27 0.00320 0.00320 0.000001000.00000 44 A28 -0.02655 -0.02655 0.000001000.00000 45 A29 -0.01993 -0.01993 0.000001000.00000 46 A30 -0.01788 -0.01788 0.000001000.00000 47 D1 0.06031 0.06031 0.000001000.00000 48 D2 0.06045 0.06045 0.000001000.00000 49 D3 0.12799 0.12799 0.000001000.00000 50 D4 0.12812 0.12812 0.000001000.00000 51 D5 -0.01571 -0.01571 0.000001000.00000 52 D6 -0.01557 -0.01557 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00715 -0.00715 0.000001000.00000 55 D9 0.00755 0.00755 0.000001000.00000 56 D10 -0.00755 -0.00755 0.000001000.00000 57 D11 -0.01470 -0.01470 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00715 0.00715 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01470 0.01470 0.000001000.00000 62 D16 0.06132 0.06132 0.000001000.00000 63 D17 0.12706 0.12706 0.000001000.00000 64 D18 -0.01478 -0.01478 0.000001000.00000 65 D19 0.06105 0.06105 0.000001000.00000 66 D20 0.12679 0.12679 0.000001000.00000 67 D21 -0.01506 -0.01506 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00158 -0.00158 0.000001000.00000 70 D24 0.01538 0.01538 0.000001000.00000 71 D25 -0.01538 -0.01538 0.000001000.00000 72 D26 -0.01696 -0.01696 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00158 0.00158 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01696 0.01696 0.000001000.00000 77 D31 -0.06132 -0.06132 0.000001000.00000 78 D32 -0.06105 -0.06105 0.000001000.00000 79 D33 0.01478 0.01478 0.000001000.00000 80 D34 0.01506 0.01506 0.000001000.00000 81 D35 -0.12706 -0.12706 0.000001000.00000 82 D36 -0.12679 -0.12679 0.000001000.00000 83 D37 -0.06031 -0.06031 0.000001000.00000 84 D38 0.01571 0.01571 0.000001000.00000 85 D39 -0.12799 -0.12799 0.000001000.00000 86 D40 -0.06045 -0.06045 0.000001000.00000 87 D41 0.01557 0.01557 0.000001000.00000 88 D42 -0.12812 -0.12812 0.000001000.00000 RFO step: Lambda0=2.644295594D-03 Lambda=-1.50927626D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06061244 RMS(Int)= 0.00203394 Iteration 2 RMS(Cart)= 0.00255284 RMS(Int)= 0.00077101 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00077100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077100 ClnCor: largest displacement from symmetrization is 5.32D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67920 -0.03860 0.00000 -0.05055 -0.05054 2.62866 R2 5.10999 -0.00981 0.00000 0.08412 0.08385 5.19384 R3 2.04056 -0.00536 0.00000 -0.00783 -0.00783 2.03273 R4 2.04086 -0.00511 0.00000 -0.00739 -0.00739 2.03347 R5 2.65433 -0.04607 0.00000 -0.04322 -0.04323 2.61111 R6 2.03485 -0.00360 0.00000 -0.00472 -0.00472 2.03012 R7 5.45142 0.00125 0.00000 -0.19654 -0.19627 5.25515 R8 2.03870 -0.00313 0.00000 -0.00351 -0.00351 2.03519 R9 2.03933 -0.00279 0.00000 -0.00313 -0.00313 2.03620 R10 2.65433 -0.04607 0.00000 -0.04322 -0.04323 2.61111 R11 2.03933 -0.00279 0.00000 -0.00313 -0.00313 2.03620 R12 2.03870 -0.00313 0.00000 -0.00351 -0.00351 2.03519 R13 2.67920 -0.03860 0.00000 -0.05055 -0.05054 2.62866 R14 2.03485 -0.00360 0.00000 -0.00472 -0.00472 2.03012 R15 2.04086 -0.00511 0.00000 -0.00739 -0.00739 2.03347 R16 2.04056 -0.00536 0.00000 -0.00783 -0.00783 2.03273 A1 1.51415 0.00861 0.00000 0.02156 0.02170 1.53585 A2 2.07541 0.00041 0.00000 0.01195 0.01190 2.08732 A3 2.09036 -0.00170 0.00000 0.00184 0.00176 2.09212 A4 1.80045 -0.00420 0.00000 -0.03707 -0.03706 1.76339 A5 1.84130 -0.01019 0.00000 -0.04608 -0.04659 1.79471 A6 2.00737 0.00400 0.00000 0.01662 0.01481 2.02218 A7 2.17891 0.00534 0.00000 0.00353 0.00314 2.18206 A8 2.04966 -0.00278 0.00000 0.00005 -0.00032 2.04934 A9 2.05453 -0.00265 0.00000 -0.00419 -0.00459 2.04994 A10 1.44903 0.00535 0.00000 0.07425 0.07483 1.52386 A11 2.07315 0.00180 0.00000 0.00848 0.01000 2.08316 A12 2.08818 -0.00195 0.00000 -0.00882 -0.00789 2.08029 A13 1.98172 -0.00748 0.00000 -0.05729 -0.05878 1.92294 A14 1.82829 -0.01082 0.00000 -0.04524 -0.04576 1.78253 A15 1.95762 0.00737 0.00000 0.01729 0.01485 1.97246 A16 1.44903 0.00535 0.00000 0.07425 0.07483 1.52386 A17 1.82829 -0.01082 0.00000 -0.04524 -0.04576 1.78253 A18 1.98172 -0.00748 0.00000 -0.05729 -0.05878 1.92294 A19 2.08818 -0.00195 0.00000 -0.00882 -0.00789 2.08029 A20 2.07315 0.00180 0.00000 0.00848 0.01000 2.08316 A21 1.95762 0.00737 0.00000 0.01729 0.01485 1.97246 A22 2.17891 0.00534 0.00000 0.00353 0.00314 2.18206 A23 2.05453 -0.00265 0.00000 -0.00419 -0.00459 2.04994 A24 2.04966 -0.00278 0.00000 0.00005 -0.00032 2.04934 A25 1.51415 0.00861 0.00000 0.02156 0.02170 1.53585 A26 1.84130 -0.01019 0.00000 -0.04608 -0.04659 1.79471 A27 1.80045 -0.00420 0.00000 -0.03707 -0.03706 1.76339 A28 2.09036 -0.00170 0.00000 0.00184 0.00176 2.09212 A29 2.07541 0.00041 0.00000 0.01195 0.01190 2.08732 A30 2.00737 0.00400 0.00000 0.01662 0.01481 2.02218 D1 1.75962 -0.01177 0.00000 -0.10640 -0.10691 1.65272 D2 -1.36804 -0.00384 0.00000 -0.05335 -0.05377 -1.42182 D3 -2.72156 -0.01178 0.00000 -0.13604 -0.13635 -2.85791 D4 0.43396 -0.00385 0.00000 -0.08298 -0.08322 0.35074 D5 -0.09070 -0.00479 0.00000 -0.06577 -0.06577 -0.15647 D6 3.06482 0.00314 0.00000 -0.01272 -0.01264 3.05218 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09479 0.00026 0.00000 -0.00375 -0.00323 -2.09801 D9 2.07607 0.00218 0.00000 0.01499 0.01446 2.09053 D10 -2.07607 -0.00218 0.00000 -0.01499 -0.01446 -2.09053 D11 2.11233 -0.00192 0.00000 -0.01874 -0.01769 2.09464 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09479 -0.00026 0.00000 0.00375 0.00323 2.09801 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11233 0.00192 0.00000 0.01874 0.01769 -2.09464 D16 -1.72610 0.01331 0.00000 0.07966 0.07960 -1.64650 D17 2.58355 0.01878 0.00000 0.10396 0.10361 2.68716 D18 0.07220 0.00381 0.00000 0.06881 0.06853 0.14074 D19 1.40153 0.00536 0.00000 0.02650 0.02648 1.42801 D20 -0.57201 0.01083 0.00000 0.05080 0.05049 -0.52151 D21 -3.08335 -0.00413 0.00000 0.01565 0.01542 -3.06794 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07494 -0.00083 0.00000 0.00795 0.00718 2.08212 D24 -2.06669 -0.00355 0.00000 -0.03562 -0.03419 -2.10088 D25 2.06669 0.00355 0.00000 0.03562 0.03419 2.10088 D26 -2.14156 0.00272 0.00000 0.04357 0.04137 -2.10019 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07494 0.00083 0.00000 -0.00795 -0.00718 -2.08212 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14156 -0.00272 0.00000 -0.04357 -0.04137 2.10019 D31 1.72610 -0.01331 0.00000 -0.07966 -0.07960 1.64650 D32 -1.40153 -0.00536 0.00000 -0.02650 -0.02648 -1.42801 D33 -0.07220 -0.00381 0.00000 -0.06881 -0.06853 -0.14074 D34 3.08335 0.00413 0.00000 -0.01565 -0.01542 3.06794 D35 -2.58355 -0.01878 0.00000 -0.10396 -0.10361 -2.68716 D36 0.57201 -0.01083 0.00000 -0.05080 -0.05049 0.52151 D37 -1.75962 0.01177 0.00000 0.10640 0.10691 -1.65272 D38 0.09070 0.00479 0.00000 0.06577 0.06577 0.15647 D39 2.72156 0.01178 0.00000 0.13604 0.13635 2.85791 D40 1.36804 0.00384 0.00000 0.05335 0.05377 1.42182 D41 -3.06482 -0.00314 0.00000 0.01272 0.01264 -3.05218 D42 -0.43396 0.00385 0.00000 0.08298 0.08322 -0.35074 Item Value Threshold Converged? Maximum Force 0.046068 0.000450 NO RMS Force 0.011020 0.000300 NO Maximum Displacement 0.167470 0.001800 NO RMS Displacement 0.060734 0.001200 NO Predicted change in Energy=-2.242109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720709 2.577377 -0.450213 2 6 0 1.281247 1.328615 -0.202537 3 6 0 1.022778 0.184438 -0.932779 4 6 0 -0.925321 -0.423583 0.956308 5 6 0 -0.576024 0.748942 1.598473 6 6 0 -1.204663 1.976448 1.416835 7 1 0 1.164147 3.454769 -0.013608 8 1 0 1.918104 1.233992 0.657443 9 1 0 0.283242 0.723735 2.242782 10 1 0 -2.115798 2.032832 0.847125 11 1 0 -1.049682 2.763810 2.133160 12 1 0 0.144341 2.738244 -1.344549 13 1 0 1.762498 -0.597498 -0.968443 14 1 0 0.444283 0.258705 -1.838790 15 1 0 -1.821079 -0.448338 0.357950 16 1 0 -0.706033 -1.367952 1.425311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391025 0.000000 3 C 2.459729 1.381738 0.000000 4 C 3.700470 3.046649 2.780904 0.000000 5 C 3.036742 2.651248 3.046649 1.381738 0.000000 6 C 2.748461 3.036742 3.700470 2.459729 1.391025 7 H 1.075675 2.137741 3.399988 4.510901 3.598402 8 H 2.113135 1.074294 2.105227 3.304836 2.709517 9 H 3.298422 2.709517 3.304836 2.105227 1.074294 10 H 3.166289 3.624587 4.054044 2.731873 2.140981 11 H 3.137333 3.598402 4.510901 3.399988 2.137741 12 H 1.076065 2.140981 2.731873 4.054044 3.624587 13 H 3.381378 2.127939 1.076978 3.310481 3.724331 14 H 2.716762 2.126626 1.077509 3.186519 3.618858 15 H 4.033455 3.618858 3.186519 1.077509 2.126626 16 H 4.595519 3.724331 3.310481 1.076978 2.127939 6 7 8 9 10 6 C 0.000000 7 H 3.137333 0.000000 8 H 3.298422 2.439387 0.000000 9 H 2.113135 3.650457 2.333760 0.000000 10 H 1.076065 3.677064 4.116611 3.068710 0.000000 11 H 1.075675 3.160233 3.650457 2.439387 1.823408 12 H 3.166289 1.823408 3.068710 4.116611 3.226340 13 H 4.595519 4.206019 2.453992 3.774364 5.025545 14 H 4.033455 3.750242 3.058515 4.111133 4.112868 15 H 2.716762 4.927866 4.111133 3.058515 2.546047 16 H 3.381378 5.369049 3.774364 2.453992 3.726535 11 12 13 14 15 11 H 0.000000 12 H 3.677064 0.000000 13 H 5.369049 3.726535 0.000000 14 H 4.927866 2.546047 1.796740 0.000000 15 H 3.750242 4.112868 3.824080 3.233796 0.000000 16 H 4.206019 5.025545 3.523819 3.824080 1.796740 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742656 0.999460 1.374231 2 6 0 -0.393225 0.197984 1.325624 3 6 0 -0.393225 -1.182233 1.390452 4 6 0 -0.393225 -1.182233 -1.390452 5 6 0 -0.393225 0.197984 -1.325624 6 6 0 0.742656 0.999460 -1.374231 7 1 0 0.642779 2.050513 1.580117 8 1 0 -1.336840 0.686346 1.166880 9 1 0 -1.336840 0.686346 -1.166880 10 1 0 1.696735 0.562931 -1.613170 11 1 0 0.642779 2.050513 -1.580117 12 1 0 1.696735 0.562931 1.613170 13 1 0 -1.265389 -1.693341 1.761910 14 1 0 0.525484 -1.697714 1.616898 15 1 0 0.525484 -1.697714 -1.616898 16 1 0 -1.265389 -1.693341 -1.761910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026884 2.8664572 1.9789403 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0092117641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001513 Ang= 0.17 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.543104291 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002308543 -0.021848593 0.010990538 2 6 0.001401862 0.014214021 -0.023256056 3 6 0.001420540 0.011938399 0.001830683 4 6 -0.001888418 0.010905640 0.005039405 5 6 -0.026462044 0.005517412 0.003763795 6 6 0.017195811 -0.017202124 -0.003445765 7 1 -0.007438578 -0.002351347 0.005806061 8 1 0.005024215 0.001720370 -0.003372393 9 1 -0.003643593 -0.000984941 0.005032849 10 1 0.004290774 0.000938482 -0.002917029 11 1 0.006108389 0.001876800 -0.007330541 12 1 -0.002984273 -0.001332134 0.004137642 13 1 -0.009681227 -0.006615188 0.013239433 14 1 -0.004896139 -0.000358822 0.005019462 15 1 0.004796474 0.002666341 -0.004379542 16 1 0.014447663 0.000915685 -0.010158544 ------------------------------------------------------------------- Cartesian Forces: Max 0.026462044 RMS 0.009174779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023011343 RMS 0.006133582 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06746 -0.00779 0.00596 0.01808 0.01931 Eigenvalues --- 0.02136 0.03382 0.04704 0.04715 0.05052 Eigenvalues --- 0.05617 0.05658 0.05888 0.06097 0.07065 Eigenvalues --- 0.07267 0.07707 0.08000 0.08052 0.08105 Eigenvalues --- 0.08190 0.10200 0.10534 0.12391 0.15960 Eigenvalues --- 0.15964 0.17499 0.22086 0.36030 0.36030 Eigenvalues --- 0.36030 0.36035 0.36050 0.36058 0.36058 Eigenvalues --- 0.36059 0.36369 0.36393 0.39712 0.40027 Eigenvalues --- 0.41807 0.447271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D17 1 0.66995 -0.54482 -0.12715 -0.12715 -0.12262 D35 A25 A1 D20 D36 1 0.12262 -0.12135 -0.12135 -0.12048 0.12048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04759 -0.12715 -0.00177 -0.06746 2 R2 -0.61939 0.66995 -0.03344 -0.00779 3 R3 0.00297 0.00037 0.00000 0.00596 4 R4 0.00246 0.00009 0.00000 0.01808 5 R5 -0.04819 0.11490 0.00000 0.01931 6 R6 -0.00003 -0.00340 -0.00378 0.02136 7 R7 0.61873 -0.54482 0.00000 0.03382 8 R8 -0.00304 0.00218 0.00000 0.04704 9 R9 -0.00253 -0.00041 0.01859 0.04715 10 R10 -0.04819 0.11490 -0.00237 0.05052 11 R11 -0.00253 -0.00041 0.00242 0.05617 12 R12 -0.00304 0.00218 0.00000 0.05658 13 R13 0.04759 -0.12715 0.00000 0.05888 14 R14 -0.00003 -0.00340 0.00045 0.06097 15 R15 0.00246 0.00009 0.00000 0.07065 16 R16 0.00297 0.00037 0.00245 0.07267 17 A1 0.11938 -0.12135 0.00000 0.07707 18 A2 -0.01653 0.01980 0.00689 0.08000 19 A3 -0.02261 0.01995 0.00701 0.08052 20 A4 -0.00147 0.01848 0.00000 0.08105 21 A5 0.00881 0.00048 -0.00612 0.08190 22 A6 -0.01528 0.00469 0.00000 0.10200 23 A7 -0.00005 0.00570 -0.01157 0.10534 24 A8 -0.00917 0.00282 0.00000 0.12391 25 A9 0.00920 -0.00841 0.00000 0.15960 26 A10 -0.11862 0.11442 -0.00055 0.15964 27 A11 0.03036 -0.03343 0.00000 0.17499 28 A12 0.02415 -0.02798 0.00506 0.22086 29 A13 0.00042 -0.00616 -0.00140 0.36030 30 A14 -0.01060 0.01740 0.00000 0.36030 31 A15 0.01909 -0.01117 0.00000 0.36030 32 A16 -0.11862 0.11442 -0.00337 0.36035 33 A17 -0.01060 0.01740 -0.00390 0.36050 34 A18 0.00042 -0.00616 0.00000 0.36058 35 A19 0.02415 -0.02798 0.00000 0.36058 36 A20 0.03036 -0.03343 -0.00173 0.36059 37 A21 0.01909 -0.01117 0.00000 0.36369 38 A22 -0.00005 0.00570 -0.00015 0.36393 39 A23 0.00920 -0.00841 0.01001 0.39712 40 A24 -0.00917 0.00282 0.00000 0.40027 41 A25 0.11938 -0.12135 0.00000 0.41807 42 A26 0.00881 0.00048 -0.03723 0.44727 43 A27 -0.00147 0.01848 0.000001000.00000 44 A28 -0.02261 0.01995 0.000001000.00000 45 A29 -0.01653 0.01980 0.000001000.00000 46 A30 -0.01528 0.00469 0.000001000.00000 47 D1 0.06097 -0.05391 0.000001000.00000 48 D2 0.06099 -0.05566 0.000001000.00000 49 D3 0.12630 -0.10049 0.000001000.00000 50 D4 0.12631 -0.10224 0.000001000.00000 51 D5 -0.01643 0.01416 0.000001000.00000 52 D6 -0.01641 0.01241 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00656 0.00892 0.000001000.00000 55 D9 0.00745 -0.00329 0.000001000.00000 56 D10 -0.00745 0.00329 0.000001000.00000 57 D11 -0.01400 0.01221 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00656 -0.00892 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01400 -0.01221 0.000001000.00000 62 D16 0.06248 -0.06843 0.000001000.00000 63 D17 0.12632 -0.12262 0.000001000.00000 64 D18 -0.01451 0.01372 0.000001000.00000 65 D19 0.06182 -0.06629 0.000001000.00000 66 D20 0.12566 -0.12048 0.000001000.00000 67 D21 -0.01517 0.01586 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00207 -0.00233 0.000001000.00000 70 D24 0.01447 -0.00857 0.000001000.00000 71 D25 -0.01447 0.00857 0.000001000.00000 72 D26 -0.01654 0.00624 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00207 0.00233 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01654 -0.00624 0.000001000.00000 77 D31 -0.06248 0.06843 0.000001000.00000 78 D32 -0.06182 0.06629 0.000001000.00000 79 D33 0.01451 -0.01372 0.000001000.00000 80 D34 0.01517 -0.01586 0.000001000.00000 81 D35 -0.12632 0.12262 0.000001000.00000 82 D36 -0.12566 0.12048 0.000001000.00000 83 D37 -0.06097 0.05391 0.000001000.00000 84 D38 0.01643 -0.01416 0.000001000.00000 85 D39 -0.12630 0.10049 0.000001000.00000 86 D40 -0.06099 0.05566 0.000001000.00000 87 D41 0.01641 -0.01241 0.000001000.00000 88 D42 -0.12631 0.10224 0.000001000.00000 RFO step: Lambda0=4.619804318D-05 Lambda=-4.21030760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05803452 RMS(Int)= 0.00196064 Iteration 2 RMS(Cart)= 0.00259682 RMS(Int)= 0.00063391 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00063390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063390 ClnCor: largest displacement from symmetrization is 4.93D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62866 -0.02301 0.00000 -0.01624 -0.01624 2.61241 R2 5.19384 -0.01051 0.00000 -0.14422 -0.14412 5.04971 R3 2.03273 -0.00263 0.00000 -0.00306 -0.00306 2.02967 R4 2.03347 -0.00204 0.00000 -0.00149 -0.00149 2.03198 R5 2.61111 -0.01177 0.00000 0.00107 0.00108 2.61218 R6 2.03012 0.00013 0.00000 0.00416 0.00416 2.03428 R7 5.25515 -0.01069 0.00000 -0.21507 -0.21516 5.03999 R8 2.03519 -0.00229 0.00000 -0.00341 -0.00341 2.03179 R9 2.03620 -0.00162 0.00000 -0.00156 -0.00156 2.03464 R10 2.61111 -0.01177 0.00000 0.00107 0.00108 2.61218 R11 2.03620 -0.00162 0.00000 -0.00156 -0.00156 2.03464 R12 2.03519 -0.00229 0.00000 -0.00341 -0.00341 2.03179 R13 2.62866 -0.02301 0.00000 -0.01624 -0.01624 2.61241 R14 2.03012 0.00013 0.00000 0.00416 0.00416 2.03428 R15 2.03347 -0.00204 0.00000 -0.00149 -0.00149 2.03198 R16 2.03273 -0.00263 0.00000 -0.00306 -0.00306 2.02967 A1 1.53585 0.00435 0.00000 0.02151 0.02190 1.55774 A2 2.08732 0.00089 0.00000 0.01002 0.00997 2.09729 A3 2.09212 -0.00018 0.00000 0.00594 0.00591 2.09803 A4 1.76339 -0.00299 0.00000 -0.03044 -0.03073 1.73266 A5 1.79471 -0.00772 0.00000 -0.04214 -0.04244 1.75227 A6 2.02218 0.00196 0.00000 0.00602 0.00462 2.02680 A7 2.18206 0.00162 0.00000 -0.00662 -0.00677 2.17529 A8 2.04934 -0.00143 0.00000 0.00068 0.00053 2.04987 A9 2.04994 -0.00049 0.00000 0.00414 0.00398 2.05392 A10 1.52386 0.00451 0.00000 0.03548 0.03574 1.55960 A11 2.08316 0.00153 0.00000 0.01384 0.01419 2.09734 A12 2.08029 -0.00035 0.00000 0.00847 0.00862 2.08891 A13 1.92294 -0.00749 0.00000 -0.06053 -0.06101 1.86192 A14 1.78253 -0.00829 0.00000 -0.04424 -0.04479 1.73774 A15 1.97246 0.00492 0.00000 0.01690 0.01404 1.98651 A16 1.52386 0.00451 0.00000 0.03548 0.03574 1.55960 A17 1.78253 -0.00829 0.00000 -0.04424 -0.04479 1.73774 A18 1.92294 -0.00749 0.00000 -0.06053 -0.06101 1.86192 A19 2.08029 -0.00035 0.00000 0.00847 0.00862 2.08891 A20 2.08316 0.00153 0.00000 0.01384 0.01419 2.09734 A21 1.97246 0.00492 0.00000 0.01690 0.01404 1.98651 A22 2.18206 0.00162 0.00000 -0.00662 -0.00677 2.17529 A23 2.04994 -0.00049 0.00000 0.00414 0.00398 2.05392 A24 2.04934 -0.00143 0.00000 0.00068 0.00053 2.04987 A25 1.53585 0.00435 0.00000 0.02151 0.02190 1.55774 A26 1.79471 -0.00772 0.00000 -0.04214 -0.04244 1.75227 A27 1.76339 -0.00299 0.00000 -0.03044 -0.03073 1.73266 A28 2.09212 -0.00018 0.00000 0.00594 0.00591 2.09803 A29 2.08732 0.00089 0.00000 0.01002 0.00997 2.09729 A30 2.02218 0.00196 0.00000 0.00602 0.00462 2.02680 D1 1.65272 -0.00844 0.00000 -0.05925 -0.05930 1.59342 D2 -1.42182 -0.00309 0.00000 -0.02657 -0.02665 -1.44847 D3 -2.85791 -0.00932 0.00000 -0.08122 -0.08126 -2.93917 D4 0.35074 -0.00397 0.00000 -0.04855 -0.04862 0.30212 D5 -0.15647 -0.00201 0.00000 -0.02360 -0.02355 -0.18002 D6 3.05218 0.00334 0.00000 0.00908 0.00910 3.06128 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09801 -0.00016 0.00000 -0.00746 -0.00703 -2.10504 D9 2.09053 0.00158 0.00000 0.01247 0.01205 2.10258 D10 -2.09053 -0.00158 0.00000 -0.01247 -0.01205 -2.10258 D11 2.09464 -0.00175 0.00000 -0.01993 -0.01908 2.07557 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09801 0.00016 0.00000 0.00746 0.00703 2.10504 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09464 0.00175 0.00000 0.01993 0.01908 -2.07557 D16 -1.64650 0.00835 0.00000 0.05208 0.05210 -1.59440 D17 2.68716 0.01413 0.00000 0.09909 0.09927 2.78643 D18 0.14074 0.00134 0.00000 0.02186 0.02163 0.16237 D19 1.42801 0.00296 0.00000 0.01927 0.01927 1.44728 D20 -0.52151 0.00874 0.00000 0.06629 0.06644 -0.45507 D21 -3.06794 -0.00405 0.00000 -0.01094 -0.01120 -3.07914 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08212 0.00008 0.00000 0.01354 0.01270 2.09482 D24 -2.10088 -0.00224 0.00000 -0.01931 -0.01830 -2.11918 D25 2.10088 0.00224 0.00000 0.01931 0.01830 2.11918 D26 -2.10019 0.00233 0.00000 0.03285 0.03100 -2.06919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08212 -0.00008 0.00000 -0.01354 -0.01270 -2.09482 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10019 -0.00233 0.00000 -0.03285 -0.03100 2.06919 D31 1.64650 -0.00835 0.00000 -0.05208 -0.05210 1.59440 D32 -1.42801 -0.00296 0.00000 -0.01927 -0.01927 -1.44728 D33 -0.14074 -0.00134 0.00000 -0.02186 -0.02163 -0.16237 D34 3.06794 0.00405 0.00000 0.01094 0.01120 3.07914 D35 -2.68716 -0.01413 0.00000 -0.09909 -0.09927 -2.78643 D36 0.52151 -0.00874 0.00000 -0.06629 -0.06644 0.45507 D37 -1.65272 0.00844 0.00000 0.05925 0.05930 -1.59342 D38 0.15647 0.00201 0.00000 0.02360 0.02355 0.18002 D39 2.85791 0.00932 0.00000 0.08122 0.08126 2.93917 D40 1.42182 0.00309 0.00000 0.02657 0.02665 1.44847 D41 -3.05218 -0.00334 0.00000 -0.00908 -0.00910 -3.06128 D42 -0.35074 0.00397 0.00000 0.04855 0.04862 -0.30212 Item Value Threshold Converged? Maximum Force 0.023011 0.000450 NO RMS Force 0.006134 0.000300 NO Maximum Displacement 0.174502 0.001800 NO RMS Displacement 0.059725 0.001200 NO Predicted change in Energy=-1.652949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698174 2.564377 -0.421499 2 6 0 1.280561 1.331974 -0.191015 3 6 0 0.982504 0.178693 -0.892356 4 6 0 -0.885835 -0.404434 0.919388 5 6 0 -0.566099 0.755613 1.599706 6 6 0 -1.173770 1.980124 1.393740 7 1 0 1.108079 3.448099 0.030839 8 1 0 1.946978 1.247587 0.650180 9 1 0 0.272699 0.725028 2.273742 10 1 0 -2.059629 2.049449 0.788205 11 1 0 -1.006376 2.788157 2.081243 12 1 0 0.084214 2.718564 -1.290696 13 1 0 1.674375 -0.644281 -0.898058 14 1 0 0.366111 0.234654 -1.773367 15 1 0 -1.752893 -0.426709 0.281448 16 1 0 -0.626345 -1.362359 1.332969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382430 0.000000 3 C 2.448272 1.382307 0.000000 4 C 3.622279 2.990214 2.667048 0.000000 5 C 2.992538 2.636101 2.990214 1.382307 0.000000 6 C 2.672194 2.992538 3.622279 2.448272 1.382430 7 H 1.074056 2.134703 3.399570 4.428005 3.537471 8 H 2.107591 1.076495 2.110014 3.290361 2.731153 9 H 3.290677 2.731153 3.290361 2.110014 1.076495 10 H 3.055162 3.553943 3.946972 2.723333 2.136159 11 H 3.036327 3.537471 4.428005 3.399570 2.134703 12 H 1.075279 2.136159 2.723333 3.946972 3.553943 13 H 3.387560 2.135552 1.075176 3.148858 3.635691 14 H 2.713931 2.131706 1.076686 3.037553 3.538083 15 H 3.930453 3.538083 3.037553 1.076686 2.131706 16 H 4.500196 3.635691 3.148858 1.075176 2.135552 6 7 8 9 10 6 C 0.000000 7 H 3.036327 0.000000 8 H 3.290677 2.435075 0.000000 9 H 2.107591 3.625409 2.390027 0.000000 10 H 1.075279 3.544601 4.088390 3.066050 0.000000 11 H 1.074056 3.018377 3.625409 2.435075 1.824000 12 H 3.055162 1.824000 3.066050 4.088390 3.060328 13 H 4.500196 4.234515 2.459780 3.728272 4.903310 14 H 3.930453 3.759243 3.065739 4.077779 3.967285 15 H 2.713931 4.823081 4.077779 3.065739 2.546026 16 H 3.387560 5.276768 3.728272 2.459780 3.740522 11 12 13 14 15 11 H 0.000000 12 H 3.544601 0.000000 13 H 5.276768 3.740522 0.000000 14 H 4.823081 2.546026 1.802844 0.000000 15 H 3.759243 3.967285 3.631079 3.024871 0.000000 16 H 4.234515 4.903310 3.284270 3.631079 1.802844 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742585 0.991383 1.336097 2 6 0 -0.394549 0.205435 1.318050 3 6 0 -0.394549 -1.176786 1.333524 4 6 0 -0.394549 -1.176786 -1.333524 5 6 0 -0.394549 0.205435 -1.318050 6 6 0 0.742585 0.991383 -1.336097 7 1 0 0.665284 2.048578 1.509188 8 1 0 -1.340574 0.704175 1.195014 9 1 0 -1.340574 0.704175 -1.195014 10 1 0 1.703139 0.548781 -1.530164 11 1 0 0.665284 2.048578 -1.509188 12 1 0 1.703139 0.548781 1.530164 13 1 0 -1.273464 -1.713695 1.642135 14 1 0 0.524700 -1.708034 1.512435 15 1 0 0.524700 -1.708034 -1.512435 16 1 0 -1.273464 -1.713695 -1.642135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103493 3.0167049 2.0546705 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1341315875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.16D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002197 Ang= 0.25 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.558510997 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000183412 -0.017487538 0.010718838 2 6 0.004412565 0.012439170 -0.022332220 3 6 -0.004320034 0.005979020 0.007046922 4 6 0.004795308 0.008824011 -0.001792297 5 6 -0.024983330 0.003264411 0.006173213 6 6 0.015561940 -0.012687742 -0.004193842 7 1 -0.005238025 -0.001765163 0.004475384 8 1 0.003321677 0.000990052 -0.004286545 9 1 -0.004321452 -0.001395446 0.003125058 10 1 0.003369131 0.000608234 -0.002199733 11 1 0.004703120 0.001337570 -0.005164623 12 1 -0.002217497 -0.001135410 0.003217665 13 1 -0.006989655 -0.003957749 0.010595337 14 1 -0.003005286 0.000614004 0.003997830 15 1 0.003561161 0.002663459 -0.002369706 16 1 0.011166964 0.001709116 -0.007011281 ------------------------------------------------------------------- Cartesian Forces: Max 0.024983330 RMS 0.007898957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018081343 RMS 0.005185666 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06755 0.00599 0.00705 0.01810 0.01941 Eigenvalues --- 0.02158 0.03413 0.04735 0.04739 0.05374 Eigenvalues --- 0.05669 0.05689 0.06054 0.06234 0.07178 Eigenvalues --- 0.07340 0.07751 0.07981 0.08021 0.08052 Eigenvalues --- 0.08219 0.09967 0.10783 0.12633 0.15913 Eigenvalues --- 0.15938 0.17636 0.22107 0.36030 0.36030 Eigenvalues --- 0.36031 0.36034 0.36052 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36439 0.39779 0.39892 Eigenvalues --- 0.41731 0.449051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 A16 1 0.63502 -0.58811 -0.12666 -0.12666 0.11912 A10 A25 A1 R10 R5 1 0.11912 -0.11613 -0.11613 0.11563 0.11563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04713 -0.12666 0.00375 -0.06755 2 R2 -0.62158 0.63502 0.00000 0.00599 3 R3 0.00290 0.00019 -0.03148 0.00705 4 R4 0.00241 0.00009 0.00000 0.01810 5 R5 -0.04837 0.11563 0.00000 0.01941 6 R6 -0.00001 -0.00273 -0.00005 0.02158 7 R7 0.61639 -0.58811 0.00000 0.03413 8 R8 -0.00310 0.00185 0.01382 0.04735 9 R9 -0.00257 -0.00050 0.00000 0.04739 10 R10 -0.04837 0.11563 0.01057 0.05374 11 R11 -0.00257 -0.00050 0.00000 0.05669 12 R12 -0.00310 0.00185 -0.00425 0.05689 13 R13 0.04713 -0.12666 0.00000 0.06054 14 R14 -0.00001 -0.00273 0.00058 0.06234 15 R15 0.00241 0.00009 0.00000 0.07178 16 R16 0.00290 0.00019 0.00133 0.07340 17 A1 0.11961 -0.11613 0.00000 0.07751 18 A2 -0.01373 0.01908 -0.00003 0.07981 19 A3 -0.01912 0.01848 0.00000 0.08021 20 A4 -0.00374 0.01337 -0.00716 0.08052 21 A5 0.00785 -0.00611 0.00262 0.08219 22 A6 -0.01364 0.00374 0.00000 0.09967 23 A7 -0.00002 0.00500 -0.00797 0.10783 24 A8 -0.00910 0.00276 0.00000 0.12633 25 A9 0.00905 -0.00801 0.00000 0.15913 26 A10 -0.11780 0.11912 0.00008 0.15938 27 A11 0.02599 -0.02740 0.00000 0.17636 28 A12 0.02086 -0.02281 0.00400 0.22107 29 A13 0.00168 -0.01702 0.00000 0.36030 30 A14 -0.01086 0.01047 0.00000 0.36030 31 A15 0.01700 -0.00700 -0.00129 0.36031 32 A16 -0.11780 0.11912 -0.00264 0.36034 33 A17 -0.01086 0.01047 -0.00202 0.36052 34 A18 0.00168 -0.01702 0.00000 0.36058 35 A19 0.02086 -0.02281 0.00000 0.36058 36 A20 0.02599 -0.02740 -0.00126 0.36061 37 A21 0.01700 -0.00700 0.00000 0.36369 38 A22 -0.00002 0.00500 -0.00138 0.36439 39 A23 0.00905 -0.00801 0.00661 0.39779 40 A24 -0.00910 0.00276 0.00000 0.39892 41 A25 0.11961 -0.11613 0.00000 0.41731 42 A26 0.00785 -0.00611 -0.02900 0.44905 43 A27 -0.00374 0.01337 0.000001000.00000 44 A28 -0.01912 0.01848 0.000001000.00000 45 A29 -0.01373 0.01908 0.000001000.00000 46 A30 -0.01364 0.00374 0.000001000.00000 47 D1 0.06053 -0.06440 0.000001000.00000 48 D2 0.06099 -0.06079 0.000001000.00000 49 D3 0.12530 -0.11545 0.000001000.00000 50 D4 0.12576 -0.11184 0.000001000.00000 51 D5 -0.01733 0.00945 0.000001000.00000 52 D6 -0.01687 0.01306 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00579 0.00557 0.000001000.00000 55 D9 0.00749 -0.00063 0.000001000.00000 56 D10 -0.00749 0.00063 0.000001000.00000 57 D11 -0.01327 0.00620 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00579 -0.00557 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01327 -0.00620 0.000001000.00000 62 D16 0.06398 -0.05898 0.000001000.00000 63 D17 0.12909 -0.10666 0.000001000.00000 64 D18 -0.01464 0.01977 0.000001000.00000 65 D19 0.06257 -0.06203 0.000001000.00000 66 D20 0.12768 -0.10971 0.000001000.00000 67 D21 -0.01605 0.01672 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00185 0.00008 0.000001000.00000 70 D24 0.01278 -0.00915 0.000001000.00000 71 D25 -0.01278 0.00915 0.000001000.00000 72 D26 -0.01464 0.00923 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00185 -0.00008 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01464 -0.00923 0.000001000.00000 77 D31 -0.06398 0.05898 0.000001000.00000 78 D32 -0.06257 0.06203 0.000001000.00000 79 D33 0.01464 -0.01977 0.000001000.00000 80 D34 0.01605 -0.01672 0.000001000.00000 81 D35 -0.12909 0.10666 0.000001000.00000 82 D36 -0.12768 0.10971 0.000001000.00000 83 D37 -0.06053 0.06440 0.000001000.00000 84 D38 0.01733 -0.00945 0.000001000.00000 85 D39 -0.12530 0.11545 0.000001000.00000 86 D40 -0.06099 0.06079 0.000001000.00000 87 D41 0.01687 -0.01306 0.000001000.00000 88 D42 -0.12576 0.11184 0.000001000.00000 RFO step: Lambda0=2.071857433D-04 Lambda=-3.21381493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.05982084 RMS(Int)= 0.00135746 Iteration 2 RMS(Cart)= 0.00170100 RMS(Int)= 0.00056933 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00056933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056933 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.01808 0.00000 -0.01277 -0.01277 2.59964 R2 5.04971 -0.00768 0.00000 -0.18219 -0.18212 4.86760 R3 2.02967 -0.00157 0.00000 -0.00212 -0.00212 2.02756 R4 2.03198 -0.00150 0.00000 -0.00175 -0.00175 2.03023 R5 2.61218 -0.00996 0.00000 -0.01318 -0.01318 2.59900 R6 2.03428 -0.00137 0.00000 -0.00081 -0.00081 2.03347 R7 5.03999 -0.01209 0.00000 -0.17289 -0.17296 4.86703 R8 2.03179 -0.00152 0.00000 -0.00336 -0.00336 2.02842 R9 2.03464 -0.00152 0.00000 -0.00298 -0.00298 2.03167 R10 2.61218 -0.00996 0.00000 -0.01318 -0.01318 2.59900 R11 2.03464 -0.00152 0.00000 -0.00298 -0.00298 2.03167 R12 2.03179 -0.00152 0.00000 -0.00336 -0.00336 2.02842 R13 2.61241 -0.01808 0.00000 -0.01277 -0.01277 2.59964 R14 2.03428 -0.00137 0.00000 -0.00081 -0.00081 2.03347 R15 2.03198 -0.00150 0.00000 -0.00175 -0.00175 2.03023 R16 2.02967 -0.00157 0.00000 -0.00212 -0.00212 2.02756 A1 1.55774 0.00408 0.00000 0.04336 0.04362 1.60136 A2 2.09729 0.00049 0.00000 0.00425 0.00429 2.10158 A3 2.09803 -0.00017 0.00000 0.00069 0.00129 2.09932 A4 1.73266 -0.00139 0.00000 -0.01709 -0.01746 1.71520 A5 1.75227 -0.00734 0.00000 -0.05438 -0.05461 1.69766 A6 2.02680 0.00135 0.00000 0.00514 0.00410 2.03090 A7 2.17529 0.00155 0.00000 -0.00509 -0.00549 2.16980 A8 2.04987 -0.00082 0.00000 0.00200 0.00158 2.05145 A9 2.05392 -0.00117 0.00000 -0.00140 -0.00181 2.05212 A10 1.55960 0.00497 0.00000 0.04159 0.04188 1.60148 A11 2.09734 0.00050 0.00000 0.00585 0.00623 2.10357 A12 2.08891 -0.00064 0.00000 0.00154 0.00193 2.09083 A13 1.86192 -0.00529 0.00000 -0.04988 -0.05027 1.81166 A14 1.73774 -0.00746 0.00000 -0.05254 -0.05294 1.68479 A15 1.98651 0.00373 0.00000 0.02128 0.01892 2.00542 A16 1.55960 0.00497 0.00000 0.04159 0.04188 1.60148 A17 1.73774 -0.00746 0.00000 -0.05254 -0.05294 1.68479 A18 1.86192 -0.00529 0.00000 -0.04988 -0.05027 1.81166 A19 2.08891 -0.00064 0.00000 0.00154 0.00193 2.09083 A20 2.09734 0.00050 0.00000 0.00585 0.00623 2.10357 A21 1.98651 0.00373 0.00000 0.02128 0.01892 2.00542 A22 2.17529 0.00155 0.00000 -0.00509 -0.00549 2.16980 A23 2.05392 -0.00117 0.00000 -0.00140 -0.00181 2.05212 A24 2.04987 -0.00082 0.00000 0.00200 0.00158 2.05145 A25 1.55774 0.00408 0.00000 0.04336 0.04362 1.60136 A26 1.75227 -0.00734 0.00000 -0.05438 -0.05461 1.69766 A27 1.73266 -0.00139 0.00000 -0.01709 -0.01746 1.71520 A28 2.09803 -0.00017 0.00000 0.00069 0.00129 2.09932 A29 2.09729 0.00049 0.00000 0.00425 0.00429 2.10158 A30 2.02680 0.00135 0.00000 0.00514 0.00410 2.03090 D1 1.59342 -0.00882 0.00000 -0.08068 -0.08070 1.51272 D2 -1.44847 -0.00346 0.00000 -0.02623 -0.02624 -1.47471 D3 -2.93917 -0.00800 0.00000 -0.07460 -0.07454 -3.01371 D4 0.30212 -0.00263 0.00000 -0.02016 -0.02009 0.28204 D5 -0.18002 -0.00269 0.00000 -0.04321 -0.04324 -0.22326 D6 3.06128 0.00267 0.00000 0.01123 0.01121 3.07249 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10504 0.00002 0.00000 -0.00454 -0.00383 -2.10887 D9 2.10258 0.00112 0.00000 0.01082 0.01065 2.11323 D10 -2.10258 -0.00112 0.00000 -0.01082 -0.01065 -2.11323 D11 2.07557 -0.00110 0.00000 -0.01536 -0.01447 2.06109 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10504 -0.00002 0.00000 0.00454 0.00383 2.10887 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07557 0.00110 0.00000 0.01536 0.01447 -2.06109 D16 -1.59440 0.00836 0.00000 0.08160 0.08161 -1.51279 D17 2.78643 0.01143 0.00000 0.11354 0.11356 2.89999 D18 0.16237 0.00255 0.00000 0.04509 0.04491 0.20728 D19 1.44728 0.00300 0.00000 0.02722 0.02732 1.47460 D20 -0.45507 0.00608 0.00000 0.05917 0.05926 -0.39581 D21 -3.07914 -0.00280 0.00000 -0.00929 -0.00938 -3.08852 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09482 -0.00035 0.00000 0.00496 0.00410 2.09892 D24 -2.11918 -0.00134 0.00000 -0.01203 -0.01118 -2.13035 D25 2.11918 0.00134 0.00000 0.01203 0.01118 2.13035 D26 -2.06919 0.00099 0.00000 0.01699 0.01527 -2.05392 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09482 0.00035 0.00000 -0.00496 -0.00410 -2.09892 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06919 -0.00099 0.00000 -0.01699 -0.01527 2.05392 D31 1.59440 -0.00836 0.00000 -0.08160 -0.08161 1.51279 D32 -1.44728 -0.00300 0.00000 -0.02722 -0.02732 -1.47460 D33 -0.16237 -0.00255 0.00000 -0.04509 -0.04491 -0.20728 D34 3.07914 0.00280 0.00000 0.00929 0.00938 3.08852 D35 -2.78643 -0.01143 0.00000 -0.11354 -0.11356 -2.89999 D36 0.45507 -0.00608 0.00000 -0.05917 -0.05926 0.39581 D37 -1.59342 0.00882 0.00000 0.08068 0.08070 -1.51272 D38 0.18002 0.00269 0.00000 0.04321 0.04324 0.22326 D39 2.93917 0.00800 0.00000 0.07460 0.07454 3.01371 D40 1.44847 0.00346 0.00000 0.02623 0.02624 1.47471 D41 -3.06128 -0.00267 0.00000 -0.01123 -0.01121 -3.07249 D42 -0.30212 0.00263 0.00000 0.02016 0.02009 -0.28204 Item Value Threshold Converged? Maximum Force 0.018081 0.000450 NO RMS Force 0.005186 0.000300 NO Maximum Displacement 0.145366 0.001800 NO RMS Displacement 0.059992 0.001200 NO Predicted change in Energy=-1.465960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667903 2.547439 -0.387234 2 6 0 1.290548 1.335568 -0.197086 3 6 0 0.951600 0.177598 -0.857210 4 6 0 -0.852622 -0.385518 0.892359 5 6 0 -0.572793 0.754000 1.609811 6 6 0 -1.136530 1.984257 1.362539 7 1 0 1.056548 3.435745 0.072181 8 1 0 1.992744 1.258940 0.614684 9 1 0 0.236286 0.710732 2.317935 10 1 0 -1.987587 2.069390 0.712397 11 1 0 -0.964199 2.805049 2.031715 12 1 0 0.007290 2.692011 -1.222050 13 1 0 1.604704 -0.673947 -0.834708 14 1 0 0.291339 0.219447 -1.704658 15 1 0 -1.684227 -0.397147 0.211064 16 1 0 -0.558255 -1.349029 1.262731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375672 0.000000 3 C 2.432593 1.375334 0.000000 4 C 3.542822 2.956722 2.575521 0.000000 5 C 2.957015 2.659913 2.956722 1.375334 0.000000 6 C 2.575822 2.957015 3.542822 2.432593 1.375672 7 H 1.072937 2.130259 3.389735 4.349675 3.494397 8 H 2.102206 1.076068 2.102321 3.298098 2.797717 9 H 3.298140 2.797717 3.298098 2.102321 1.076068 10 H 2.913648 3.480204 3.831626 2.710554 2.130080 11 H 2.929408 3.494397 4.349675 3.389735 2.130259 12 H 1.074351 2.130080 2.710554 3.831626 3.480204 13 H 3.384547 2.131527 1.073396 3.017350 3.571582 14 H 2.701287 2.125304 1.075111 2.901572 3.466723 15 H 3.815896 3.466723 2.901572 1.075111 2.125304 16 H 4.405486 3.571582 3.017350 1.073396 2.131527 6 7 8 9 10 6 C 0.000000 7 H 2.929408 0.000000 8 H 3.298140 2.430895 0.000000 9 H 2.102206 3.625181 2.507338 0.000000 10 H 1.074351 3.397581 4.063177 3.060934 0.000000 11 H 1.072937 2.884609 3.625181 2.430895 1.824587 12 H 2.913648 1.824587 3.060934 4.063177 2.847679 13 H 4.405486 4.244112 2.446909 3.705275 4.777445 14 H 3.815896 3.753302 3.058541 4.052856 3.802360 15 H 2.701287 4.714042 4.052856 3.058541 2.535186 16 H 3.384547 5.188358 3.705275 2.446909 3.745857 11 12 13 14 15 11 H 0.000000 12 H 3.397581 0.000000 13 H 5.188358 3.745857 0.000000 14 H 4.714042 2.535186 1.811048 0.000000 15 H 3.753302 3.802360 3.462271 2.820112 0.000000 16 H 4.244112 4.777445 3.087616 3.462271 1.811048 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739920 0.984076 1.287911 2 6 0 -0.394337 0.206793 1.329956 3 6 0 -0.394337 -1.167893 1.287760 4 6 0 -0.394337 -1.167893 -1.287760 5 6 0 -0.394337 0.206793 -1.329956 6 6 0 0.739920 0.984076 -1.287911 7 1 0 0.678002 2.044039 1.442304 8 1 0 -1.343736 0.707535 1.253669 9 1 0 -1.343736 0.707535 -1.253669 10 1 0 1.707753 0.537922 -1.423839 11 1 0 0.678002 2.044039 -1.442304 12 1 0 1.707753 0.537922 1.423839 13 1 0 -1.277769 -1.721216 1.543808 14 1 0 0.528270 -1.706136 1.410056 15 1 0 0.528270 -1.706136 -1.410056 16 1 0 -1.277769 -1.721216 -1.543808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427830 3.1499252 2.1238979 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2823692131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001106 Ang= 0.13 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.572996690 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004927123 -0.010381414 0.011804086 2 6 0.005655945 0.008652899 -0.016201579 3 6 -0.007379281 0.000185320 0.007730470 4 6 0.007163981 0.004724421 -0.006372247 5 6 -0.017965644 0.001280360 0.006704464 6 6 0.014323344 -0.004373146 -0.006863245 7 1 -0.003315387 -0.000956330 0.002822938 8 1 0.003356476 0.001115552 -0.003594945 9 1 -0.003701025 -0.001087166 0.003248770 10 1 0.002036213 0.000532168 -0.001299916 11 1 0.002918257 0.000989254 -0.003221876 12 1 -0.001362489 -0.000528602 0.001995833 13 1 -0.004853622 -0.002767890 0.007405758 14 1 -0.001738983 0.000134745 0.002160716 15 1 0.001982963 0.001296402 -0.001448485 16 1 0.007806375 0.001183424 -0.004870741 ------------------------------------------------------------------- Cartesian Forces: Max 0.017965644 RMS 0.006124378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012025266 RMS 0.003677141 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06731 0.00596 0.00662 0.01774 0.01959 Eigenvalues --- 0.02187 0.03488 0.04824 0.04874 0.05432 Eigenvalues --- 0.05676 0.05713 0.06175 0.06379 0.07306 Eigenvalues --- 0.07338 0.07785 0.07894 0.07911 0.08091 Eigenvalues --- 0.08380 0.09647 0.10863 0.13062 0.15801 Eigenvalues --- 0.15835 0.17880 0.22102 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36054 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36440 0.39793 0.39854 Eigenvalues --- 0.41667 0.450691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 A16 1 0.63131 -0.59430 -0.12668 -0.12668 0.11856 A10 D39 D3 R10 R5 1 0.11856 0.11807 -0.11807 0.11469 0.11469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04707 -0.12668 0.00259 -0.06731 2 R2 -0.62162 0.63131 0.00000 0.00596 3 R3 0.00292 0.00015 -0.02751 0.00662 4 R4 0.00243 0.00008 0.00000 0.01774 5 R5 -0.04807 0.11469 0.00000 0.01959 6 R6 -0.00001 -0.00276 -0.00156 0.02187 7 R7 0.61570 -0.59430 0.00000 0.03488 8 R8 -0.00309 0.00171 0.00848 0.04824 9 R9 -0.00257 -0.00062 0.00000 0.04874 10 R10 -0.04807 0.11469 0.00796 0.05432 11 R11 -0.00257 -0.00062 0.00000 0.05676 12 R12 -0.00309 0.00171 -0.00655 0.05713 13 R13 0.04707 -0.12668 0.00000 0.06175 14 R14 -0.00001 -0.00276 0.00013 0.06379 15 R15 0.00243 0.00008 0.00000 0.07306 16 R16 0.00292 0.00015 -0.00056 0.07338 17 A1 0.11937 -0.11446 0.00000 0.07785 18 A2 -0.01340 0.01811 -0.00089 0.07894 19 A3 -0.01634 0.01674 0.00000 0.07911 20 A4 -0.00391 0.01211 -0.00421 0.08091 21 A5 0.00771 -0.00685 0.00120 0.08380 22 A6 -0.01301 0.00328 0.00000 0.09647 23 A7 -0.00009 0.00628 -0.00521 0.10863 24 A8 -0.00881 0.00206 0.00000 0.13062 25 A9 0.00877 -0.00892 0.00000 0.15801 26 A10 -0.11763 0.11856 -0.00017 0.15835 27 A11 0.02257 -0.02436 0.00000 0.17880 28 A12 0.01744 -0.01975 0.00211 0.22102 29 A13 0.00234 -0.01882 0.00000 0.36030 30 A14 -0.01072 0.01000 0.00000 0.36030 31 A15 0.01550 -0.00466 0.00001 0.36032 32 A16 -0.11763 0.11856 -0.00127 0.36036 33 A17 -0.01072 0.01000 -0.00093 0.36054 34 A18 0.00234 -0.01882 0.00000 0.36058 35 A19 0.01744 -0.01975 0.00000 0.36058 36 A20 0.02257 -0.02436 -0.00075 0.36061 37 A21 0.01550 -0.00466 0.00000 0.36369 38 A22 -0.00009 0.00628 -0.00071 0.36440 39 A23 0.00877 -0.00892 0.00000 0.39793 40 A24 -0.00881 0.00206 0.00465 0.39854 41 A25 0.11937 -0.11446 0.00000 0.41667 42 A26 0.00771 -0.00685 -0.01300 0.45069 43 A27 -0.00391 0.01211 0.000001000.00000 44 A28 -0.01634 0.01674 0.000001000.00000 45 A29 -0.01340 0.01811 0.000001000.00000 46 A30 -0.01301 0.00328 0.000001000.00000 47 D1 0.06083 -0.06577 0.000001000.00000 48 D2 0.06112 -0.06044 0.000001000.00000 49 D3 0.12634 -0.11807 0.000001000.00000 50 D4 0.12663 -0.11275 0.000001000.00000 51 D5 -0.01733 0.00841 0.000001000.00000 52 D6 -0.01704 0.01373 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00420 0.00288 0.000001000.00000 55 D9 0.00834 -0.00161 0.000001000.00000 56 D10 -0.00834 0.00161 0.000001000.00000 57 D11 -0.01254 0.00449 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00420 -0.00288 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01254 -0.00449 0.000001000.00000 62 D16 0.06413 -0.05709 0.000001000.00000 63 D17 0.13024 -0.10395 0.000001000.00000 64 D18 -0.01490 0.02138 0.000001000.00000 65 D19 0.06241 -0.06153 0.000001000.00000 66 D20 0.12853 -0.10838 0.000001000.00000 67 D21 -0.01662 0.01694 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00115 -0.00112 0.000001000.00000 70 D24 0.01228 -0.00756 0.000001000.00000 71 D25 -0.01228 0.00756 0.000001000.00000 72 D26 -0.01344 0.00643 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00115 0.00112 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01344 -0.00643 0.000001000.00000 77 D31 -0.06413 0.05709 0.000001000.00000 78 D32 -0.06241 0.06153 0.000001000.00000 79 D33 0.01490 -0.02138 0.000001000.00000 80 D34 0.01662 -0.01694 0.000001000.00000 81 D35 -0.13024 0.10395 0.000001000.00000 82 D36 -0.12853 0.10838 0.000001000.00000 83 D37 -0.06083 0.06577 0.000001000.00000 84 D38 0.01733 -0.00841 0.000001000.00000 85 D39 -0.12634 0.11807 0.000001000.00000 86 D40 -0.06112 0.06044 0.000001000.00000 87 D41 0.01704 -0.01373 0.000001000.00000 88 D42 -0.12663 0.11275 0.000001000.00000 RFO step: Lambda0=9.937559917D-05 Lambda=-2.61969365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.05704231 RMS(Int)= 0.00119418 Iteration 2 RMS(Cart)= 0.00167222 RMS(Int)= 0.00037468 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00037468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037468 ClnCor: largest displacement from symmetrization is 7.59D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59964 -0.00867 0.00000 -0.00196 -0.00196 2.59769 R2 4.86760 -0.00877 0.00000 -0.18815 -0.18811 4.67949 R3 2.02756 -0.00078 0.00000 -0.00091 -0.00091 2.02664 R4 2.03023 -0.00078 0.00000 -0.00080 -0.00080 2.02943 R5 2.59900 -0.00317 0.00000 -0.00100 -0.00100 2.59800 R6 2.03347 -0.00060 0.00000 0.00025 0.00025 2.03372 R7 4.86703 -0.01203 0.00000 -0.18499 -0.18503 4.68200 R8 2.02842 -0.00060 0.00000 -0.00141 -0.00141 2.02702 R9 2.03167 -0.00063 0.00000 -0.00123 -0.00123 2.03044 R10 2.59900 -0.00317 0.00000 -0.00100 -0.00100 2.59800 R11 2.03167 -0.00063 0.00000 -0.00123 -0.00123 2.03044 R12 2.02842 -0.00060 0.00000 -0.00141 -0.00141 2.02702 R13 2.59964 -0.00867 0.00000 -0.00196 -0.00196 2.59769 R14 2.03347 -0.00060 0.00000 0.00025 0.00025 2.03372 R15 2.03023 -0.00078 0.00000 -0.00080 -0.00080 2.02943 R16 2.02756 -0.00078 0.00000 -0.00091 -0.00091 2.02664 A1 1.60136 0.00358 0.00000 0.04276 0.04291 1.64427 A2 2.10158 0.00033 0.00000 0.00336 0.00313 2.10471 A3 2.09932 -0.00008 0.00000 -0.00091 -0.00031 2.09900 A4 1.71520 -0.00035 0.00000 -0.00338 -0.00369 1.71151 A5 1.69766 -0.00598 0.00000 -0.05080 -0.05091 1.64675 A6 2.03090 0.00064 0.00000 0.00097 0.00052 2.03142 A7 2.16980 0.00058 0.00000 -0.00666 -0.00693 2.16287 A8 2.05145 -0.00066 0.00000 0.00025 -0.00004 2.05141 A9 2.05212 -0.00045 0.00000 0.00066 0.00036 2.05248 A10 1.60148 0.00415 0.00000 0.04215 0.04230 1.64378 A11 2.10357 0.00026 0.00000 0.00294 0.00322 2.10679 A12 2.09083 -0.00021 0.00000 0.00140 0.00190 2.09273 A13 1.81166 -0.00336 0.00000 -0.03274 -0.03300 1.77866 A14 1.68479 -0.00599 0.00000 -0.04862 -0.04883 1.63597 A15 2.00542 0.00205 0.00000 0.01149 0.01006 2.01548 A16 1.60148 0.00415 0.00000 0.04215 0.04230 1.64378 A17 1.68479 -0.00599 0.00000 -0.04862 -0.04883 1.63597 A18 1.81166 -0.00336 0.00000 -0.03274 -0.03300 1.77866 A19 2.09083 -0.00021 0.00000 0.00140 0.00190 2.09273 A20 2.10357 0.00026 0.00000 0.00294 0.00322 2.10679 A21 2.00542 0.00205 0.00000 0.01149 0.01006 2.01548 A22 2.16980 0.00058 0.00000 -0.00666 -0.00693 2.16287 A23 2.05212 -0.00045 0.00000 0.00066 0.00036 2.05248 A24 2.05145 -0.00066 0.00000 0.00025 -0.00004 2.05141 A25 1.60136 0.00358 0.00000 0.04276 0.04291 1.64427 A26 1.69766 -0.00598 0.00000 -0.05080 -0.05091 1.64675 A27 1.71520 -0.00035 0.00000 -0.00338 -0.00369 1.71151 A28 2.09932 -0.00008 0.00000 -0.00091 -0.00031 2.09900 A29 2.10158 0.00033 0.00000 0.00336 0.00313 2.10471 A30 2.03090 0.00064 0.00000 0.00097 0.00052 2.03142 D1 1.51272 -0.00753 0.00000 -0.07998 -0.07999 1.43274 D2 -1.47471 -0.00332 0.00000 -0.03525 -0.03530 -1.51001 D3 -3.01371 -0.00573 0.00000 -0.05766 -0.05755 -3.07126 D4 0.28204 -0.00153 0.00000 -0.01293 -0.01287 0.26917 D5 -0.22326 -0.00269 0.00000 -0.04620 -0.04622 -0.26948 D6 3.07249 0.00152 0.00000 -0.00147 -0.00154 3.07095 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10887 0.00015 0.00000 -0.00053 0.00008 -2.10879 D9 2.11323 0.00097 0.00000 0.01105 0.01123 2.12446 D10 -2.11323 -0.00097 0.00000 -0.01105 -0.01123 -2.12446 D11 2.06109 -0.00081 0.00000 -0.01158 -0.01115 2.04994 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10887 -0.00015 0.00000 0.00053 -0.00008 2.10879 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06109 0.00081 0.00000 0.01158 0.01115 -2.04994 D16 -1.51279 0.00723 0.00000 0.08030 0.08031 -1.43248 D17 2.89999 0.00854 0.00000 0.09190 0.09185 2.99184 D18 0.20728 0.00269 0.00000 0.04875 0.04868 0.25597 D19 1.47460 0.00301 0.00000 0.03552 0.03557 1.51016 D20 -0.39581 0.00431 0.00000 0.04712 0.04711 -0.34870 D21 -3.08852 -0.00153 0.00000 0.00397 0.00394 -3.08458 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09892 -0.00020 0.00000 0.00278 0.00210 2.10102 D24 -2.13035 -0.00091 0.00000 -0.00988 -0.00939 -2.13974 D25 2.13035 0.00091 0.00000 0.00988 0.00939 2.13974 D26 -2.05392 0.00071 0.00000 0.01266 0.01149 -2.04242 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09892 0.00020 0.00000 -0.00278 -0.00210 -2.10102 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05392 -0.00071 0.00000 -0.01266 -0.01149 2.04242 D31 1.51279 -0.00723 0.00000 -0.08030 -0.08031 1.43248 D32 -1.47460 -0.00301 0.00000 -0.03552 -0.03557 -1.51016 D33 -0.20728 -0.00269 0.00000 -0.04875 -0.04868 -0.25597 D34 3.08852 0.00153 0.00000 -0.00397 -0.00394 3.08458 D35 -2.89999 -0.00854 0.00000 -0.09190 -0.09185 -2.99184 D36 0.39581 -0.00431 0.00000 -0.04712 -0.04711 0.34870 D37 -1.51272 0.00753 0.00000 0.07998 0.07999 -1.43274 D38 0.22326 0.00269 0.00000 0.04620 0.04622 0.26948 D39 3.01371 0.00573 0.00000 0.05766 0.05755 3.07126 D40 1.47471 0.00332 0.00000 0.03525 0.03530 1.51001 D41 -3.07249 -0.00152 0.00000 0.00147 0.00154 -3.07095 D42 -0.28204 0.00153 0.00000 0.01293 0.01287 -0.26917 Item Value Threshold Converged? Maximum Force 0.012025 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.139139 0.001800 NO RMS Displacement 0.057133 0.001200 NO Predicted change in Energy=-1.136016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636144 2.534365 -0.350926 2 6 0 1.297208 1.338263 -0.202740 3 6 0 0.918472 0.170500 -0.821588 4 6 0 -0.817158 -0.371208 0.861467 5 6 0 -0.578876 0.752718 1.616514 6 6 0 -1.098558 1.992947 1.331228 7 1 0 1.015046 3.427619 0.105897 8 1 0 2.039842 1.273045 0.573436 9 1 0 0.193580 0.696808 2.363771 10 1 0 -1.915214 2.091847 0.640854 11 1 0 -0.930389 2.820428 1.992401 12 1 0 -0.066340 2.668899 -1.152015 13 1 0 1.545137 -0.699118 -0.781110 14 1 0 0.219079 0.198677 -1.636768 15 1 0 -1.614589 -0.373630 0.141354 16 1 0 -0.500636 -1.337625 1.202693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374636 0.000000 3 C 2.426744 1.374803 0.000000 4 C 3.467612 2.919824 2.477607 0.000000 5 C 2.919137 2.678104 2.919824 1.374803 0.000000 6 C 2.476280 2.919137 3.467612 2.426744 1.374636 7 H 1.072453 2.130793 3.387975 4.284733 3.460873 8 H 2.101367 1.076201 2.102181 3.308924 2.866433 9 H 3.307878 2.866433 3.308924 2.102181 1.076201 10 H 2.772883 3.405759 3.722914 2.705741 2.128609 11 H 2.833203 3.460873 4.284733 3.387975 2.130793 12 H 1.073930 2.128609 2.705741 3.722914 3.405759 13 H 3.386258 2.132347 1.072653 2.895863 3.516797 14 H 2.698661 2.125431 1.074460 2.764007 3.395223 15 H 3.710064 3.395223 2.764007 1.074460 2.125431 16 H 4.324154 3.516797 2.895863 1.072653 2.132347 6 7 8 9 10 6 C 0.000000 7 H 2.833203 0.000000 8 H 3.307878 2.431252 0.000000 9 H 2.101367 3.637325 2.635532 0.000000 10 H 1.073930 3.264489 4.039487 3.059672 0.000000 11 H 1.072453 2.777102 3.637325 2.431252 1.824114 12 H 2.772883 1.824114 3.059672 4.039487 2.639262 13 H 4.324154 4.254143 2.443145 3.696700 4.667494 14 H 3.710064 3.754532 3.058504 4.031513 3.650598 15 H 2.698661 4.622308 4.031513 3.058504 2.533466 16 H 3.386258 5.119355 3.696700 2.443145 3.752062 11 12 13 14 15 11 H 0.000000 12 H 3.264489 0.000000 13 H 5.119355 3.752062 0.000000 14 H 4.622308 2.533466 1.815659 0.000000 15 H 3.754532 3.650598 3.307681 2.617555 0.000000 16 H 4.254143 4.667494 2.920335 3.307681 1.815659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194028 1.212841 1.238140 2 6 0 -0.444302 -0.000409 1.339052 3 6 0 0.194028 -1.213903 1.238803 4 6 0 0.194028 -1.213903 -1.238803 5 6 0 -0.444302 -0.000409 -1.339052 6 6 0 0.194028 1.212841 -1.238140 7 1 0 -0.345338 2.127509 1.388551 8 1 0 -1.520292 0.000196 1.317766 9 1 0 -1.520292 0.000196 -1.317766 10 1 0 1.263321 1.270270 -1.319631 11 1 0 -0.345338 2.127509 -1.388551 12 1 0 1.263321 1.270270 1.319631 13 1 0 -0.325288 -2.125984 1.460167 14 1 0 1.265075 -1.263172 1.308778 15 1 0 1.265075 -1.263172 -1.308778 16 1 0 -0.325288 -2.125984 -1.460167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4540143 3.2945682 2.1908730 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1476713839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.63D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970785 0.000000 0.000000 -0.239952 Ang= -27.77 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.584129296 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006905541 -0.008317079 0.012299882 2 6 0.005279509 0.006202999 -0.014473924 3 6 -0.008612300 -0.000746553 0.009881230 4 6 0.009473576 0.004898234 -0.007656789 5 6 -0.015577854 -0.000306797 0.005751627 6 6 0.014126204 -0.001752857 -0.008094767 7 1 -0.001812024 -0.000519365 0.001577420 8 1 0.002754442 0.000898702 -0.003244105 9 1 -0.003311839 -0.000994646 0.002638416 10 1 0.000917320 0.000286024 -0.000334648 11 1 0.001626834 0.000553937 -0.001757268 12 1 -0.000389125 -0.000121730 0.000932222 13 1 -0.003026888 -0.001672668 0.004896495 14 1 -0.000445748 0.000169050 0.000889882 15 1 0.000786900 0.000553772 -0.000305426 16 1 0.005116535 0.000868977 -0.003000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.015577854 RMS 0.005698356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010631827 RMS 0.002915732 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06714 0.00597 0.00870 0.01717 0.01974 Eigenvalues --- 0.02203 0.03582 0.04822 0.05015 0.05455 Eigenvalues --- 0.05672 0.05866 0.06226 0.06409 0.07251 Eigenvalues --- 0.07311 0.07775 0.07901 0.07963 0.08104 Eigenvalues --- 0.08576 0.09337 0.11039 0.13577 0.15679 Eigenvalues --- 0.15715 0.18154 0.22097 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36055 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36440 0.39675 0.39906 Eigenvalues --- 0.41604 0.450961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.62878 -0.59992 -0.12613 -0.12613 0.11909 D3 A16 A10 R10 R5 1 -0.11909 0.11738 0.11738 0.11468 0.11468 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04707 -0.12613 0.00182 -0.06714 2 R2 -0.62145 0.62878 0.00000 0.00597 3 R3 0.00295 0.00014 -0.02332 0.00870 4 R4 0.00246 0.00008 0.00000 0.01717 5 R5 -0.04771 0.11468 0.00000 0.01974 6 R6 -0.00001 -0.00270 -0.00069 0.02203 7 R7 0.61609 -0.59992 0.00000 0.03582 8 R8 -0.00307 0.00166 0.00537 0.04822 9 R9 -0.00255 -0.00063 0.00000 0.05015 10 R10 -0.04771 0.11468 0.00295 0.05455 11 R11 -0.00255 -0.00063 0.00000 0.05672 12 R12 -0.00307 0.00166 -0.00755 0.05866 13 R13 0.04707 -0.12613 0.00000 0.06226 14 R14 -0.00001 -0.00270 0.00002 0.06409 15 R15 0.00246 0.00008 -0.00153 0.07251 16 R16 0.00295 0.00014 0.00000 0.07311 17 A1 0.11881 -0.11293 0.00000 0.07775 18 A2 -0.01446 0.01813 -0.00054 0.07901 19 A3 -0.01421 0.01559 0.00000 0.07963 20 A4 -0.00369 0.01151 -0.00218 0.08104 21 A5 0.00787 -0.00771 -0.00062 0.08576 22 A6 -0.01283 0.00321 0.00000 0.09337 23 A7 -0.00011 0.00781 0.00364 0.11039 24 A8 -0.00853 0.00104 0.00000 0.13577 25 A9 0.00850 -0.00967 0.00000 0.15679 26 A10 -0.11734 0.11738 -0.00004 0.15715 27 A11 0.02081 -0.02260 0.00000 0.18154 28 A12 0.01480 -0.01745 0.00040 0.22097 29 A13 0.00273 -0.01927 0.00000 0.36030 30 A14 -0.01035 0.00929 0.00000 0.36030 31 A15 0.01448 -0.00331 0.00001 0.36032 32 A16 -0.11734 0.11738 -0.00069 0.36036 33 A17 -0.01035 0.00929 -0.00038 0.36055 34 A18 0.00273 -0.01927 0.00000 0.36058 35 A19 0.01480 -0.01745 0.00000 0.36058 36 A20 0.02081 -0.02260 -0.00044 0.36061 37 A21 0.01448 -0.00331 0.00000 0.36369 38 A22 -0.00011 0.00781 -0.00056 0.36440 39 A23 0.00850 -0.00967 0.00000 0.39675 40 A24 -0.00853 0.00104 0.00247 0.39906 41 A25 0.11881 -0.11293 0.00000 0.41604 42 A26 0.00787 -0.00771 -0.00881 0.45096 43 A27 -0.00369 0.01151 0.000001000.00000 44 A28 -0.01421 0.01559 0.000001000.00000 45 A29 -0.01446 0.01813 0.000001000.00000 46 A30 -0.01283 0.00321 0.000001000.00000 47 D1 0.06090 -0.06630 0.000001000.00000 48 D2 0.06084 -0.06026 0.000001000.00000 49 D3 0.12730 -0.11909 0.000001000.00000 50 D4 0.12723 -0.11306 0.000001000.00000 51 D5 -0.01722 0.00792 0.000001000.00000 52 D6 -0.01728 0.01396 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00240 0.00021 0.000001000.00000 55 D9 0.00973 -0.00336 0.000001000.00000 56 D10 -0.00973 0.00336 0.000001000.00000 57 D11 -0.01214 0.00358 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00240 -0.00021 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01214 -0.00358 0.000001000.00000 62 D16 0.06366 -0.05520 0.000001000.00000 63 D17 0.13040 -0.10183 0.000001000.00000 64 D18 -0.01524 0.02213 0.000001000.00000 65 D19 0.06194 -0.06011 0.000001000.00000 66 D20 0.12868 -0.10674 0.000001000.00000 67 D21 -0.01697 0.01722 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00023 -0.00256 0.000001000.00000 70 D24 0.01249 -0.00697 0.000001000.00000 71 D25 -0.01249 0.00697 0.000001000.00000 72 D26 -0.01272 0.00441 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00023 0.00256 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01272 -0.00441 0.000001000.00000 77 D31 -0.06366 0.05520 0.000001000.00000 78 D32 -0.06194 0.06011 0.000001000.00000 79 D33 0.01524 -0.02213 0.000001000.00000 80 D34 0.01697 -0.01722 0.000001000.00000 81 D35 -0.13040 0.10183 0.000001000.00000 82 D36 -0.12868 0.10674 0.000001000.00000 83 D37 -0.06090 0.06630 0.000001000.00000 84 D38 0.01722 -0.00792 0.000001000.00000 85 D39 -0.12730 0.11909 0.000001000.00000 86 D40 -0.06084 0.06026 0.000001000.00000 87 D41 0.01728 -0.01396 0.000001000.00000 88 D42 -0.12723 0.11306 0.000001000.00000 RFO step: Lambda0=4.915251896D-05 Lambda=-2.03521412D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05417018 RMS(Int)= 0.00122853 Iteration 2 RMS(Cart)= 0.00180192 RMS(Int)= 0.00028157 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00028156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028156 ClnCor: largest displacement from symmetrization is 8.61D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59769 -0.00561 0.00000 -0.00119 -0.00119 2.59650 R2 4.67949 -0.00815 0.00000 -0.19089 -0.19086 4.48863 R3 2.02664 -0.00040 0.00000 -0.00039 -0.00039 2.02626 R4 2.02943 -0.00046 0.00000 -0.00046 -0.00046 2.02897 R5 2.59800 -0.00259 0.00000 -0.00228 -0.00229 2.59572 R6 2.03372 -0.00049 0.00000 -0.00002 -0.00002 2.03371 R7 4.68200 -0.01063 0.00000 -0.18884 -0.18886 4.49314 R8 2.02702 -0.00023 0.00000 -0.00062 -0.00062 2.02640 R9 2.03044 -0.00038 0.00000 -0.00094 -0.00094 2.02949 R10 2.59800 -0.00259 0.00000 -0.00228 -0.00229 2.59572 R11 2.03044 -0.00038 0.00000 -0.00094 -0.00094 2.02949 R12 2.02702 -0.00023 0.00000 -0.00062 -0.00062 2.02640 R13 2.59769 -0.00561 0.00000 -0.00119 -0.00119 2.59650 R14 2.03372 -0.00049 0.00000 -0.00002 -0.00002 2.03371 R15 2.02943 -0.00046 0.00000 -0.00046 -0.00046 2.02897 R16 2.02664 -0.00040 0.00000 -0.00039 -0.00039 2.02626 A1 1.64427 0.00316 0.00000 0.04561 0.04572 1.69000 A2 2.10471 0.00007 0.00000 0.00100 0.00043 2.10515 A3 2.09900 -0.00008 0.00000 -0.00261 -0.00203 2.09697 A4 1.71151 0.00036 0.00000 0.00705 0.00673 1.71824 A5 1.64675 -0.00457 0.00000 -0.04553 -0.04553 1.60122 A6 2.03142 0.00030 0.00000 -0.00139 -0.00148 2.02994 A7 2.16287 -0.00044 0.00000 -0.01122 -0.01150 2.15137 A8 2.05141 -0.00010 0.00000 0.00172 0.00137 2.05279 A9 2.05248 -0.00004 0.00000 0.00165 0.00129 2.05377 A10 1.64378 0.00355 0.00000 0.04524 0.04538 1.68916 A11 2.10679 0.00001 0.00000 0.00027 0.00037 2.10716 A12 2.09273 -0.00015 0.00000 -0.00088 -0.00033 2.09240 A13 1.77866 -0.00183 0.00000 -0.01892 -0.01916 1.75950 A14 1.63597 -0.00448 0.00000 -0.04257 -0.04264 1.59332 A15 2.01548 0.00112 0.00000 0.00592 0.00519 2.02067 A16 1.64378 0.00355 0.00000 0.04524 0.04538 1.68916 A17 1.63597 -0.00448 0.00000 -0.04257 -0.04264 1.59332 A18 1.77866 -0.00183 0.00000 -0.01892 -0.01916 1.75950 A19 2.09273 -0.00015 0.00000 -0.00088 -0.00033 2.09240 A20 2.10679 0.00001 0.00000 0.00027 0.00037 2.10716 A21 2.01548 0.00112 0.00000 0.00592 0.00519 2.02067 A22 2.16287 -0.00044 0.00000 -0.01122 -0.01150 2.15137 A23 2.05248 -0.00004 0.00000 0.00165 0.00129 2.05377 A24 2.05141 -0.00010 0.00000 0.00172 0.00137 2.05279 A25 1.64427 0.00316 0.00000 0.04561 0.04572 1.69000 A26 1.64675 -0.00457 0.00000 -0.04553 -0.04553 1.60122 A27 1.71151 0.00036 0.00000 0.00705 0.00673 1.71824 A28 2.09900 -0.00008 0.00000 -0.00261 -0.00203 2.09697 A29 2.10471 0.00007 0.00000 0.00100 0.00043 2.10515 A30 2.03142 0.00030 0.00000 -0.00139 -0.00148 2.02994 D1 1.43274 -0.00642 0.00000 -0.08460 -0.08458 1.34816 D2 -1.51001 -0.00293 0.00000 -0.03787 -0.03791 -1.54792 D3 -3.07126 -0.00402 0.00000 -0.04782 -0.04771 -3.11897 D4 0.26917 -0.00053 0.00000 -0.00108 -0.00104 0.26813 D5 -0.26948 -0.00296 0.00000 -0.05833 -0.05834 -0.32782 D6 3.07095 0.00053 0.00000 -0.01160 -0.01167 3.05929 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10879 0.00027 0.00000 0.00256 0.00315 -2.10563 D9 2.12446 0.00081 0.00000 0.01193 0.01243 2.13689 D10 -2.12446 -0.00081 0.00000 -0.01193 -0.01243 -2.13689 D11 2.04994 -0.00054 0.00000 -0.00936 -0.00928 2.04067 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10879 -0.00027 0.00000 -0.00256 -0.00315 2.10563 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04994 0.00054 0.00000 0.00936 0.00928 -2.04067 D16 -1.43248 0.00621 0.00000 0.08480 0.08476 -1.34772 D17 2.99184 0.00611 0.00000 0.07823 0.07812 3.06996 D18 0.25597 0.00307 0.00000 0.06179 0.06176 0.31772 D19 1.51016 0.00272 0.00000 0.03804 0.03807 1.54823 D20 -0.34870 0.00261 0.00000 0.03148 0.03143 -0.31728 D21 -3.08458 -0.00043 0.00000 0.01503 0.01507 -3.06951 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10102 -0.00028 0.00000 -0.00076 -0.00131 2.09971 D24 -2.13974 -0.00066 0.00000 -0.00953 -0.00938 -2.14913 D25 2.13974 0.00066 0.00000 0.00953 0.00938 2.14913 D26 -2.04242 0.00038 0.00000 0.00877 0.00807 -2.03435 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10102 0.00028 0.00000 0.00076 0.00131 -2.09971 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04242 -0.00038 0.00000 -0.00877 -0.00807 2.03435 D31 1.43248 -0.00621 0.00000 -0.08480 -0.08476 1.34772 D32 -1.51016 -0.00272 0.00000 -0.03804 -0.03807 -1.54823 D33 -0.25597 -0.00307 0.00000 -0.06179 -0.06176 -0.31772 D34 3.08458 0.00043 0.00000 -0.01503 -0.01507 3.06951 D35 -2.99184 -0.00611 0.00000 -0.07823 -0.07812 -3.06996 D36 0.34870 -0.00261 0.00000 -0.03148 -0.03143 0.31728 D37 -1.43274 0.00642 0.00000 0.08460 0.08458 -1.34816 D38 0.26948 0.00296 0.00000 0.05833 0.05834 0.32782 D39 3.07126 0.00402 0.00000 0.04782 0.04771 3.11897 D40 1.51001 0.00293 0.00000 0.03787 0.03791 1.54792 D41 -3.07095 -0.00053 0.00000 0.01160 0.01167 -3.05929 D42 -0.26917 0.00053 0.00000 0.00108 0.00104 -0.26813 Item Value Threshold Converged? Maximum Force 0.010632 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.135268 0.001800 NO RMS Displacement 0.054222 0.001200 NO Predicted change in Energy=-9.108645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604432 2.519343 -0.314122 2 6 0 1.303934 1.341094 -0.212531 3 6 0 0.885083 0.164527 -0.784381 4 6 0 -0.780536 -0.355330 0.830782 5 6 0 -0.588938 0.750310 1.623002 6 6 0 -1.059516 2.000008 1.299421 7 1 0 0.981450 3.418455 0.132167 8 1 0 2.087632 1.288047 0.523126 9 1 0 0.141987 0.680791 2.409833 10 1 0 -1.843633 2.109854 0.574238 11 1 0 -0.903202 2.830235 1.959729 12 1 0 -0.133931 2.643469 -1.083674 13 1 0 1.494827 -0.716195 -0.735173 14 1 0 0.152643 0.182187 -1.569628 15 1 0 -1.546868 -0.348248 0.078401 16 1 0 -0.452617 -1.324011 1.153279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374007 0.000000 3 C 2.417658 1.373594 0.000000 4 C 3.390087 2.882945 2.377665 0.000000 5 C 2.882024 2.702068 2.882945 1.373594 0.000000 6 C 2.375280 2.882024 3.390087 2.417658 1.374007 7 H 1.072249 2.130314 3.381922 4.223045 3.436234 8 H 2.101656 1.076191 2.101903 3.319899 2.943283 9 H 3.318744 2.943283 3.319899 2.101903 1.076191 10 H 2.636265 3.334243 3.616081 2.696873 2.126623 11 H 2.745909 3.436234 4.223045 3.381922 2.130314 12 H 1.073684 2.126623 2.696873 3.616081 3.334243 13 H 3.382128 2.131204 1.072324 2.785626 3.471843 14 H 2.691228 2.123735 1.073961 2.630915 3.326498 15 H 3.606279 3.326498 2.630915 1.073961 2.123735 16 H 4.247587 3.471843 2.785626 1.072324 2.131204 6 7 8 9 10 6 C 0.000000 7 H 2.745909 0.000000 8 H 3.318744 2.432103 0.000000 9 H 2.101656 3.658861 2.777402 0.000000 10 H 1.073684 3.144672 4.016569 3.058483 0.000000 11 H 1.072249 2.690334 3.658861 2.432103 1.822895 12 H 2.636265 1.822895 3.058483 4.016569 2.440595 13 H 4.247587 4.255721 2.439614 3.697676 4.565788 14 H 3.606279 3.749194 3.057242 4.010590 3.506734 15 H 2.691228 4.536885 4.010590 3.057242 2.525111 16 H 3.382128 5.058676 3.697676 2.439614 3.749886 11 12 13 14 15 11 H 0.000000 12 H 3.144672 0.000000 13 H 5.058676 3.749886 0.000000 14 H 4.536885 2.525111 1.817928 0.000000 15 H 3.749194 3.506734 3.170046 2.426045 0.000000 16 H 4.255721 4.565788 2.779969 3.170046 1.817928 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729629 0.982299 1.187640 2 6 0 -0.390775 0.203909 1.351034 3 6 0 -0.390775 -1.160075 1.188833 4 6 0 -0.390775 -1.160075 -1.188833 5 6 0 -0.390775 0.203909 -1.351034 6 6 0 0.729629 0.982299 -1.187640 7 1 0 0.686054 2.042017 1.345167 8 1 0 -1.343626 0.702753 1.388701 9 1 0 -1.343626 0.702753 -1.388701 10 1 0 1.705668 0.536115 -1.220297 11 1 0 0.686054 2.042017 -1.345167 12 1 0 1.705668 0.536115 1.220297 13 1 0 -1.272773 -1.735832 1.389984 14 1 0 0.536202 -1.701849 1.213023 15 1 0 0.536202 -1.701849 -1.213023 16 1 0 -1.272773 -1.735832 -1.389984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4825967 3.4403013 2.2582505 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1276894776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.42D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971079 0.000000 0.000000 0.238760 Ang= 27.63 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.592900325 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007634705 -0.005439877 0.011900364 2 6 0.004624584 0.004437000 -0.011722595 3 6 -0.008351878 -0.002406454 0.009807808 4 6 0.009916998 0.003295448 -0.007907666 5 6 -0.012430444 -0.000886049 0.004815802 6 6 0.012851088 0.000953948 -0.007964872 7 1 -0.000835887 -0.000019565 0.000550586 8 1 0.002201898 0.000773146 -0.002842129 9 1 -0.002901034 -0.000819531 0.002106224 10 1 -0.000310270 0.000022177 0.000818266 11 1 0.000514527 0.000401913 -0.000758922 12 1 0.000766240 0.000358167 -0.000225635 13 1 -0.001627656 -0.001035035 0.002707120 14 1 0.000785721 0.000189143 -0.000408928 15 1 -0.000432581 -0.000191101 0.000772469 16 1 0.002863400 0.000366669 -0.001647893 ------------------------------------------------------------------- Cartesian Forces: Max 0.012851088 RMS 0.005028636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007903558 RMS 0.002053213 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06706 0.00597 0.01169 0.01641 0.01993 Eigenvalues --- 0.02228 0.03703 0.04806 0.05130 0.05355 Eigenvalues --- 0.05741 0.06198 0.06253 0.06369 0.07102 Eigenvalues --- 0.07147 0.07836 0.07973 0.08068 0.08121 Eigenvalues --- 0.08847 0.09047 0.11243 0.14196 0.15522 Eigenvalues --- 0.15554 0.18445 0.22046 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36057 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36441 0.39565 0.39932 Eigenvalues --- 0.41546 0.451781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.62982 -0.60155 -0.12589 -0.12589 0.11873 D3 A16 A10 R10 R5 1 -0.11873 0.11558 0.11558 0.11423 0.11423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04703 -0.12589 0.00094 -0.06706 2 R2 -0.62066 0.62982 0.00000 0.00597 3 R3 0.00298 0.00012 -0.01769 0.01169 4 R4 0.00248 0.00010 0.00000 0.01641 5 R5 -0.04737 0.11423 0.00000 0.01993 6 R6 0.00000 -0.00268 0.00091 0.02228 7 R7 0.61698 -0.60155 0.00000 0.03703 8 R8 -0.00304 0.00163 0.00349 0.04806 9 R9 -0.00253 -0.00062 0.00000 0.05130 10 R10 -0.04737 0.11423 0.00051 0.05355 11 R11 -0.00253 -0.00062 0.00000 0.05741 12 R12 -0.00304 0.00163 -0.00462 0.06198 13 R13 0.04703 -0.12589 0.00000 0.06253 14 R14 0.00000 -0.00268 -0.00037 0.06369 15 R15 0.00248 0.00010 -0.00194 0.07102 16 R16 0.00298 0.00012 0.00000 0.07147 17 A1 0.11835 -0.11223 0.00000 0.07836 18 A2 -0.01686 0.01895 -0.00020 0.07973 19 A3 -0.01308 0.01530 0.00000 0.08068 20 A4 -0.00347 0.01144 -0.00089 0.08121 21 A5 0.00841 -0.00817 -0.00032 0.08847 22 A6 -0.01310 0.00381 0.00000 0.09047 23 A7 -0.00011 0.00918 0.00220 0.11243 24 A8 -0.00818 0.00012 0.00000 0.14196 25 A9 0.00818 -0.01029 0.00000 0.15522 26 A10 -0.11737 0.11558 -0.00002 0.15554 27 A11 0.02073 -0.02223 0.00000 0.18445 28 A12 0.01329 -0.01623 0.00025 0.22046 29 A13 0.00312 -0.01854 0.00000 0.36030 30 A14 -0.01009 0.00926 0.00000 0.36030 31 A15 0.01406 -0.00279 0.00005 0.36032 32 A16 -0.11737 0.11558 -0.00046 0.36036 33 A17 -0.01009 0.00926 0.00011 0.36057 34 A18 0.00312 -0.01854 0.00000 0.36058 35 A19 0.01329 -0.01623 0.00000 0.36058 36 A20 0.02073 -0.02223 -0.00017 0.36061 37 A21 0.01406 -0.00279 0.00000 0.36369 38 A22 -0.00011 0.00918 -0.00053 0.36441 39 A23 0.00818 -0.01029 0.00000 0.39565 40 A24 -0.00818 0.00012 0.00151 0.39932 41 A25 0.11835 -0.11223 0.00000 0.41546 42 A26 0.00841 -0.00817 -0.00316 0.45178 43 A27 -0.00347 0.01144 0.000001000.00000 44 A28 -0.01308 0.01530 0.000001000.00000 45 A29 -0.01686 0.01895 0.000001000.00000 46 A30 -0.01310 0.00381 0.000001000.00000 47 D1 0.06115 -0.06570 0.000001000.00000 48 D2 0.06063 -0.05948 0.000001000.00000 49 D3 0.12818 -0.11873 0.000001000.00000 50 D4 0.12765 -0.11251 0.000001000.00000 51 D5 -0.01694 0.00804 0.000001000.00000 52 D6 -0.01746 0.01426 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00066 -0.00227 0.000001000.00000 55 D9 0.01151 -0.00591 0.000001000.00000 56 D10 -0.01151 0.00591 0.000001000.00000 57 D11 -0.01217 0.00364 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00066 0.00227 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01217 -0.00364 0.000001000.00000 62 D16 0.06298 -0.05427 0.000001000.00000 63 D17 0.13007 -0.10117 0.000001000.00000 64 D18 -0.01555 0.02174 0.000001000.00000 65 D19 0.06136 -0.05912 0.000001000.00000 66 D20 0.12845 -0.10603 0.000001000.00000 67 D21 -0.01717 0.01688 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00070 -0.00397 0.000001000.00000 70 D24 0.01323 -0.00699 0.000001000.00000 71 D25 -0.01323 0.00699 0.000001000.00000 72 D26 -0.01253 0.00302 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00070 0.00397 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01253 -0.00302 0.000001000.00000 77 D31 -0.06298 0.05427 0.000001000.00000 78 D32 -0.06136 0.05912 0.000001000.00000 79 D33 0.01555 -0.02174 0.000001000.00000 80 D34 0.01717 -0.01688 0.000001000.00000 81 D35 -0.13007 0.10117 0.000001000.00000 82 D36 -0.12845 0.10603 0.000001000.00000 83 D37 -0.06115 0.06570 0.000001000.00000 84 D38 0.01694 -0.00804 0.000001000.00000 85 D39 -0.12818 0.11873 0.000001000.00000 86 D40 -0.06063 0.05948 0.000001000.00000 87 D41 0.01746 -0.01426 0.000001000.00000 88 D42 -0.12765 0.11251 0.000001000.00000 RFO step: Lambda0=1.323617914D-05 Lambda=-1.32045740D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.05059985 RMS(Int)= 0.00135635 Iteration 2 RMS(Cart)= 0.00201742 RMS(Int)= 0.00027056 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00027055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027055 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59650 -0.00213 0.00000 0.00354 0.00354 2.60004 R2 4.48863 -0.00647 0.00000 -0.19129 -0.19127 4.29736 R3 2.02626 -0.00008 0.00000 0.00036 0.00036 2.02662 R4 2.02897 -0.00032 0.00000 -0.00056 -0.00056 2.02841 R5 2.59572 -0.00038 0.00000 0.00310 0.00309 2.59881 R6 2.03371 -0.00038 0.00000 -0.00013 -0.00013 2.03357 R7 4.49314 -0.00790 0.00000 -0.19398 -0.19400 4.29914 R8 2.02640 0.00005 0.00000 0.00022 0.00022 2.02662 R9 2.02949 -0.00023 0.00000 -0.00083 -0.00083 2.02866 R10 2.59572 -0.00038 0.00000 0.00310 0.00309 2.59881 R11 2.02949 -0.00023 0.00000 -0.00083 -0.00083 2.02866 R12 2.02640 0.00005 0.00000 0.00022 0.00022 2.02662 R13 2.59650 -0.00213 0.00000 0.00354 0.00354 2.60004 R14 2.03371 -0.00038 0.00000 -0.00013 -0.00013 2.03357 R15 2.02897 -0.00032 0.00000 -0.00056 -0.00056 2.02841 R16 2.02626 -0.00008 0.00000 0.00036 0.00036 2.02662 A1 1.69000 0.00243 0.00000 0.04878 0.04865 1.73865 A2 2.10515 -0.00001 0.00000 -0.00003 -0.00106 2.10409 A3 2.09697 -0.00021 0.00000 -0.00585 -0.00549 2.09148 A4 1.71824 0.00068 0.00000 0.01598 0.01568 1.73393 A5 1.60122 -0.00265 0.00000 -0.03374 -0.03357 1.56764 A6 2.02994 0.00001 0.00000 -0.00552 -0.00550 2.02444 A7 2.15137 -0.00037 0.00000 -0.01185 -0.01221 2.13916 A8 2.05279 -0.00012 0.00000 0.00060 0.00023 2.05302 A9 2.05377 -0.00005 0.00000 0.00105 0.00068 2.05445 A10 1.68916 0.00263 0.00000 0.04934 0.04922 1.73838 A11 2.10716 -0.00004 0.00000 -0.00094 -0.00114 2.10602 A12 2.09240 -0.00018 0.00000 -0.00379 -0.00340 2.08901 A13 1.75950 -0.00075 0.00000 -0.00762 -0.00779 1.75171 A14 1.59332 -0.00257 0.00000 -0.03075 -0.03066 1.56266 A15 2.02067 0.00042 0.00000 -0.00046 -0.00075 2.01993 A16 1.68916 0.00263 0.00000 0.04934 0.04922 1.73838 A17 1.59332 -0.00257 0.00000 -0.03075 -0.03066 1.56266 A18 1.75950 -0.00075 0.00000 -0.00762 -0.00779 1.75171 A19 2.09240 -0.00018 0.00000 -0.00379 -0.00340 2.08901 A20 2.10716 -0.00004 0.00000 -0.00094 -0.00114 2.10602 A21 2.02067 0.00042 0.00000 -0.00046 -0.00075 2.01993 A22 2.15137 -0.00037 0.00000 -0.01185 -0.01221 2.13916 A23 2.05377 -0.00005 0.00000 0.00105 0.00068 2.05445 A24 2.05279 -0.00012 0.00000 0.00060 0.00023 2.05302 A25 1.69000 0.00243 0.00000 0.04878 0.04865 1.73865 A26 1.60122 -0.00265 0.00000 -0.03374 -0.03357 1.56764 A27 1.71824 0.00068 0.00000 0.01598 0.01568 1.73393 A28 2.09697 -0.00021 0.00000 -0.00585 -0.00549 2.09148 A29 2.10515 -0.00001 0.00000 -0.00003 -0.00106 2.10409 A30 2.02994 0.00001 0.00000 -0.00552 -0.00550 2.02444 D1 1.34816 -0.00483 0.00000 -0.09142 -0.09146 1.25670 D2 -1.54792 -0.00222 0.00000 -0.04288 -0.04296 -1.59088 D3 -3.11897 -0.00246 0.00000 -0.04113 -0.04112 3.12310 D4 0.26813 0.00014 0.00000 0.00741 0.00739 0.27552 D5 -0.32782 -0.00314 0.00000 -0.07997 -0.07991 -0.40772 D6 3.05929 -0.00054 0.00000 -0.03143 -0.03140 3.02789 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10563 0.00037 0.00000 0.00604 0.00657 -2.09906 D9 2.13689 0.00076 0.00000 0.01604 0.01681 2.15369 D10 -2.13689 -0.00076 0.00000 -0.01604 -0.01681 -2.15369 D11 2.04067 -0.00040 0.00000 -0.01000 -0.01023 2.03043 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10563 -0.00037 0.00000 -0.00604 -0.00657 2.09906 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04067 0.00040 0.00000 0.01000 0.01023 -2.03043 D16 -1.34772 0.00472 0.00000 0.09113 0.09116 -1.25656 D17 3.06996 0.00390 0.00000 0.06814 0.06809 3.13805 D18 0.31772 0.00324 0.00000 0.08363 0.08359 0.40131 D19 1.54823 0.00211 0.00000 0.04250 0.04256 1.59079 D20 -0.31728 0.00129 0.00000 0.01951 0.01948 -0.29779 D21 -3.06951 0.00063 0.00000 0.03501 0.03499 -3.03452 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09971 -0.00032 0.00000 -0.00376 -0.00415 2.09555 D24 -2.14913 -0.00056 0.00000 -0.01206 -0.01221 -2.16133 D25 2.14913 0.00056 0.00000 0.01206 0.01221 2.16133 D26 -2.03435 0.00024 0.00000 0.00831 0.00805 -2.02630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09971 0.00032 0.00000 0.00376 0.00415 -2.09555 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03435 -0.00024 0.00000 -0.00831 -0.00805 2.02630 D31 1.34772 -0.00472 0.00000 -0.09113 -0.09116 1.25656 D32 -1.54823 -0.00211 0.00000 -0.04250 -0.04256 -1.59079 D33 -0.31772 -0.00324 0.00000 -0.08363 -0.08359 -0.40131 D34 3.06951 -0.00063 0.00000 -0.03501 -0.03499 3.03452 D35 -3.06996 -0.00390 0.00000 -0.06814 -0.06809 -3.13805 D36 0.31728 -0.00129 0.00000 -0.01951 -0.01948 0.29779 D37 -1.34816 0.00483 0.00000 0.09142 0.09146 -1.25670 D38 0.32782 0.00314 0.00000 0.07997 0.07991 0.40772 D39 3.11897 0.00246 0.00000 0.04113 0.04112 -3.12310 D40 1.54792 0.00222 0.00000 0.04288 0.04296 1.59088 D41 -3.05929 0.00054 0.00000 0.03143 0.03140 -3.02789 D42 -0.26813 -0.00014 0.00000 -0.00741 -0.00739 -0.27552 Item Value Threshold Converged? Maximum Force 0.007904 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.122936 0.001800 NO RMS Displacement 0.050596 0.001200 NO Predicted change in Energy=-6.619174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573597 2.506082 -0.275689 2 6 0 1.310112 1.344899 -0.228283 3 6 0 0.851865 0.156022 -0.745812 4 6 0 -0.741838 -0.341389 0.799614 5 6 0 -0.604981 0.747179 1.628798 6 6 0 -1.019446 2.008877 1.269097 7 1 0 0.955466 3.411807 0.153227 8 1 0 2.136113 1.305604 0.460350 9 1 0 0.077760 0.663171 2.456351 10 1 0 -1.778579 2.128153 0.519659 11 1 0 -0.881603 2.838439 1.934648 12 1 0 -0.190277 2.623878 -1.020530 13 1 0 1.453176 -0.730538 -0.695122 14 1 0 0.096863 0.164137 -1.508932 15 1 0 -1.484605 -0.329456 0.024630 16 1 0 -0.410877 -1.312328 1.112464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375881 0.000000 3 C 2.412723 1.375230 0.000000 4 C 3.315831 2.847918 2.275005 0.000000 5 C 2.847781 2.733789 2.847918 1.375230 0.000000 6 C 2.274063 2.847781 3.315831 2.412723 1.375881 7 H 1.072441 2.131533 3.379222 4.169549 3.422360 8 H 2.103416 1.076121 2.103726 3.333210 3.031617 9 H 3.332599 3.031617 3.333210 2.103726 1.076121 10 H 2.511601 3.273059 3.522776 2.692925 2.124761 11 H 2.667144 3.422360 4.169549 3.379222 2.131533 12 H 1.073390 2.124761 2.692925 3.522776 3.273059 13 H 3.380132 2.132099 1.072443 2.683982 3.438061 14 H 2.689400 2.122789 1.073519 2.507660 3.267701 15 H 3.516626 3.267701 2.507660 1.073519 2.122789 16 H 4.180480 3.438061 2.683982 1.072443 2.132099 6 7 8 9 10 6 C 0.000000 7 H 2.667144 0.000000 8 H 3.332599 2.433997 0.000000 9 H 2.103416 3.691849 2.938292 0.000000 10 H 1.073390 3.042539 4.000614 3.056622 0.000000 11 H 1.072441 2.622410 3.691849 2.433997 1.819687 12 H 2.511601 1.819687 3.056622 4.000614 2.267295 13 H 4.180480 4.257515 2.438728 3.710253 4.482415 14 H 3.516626 3.747977 3.056069 3.996607 3.389664 15 H 2.689400 4.468504 3.996607 3.056069 2.524146 16 H 3.380132 5.010437 3.710253 2.438728 3.749524 11 12 13 14 15 11 H 0.000000 12 H 3.042539 0.000000 13 H 5.010437 3.749524 0.000000 14 H 4.468504 2.524146 1.817227 0.000000 15 H 3.747977 3.389664 3.051141 2.257540 0.000000 16 H 4.257515 4.482415 2.660928 3.051141 1.817227 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717512 0.987551 1.137032 2 6 0 -0.385272 0.197564 1.366894 3 6 0 -0.385272 -1.158399 1.137502 4 6 0 -0.385272 -1.158399 -1.137502 5 6 0 -0.385272 0.197564 -1.366894 6 6 0 0.717512 0.987551 -1.137032 7 1 0 0.676546 2.044960 1.311205 8 1 0 -1.337774 0.687790 1.469146 9 1 0 -1.337774 0.687790 -1.469146 10 1 0 1.697207 0.548970 -1.133648 11 1 0 0.676546 2.044960 -1.311205 12 1 0 1.697207 0.548970 1.133648 13 1 0 -1.261549 -1.745798 1.330464 14 1 0 0.543769 -1.696218 1.128770 15 1 0 0.543769 -1.696218 -1.128770 16 1 0 -1.261549 -1.745798 -1.330464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5084693 3.5837931 2.3181457 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9304319365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003363 Ang= -0.39 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.599075047 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006017320 -0.003823736 0.009296382 2 6 0.002843450 0.002818183 -0.008334824 3 6 -0.006427602 -0.001983177 0.008211342 4 6 0.008303550 0.002614566 -0.006073573 5 6 -0.008743252 -0.000798145 0.002900892 6 6 0.009907648 0.001146609 -0.006146187 7 1 -0.000122221 0.000178966 -0.000103513 8 1 0.001485245 0.000511068 -0.002113146 9 1 -0.002140220 -0.000620477 0.001402496 10 1 -0.001594848 -0.000229716 0.001850742 11 1 -0.000155605 0.000168547 -0.000071141 12 1 0.001802262 0.000830557 -0.001443462 13 1 -0.000416884 -0.000402163 0.000953426 14 1 0.001918028 0.000330026 -0.001680654 15 1 -0.001665123 -0.000788312 0.001793956 16 1 0.001022891 0.000047205 -0.000442735 ------------------------------------------------------------------- Cartesian Forces: Max 0.009907648 RMS 0.003852977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003765646 RMS 0.001189779 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06703 0.00598 0.01475 0.01552 0.02015 Eigenvalues --- 0.02258 0.03841 0.04771 0.05169 0.05173 Eigenvalues --- 0.05959 0.06285 0.06307 0.06511 0.06887 Eigenvalues --- 0.07100 0.07899 0.08070 0.08188 0.08200 Eigenvalues --- 0.08832 0.09207 0.11534 0.14908 0.15332 Eigenvalues --- 0.15352 0.18780 0.21973 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36442 0.39471 0.39932 Eigenvalues --- 0.41517 0.451821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.63200 -0.60263 -0.12550 -0.12550 0.11775 D3 R10 R5 A10 A16 1 -0.11775 0.11387 0.11387 0.11355 0.11355 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04688 -0.12550 0.00033 -0.06703 2 R2 -0.62006 0.63200 0.00000 0.00598 3 R3 0.00300 0.00012 -0.01072 0.01475 4 R4 0.00249 0.00011 0.00000 0.01552 5 R5 -0.04701 0.11387 0.00000 0.02015 6 R6 0.00000 -0.00267 0.00090 0.02258 7 R7 0.61816 -0.60263 0.00000 0.03841 8 R8 -0.00302 0.00162 0.00215 0.04771 9 R9 -0.00251 -0.00061 0.00000 0.05169 10 R10 -0.04701 0.11387 -0.00044 0.05173 11 R11 -0.00251 -0.00061 0.00000 0.05959 12 R12 -0.00302 0.00162 0.00000 0.06285 13 R13 0.04688 -0.12550 0.00030 0.06307 14 R14 0.00000 -0.00267 -0.00002 0.06511 15 R15 0.00249 0.00011 0.00000 0.06887 16 R16 0.00300 0.00012 -0.00061 0.07100 17 A1 0.11798 -0.11172 0.00000 0.07899 18 A2 -0.02064 0.02087 0.00006 0.08070 19 A3 -0.01350 0.01616 0.00000 0.08188 20 A4 -0.00318 0.01158 -0.00080 0.08200 21 A5 0.00908 -0.00860 0.00000 0.08832 22 A6 -0.01399 0.00520 -0.00014 0.09207 23 A7 -0.00008 0.01052 0.00038 0.11534 24 A8 -0.00768 -0.00087 0.00000 0.14908 25 A9 0.00769 -0.01080 0.00000 0.15332 26 A10 -0.11747 0.11355 -0.00007 0.15352 27 A11 0.02232 -0.02311 0.00000 0.18780 28 A12 0.01344 -0.01638 0.00013 0.21973 29 A13 0.00320 -0.01724 0.00000 0.36030 30 A14 -0.00991 0.00926 0.00000 0.36030 31 A15 0.01436 -0.00313 0.00002 0.36032 32 A16 -0.11747 0.11355 -0.00027 0.36036 33 A17 -0.00991 0.00926 0.00025 0.36058 34 A18 0.00320 -0.01724 0.00000 0.36058 35 A19 0.01344 -0.01638 0.00000 0.36058 36 A20 0.02232 -0.02311 0.00004 0.36061 37 A21 0.01436 -0.00313 0.00000 0.36369 38 A22 -0.00008 0.01052 -0.00035 0.36442 39 A23 0.00769 -0.01080 0.00000 0.39471 40 A24 -0.00768 -0.00087 0.00077 0.39932 41 A25 0.11798 -0.11172 0.00000 0.41517 42 A26 0.00908 -0.00860 -0.00130 0.45182 43 A27 -0.00318 0.01158 0.000001000.00000 44 A28 -0.01350 0.01616 0.000001000.00000 45 A29 -0.02064 0.02087 0.000001000.00000 46 A30 -0.01399 0.00520 0.000001000.00000 47 D1 0.06087 -0.06456 0.000001000.00000 48 D2 0.05994 -0.05816 0.000001000.00000 49 D3 0.12853 -0.11775 0.000001000.00000 50 D4 0.12759 -0.11134 0.000001000.00000 51 D5 -0.01659 0.00804 0.000001000.00000 52 D6 -0.01753 0.01444 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00076 -0.00415 0.000001000.00000 55 D9 0.01357 -0.00877 0.000001000.00000 56 D10 -0.01357 0.00877 0.000001000.00000 57 D11 -0.01281 0.00462 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00076 0.00415 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01281 -0.00462 0.000001000.00000 62 D16 0.06181 -0.05282 0.000001000.00000 63 D17 0.12944 -0.10035 0.000001000.00000 64 D18 -0.01582 0.02111 0.000001000.00000 65 D19 0.06031 -0.05765 0.000001000.00000 66 D20 0.12794 -0.10518 0.000001000.00000 67 D21 -0.01733 0.01628 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00139 -0.00485 0.000001000.00000 70 D24 0.01432 -0.00758 0.000001000.00000 71 D25 -0.01432 0.00758 0.000001000.00000 72 D26 -0.01293 0.00273 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00139 0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01293 -0.00273 0.000001000.00000 77 D31 -0.06181 0.05282 0.000001000.00000 78 D32 -0.06031 0.05765 0.000001000.00000 79 D33 0.01582 -0.02111 0.000001000.00000 80 D34 0.01733 -0.01628 0.000001000.00000 81 D35 -0.12944 0.10035 0.000001000.00000 82 D36 -0.12794 0.10518 0.000001000.00000 83 D37 -0.06087 0.06456 0.000001000.00000 84 D38 0.01659 -0.00804 0.000001000.00000 85 D39 -0.12853 0.11775 0.000001000.00000 86 D40 -0.05994 0.05816 0.000001000.00000 87 D41 0.01753 -0.01444 0.000001000.00000 88 D42 -0.12759 0.11134 0.000001000.00000 RFO step: Lambda0=1.615864298D-06 Lambda=-5.74930552D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.04403804 RMS(Int)= 0.00168938 Iteration 2 RMS(Cart)= 0.00247240 RMS(Int)= 0.00046662 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00046660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046660 ClnCor: largest displacement from symmetrization is 7.95D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60004 -0.00087 0.00000 0.00531 0.00532 2.60536 R2 4.29736 -0.00328 0.00000 -0.18937 -0.18934 4.10801 R3 2.02662 0.00007 0.00000 0.00099 0.00099 2.02761 R4 2.02841 -0.00019 0.00000 -0.00052 -0.00052 2.02789 R5 2.59881 -0.00003 0.00000 0.00540 0.00540 2.60421 R6 2.03357 -0.00023 0.00000 0.00016 0.00016 2.03373 R7 4.29914 -0.00377 0.00000 -0.19452 -0.19455 4.10458 R8 2.02662 0.00014 0.00000 0.00086 0.00086 2.02748 R9 2.02866 -0.00015 0.00000 -0.00088 -0.00088 2.02778 R10 2.59881 -0.00003 0.00000 0.00540 0.00540 2.60421 R11 2.02866 -0.00015 0.00000 -0.00088 -0.00088 2.02778 R12 2.02662 0.00014 0.00000 0.00086 0.00086 2.02748 R13 2.60004 -0.00087 0.00000 0.00531 0.00532 2.60536 R14 2.03357 -0.00023 0.00000 0.00016 0.00016 2.03373 R15 2.02841 -0.00019 0.00000 -0.00052 -0.00052 2.02789 R16 2.02662 0.00007 0.00000 0.00099 0.00099 2.02761 A1 1.73865 0.00135 0.00000 0.05401 0.05361 1.79226 A2 2.10409 -0.00014 0.00000 -0.00521 -0.00714 2.09694 A3 2.09148 -0.00036 0.00000 -0.01131 -0.01202 2.07946 A4 1.73393 0.00058 0.00000 0.02531 0.02520 1.75912 A5 1.56764 -0.00026 0.00000 -0.00591 -0.00548 1.56216 A6 2.02444 -0.00016 0.00000 -0.01222 -0.01281 2.01163 A7 2.13916 -0.00025 0.00000 -0.01441 -0.01504 2.12413 A8 2.05302 -0.00005 0.00000 0.00019 -0.00025 2.05277 A9 2.05445 -0.00010 0.00000 0.00002 -0.00042 2.05403 A10 1.73838 0.00139 0.00000 0.05503 0.05465 1.79304 A11 2.10602 -0.00017 0.00000 -0.00673 -0.00768 2.09834 A12 2.08901 -0.00032 0.00000 -0.00892 -0.00960 2.07941 A13 1.75171 -0.00004 0.00000 0.00445 0.00454 1.75625 A14 1.56266 -0.00018 0.00000 -0.00154 -0.00124 1.56142 A15 2.01993 0.00001 0.00000 -0.00802 -0.00842 2.01150 A16 1.73838 0.00139 0.00000 0.05503 0.05465 1.79304 A17 1.56266 -0.00018 0.00000 -0.00154 -0.00124 1.56142 A18 1.75171 -0.00004 0.00000 0.00445 0.00454 1.75625 A19 2.08901 -0.00032 0.00000 -0.00892 -0.00960 2.07941 A20 2.10602 -0.00017 0.00000 -0.00673 -0.00768 2.09834 A21 2.01993 0.00001 0.00000 -0.00802 -0.00842 2.01150 A22 2.13916 -0.00025 0.00000 -0.01441 -0.01504 2.12413 A23 2.05445 -0.00010 0.00000 0.00002 -0.00042 2.05403 A24 2.05302 -0.00005 0.00000 0.00019 -0.00025 2.05277 A25 1.73865 0.00135 0.00000 0.05401 0.05361 1.79226 A26 1.56764 -0.00026 0.00000 -0.00591 -0.00548 1.56216 A27 1.73393 0.00058 0.00000 0.02531 0.02520 1.75912 A28 2.09148 -0.00036 0.00000 -0.01131 -0.01202 2.07946 A29 2.10409 -0.00014 0.00000 -0.00521 -0.00714 2.09694 A30 2.02444 -0.00016 0.00000 -0.01222 -0.01281 2.01163 D1 1.25670 -0.00262 0.00000 -0.10235 -0.10248 1.15421 D2 -1.59088 -0.00105 0.00000 -0.04671 -0.04682 -1.63770 D3 3.12310 -0.00106 0.00000 -0.03734 -0.03766 3.08544 D4 0.27552 0.00051 0.00000 0.01830 0.01800 0.29353 D5 -0.40772 -0.00303 0.00000 -0.12484 -0.12453 -0.53226 D6 3.02789 -0.00146 0.00000 -0.06921 -0.06887 2.95901 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09906 0.00029 0.00000 0.00753 0.00781 -2.09125 D9 2.15369 0.00045 0.00000 0.01905 0.01991 2.17360 D10 -2.15369 -0.00045 0.00000 -0.01905 -0.01991 -2.17360 D11 2.03043 -0.00016 0.00000 -0.01152 -0.01210 2.01833 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09906 -0.00029 0.00000 -0.00753 -0.00781 2.09125 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03043 0.00016 0.00000 0.01152 0.01210 -2.01833 D16 -1.25656 0.00260 0.00000 0.10181 0.10195 -1.15461 D17 3.13805 0.00177 0.00000 0.06147 0.06170 -3.08344 D18 0.40131 0.00313 0.00000 0.13035 0.13011 0.53143 D19 1.59079 0.00103 0.00000 0.04616 0.04627 1.63707 D20 -0.29779 0.00020 0.00000 0.00582 0.00602 -0.29177 D21 -3.03452 0.00156 0.00000 0.07470 0.07444 -2.96008 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09555 -0.00024 0.00000 -0.00450 -0.00445 2.09110 D24 -2.16133 -0.00027 0.00000 -0.01263 -0.01293 -2.17427 D25 2.16133 0.00027 0.00000 0.01263 0.01293 2.17427 D26 -2.02630 0.00003 0.00000 0.00813 0.00848 -2.01782 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09555 0.00024 0.00000 0.00450 0.00445 -2.09110 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02630 -0.00003 0.00000 -0.00813 -0.00848 2.01782 D31 1.25656 -0.00260 0.00000 -0.10181 -0.10195 1.15461 D32 -1.59079 -0.00103 0.00000 -0.04616 -0.04627 -1.63707 D33 -0.40131 -0.00313 0.00000 -0.13035 -0.13011 -0.53143 D34 3.03452 -0.00156 0.00000 -0.07470 -0.07444 2.96008 D35 -3.13805 -0.00177 0.00000 -0.06147 -0.06170 3.08344 D36 0.29779 -0.00020 0.00000 -0.00582 -0.00602 0.29177 D37 -1.25670 0.00262 0.00000 0.10235 0.10248 -1.15421 D38 0.40772 0.00303 0.00000 0.12484 0.12453 0.53226 D39 -3.12310 0.00106 0.00000 0.03734 0.03766 -3.08544 D40 1.59088 0.00105 0.00000 0.04671 0.04682 1.63770 D41 -3.02789 0.00146 0.00000 0.06921 0.06887 -2.95901 D42 -0.27552 -0.00051 0.00000 -0.01830 -0.01800 -0.29353 Item Value Threshold Converged? Maximum Force 0.003766 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.151895 0.001800 NO RMS Displacement 0.044031 0.001200 NO Predicted change in Energy=-3.526007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544671 2.492766 -0.236056 2 6 0 1.316576 1.350547 -0.253483 3 6 0 0.819640 0.147472 -0.706017 4 6 0 -0.701941 -0.327429 0.769472 5 6 0 -0.630575 0.742822 1.634685 6 6 0 -0.978182 2.017469 1.240667 7 1 0 0.940023 3.404167 0.169283 8 1 0 2.185196 1.325738 0.381420 9 1 0 -0.002619 0.642899 2.502962 10 1 0 -1.733471 2.144417 0.489005 11 1 0 -0.864268 2.841030 1.918918 12 1 0 -0.223599 2.615663 -0.975131 13 1 0 1.423516 -0.738123 -0.659537 14 1 0 0.065252 0.147566 -1.469134 15 1 0 -1.442237 -0.322937 -0.007310 16 1 0 -0.375235 -1.299531 1.084726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378697 0.000000 3 C 2.407671 1.378087 0.000000 4 C 3.243244 2.817171 2.172052 0.000000 5 C 2.818364 2.779551 2.817171 1.378087 0.000000 6 C 2.173867 2.818364 3.243244 2.407671 1.378697 7 H 1.072965 2.130229 3.374419 4.120811 3.420079 8 H 2.105838 1.076206 2.106080 3.349493 3.136722 9 H 3.350187 3.136722 3.349493 2.106080 1.076206 10 H 2.415987 3.237947 3.454598 2.693091 2.119772 11 H 2.598135 3.420079 4.120811 3.374419 2.130229 12 H 1.073114 2.119772 2.693091 3.454598 3.237947 13 H 3.374959 2.130460 1.072895 2.593898 3.417008 14 H 2.692637 2.119147 1.073056 2.413620 3.236077 15 H 3.453739 3.236077 2.413620 1.073056 2.119147 16 H 4.119734 3.417008 2.593898 1.072895 2.130460 6 7 8 9 10 6 C 0.000000 7 H 2.598135 0.000000 8 H 3.350187 2.432144 0.000000 9 H 2.105838 3.736206 3.123098 0.000000 10 H 1.073114 2.972670 4.004717 3.050644 0.000000 11 H 1.072965 2.575620 3.736206 2.432144 1.812577 12 H 2.415987 1.812577 3.050644 4.004717 2.155338 13 H 4.119734 4.251973 2.433777 3.733963 4.426596 14 H 3.453739 3.749012 3.050705 4.003437 3.325226 15 H 2.692637 4.426924 4.003437 3.050705 2.533571 16 H 3.374959 4.969177 3.733963 2.433777 3.749729 11 12 13 14 15 11 H 0.000000 12 H 2.972670 0.000000 13 H 4.969177 3.749729 0.000000 14 H 4.426924 2.533571 1.812394 0.000000 15 H 3.749012 3.325226 2.968218 2.151935 0.000000 16 H 4.251973 4.426596 2.567711 2.968218 1.812394 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375191 1.158060 1.086933 2 6 0 -0.375191 -0.186965 1.389775 3 6 0 0.696986 -0.997704 1.086026 4 6 0 0.696986 -0.997704 -1.086026 5 6 0 -0.375191 -0.186965 -1.389775 6 6 0 -0.375191 1.158060 -1.086933 7 1 0 -1.243416 1.755627 1.287810 8 1 0 -1.326664 -0.659629 1.561549 9 1 0 -1.326664 -0.659629 -1.561549 10 1 0 0.555802 1.691671 -1.077669 11 1 0 -1.243416 1.755627 -1.287810 12 1 0 0.555802 1.691671 1.077669 13 1 0 0.650641 -2.051183 1.283855 14 1 0 1.684011 -0.576835 1.075967 15 1 0 1.684011 -0.576835 -1.075967 16 1 0 0.650641 -2.051183 -1.283855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451712 3.7103207 2.3668529 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5409370779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.892553 0.000000 0.000000 -0.450943 Ang= -53.61 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602317742 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002497489 -0.000649478 0.003330822 2 6 0.000900777 0.000868455 -0.001489009 3 6 -0.002619271 -0.001655443 0.003072961 4 6 0.003383268 0.000218011 -0.002747749 5 6 -0.001666505 0.000067180 0.001000504 6 6 0.003322786 0.001167089 -0.002313145 7 1 0.000162631 0.000329966 -0.000092434 8 1 0.000453910 0.000130841 -0.000750931 9 1 -0.000746368 -0.000243778 0.000412987 10 1 -0.001967835 -0.000144463 0.001626965 11 1 -0.000186039 0.000221142 0.000245674 12 1 0.001556258 0.000955442 -0.001790377 13 1 0.000406511 -0.000150986 -0.000296217 14 1 0.001698947 0.000190639 -0.002045203 15 1 -0.001973440 -0.000955551 0.001515941 16 1 -0.000228142 -0.000349068 0.000319211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383268 RMS 0.001519775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745575 RMS 0.000689411 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06705 0.00596 0.01449 0.01583 0.02047 Eigenvalues --- 0.02300 0.04025 0.04657 0.04932 0.05193 Eigenvalues --- 0.06233 0.06326 0.06382 0.06433 0.06593 Eigenvalues --- 0.07193 0.07863 0.08186 0.08320 0.08359 Eigenvalues --- 0.08779 0.09670 0.11925 0.15080 0.15080 Eigenvalues --- 0.15727 0.19155 0.21902 0.36030 0.36030 Eigenvalues --- 0.36032 0.36037 0.36058 0.36058 0.36059 Eigenvalues --- 0.36062 0.36369 0.36442 0.39421 0.39905 Eigenvalues --- 0.41535 0.452141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.63469 -0.60419 -0.12509 -0.12509 0.11582 D3 R10 R5 A10 A16 1 -0.11582 0.11343 0.11343 0.11171 0.11171 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04656 -0.12509 -0.00003 -0.06705 2 R2 -0.61977 0.63469 0.00000 0.00596 3 R3 0.00301 0.00011 0.00000 0.01449 4 R4 0.00250 0.00011 -0.00298 0.01583 5 R5 -0.04657 0.11343 0.00000 0.02047 6 R6 0.00000 -0.00265 0.00019 0.02300 7 R7 0.61949 -0.60419 0.00000 0.04025 8 R8 -0.00301 0.00161 0.00065 0.04657 9 R9 -0.00250 -0.00061 0.00073 0.04932 10 R10 -0.04657 0.11343 0.00000 0.05193 11 R11 -0.00250 -0.00061 0.00030 0.06233 12 R12 -0.00301 0.00161 0.00000 0.06326 13 R13 0.04656 -0.12509 0.00000 0.06382 14 R14 0.00000 -0.00265 0.00089 0.06433 15 R15 0.00250 0.00011 0.00000 0.06593 16 R16 0.00301 0.00011 0.00348 0.07193 17 A1 0.11792 -0.11142 0.00000 0.07863 18 A2 -0.02633 0.02440 0.00051 0.08186 19 A3 -0.01716 0.01917 0.00000 0.08320 20 A4 -0.00256 0.01191 -0.00222 0.08359 21 A5 0.00990 -0.00897 0.00000 0.08779 22 A6 -0.01604 0.00798 0.00005 0.09670 23 A7 -0.00001 0.01162 -0.00195 0.11925 24 A8 -0.00692 -0.00192 -0.00014 0.15080 25 A9 0.00691 -0.01110 0.00000 0.15080 26 A10 -0.11787 0.11171 0.00000 0.15727 27 A11 0.02614 -0.02580 0.00000 0.19155 28 A12 0.01707 -0.01908 0.00201 0.21902 29 A13 0.00263 -0.01536 0.00000 0.36030 30 A14 -0.00994 0.00909 0.00000 0.36030 31 A15 0.01594 -0.00482 0.00009 0.36032 32 A16 -0.11787 0.11171 0.00047 0.36037 33 A17 -0.00994 0.00909 0.00000 0.36058 34 A18 0.00263 -0.01536 0.00000 0.36058 35 A19 0.01707 -0.01908 0.00041 0.36059 36 A20 0.02614 -0.02580 0.00044 0.36062 37 A21 0.01594 -0.00482 0.00000 0.36369 38 A22 -0.00001 0.01162 -0.00018 0.36442 39 A23 0.00691 -0.01110 0.00000 0.39421 40 A24 -0.00692 -0.00192 0.00054 0.39905 41 A25 0.11792 -0.11142 0.00000 0.41535 42 A26 0.00990 -0.00897 0.00223 0.45214 43 A27 -0.00256 0.01191 0.000001000.00000 44 A28 -0.01716 0.01917 0.000001000.00000 45 A29 -0.02633 0.02440 0.000001000.00000 46 A30 -0.01604 0.00798 0.000001000.00000 47 D1 0.06008 -0.06324 0.000001000.00000 48 D2 0.05880 -0.05642 0.000001000.00000 49 D3 0.12799 -0.11582 0.000001000.00000 50 D4 0.12671 -0.10899 0.000001000.00000 51 D5 -0.01589 0.00723 0.000001000.00000 52 D6 -0.01717 0.01405 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00114 -0.00423 0.000001000.00000 55 D9 0.01567 -0.01150 0.000001000.00000 56 D10 -0.01567 0.01150 0.000001000.00000 57 D11 -0.01454 0.00727 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00114 0.00423 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01454 -0.00727 0.000001000.00000 62 D16 0.06019 -0.05056 0.000001000.00000 63 D17 0.12820 -0.09852 0.000001000.00000 64 D18 -0.01581 0.02023 0.000001000.00000 65 D19 0.05882 -0.05563 0.000001000.00000 66 D20 0.12684 -0.10359 0.000001000.00000 67 D21 -0.01718 0.01516 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00109 -0.00411 0.000001000.00000 70 D24 0.01555 -0.00841 0.000001000.00000 71 D25 -0.01555 0.00841 0.000001000.00000 72 D26 -0.01446 0.00429 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00109 0.00411 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01446 -0.00429 0.000001000.00000 77 D31 -0.06019 0.05056 0.000001000.00000 78 D32 -0.05882 0.05563 0.000001000.00000 79 D33 0.01581 -0.02023 0.000001000.00000 80 D34 0.01718 -0.01516 0.000001000.00000 81 D35 -0.12820 0.09852 0.000001000.00000 82 D36 -0.12684 0.10359 0.000001000.00000 83 D37 -0.06008 0.06324 0.000001000.00000 84 D38 0.01589 -0.00723 0.000001000.00000 85 D39 -0.12799 0.11582 0.000001000.00000 86 D40 -0.05880 0.05642 0.000001000.00000 87 D41 0.01717 -0.01405 0.000001000.00000 88 D42 -0.12671 0.10899 0.000001000.00000 RFO step: Lambda0=1.400090630D-08 Lambda=-8.57614696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01163533 RMS(Int)= 0.00025302 Iteration 2 RMS(Cart)= 0.00022642 RMS(Int)= 0.00016434 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016434 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60536 0.00096 0.00000 0.00493 0.00493 2.61029 R2 4.10801 -0.00010 0.00000 -0.04776 -0.04776 4.06026 R3 2.02761 0.00031 0.00000 0.00136 0.00136 2.02897 R4 2.02789 0.00023 0.00000 0.00093 0.00093 2.02882 R5 2.60421 0.00140 0.00000 0.00618 0.00617 2.61038 R6 2.03373 -0.00008 0.00000 0.00007 0.00007 2.03380 R7 4.10458 0.00019 0.00000 -0.04712 -0.04713 4.05745 R8 2.02748 0.00034 0.00000 0.00137 0.00137 2.02885 R9 2.02778 0.00026 0.00000 0.00091 0.00091 2.02869 R10 2.60421 0.00140 0.00000 0.00618 0.00617 2.61038 R11 2.02778 0.00026 0.00000 0.00091 0.00091 2.02869 R12 2.02748 0.00034 0.00000 0.00137 0.00137 2.02885 R13 2.60536 0.00096 0.00000 0.00493 0.00493 2.61029 R14 2.03373 -0.00008 0.00000 0.00007 0.00007 2.03380 R15 2.02789 0.00023 0.00000 0.00093 0.00093 2.02882 R16 2.02761 0.00031 0.00000 0.00136 0.00136 2.02897 A1 1.79226 -0.00027 0.00000 0.01150 0.01144 1.80370 A2 2.09694 -0.00002 0.00000 -0.00610 -0.00636 2.09058 A3 2.07946 -0.00034 0.00000 -0.00576 -0.00621 2.07325 A4 1.75912 0.00007 0.00000 0.00928 0.00937 1.76849 A5 1.56216 0.00169 0.00000 0.02533 0.02536 1.58752 A6 2.01163 -0.00029 0.00000 -0.00920 -0.00962 2.00201 A7 2.12413 0.00098 0.00000 0.00115 0.00107 2.12520 A8 2.05277 -0.00043 0.00000 -0.00204 -0.00204 2.05073 A9 2.05403 -0.00056 0.00000 -0.00299 -0.00298 2.05105 A10 1.79304 -0.00037 0.00000 0.01127 0.01120 1.80424 A11 2.09834 -0.00011 0.00000 -0.00766 -0.00793 2.09041 A12 2.07941 -0.00033 0.00000 -0.00549 -0.00599 2.07341 A13 1.75625 0.00027 0.00000 0.00917 0.00928 1.76553 A14 1.56142 0.00175 0.00000 0.02787 0.02789 1.58931 A15 2.01150 -0.00027 0.00000 -0.00863 -0.00911 2.00240 A16 1.79304 -0.00037 0.00000 0.01127 0.01120 1.80424 A17 1.56142 0.00175 0.00000 0.02787 0.02789 1.58931 A18 1.75625 0.00027 0.00000 0.00917 0.00928 1.76553 A19 2.07941 -0.00033 0.00000 -0.00549 -0.00599 2.07341 A20 2.09834 -0.00011 0.00000 -0.00766 -0.00793 2.09041 A21 2.01150 -0.00027 0.00000 -0.00863 -0.00911 2.00240 A22 2.12413 0.00098 0.00000 0.00115 0.00107 2.12520 A23 2.05403 -0.00056 0.00000 -0.00299 -0.00298 2.05105 A24 2.05277 -0.00043 0.00000 -0.00204 -0.00204 2.05073 A25 1.79226 -0.00027 0.00000 0.01150 0.01144 1.80370 A26 1.56216 0.00169 0.00000 0.02533 0.02536 1.58752 A27 1.75912 0.00007 0.00000 0.00928 0.00937 1.76849 A28 2.07946 -0.00034 0.00000 -0.00576 -0.00621 2.07325 A29 2.09694 -0.00002 0.00000 -0.00610 -0.00636 2.09058 A30 2.01163 -0.00029 0.00000 -0.00920 -0.00962 2.00201 D1 1.15421 0.00018 0.00000 -0.02399 -0.02404 1.13017 D2 -1.63770 0.00034 0.00000 -0.01087 -0.01089 -1.64859 D3 3.08544 0.00006 0.00000 -0.00714 -0.00726 3.07818 D4 0.29353 0.00022 0.00000 0.00599 0.00589 0.29942 D5 -0.53226 -0.00156 0.00000 -0.05899 -0.05889 -0.59115 D6 2.95901 -0.00139 0.00000 -0.04587 -0.04574 2.91328 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09125 -0.00005 0.00000 -0.00187 -0.00196 -2.09321 D9 2.17360 -0.00010 0.00000 0.00151 0.00143 2.17503 D10 -2.17360 0.00010 0.00000 -0.00151 -0.00143 -2.17503 D11 2.01833 0.00006 0.00000 -0.00339 -0.00339 2.01494 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09125 0.00005 0.00000 0.00187 0.00196 2.09321 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01833 -0.00006 0.00000 0.00339 0.00339 -2.01494 D16 -1.15461 -0.00013 0.00000 0.02412 0.02416 -1.13045 D17 -3.08344 -0.00015 0.00000 0.00826 0.00839 -3.07505 D18 0.53143 0.00162 0.00000 0.06206 0.06195 0.59337 D19 1.63707 -0.00027 0.00000 0.01116 0.01119 1.64825 D20 -0.29177 -0.00029 0.00000 -0.00470 -0.00458 -0.29635 D21 -2.96008 0.00148 0.00000 0.04910 0.04897 -2.91111 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09110 0.00006 0.00000 0.00277 0.00288 2.09398 D24 -2.17427 0.00016 0.00000 0.00037 0.00047 -2.17380 D25 2.17427 -0.00016 0.00000 -0.00037 -0.00047 2.17380 D26 -2.01782 -0.00010 0.00000 0.00241 0.00241 -2.01541 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09110 -0.00006 0.00000 -0.00277 -0.00288 -2.09398 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01782 0.00010 0.00000 -0.00241 -0.00241 2.01541 D31 1.15461 0.00013 0.00000 -0.02412 -0.02416 1.13045 D32 -1.63707 0.00027 0.00000 -0.01116 -0.01119 -1.64825 D33 -0.53143 -0.00162 0.00000 -0.06206 -0.06195 -0.59337 D34 2.96008 -0.00148 0.00000 -0.04910 -0.04897 2.91111 D35 3.08344 0.00015 0.00000 -0.00826 -0.00839 3.07505 D36 0.29177 0.00029 0.00000 0.00470 0.00458 0.29635 D37 -1.15421 -0.00018 0.00000 0.02399 0.02404 -1.13017 D38 0.53226 0.00156 0.00000 0.05899 0.05889 0.59115 D39 -3.08544 -0.00006 0.00000 0.00714 0.00726 -3.07818 D40 1.63770 -0.00034 0.00000 0.01087 0.01089 1.64859 D41 -2.95901 0.00139 0.00000 0.04587 0.04574 -2.91328 D42 -0.29353 -0.00022 0.00000 -0.00599 -0.00589 -0.29942 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.036166 0.001800 NO RMS Displacement 0.011690 0.001200 NO Predicted change in Energy=-4.406123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536464 2.492788 -0.225911 2 6 0 1.314371 1.351872 -0.260228 3 6 0 0.811687 0.141874 -0.697664 4 6 0 -0.692424 -0.327574 0.760884 5 6 0 -0.637441 0.742692 1.632460 6 6 0 -0.968685 2.023015 1.233645 7 1 0 0.941827 3.402785 0.174564 8 1 0 2.191880 1.329829 0.362498 9 1 0 -0.021757 0.638930 2.509080 10 1 0 -1.743919 2.152430 0.502281 11 1 0 -0.858785 2.840796 1.920631 12 1 0 -0.213611 2.630054 -0.981671 13 1 0 1.425649 -0.737763 -0.653470 14 1 0 0.079492 0.139503 -1.482757 15 1 0 -1.452468 -0.338638 0.002797 16 1 0 -0.369531 -1.298057 1.087330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381306 0.000000 3 C 2.413523 1.381354 0.000000 4 C 3.230847 2.808992 2.147113 0.000000 5 C 2.809704 2.786206 2.808992 1.381354 0.000000 6 C 2.148595 2.809704 3.230847 2.413523 1.381306 7 H 1.073682 2.129337 3.378055 4.114623 3.419890 8 H 2.106917 1.076241 2.107158 3.350359 3.156357 9 H 3.350906 3.156357 3.350359 2.107158 1.076241 10 H 2.417903 3.251992 3.466024 2.706092 2.118716 11 H 2.583693 3.419890 4.114623 3.378055 2.129337 12 H 1.073605 2.118716 2.706092 3.466024 3.251992 13 H 3.377856 2.129224 1.073622 2.579706 3.416660 14 H 2.706739 2.118807 1.073538 2.418251 3.253061 15 H 3.467727 3.253061 2.418251 1.073538 2.118807 16 H 4.112898 3.416660 2.579706 1.073622 2.129224 6 7 8 9 10 6 C 0.000000 7 H 2.583693 0.000000 8 H 3.350906 2.427982 0.000000 9 H 2.106917 3.743975 3.159959 0.000000 10 H 1.073605 2.980607 4.023273 3.046927 0.000000 11 H 1.073682 2.570366 3.743975 2.427982 1.808045 12 H 2.417903 1.808045 3.046927 4.023273 2.184509 13 H 4.112898 4.250160 2.427805 3.740587 4.442424 14 H 3.467727 3.760232 3.046970 4.024231 3.364086 15 H 2.706739 4.445267 4.024231 3.046970 2.557312 16 H 3.377856 4.964948 3.740587 2.427805 3.759931 11 12 13 14 15 11 H 0.000000 12 H 2.980607 0.000000 13 H 4.964948 3.759931 0.000000 14 H 4.445267 2.557312 1.808162 0.000000 15 H 3.760232 3.364086 2.978850 2.186868 0.000000 16 H 4.250160 4.442424 2.562613 2.978850 1.808162 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371501 1.161887 1.074298 2 6 0 -0.371501 -0.182125 1.393103 3 6 0 0.690771 -1.005294 1.073556 4 6 0 0.690771 -1.005294 -1.073556 5 6 0 -0.371501 -0.182125 -1.393103 6 6 0 -0.371501 1.161887 -1.074298 7 1 0 -1.237862 1.759999 1.285183 8 1 0 -1.323268 -0.648506 1.579980 9 1 0 -1.323268 -0.648506 -1.579980 10 1 0 0.558774 1.697512 -1.092255 11 1 0 -1.237862 1.759999 -1.285183 12 1 0 0.558774 1.697512 1.092255 13 1 0 0.631546 -2.056958 1.281306 14 1 0 1.684195 -0.598848 1.093434 15 1 0 1.684195 -0.598848 -1.093434 16 1 0 0.631546 -2.056958 -1.281306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349600 3.7389755 2.3713454 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6208084460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002991 Ang= 0.34 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602777305 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000209130 -0.000696551 0.000139151 2 6 0.000264105 0.000245460 0.000082343 3 6 -0.000576787 0.000263385 0.000691810 4 6 0.000567061 0.000620391 -0.000417388 5 6 0.000008070 0.000165549 0.000330622 6 6 0.000341936 -0.000524558 -0.000395222 7 1 0.000043212 -0.000021184 0.000322365 8 1 -0.000086813 -0.000079320 0.000250604 9 1 0.000261202 0.000029299 -0.000086868 10 1 -0.000435370 0.000132912 -0.000137305 11 1 0.000314099 0.000063362 0.000059684 12 1 -0.000179459 0.000212784 -0.000385464 13 1 0.000168653 -0.000071516 0.000110752 14 1 -0.000199852 -0.000095276 -0.000459000 15 1 -0.000411367 -0.000161292 -0.000253892 16 1 0.000130439 -0.000083443 0.000147809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696551 RMS 0.000308233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592795 RMS 0.000186261 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06708 0.00598 0.01424 0.01439 0.02054 Eigenvalues --- 0.02339 0.04105 0.04631 0.04883 0.05283 Eigenvalues --- 0.06254 0.06318 0.06464 0.06540 0.06640 Eigenvalues --- 0.07087 0.07858 0.08187 0.08298 0.08387 Eigenvalues --- 0.08730 0.09794 0.11989 0.15020 0.15027 Eigenvalues --- 0.15904 0.19258 0.21889 0.36030 0.36030 Eigenvalues --- 0.36032 0.36035 0.36058 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36442 0.39390 0.39901 Eigenvalues --- 0.41556 0.452281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.63285 -0.60812 -0.12485 -0.12485 0.11492 D3 R5 R10 A10 A16 1 -0.11492 0.11351 0.11351 0.11197 0.11197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04636 -0.12485 0.00015 -0.06708 2 R2 -0.62022 0.63285 0.00000 0.00598 3 R3 0.00301 0.00017 0.00000 0.01424 4 R4 0.00250 0.00019 -0.00049 0.01439 5 R5 -0.04637 0.11351 0.00000 0.02054 6 R6 0.00000 -0.00263 -0.00032 0.02339 7 R7 0.62011 -0.60812 0.00000 0.04105 8 R8 -0.00301 0.00167 -0.00030 0.04631 9 R9 -0.00250 -0.00053 -0.00007 0.04883 10 R10 -0.04637 0.11351 0.00000 0.05283 11 R11 -0.00250 -0.00053 -0.00095 0.06254 12 R12 -0.00301 0.00167 0.00000 0.06318 13 R13 0.04636 -0.12485 0.00000 0.06464 14 R14 0.00000 -0.00263 -0.00033 0.06540 15 R15 0.00250 0.00019 0.00000 0.06640 16 R16 0.00301 0.00017 0.00037 0.07087 17 A1 0.11788 -0.11066 0.00000 0.07858 18 A2 -0.02843 0.02564 -0.00002 0.08187 19 A3 -0.02055 0.02126 0.00000 0.08298 20 A4 -0.00168 0.01214 0.00020 0.08387 21 A5 0.00992 -0.00773 0.00000 0.08730 22 A6 -0.01731 0.00905 0.00011 0.09794 23 A7 0.00001 0.01166 -0.00051 0.11989 24 A8 -0.00660 -0.00224 -0.00006 0.15020 25 A9 0.00659 -0.01113 0.00000 0.15027 26 A10 -0.11787 0.11197 0.00000 0.15904 27 A11 0.02823 -0.02792 0.00000 0.19258 28 A12 0.02069 -0.02187 -0.00010 0.21889 29 A13 0.00161 -0.01405 0.00000 0.36030 30 A14 -0.00989 0.00982 0.00000 0.36030 31 A15 0.01728 -0.00661 0.00032 0.36032 32 A16 -0.11787 0.11197 0.00087 0.36035 33 A17 -0.00989 0.00982 0.00005 0.36058 34 A18 0.00161 -0.01405 0.00000 0.36058 35 A19 0.02069 -0.02187 0.00000 0.36058 36 A20 0.02823 -0.02792 0.00008 0.36061 37 A21 0.01728 -0.00661 0.00000 0.36369 38 A22 0.00001 0.01166 0.00020 0.36442 39 A23 0.00659 -0.01113 0.00000 0.39390 40 A24 -0.00660 -0.00224 0.00018 0.39901 41 A25 0.11788 -0.11066 0.00000 0.41556 42 A26 0.00992 -0.00773 -0.00040 0.45228 43 A27 -0.00168 0.01214 0.000001000.00000 44 A28 -0.02055 0.02126 0.000001000.00000 45 A29 -0.02843 0.02564 0.000001000.00000 46 A30 -0.01731 0.00905 0.000001000.00000 47 D1 0.05937 -0.06391 0.000001000.00000 48 D2 0.05808 -0.05618 0.000001000.00000 49 D3 0.12721 -0.11492 0.000001000.00000 50 D4 0.12592 -0.10719 0.000001000.00000 51 D5 -0.01551 0.00388 0.000001000.00000 52 D6 -0.01680 0.01160 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00018 -0.00265 0.000001000.00000 55 D9 0.01585 -0.01154 0.000001000.00000 56 D10 -0.01585 0.01154 0.000001000.00000 57 D11 -0.01567 0.00889 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00018 0.00265 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01567 -0.00889 0.000001000.00000 62 D16 0.05941 -0.04825 0.000001000.00000 63 D17 0.12728 -0.09657 0.000001000.00000 64 D18 -0.01547 0.02267 0.000001000.00000 65 D19 0.05809 -0.05422 0.000001000.00000 66 D20 0.12596 -0.10254 0.000001000.00000 67 D21 -0.01679 0.01670 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00002 -0.00219 0.000001000.00000 70 D24 0.01567 -0.00835 0.000001000.00000 71 D25 -0.01567 0.00835 0.000001000.00000 72 D26 -0.01566 0.00616 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00002 0.00219 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01566 -0.00616 0.000001000.00000 77 D31 -0.05941 0.04825 0.000001000.00000 78 D32 -0.05809 0.05422 0.000001000.00000 79 D33 0.01547 -0.02267 0.000001000.00000 80 D34 0.01679 -0.01670 0.000001000.00000 81 D35 -0.12728 0.09657 0.000001000.00000 82 D36 -0.12596 0.10254 0.000001000.00000 83 D37 -0.05937 0.06391 0.000001000.00000 84 D38 0.01551 -0.00388 0.000001000.00000 85 D39 -0.12721 0.11492 0.000001000.00000 86 D40 -0.05808 0.05618 0.000001000.00000 87 D41 0.01680 -0.01160 0.000001000.00000 88 D42 -0.12592 0.10719 0.000001000.00000 RFO step: Lambda0=3.224237705D-07 Lambda=-4.69414683D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466073 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00034 0.00000 -0.00043 -0.00043 2.60985 R2 4.06026 -0.00052 0.00000 -0.02287 -0.02287 4.03738 R3 2.02897 0.00012 0.00000 0.00048 0.00048 2.02944 R4 2.02882 0.00042 0.00000 0.00135 0.00135 2.03017 R5 2.61038 -0.00011 0.00000 -0.00036 -0.00036 2.61002 R6 2.03380 0.00008 0.00000 0.00011 0.00011 2.03391 R7 4.05745 -0.00059 0.00000 -0.01863 -0.01863 4.03882 R8 2.02885 0.00016 0.00000 0.00061 0.00061 2.02946 R9 2.02869 0.00047 0.00000 0.00150 0.00150 2.03019 R10 2.61038 -0.00011 0.00000 -0.00036 -0.00036 2.61002 R11 2.02869 0.00047 0.00000 0.00150 0.00150 2.03019 R12 2.02885 0.00016 0.00000 0.00061 0.00061 2.02946 R13 2.61029 -0.00034 0.00000 -0.00043 -0.00043 2.60985 R14 2.03380 0.00008 0.00000 0.00011 0.00011 2.03391 R15 2.02882 0.00042 0.00000 0.00135 0.00135 2.03017 R16 2.02897 0.00012 0.00000 0.00048 0.00048 2.02944 A1 1.80370 -0.00007 0.00000 0.00156 0.00156 1.80525 A2 2.09058 -0.00007 0.00000 -0.00335 -0.00335 2.08723 A3 2.07325 0.00010 0.00000 0.00146 0.00144 2.07469 A4 1.76849 -0.00022 0.00000 -0.00161 -0.00161 1.76688 A5 1.58752 0.00026 0.00000 0.00516 0.00515 1.59268 A6 2.00201 0.00000 0.00000 -0.00045 -0.00045 2.00156 A7 2.12520 -0.00008 0.00000 -0.00108 -0.00109 2.12411 A8 2.05073 0.00006 0.00000 -0.00035 -0.00036 2.05037 A9 2.05105 -0.00001 0.00000 -0.00086 -0.00087 2.05017 A10 1.80424 -0.00008 0.00000 0.00071 0.00072 1.80495 A11 2.09041 -0.00011 0.00000 -0.00318 -0.00319 2.08722 A12 2.07341 0.00010 0.00000 0.00108 0.00107 2.07448 A13 1.76553 -0.00009 0.00000 0.00061 0.00061 1.76613 A14 1.58931 0.00024 0.00000 0.00489 0.00489 1.59420 A15 2.00240 -0.00001 0.00000 -0.00082 -0.00083 2.00157 A16 1.80424 -0.00008 0.00000 0.00071 0.00072 1.80495 A17 1.58931 0.00024 0.00000 0.00489 0.00489 1.59420 A18 1.76553 -0.00009 0.00000 0.00061 0.00061 1.76613 A19 2.07341 0.00010 0.00000 0.00108 0.00107 2.07448 A20 2.09041 -0.00011 0.00000 -0.00318 -0.00319 2.08722 A21 2.00240 -0.00001 0.00000 -0.00082 -0.00083 2.00157 A22 2.12520 -0.00008 0.00000 -0.00108 -0.00109 2.12411 A23 2.05105 -0.00001 0.00000 -0.00086 -0.00087 2.05017 A24 2.05073 0.00006 0.00000 -0.00035 -0.00036 2.05037 A25 1.80370 -0.00007 0.00000 0.00156 0.00156 1.80525 A26 1.58752 0.00026 0.00000 0.00516 0.00515 1.59268 A27 1.76849 -0.00022 0.00000 -0.00161 -0.00161 1.76688 A28 2.07325 0.00010 0.00000 0.00146 0.00144 2.07469 A29 2.09058 -0.00007 0.00000 -0.00335 -0.00335 2.08723 A30 2.00201 0.00000 0.00000 -0.00045 -0.00045 2.00156 D1 1.13017 0.00020 0.00000 -0.00157 -0.00156 1.12861 D2 -1.64859 0.00028 0.00000 0.00574 0.00574 -1.64285 D3 3.07818 -0.00016 0.00000 -0.00409 -0.00409 3.07409 D4 0.29942 -0.00008 0.00000 0.00322 0.00322 0.30263 D5 -0.59115 -0.00010 0.00000 -0.00908 -0.00908 -0.60023 D6 2.91328 -0.00002 0.00000 -0.00177 -0.00177 2.91150 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09321 -0.00016 0.00000 -0.00322 -0.00322 -2.09643 D9 2.17503 -0.00020 0.00000 -0.00375 -0.00376 2.17127 D10 -2.17503 0.00020 0.00000 0.00375 0.00376 -2.17127 D11 2.01494 0.00004 0.00000 0.00054 0.00053 2.01548 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09321 0.00016 0.00000 0.00322 0.00322 2.09643 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01494 -0.00004 0.00000 -0.00054 -0.00053 -2.01548 D16 -1.13045 -0.00020 0.00000 0.00199 0.00199 -1.12846 D17 -3.07505 0.00002 0.00000 0.00226 0.00226 -3.07279 D18 0.59337 0.00007 0.00000 0.00857 0.00857 0.60194 D19 1.64825 -0.00026 0.00000 -0.00522 -0.00522 1.64304 D20 -0.29635 -0.00005 0.00000 -0.00495 -0.00495 -0.30130 D21 -2.91111 0.00000 0.00000 0.00137 0.00137 -2.90975 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09398 0.00016 0.00000 0.00263 0.00263 2.09661 D24 -2.17380 0.00019 0.00000 0.00297 0.00297 -2.17082 D25 2.17380 -0.00019 0.00000 -0.00297 -0.00297 2.17082 D26 -2.01541 -0.00003 0.00000 -0.00034 -0.00034 -2.01575 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09398 -0.00016 0.00000 -0.00263 -0.00263 -2.09661 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01541 0.00003 0.00000 0.00034 0.00034 2.01575 D31 1.13045 0.00020 0.00000 -0.00199 -0.00199 1.12846 D32 -1.64825 0.00026 0.00000 0.00522 0.00522 -1.64304 D33 -0.59337 -0.00007 0.00000 -0.00857 -0.00857 -0.60194 D34 2.91111 0.00000 0.00000 -0.00137 -0.00137 2.90975 D35 3.07505 -0.00002 0.00000 -0.00226 -0.00226 3.07279 D36 0.29635 0.00005 0.00000 0.00495 0.00495 0.30130 D37 -1.13017 -0.00020 0.00000 0.00157 0.00156 -1.12861 D38 0.59115 0.00010 0.00000 0.00908 0.00908 0.60023 D39 -3.07818 0.00016 0.00000 0.00409 0.00409 -3.07409 D40 1.64859 -0.00028 0.00000 -0.00574 -0.00574 1.64285 D41 -2.91328 0.00002 0.00000 0.00177 0.00177 -2.91150 D42 -0.29942 0.00008 0.00000 -0.00322 -0.00322 -0.30263 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.014097 0.001800 NO RMS Displacement 0.004661 0.001200 NO Predicted change in Energy=-2.336125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531664 2.490886 -0.222564 2 6 0 1.310890 1.351187 -0.258132 3 6 0 0.807743 0.141271 -0.694668 4 6 0 -0.689460 -0.326021 0.757182 5 6 0 -0.635301 0.743761 1.629105 6 6 0 -0.965006 2.023760 1.228769 7 1 0 0.938496 3.399041 0.181262 8 1 0 2.185759 1.328015 0.368352 9 1 0 -0.015744 0.640903 2.503167 10 1 0 -1.744771 2.155138 0.501534 11 1 0 -0.851325 2.840420 1.916865 12 1 0 -0.215168 2.632543 -0.981735 13 1 0 1.424088 -0.736999 -0.648607 14 1 0 0.079239 0.137181 -1.484259 15 1 0 -1.453192 -0.341106 0.001751 16 1 0 -0.365165 -1.295443 1.086446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381076 0.000000 3 C 2.412424 1.381165 0.000000 4 C 3.222734 2.800944 2.137252 0.000000 5 C 2.800523 2.778180 2.800944 1.381165 0.000000 6 C 2.136492 2.800523 3.222734 2.412424 1.381076 7 H 1.073934 2.127310 3.376006 4.105851 3.409339 8 H 2.106533 1.076298 2.106490 3.339747 3.144715 9 H 3.339416 3.144715 3.339747 2.106490 1.076298 10 H 2.412303 3.249691 3.464374 2.708356 2.119982 11 H 2.571379 3.409339 4.105851 3.376006 2.127310 12 H 1.074321 2.119982 2.708356 3.464374 3.249691 13 H 3.375970 2.127394 1.073947 2.571426 3.409062 14 H 2.708595 2.119944 1.074332 2.414439 3.251391 15 H 3.465566 3.251391 2.414439 1.074332 2.119944 16 H 4.105375 3.409062 2.571426 1.073947 2.127394 6 7 8 9 10 6 C 0.000000 7 H 2.571379 0.000000 8 H 3.339416 2.424834 0.000000 9 H 2.106533 3.729496 3.142638 0.000000 10 H 1.074321 2.974860 4.018823 3.047783 0.000000 11 H 1.073934 2.554962 3.729496 2.424834 1.808596 12 H 2.412303 1.808596 3.047783 4.018823 2.183504 13 H 4.105375 4.246329 2.424589 3.728996 4.441728 14 H 3.465566 3.761916 3.047570 4.020240 3.367869 15 H 2.708595 4.443095 4.020240 3.047570 2.562428 16 H 3.375970 4.955510 3.728996 2.424589 3.761908 11 12 13 14 15 11 H 0.000000 12 H 2.974860 0.000000 13 H 4.955510 3.761908 0.000000 14 H 4.443095 2.562428 1.808625 0.000000 15 H 3.761916 3.367869 2.976313 2.187540 0.000000 16 H 4.246329 4.441728 2.554153 2.976313 1.808625 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690802 1.004680 1.068246 2 6 0 -0.371112 0.182020 1.389090 3 6 0 -0.371112 -1.161453 1.068626 4 6 0 -0.371112 -1.161453 -1.068626 5 6 0 -0.371112 0.182020 -1.389090 6 6 0 0.690802 1.004680 -1.068246 7 1 0 0.629067 2.056223 1.277481 8 1 0 -1.323601 0.648897 1.571319 9 1 0 -1.323601 0.648897 -1.571319 10 1 0 1.685823 0.600272 -1.091752 11 1 0 0.629067 2.056223 -1.277481 12 1 0 1.685823 0.600272 1.091752 13 1 0 -1.240605 -1.756340 1.277076 14 1 0 0.557841 -1.700530 1.093770 15 1 0 0.557841 -1.700530 -1.093770 16 1 0 -1.240605 -1.756340 -1.277076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372472 3.7650505 2.3827491 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9274572057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897932 0.000000 0.000000 0.440134 Ang= 52.22 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602796210 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000067859 0.000359865 -0.000155715 2 6 0.000537054 0.000027092 -0.000367127 3 6 0.000021844 -0.000197436 -0.000232933 4 6 -0.000160808 -0.000254443 -0.000055814 5 6 -0.000347762 -0.000249069 0.000490887 6 6 -0.000259695 0.000299991 0.000030310 7 1 -0.000100537 0.000048586 0.000069037 8 1 -0.000069009 -0.000023517 0.000175751 9 1 0.000173196 0.000052078 -0.000059116 10 1 -0.000077427 -0.000077266 0.000210029 11 1 0.000048960 0.000095245 -0.000075931 12 1 0.000222129 0.000016228 -0.000080452 13 1 -0.000068686 -0.000068253 0.000007889 14 1 0.000105758 0.000018676 0.000020447 15 1 0.000015698 -0.000009433 0.000107779 16 1 0.000027144 -0.000038343 -0.000085038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537054 RMS 0.000183362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463277 RMS 0.000125278 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06699 0.00600 0.01015 0.01422 0.02059 Eigenvalues --- 0.02340 0.04124 0.04665 0.05189 0.05310 Eigenvalues --- 0.06297 0.06470 0.06500 0.06651 0.06678 Eigenvalues --- 0.07050 0.07863 0.08199 0.08290 0.08521 Eigenvalues --- 0.08715 0.09796 0.11935 0.14983 0.14993 Eigenvalues --- 0.15927 0.19273 0.21895 0.36030 0.36030 Eigenvalues --- 0.36032 0.36054 0.36058 0.36058 0.36060 Eigenvalues --- 0.36094 0.36369 0.36441 0.39365 0.39905 Eigenvalues --- 0.41544 0.454541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D3 1 0.62344 -0.61732 -0.12552 -0.12552 -0.11525 D39 R10 R5 A16 A10 1 0.11525 0.11305 0.11305 0.11258 0.11258 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04635 -0.12552 0.00005 -0.06699 2 R2 -0.62004 0.62344 0.00000 0.00600 3 R3 0.00301 0.00020 -0.00019 0.01015 4 R4 0.00250 0.00052 0.00000 0.01422 5 R5 -0.04634 0.11305 0.00000 0.02059 6 R6 0.00000 -0.00275 0.00020 0.02340 7 R7 0.62037 -0.61732 0.00000 0.04124 8 R8 -0.00301 0.00174 -0.00002 0.04665 9 R9 -0.00250 -0.00021 0.00043 0.05189 10 R10 -0.04634 0.11305 0.00000 0.05310 11 R11 -0.00250 -0.00021 0.00000 0.06297 12 R12 -0.00301 0.00174 0.00000 0.06470 13 R13 0.04635 -0.12552 -0.00011 0.06500 14 R14 0.00000 -0.00275 0.00000 0.06651 15 R15 0.00250 0.00052 0.00016 0.06678 16 R16 0.00301 0.00020 0.00031 0.07050 17 A1 0.11787 -0.10997 0.00000 0.07863 18 A2 -0.02842 0.02440 0.00008 0.08199 19 A3 -0.02115 0.02215 0.00000 0.08290 20 A4 -0.00136 0.01267 0.00032 0.08521 21 A5 0.00978 -0.00712 0.00000 0.08715 22 A6 -0.01743 0.00904 0.00009 0.09796 23 A7 0.00001 0.01165 -0.00045 0.11935 24 A8 -0.00651 -0.00243 0.00000 0.14983 25 A9 0.00652 -0.01141 0.00000 0.14993 26 A10 -0.11796 0.11258 0.00000 0.15927 27 A11 0.02836 -0.02926 0.00000 0.19273 28 A12 0.02126 -0.02211 -0.00010 0.21895 29 A13 0.00137 -0.01282 0.00000 0.36030 30 A14 -0.00971 0.01071 0.00000 0.36030 31 A15 0.01744 -0.00706 0.00001 0.36032 32 A16 -0.11796 0.11258 0.00002 0.36054 33 A17 -0.00971 0.01071 0.00000 0.36058 34 A18 0.00137 -0.01282 0.00000 0.36058 35 A19 0.02126 -0.02211 0.00001 0.36060 36 A20 0.02836 -0.02926 -0.00019 0.36094 37 A21 0.01744 -0.00706 0.00000 0.36369 38 A22 0.00001 0.01165 0.00002 0.36441 39 A23 0.00652 -0.01141 0.00000 0.39365 40 A24 -0.00651 -0.00243 -0.00006 0.39905 41 A25 0.11787 -0.10997 0.00000 0.41544 42 A26 0.00978 -0.00712 0.00078 0.45454 43 A27 -0.00136 0.01267 0.000001000.00000 44 A28 -0.02115 0.02215 0.000001000.00000 45 A29 -0.02842 0.02440 0.000001000.00000 46 A30 -0.01743 0.00904 0.000001000.00000 47 D1 0.05953 -0.06532 0.000001000.00000 48 D2 0.05816 -0.05614 0.000001000.00000 49 D3 0.12718 -0.11525 0.000001000.00000 50 D4 0.12582 -0.10608 0.000001000.00000 51 D5 -0.01542 0.00143 0.000001000.00000 52 D6 -0.01678 0.01061 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00011 -0.00298 0.000001000.00000 55 D9 0.01568 -0.01212 0.000001000.00000 56 D10 -0.01568 0.01212 0.000001000.00000 57 D11 -0.01579 0.00914 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00011 0.00298 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01579 -0.00914 0.000001000.00000 62 D16 0.05934 -0.04687 0.000001000.00000 63 D17 0.12703 -0.09608 0.000001000.00000 64 D18 -0.01555 0.02572 0.000001000.00000 65 D19 0.05808 -0.05423 0.000001000.00000 66 D20 0.12576 -0.10344 0.000001000.00000 67 D21 -0.01682 0.01836 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00020 -0.00129 0.000001000.00000 70 D24 0.01563 -0.00762 0.000001000.00000 71 D25 -0.01563 0.00762 0.000001000.00000 72 D26 -0.01583 0.00632 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00020 0.00129 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01583 -0.00632 0.000001000.00000 77 D31 -0.05934 0.04687 0.000001000.00000 78 D32 -0.05808 0.05423 0.000001000.00000 79 D33 0.01555 -0.02572 0.000001000.00000 80 D34 0.01682 -0.01836 0.000001000.00000 81 D35 -0.12703 0.09608 0.000001000.00000 82 D36 -0.12576 0.10344 0.000001000.00000 83 D37 -0.05953 0.06532 0.000001000.00000 84 D38 0.01542 -0.00143 0.000001000.00000 85 D39 -0.12718 0.11525 0.000001000.00000 86 D40 -0.05816 0.05614 0.000001000.00000 87 D41 0.01678 -0.01061 0.000001000.00000 88 D42 -0.12582 0.10608 0.000001000.00000 RFO step: Lambda0=4.034932301D-08 Lambda=-1.52032143D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205987 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 9.09D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60985 0.00042 0.00000 0.00152 0.00152 2.61137 R2 4.03738 0.00046 0.00000 0.00288 0.00287 4.04026 R3 2.02944 0.00003 0.00000 0.00013 0.00013 2.02957 R4 2.03017 -0.00010 0.00000 -0.00022 -0.00022 2.02995 R5 2.61002 0.00034 0.00000 0.00095 0.00095 2.61098 R6 2.03391 0.00005 0.00000 0.00024 0.00024 2.03415 R7 4.03882 0.00037 0.00000 0.00444 0.00444 4.04327 R8 2.02946 0.00002 0.00000 0.00009 0.00009 2.02955 R9 2.03019 -0.00009 0.00000 -0.00018 -0.00018 2.03001 R10 2.61002 0.00034 0.00000 0.00095 0.00095 2.61098 R11 2.03019 -0.00009 0.00000 -0.00018 -0.00018 2.03001 R12 2.02946 0.00002 0.00000 0.00009 0.00009 2.02955 R13 2.60985 0.00042 0.00000 0.00152 0.00152 2.61137 R14 2.03391 0.00005 0.00000 0.00024 0.00024 2.03415 R15 2.03017 -0.00010 0.00000 -0.00022 -0.00022 2.02995 R16 2.02944 0.00003 0.00000 0.00013 0.00013 2.02957 A1 1.80525 -0.00001 0.00000 0.00142 0.00142 1.80667 A2 2.08723 0.00009 0.00000 -0.00020 -0.00020 2.08703 A3 2.07469 -0.00009 0.00000 -0.00060 -0.00061 2.07408 A4 1.76688 -0.00012 0.00000 -0.00194 -0.00194 1.76494 A5 1.59268 0.00019 0.00000 0.00370 0.00370 1.59638 A6 2.00156 -0.00003 0.00000 -0.00081 -0.00081 2.00075 A7 2.12411 -0.00008 0.00000 -0.00091 -0.00092 2.12319 A8 2.05037 0.00002 0.00000 -0.00093 -0.00094 2.04943 A9 2.05017 0.00003 0.00000 -0.00067 -0.00068 2.04949 A10 1.80495 0.00002 0.00000 0.00116 0.00116 1.80612 A11 2.08722 0.00007 0.00000 -0.00007 -0.00007 2.08715 A12 2.07448 -0.00004 0.00000 -0.00005 -0.00005 2.07443 A13 1.76613 -0.00012 0.00000 -0.00153 -0.00153 1.76460 A14 1.59420 0.00010 0.00000 0.00195 0.00195 1.59616 A15 2.00157 -0.00002 0.00000 -0.00069 -0.00069 2.00088 A16 1.80495 0.00002 0.00000 0.00116 0.00116 1.80612 A17 1.59420 0.00010 0.00000 0.00195 0.00195 1.59616 A18 1.76613 -0.00012 0.00000 -0.00153 -0.00153 1.76460 A19 2.07448 -0.00004 0.00000 -0.00005 -0.00005 2.07443 A20 2.08722 0.00007 0.00000 -0.00007 -0.00007 2.08715 A21 2.00157 -0.00002 0.00000 -0.00069 -0.00069 2.00088 A22 2.12411 -0.00008 0.00000 -0.00091 -0.00092 2.12319 A23 2.05017 0.00003 0.00000 -0.00067 -0.00068 2.04949 A24 2.05037 0.00002 0.00000 -0.00093 -0.00094 2.04943 A25 1.80525 -0.00001 0.00000 0.00142 0.00142 1.80667 A26 1.59268 0.00019 0.00000 0.00370 0.00370 1.59638 A27 1.76688 -0.00012 0.00000 -0.00194 -0.00194 1.76494 A28 2.07469 -0.00009 0.00000 -0.00060 -0.00061 2.07408 A29 2.08723 0.00009 0.00000 -0.00020 -0.00020 2.08703 A30 2.00156 -0.00003 0.00000 -0.00081 -0.00081 2.00075 D1 1.12861 0.00003 0.00000 -0.00213 -0.00213 1.12648 D2 -1.64285 0.00014 0.00000 0.00564 0.00563 -1.63721 D3 3.07409 -0.00009 0.00000 -0.00365 -0.00364 3.07045 D4 0.30263 0.00002 0.00000 0.00412 0.00412 0.30676 D5 -0.60023 -0.00015 0.00000 -0.00718 -0.00717 -0.60740 D6 2.91150 -0.00005 0.00000 0.00059 0.00059 2.91209 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09643 0.00004 0.00000 -0.00068 -0.00068 -2.09712 D9 2.17127 0.00004 0.00000 -0.00047 -0.00047 2.17080 D10 -2.17127 -0.00004 0.00000 0.00047 0.00047 -2.17080 D11 2.01548 0.00000 0.00000 -0.00021 -0.00021 2.01527 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09643 -0.00004 0.00000 0.00068 0.00068 2.09712 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01548 0.00000 0.00000 0.00021 0.00021 -2.01527 D16 -1.12846 -0.00005 0.00000 0.00226 0.00226 -1.12620 D17 -3.07279 0.00006 0.00000 0.00338 0.00338 -3.06941 D18 0.60194 0.00006 0.00000 0.00526 0.00526 0.60720 D19 1.64304 -0.00015 0.00000 -0.00556 -0.00556 1.63748 D20 -0.30130 -0.00005 0.00000 -0.00443 -0.00443 -0.30573 D21 -2.90975 -0.00004 0.00000 -0.00256 -0.00256 -2.91230 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09661 -0.00001 0.00000 0.00071 0.00071 2.09732 D24 -2.17082 -0.00003 0.00000 0.00026 0.00026 -2.17056 D25 2.17082 0.00003 0.00000 -0.00026 -0.00026 2.17056 D26 -2.01575 0.00002 0.00000 0.00045 0.00045 -2.01531 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09661 0.00001 0.00000 -0.00071 -0.00071 -2.09732 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01575 -0.00002 0.00000 -0.00045 -0.00045 2.01531 D31 1.12846 0.00005 0.00000 -0.00226 -0.00226 1.12620 D32 -1.64304 0.00015 0.00000 0.00556 0.00556 -1.63748 D33 -0.60194 -0.00006 0.00000 -0.00526 -0.00526 -0.60720 D34 2.90975 0.00004 0.00000 0.00256 0.00256 2.91230 D35 3.07279 -0.00006 0.00000 -0.00338 -0.00338 3.06941 D36 0.30130 0.00005 0.00000 0.00443 0.00443 0.30573 D37 -1.12861 -0.00003 0.00000 0.00213 0.00213 -1.12648 D38 0.60023 0.00015 0.00000 0.00718 0.00717 0.60740 D39 -3.07409 0.00009 0.00000 0.00365 0.00364 -3.07045 D40 1.64285 -0.00014 0.00000 -0.00564 -0.00563 1.63721 D41 -2.91150 0.00005 0.00000 -0.00059 -0.00059 -2.91209 D42 -0.30263 -0.00002 0.00000 -0.00412 -0.00412 -0.30676 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.006648 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-7.571420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531899 2.491340 -0.223296 2 6 0 1.312644 1.351755 -0.260342 3 6 0 0.808400 0.141299 -0.695712 4 6 0 -0.690450 -0.326508 0.757735 5 6 0 -0.637546 0.743080 1.630773 6 6 0 -0.965837 2.023881 1.229071 7 1 0 0.937830 3.399115 0.182470 8 1 0 2.184849 1.327646 0.370032 9 1 0 -0.014048 0.641348 2.502321 10 1 0 -1.748289 2.155180 0.504884 11 1 0 -0.850210 2.841050 1.916347 12 1 0 -0.212057 2.634653 -0.984812 13 1 0 1.424005 -0.737470 -0.648216 14 1 0 0.081612 0.136805 -1.486749 15 1 0 -1.455403 -0.342912 0.003706 16 1 0 -0.364650 -1.295727 1.086258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.412949 1.381670 0.000000 4 C 3.224411 2.804538 2.139604 0.000000 5 C 2.803851 2.783889 2.804538 1.381670 0.000000 6 C 2.138013 2.803851 3.224411 2.412949 1.381879 7 H 1.074003 2.127969 3.376585 4.106397 3.410852 8 H 2.106767 1.076427 2.106619 3.339743 3.145965 9 H 3.339089 3.145965 3.339743 2.106619 1.076427 10 H 2.417128 3.255822 3.468978 2.709563 2.120236 11 H 2.571107 3.410852 4.106397 3.376585 2.127969 12 H 1.074205 2.120236 2.709563 3.468978 3.255822 13 H 3.376629 2.127840 1.073992 2.572257 3.411130 14 H 2.709780 2.120287 1.074235 2.418357 3.256332 15 H 3.468989 3.256332 2.418357 1.074235 2.120287 16 H 4.106167 3.411130 2.572257 1.073992 2.127840 6 7 8 9 10 6 C 0.000000 7 H 2.571107 0.000000 8 H 3.339089 2.425123 0.000000 9 H 2.106767 3.727340 3.138919 0.000000 10 H 1.074205 2.977678 4.021514 3.047791 0.000000 11 H 1.074003 2.552422 3.727340 2.425123 1.808090 12 H 2.417128 1.808090 3.047791 4.021514 2.192966 13 H 4.106167 4.247086 2.424957 3.727602 4.445279 14 H 3.468989 3.763252 3.047843 4.021989 3.374756 15 H 2.709780 4.445480 4.021989 3.047843 2.564649 16 H 3.376629 4.955284 3.727602 2.424957 3.763138 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.955284 3.763138 0.000000 14 H 4.445480 2.564649 1.808180 0.000000 15 H 3.763252 3.374756 2.978534 2.194083 0.000000 16 H 4.247086 4.445279 2.553299 2.978534 1.808180 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178138 1.206483 1.069007 2 6 0 -0.413206 -0.000005 1.391945 3 6 0 0.178138 -1.206466 1.069802 4 6 0 0.178138 -1.206466 -1.069802 5 6 0 -0.413206 -0.000005 -1.391945 6 6 0 0.178138 1.206483 -1.069007 7 1 0 -0.340966 2.123586 1.276211 8 1 0 -1.474895 0.000044 1.569459 9 1 0 -1.474895 0.000044 -1.569459 10 1 0 1.249317 1.282226 -1.096483 11 1 0 -0.340966 2.123586 -1.276211 12 1 0 1.249317 1.282226 1.096483 13 1 0 -0.341211 -2.123500 1.276650 14 1 0 1.249338 -1.282423 1.097041 15 1 0 1.249338 -1.282423 -1.097041 16 1 0 -0.341211 -2.123500 -1.276650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351171 3.7564123 2.3787894 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7948096710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974139 0.000000 0.000000 -0.225950 Ang= -26.12 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602797952 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000098569 0.000133140 -0.000062329 2 6 -0.000552246 -0.000349121 0.000619220 3 6 0.000382153 0.000138256 -0.000254107 4 6 -0.000277118 -0.000067509 0.000385194 5 6 0.000686056 0.000037365 -0.000581571 6 6 -0.000098280 0.000071702 0.000128557 7 1 -0.000039923 0.000001363 0.000026067 8 1 0.000014935 0.000012662 -0.000065140 9 1 -0.000065599 -0.000012473 0.000012955 10 1 0.000023655 -0.000015559 -0.000126006 11 1 0.000023652 0.000021205 -0.000035582 12 1 -0.000114721 -0.000058747 0.000008178 13 1 -0.000045096 -0.000028458 0.000028888 14 1 -0.000160416 0.000020835 0.000103343 15 1 0.000089002 0.000098681 -0.000138520 16 1 0.000035376 -0.000003342 -0.000049147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686056 RMS 0.000217510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383278 RMS 0.000091049 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06783 0.00599 0.01123 0.01421 0.02035 Eigenvalues --- 0.02065 0.04139 0.04630 0.05316 0.05618 Eigenvalues --- 0.06288 0.06471 0.06503 0.06659 0.06795 Eigenvalues --- 0.07666 0.07872 0.08203 0.08290 0.08705 Eigenvalues --- 0.09414 0.09791 0.11795 0.14943 0.14955 Eigenvalues --- 0.15945 0.19277 0.22091 0.36030 0.36030 Eigenvalues --- 0.36033 0.36053 0.36058 0.36058 0.36060 Eigenvalues --- 0.36132 0.36369 0.36442 0.39376 0.39940 Eigenvalues --- 0.41553 0.456731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 D42 1 0.63657 -0.60266 -0.12847 -0.12847 0.12002 D4 A1 A25 R10 R5 1 -0.12002 -0.11406 -0.11406 0.11115 0.11115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04634 -0.12847 -0.00015 -0.06783 2 R2 -0.61995 0.63657 0.00000 0.00599 3 R3 0.00301 -0.00031 0.00013 0.01123 4 R4 0.00251 0.00012 0.00000 0.01421 5 R5 -0.04632 0.11115 -0.00010 0.02035 6 R6 0.00000 -0.00305 0.00000 0.02065 7 R7 0.62052 -0.60266 0.00000 0.04139 8 R8 -0.00301 0.00127 -0.00009 0.04630 9 R9 -0.00250 -0.00044 0.00000 0.05316 10 R10 -0.04632 0.11115 -0.00014 0.05618 11 R11 -0.00250 -0.00044 0.00000 0.06288 12 R12 -0.00301 0.00127 0.00000 0.06471 13 R13 0.04634 -0.12847 0.00000 0.06503 14 R14 0.00000 -0.00305 0.00000 0.06659 15 R15 0.00251 0.00012 0.00018 0.06795 16 R16 0.00301 -0.00031 -0.00030 0.07666 17 A1 0.11781 -0.11406 0.00000 0.07872 18 A2 -0.02840 0.02682 0.00002 0.08203 19 A3 -0.02155 0.02360 0.00000 0.08290 20 A4 -0.00129 0.01848 0.00000 0.08705 21 A5 0.00982 -0.02249 -0.00053 0.09414 22 A6 -0.01751 0.01233 0.00003 0.09791 23 A7 0.00001 0.01291 -0.00024 0.11795 24 A8 -0.00644 0.00166 0.00000 0.14943 25 A9 0.00645 -0.00761 0.00000 0.14955 26 A10 -0.11795 0.10794 0.00000 0.15945 27 A11 0.02832 -0.02738 0.00000 0.19277 28 A12 0.02148 -0.02197 0.00033 0.22091 29 A13 0.00135 -0.00923 0.00000 0.36030 30 A14 -0.00968 0.00153 0.00000 0.36030 31 A15 0.01748 -0.00410 -0.00003 0.36033 32 A16 -0.11795 0.10794 0.00001 0.36053 33 A17 -0.00968 0.00153 0.00000 0.36058 34 A18 0.00135 -0.00923 0.00000 0.36058 35 A19 0.02148 -0.02197 0.00001 0.36060 36 A20 0.02832 -0.02738 0.00012 0.36132 37 A21 0.01748 -0.00410 0.00000 0.36369 38 A22 0.00001 0.01291 -0.00002 0.36442 39 A23 0.00645 -0.00761 0.00000 0.39376 40 A24 -0.00644 0.00166 -0.00018 0.39940 41 A25 0.11781 -0.11406 0.00000 0.41553 42 A26 0.00982 -0.02249 -0.00018 0.45673 43 A27 -0.00129 0.01848 0.000001000.00000 44 A28 -0.02155 0.02360 0.000001000.00000 45 A29 -0.02840 0.02682 0.000001000.00000 46 A30 -0.01751 0.01233 0.000001000.00000 47 D1 0.05956 -0.05676 0.000001000.00000 48 D2 0.05815 -0.07567 0.000001000.00000 49 D3 0.12721 -0.10110 0.000001000.00000 50 D4 0.12580 -0.12002 0.000001000.00000 51 D5 -0.01531 0.03026 0.000001000.00000 52 D6 -0.01672 0.01135 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00035 0.00129 0.000001000.00000 55 D9 0.01552 -0.00844 0.000001000.00000 56 D10 -0.01552 0.00844 0.000001000.00000 57 D11 -0.01587 0.00974 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00035 -0.00129 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01587 -0.00974 0.000001000.00000 62 D16 0.05928 -0.05515 0.000001000.00000 63 D17 0.12697 -0.10644 0.000001000.00000 64 D18 -0.01557 0.00386 0.000001000.00000 65 D19 0.05803 -0.03433 0.000001000.00000 66 D20 0.12572 -0.08561 0.000001000.00000 67 D21 -0.01682 0.02469 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00034 -0.00424 0.000001000.00000 70 D24 0.01554 -0.00922 0.000001000.00000 71 D25 -0.01554 0.00922 0.000001000.00000 72 D26 -0.01588 0.00498 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00034 0.00424 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01588 -0.00498 0.000001000.00000 77 D31 -0.05928 0.05515 0.000001000.00000 78 D32 -0.05803 0.03433 0.000001000.00000 79 D33 0.01557 -0.00386 0.000001000.00000 80 D34 0.01682 -0.02469 0.000001000.00000 81 D35 -0.12697 0.10644 0.000001000.00000 82 D36 -0.12572 0.08561 0.000001000.00000 83 D37 -0.05956 0.05676 0.000001000.00000 84 D38 0.01531 -0.03026 0.000001000.00000 85 D39 -0.12721 0.10110 0.000001000.00000 86 D40 -0.05815 0.07567 0.000001000.00000 87 D41 0.01672 -0.01135 0.000001000.00000 88 D42 -0.12580 0.12002 0.000001000.00000 RFO step: Lambda0=3.380053703D-07 Lambda=-8.41099220D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095340 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 0.00000 0.00000 -0.00062 -0.00062 2.61076 R2 4.04026 -0.00038 0.00000 0.00249 0.00249 4.04275 R3 2.02957 0.00000 0.00000 -0.00008 -0.00008 2.02949 R4 2.02995 0.00007 0.00000 0.00001 0.00001 2.02997 R5 2.61098 -0.00019 0.00000 -0.00040 -0.00040 2.61058 R6 2.03415 -0.00003 0.00000 -0.00013 -0.00013 2.03402 R7 4.04327 -0.00021 0.00000 0.00063 0.00063 4.04390 R8 2.02955 0.00000 0.00000 -0.00007 -0.00007 2.02948 R9 2.03001 0.00003 0.00000 -0.00003 -0.00003 2.02998 R10 2.61098 -0.00019 0.00000 -0.00040 -0.00040 2.61058 R11 2.03001 0.00003 0.00000 -0.00003 -0.00003 2.02998 R12 2.02955 0.00000 0.00000 -0.00007 -0.00007 2.02948 R13 2.61137 0.00000 0.00000 -0.00062 -0.00062 2.61076 R14 2.03415 -0.00003 0.00000 -0.00013 -0.00013 2.03402 R15 2.02995 0.00007 0.00000 0.00001 0.00001 2.02997 R16 2.02957 0.00000 0.00000 -0.00008 -0.00008 2.02949 A1 1.80667 -0.00010 0.00000 -0.00181 -0.00181 1.80486 A2 2.08703 0.00006 0.00000 0.00071 0.00071 2.08774 A3 2.07408 0.00000 0.00000 0.00027 0.00026 2.07435 A4 1.76494 -0.00003 0.00000 -0.00006 -0.00006 1.76488 A5 1.59638 0.00002 0.00000 -0.00132 -0.00132 1.59505 A6 2.00075 0.00001 0.00000 0.00068 0.00068 2.00143 A7 2.12319 0.00016 0.00000 0.00079 0.00079 2.12398 A8 2.04943 -0.00005 0.00000 0.00033 0.00033 2.04976 A9 2.04949 -0.00006 0.00000 0.00028 0.00027 2.04977 A10 1.80612 -0.00012 0.00000 -0.00146 -0.00146 1.80465 A11 2.08715 0.00007 0.00000 0.00072 0.00072 2.08786 A12 2.07443 0.00001 0.00000 0.00006 0.00006 2.07449 A13 1.76460 -0.00003 0.00000 0.00003 0.00004 1.76464 A14 1.59616 -0.00002 0.00000 -0.00137 -0.00137 1.59478 A15 2.00088 0.00001 0.00000 0.00066 0.00066 2.00153 A16 1.80612 -0.00012 0.00000 -0.00146 -0.00146 1.80465 A17 1.59616 -0.00002 0.00000 -0.00137 -0.00137 1.59478 A18 1.76460 -0.00003 0.00000 0.00003 0.00004 1.76464 A19 2.07443 0.00001 0.00000 0.00006 0.00006 2.07449 A20 2.08715 0.00007 0.00000 0.00072 0.00072 2.08786 A21 2.00088 0.00001 0.00000 0.00066 0.00066 2.00153 A22 2.12319 0.00016 0.00000 0.00079 0.00079 2.12398 A23 2.04949 -0.00006 0.00000 0.00028 0.00027 2.04977 A24 2.04943 -0.00005 0.00000 0.00033 0.00033 2.04976 A25 1.80667 -0.00010 0.00000 -0.00181 -0.00181 1.80486 A26 1.59638 0.00002 0.00000 -0.00132 -0.00132 1.59505 A27 1.76494 -0.00003 0.00000 -0.00006 -0.00006 1.76488 A28 2.07408 0.00000 0.00000 0.00027 0.00026 2.07435 A29 2.08703 0.00006 0.00000 0.00071 0.00071 2.08774 A30 2.00075 0.00001 0.00000 0.00068 0.00068 2.00143 D1 1.12648 0.00014 0.00000 0.00291 0.00291 1.12938 D2 -1.63721 -0.00001 0.00000 -0.00129 -0.00129 -1.63851 D3 3.07045 0.00006 0.00000 0.00190 0.00190 3.07235 D4 0.30676 -0.00010 0.00000 -0.00230 -0.00230 0.30446 D5 -0.60740 0.00018 0.00000 0.00547 0.00547 -0.60193 D6 2.91209 0.00003 0.00000 0.00127 0.00127 2.91337 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09712 0.00001 0.00000 0.00042 0.00042 -2.09670 D9 2.17080 0.00001 0.00000 0.00003 0.00003 2.17083 D10 -2.17080 -0.00001 0.00000 -0.00003 -0.00003 -2.17083 D11 2.01527 0.00001 0.00000 0.00039 0.00039 2.01565 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09712 -0.00001 0.00000 -0.00042 -0.00042 2.09670 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01527 -0.00001 0.00000 -0.00039 -0.00039 -2.01565 D16 -1.12620 -0.00014 0.00000 -0.00308 -0.00308 -1.12928 D17 -3.06941 -0.00005 0.00000 -0.00244 -0.00244 -3.07185 D18 0.60720 -0.00023 0.00000 -0.00557 -0.00557 0.60164 D19 1.63748 0.00002 0.00000 0.00113 0.00113 1.63861 D20 -0.30573 0.00011 0.00000 0.00177 0.00177 -0.30396 D21 -2.91230 -0.00007 0.00000 -0.00136 -0.00136 -2.91366 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09732 -0.00002 0.00000 -0.00058 -0.00058 2.09674 D24 -2.17056 -0.00001 0.00000 -0.00022 -0.00022 -2.17078 D25 2.17056 0.00001 0.00000 0.00022 0.00022 2.17078 D26 -2.01531 0.00000 0.00000 -0.00036 -0.00036 -2.01567 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09732 0.00002 0.00000 0.00058 0.00058 -2.09674 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01531 0.00000 0.00000 0.00036 0.00036 2.01567 D31 1.12620 0.00014 0.00000 0.00308 0.00308 1.12928 D32 -1.63748 -0.00002 0.00000 -0.00113 -0.00113 -1.63861 D33 -0.60720 0.00023 0.00000 0.00557 0.00557 -0.60164 D34 2.91230 0.00007 0.00000 0.00136 0.00136 2.91366 D35 3.06941 0.00005 0.00000 0.00244 0.00244 3.07185 D36 0.30573 -0.00011 0.00000 -0.00177 -0.00177 0.30396 D37 -1.12648 -0.00014 0.00000 -0.00291 -0.00291 -1.12938 D38 0.60740 -0.00018 0.00000 -0.00547 -0.00547 0.60193 D39 -3.07045 -0.00006 0.00000 -0.00190 -0.00190 -3.07235 D40 1.63721 0.00001 0.00000 0.00129 0.00129 1.63851 D41 -2.91209 -0.00003 0.00000 -0.00127 -0.00127 -2.91337 D42 -0.30676 0.00010 0.00000 0.00230 0.00230 -0.30446 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.000953 0.001200 YES Predicted change in Energy=-4.036125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532343 2.491503 -0.223754 2 6 0 1.311742 1.351325 -0.258689 3 6 0 0.808563 0.141293 -0.695792 4 6 0 -0.690522 -0.326586 0.757883 5 6 0 -0.635858 0.743459 1.629913 6 6 0 -0.966315 2.023757 1.229507 7 1 0 0.937927 3.399470 0.181819 8 1 0 2.184135 1.327304 0.371313 9 1 0 -0.012738 0.641637 2.501638 10 1 0 -1.747746 2.154541 0.504115 11 1 0 -0.850936 2.841147 1.916494 12 1 0 -0.212583 2.633681 -0.984544 13 1 0 1.423856 -0.737673 -0.648726 14 1 0 0.080571 0.137420 -1.485702 15 1 0 -1.454613 -0.341727 0.002979 16 1 0 -0.365076 -1.296017 1.086016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225002 2.803188 2.139939 0.000000 5 C 2.802933 2.780192 2.803188 1.381457 0.000000 6 C 2.139329 2.802933 3.225002 2.413007 1.381553 7 H 1.073960 2.128070 3.376781 4.106968 3.410010 8 H 2.106627 1.076359 2.106545 3.338928 3.142819 9 H 3.338694 3.142819 3.338928 2.106545 1.076359 10 H 2.417053 3.253843 3.468092 2.708896 2.120111 11 H 2.572231 3.410010 4.106968 3.376781 2.128070 12 H 1.074212 2.120111 2.708896 3.468092 3.253843 13 H 3.376829 2.128053 1.073956 2.572573 3.410039 14 H 2.708933 2.120119 1.074218 2.417345 3.253861 15 H 3.467938 3.253861 2.417345 1.074218 2.120119 16 H 4.106844 3.410039 2.572573 1.073956 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572231 0.000000 8 H 3.338694 2.425451 0.000000 9 H 2.106627 3.727058 3.136029 0.000000 10 H 1.074212 2.977677 4.020155 3.047823 0.000000 11 H 1.073960 2.553596 3.727058 2.425451 1.808455 12 H 2.417053 1.808455 3.047823 4.020155 2.191440 13 H 4.106844 4.247573 2.425414 3.727075 4.444435 14 H 3.467938 3.762533 3.047837 4.020177 3.372076 15 H 2.708933 4.444410 4.020177 3.047837 2.562893 16 H 3.376829 4.956106 3.727075 2.425414 3.762544 11 12 13 14 15 11 H 0.000000 12 H 2.977677 0.000000 13 H 4.956106 3.762544 0.000000 14 H 4.444410 2.562893 1.808516 0.000000 15 H 3.762533 3.372076 2.977764 2.191470 0.000000 16 H 4.247573 4.444435 2.553694 2.977764 1.808516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178249 1.206510 1.069665 2 6 0 -0.413635 -0.000008 1.390096 3 6 0 0.178249 -1.206497 1.069969 4 6 0 0.178249 -1.206497 -1.069969 5 6 0 -0.413635 -0.000008 -1.390096 6 6 0 0.178249 1.206510 -1.069665 7 1 0 -0.340493 2.123785 1.276798 8 1 0 -1.475188 -0.000003 1.568014 9 1 0 -1.475188 -0.000003 -1.568014 10 1 0 1.249528 1.281436 -1.095720 11 1 0 -0.340493 2.123785 -1.276798 12 1 0 1.249528 1.281436 1.095720 13 1 0 -0.340557 -2.123789 1.276847 14 1 0 1.249539 -1.281456 1.095735 15 1 0 1.249539 -1.281456 -1.095735 16 1 0 -0.340557 -2.123789 -1.276847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346655 3.7587224 2.3798744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8263969004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602802304 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003959 0.000009767 0.000006867 2 6 -0.000040978 -0.000090027 0.000046996 3 6 0.000107216 0.000082800 -0.000058631 4 6 -0.000079180 0.000024624 0.000122118 5 6 0.000071547 -0.000054907 -0.000062120 6 6 0.000003470 0.000012086 -0.000000337 7 1 -0.000030657 -0.000007472 0.000027852 8 1 0.000009400 0.000000144 0.000008251 9 1 0.000007983 -0.000000299 0.000009626 10 1 -0.000028226 -0.000010167 -0.000014968 11 1 0.000028229 0.000010907 -0.000029250 12 1 -0.000011654 -0.000004995 -0.000031038 13 1 -0.000029025 -0.000008233 0.000024532 14 1 -0.000018743 0.000012275 -0.000006987 15 1 -0.000010757 0.000014768 -0.000014730 16 1 0.000025333 0.000008732 -0.000028179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122118 RMS 0.000040339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076585 RMS 0.000022800 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06757 0.00600 0.01392 0.01424 0.01884 Eigenvalues --- 0.02062 0.04130 0.04590 0.05313 0.05599 Eigenvalues --- 0.06294 0.06468 0.06496 0.06650 0.06932 Eigenvalues --- 0.07744 0.07870 0.08204 0.08287 0.08706 Eigenvalues --- 0.09670 0.09774 0.11590 0.14966 0.14976 Eigenvalues --- 0.15921 0.19268 0.22416 0.36030 0.36030 Eigenvalues --- 0.36033 0.36056 0.36058 0.36058 0.36060 Eigenvalues --- 0.36163 0.36369 0.36446 0.39371 0.39928 Eigenvalues --- 0.41548 0.458621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D42 1 0.63593 -0.59880 0.12718 0.12718 -0.12068 D4 A16 A10 R10 R5 1 0.12068 -0.11540 -0.11540 -0.11239 -0.11239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04635 0.12718 0.00009 -0.06757 2 R2 -0.62009 -0.59880 0.00000 0.00600 3 R3 0.00301 -0.00014 0.00003 0.01392 4 R4 0.00250 -0.00086 0.00000 0.01424 5 R5 -0.04634 -0.11239 -0.00004 0.01884 6 R6 0.00000 0.00278 0.00000 0.02062 7 R7 0.62032 0.63593 0.00000 0.04130 8 R8 -0.00301 -0.00173 -0.00003 0.04590 9 R9 -0.00250 -0.00038 0.00000 0.05313 10 R10 -0.04634 -0.11239 0.00003 0.05599 11 R11 -0.00250 -0.00038 0.00000 0.06294 12 R12 -0.00301 -0.00173 0.00000 0.06468 13 R13 0.04635 0.12718 0.00001 0.06496 14 R14 0.00000 0.00278 0.00000 0.06650 15 R15 0.00250 -0.00086 0.00001 0.06932 16 R16 0.00301 -0.00014 -0.00003 0.07744 17 A1 0.11785 0.10583 0.00000 0.07870 18 A2 -0.02826 -0.02255 0.00000 0.08204 19 A3 -0.02130 -0.02189 0.00000 0.08287 20 A4 -0.00137 -0.02489 0.00000 0.08706 21 A5 0.00979 0.01937 -0.00004 0.09670 22 A6 -0.01742 -0.00868 0.00001 0.09774 23 A7 0.00001 -0.01008 0.00012 0.11590 24 A8 -0.00649 -0.00299 0.00000 0.14966 25 A9 0.00650 0.00701 0.00000 0.14976 26 A10 -0.11791 -0.11540 0.00000 0.15921 27 A11 0.02822 0.03246 0.00000 0.19268 28 A12 0.02125 0.02346 -0.00006 0.22416 29 A13 0.00140 0.00426 0.00000 0.36030 30 A14 -0.00974 -0.00985 0.00000 0.36030 31 A15 0.01740 0.00775 -0.00001 0.36033 32 A16 -0.11791 -0.11540 -0.00001 0.36056 33 A17 -0.00974 -0.00985 0.00000 0.36058 34 A18 0.00140 0.00426 0.00000 0.36058 35 A19 0.02125 0.02346 0.00000 0.36060 36 A20 0.02822 0.03246 0.00005 0.36163 37 A21 0.01740 0.00775 0.00000 0.36369 38 A22 0.00001 -0.01008 0.00002 0.36446 39 A23 0.00650 0.00701 0.00000 0.39371 40 A24 -0.00649 -0.00299 -0.00007 0.39928 41 A25 0.11785 0.10583 0.00000 0.41548 42 A26 0.00979 0.01937 -0.00006 0.45862 43 A27 -0.00137 -0.02489 0.000001000.00000 44 A28 -0.02130 -0.02189 0.000001000.00000 45 A29 -0.02826 -0.02255 0.000001000.00000 46 A30 -0.01742 -0.00868 0.000001000.00000 47 D1 0.05951 0.07141 0.000001000.00000 48 D2 0.05815 0.08803 0.000001000.00000 49 D3 0.12719 0.10406 0.000001000.00000 50 D4 0.12583 0.12068 0.000001000.00000 51 D5 -0.01541 -0.00752 0.000001000.00000 52 D6 -0.01677 0.00910 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00027 -0.00043 0.000001000.00000 55 D9 0.01552 0.00705 0.000001000.00000 56 D10 -0.01552 -0.00705 0.000001000.00000 57 D11 -0.01580 -0.00747 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00027 0.00043 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01580 0.00747 0.000001000.00000 62 D16 0.05939 0.04017 0.000001000.00000 63 D17 0.12710 0.10052 0.000001000.00000 64 D18 -0.01552 -0.03265 0.000001000.00000 65 D19 0.05810 0.02151 0.000001000.00000 66 D20 0.12581 0.08186 0.000001000.00000 67 D21 -0.01681 -0.05131 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00026 0.00242 0.000001000.00000 70 D24 0.01553 0.00863 0.000001000.00000 71 D25 -0.01553 -0.00863 0.000001000.00000 72 D26 -0.01580 -0.00621 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00026 -0.00242 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01580 0.00621 0.000001000.00000 77 D31 -0.05939 -0.04017 0.000001000.00000 78 D32 -0.05810 -0.02151 0.000001000.00000 79 D33 0.01552 0.03265 0.000001000.00000 80 D34 0.01681 0.05131 0.000001000.00000 81 D35 -0.12710 -0.10052 0.000001000.00000 82 D36 -0.12581 -0.08186 0.000001000.00000 83 D37 -0.05951 -0.07141 0.000001000.00000 84 D38 0.01541 0.00752 0.000001000.00000 85 D39 -0.12719 -0.10406 0.000001000.00000 86 D40 -0.05815 -0.08803 0.000001000.00000 87 D41 0.01677 -0.00910 0.000001000.00000 88 D42 -0.12583 -0.12068 0.000001000.00000 RFO step: Lambda0=1.267783248D-07 Lambda=-4.08757501D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044095 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.00001 0.00000 -0.00026 -0.00026 2.61050 R2 4.04275 -0.00006 0.00000 0.00169 0.00169 4.04443 R3 2.02949 -0.00001 0.00000 -0.00004 -0.00004 2.02945 R4 2.02997 0.00003 0.00000 0.00008 0.00008 2.03005 R5 2.61058 -0.00008 0.00000 -0.00008 -0.00008 2.61050 R6 2.03402 0.00001 0.00000 0.00003 0.00003 2.03405 R7 4.04390 0.00004 0.00000 -0.00023 -0.00023 4.04366 R8 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R9 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R10 2.61058 -0.00008 0.00000 -0.00008 -0.00008 2.61050 R11 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R12 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R13 2.61076 0.00001 0.00000 -0.00026 -0.00026 2.61050 R14 2.03402 0.00001 0.00000 0.00003 0.00003 2.03405 R15 2.02997 0.00003 0.00000 0.00008 0.00008 2.03005 R16 2.02949 -0.00001 0.00000 -0.00004 -0.00004 2.02945 A1 1.80486 0.00000 0.00000 -0.00050 -0.00050 1.80436 A2 2.08774 0.00002 0.00000 0.00023 0.00023 2.08797 A3 2.07435 -0.00001 0.00000 0.00007 0.00007 2.07441 A4 1.76488 -0.00004 0.00000 -0.00064 -0.00064 1.76424 A5 1.59505 0.00003 0.00000 0.00018 0.00018 1.59523 A6 2.00143 0.00000 0.00000 0.00021 0.00021 2.00164 A7 2.12398 -0.00004 0.00000 -0.00018 -0.00018 2.12379 A8 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A9 2.04977 0.00002 0.00000 0.00014 0.00014 2.04990 A10 1.80465 -0.00001 0.00000 -0.00014 -0.00014 1.80452 A11 2.08786 0.00002 0.00000 0.00018 0.00018 2.08805 A12 2.07449 -0.00001 0.00000 -0.00008 -0.00008 2.07441 A13 1.76464 -0.00003 0.00000 -0.00041 -0.00041 1.76423 A14 1.59478 0.00002 0.00000 0.00005 0.00005 1.59483 A15 2.00153 0.00000 0.00000 0.00015 0.00015 2.00168 A16 1.80465 -0.00001 0.00000 -0.00014 -0.00014 1.80452 A17 1.59478 0.00002 0.00000 0.00005 0.00005 1.59483 A18 1.76464 -0.00003 0.00000 -0.00041 -0.00041 1.76423 A19 2.07449 -0.00001 0.00000 -0.00008 -0.00008 2.07441 A20 2.08786 0.00002 0.00000 0.00018 0.00018 2.08805 A21 2.00153 0.00000 0.00000 0.00015 0.00015 2.00168 A22 2.12398 -0.00004 0.00000 -0.00018 -0.00018 2.12379 A23 2.04977 0.00002 0.00000 0.00014 0.00014 2.04990 A24 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A25 1.80486 0.00000 0.00000 -0.00050 -0.00050 1.80436 A26 1.59505 0.00003 0.00000 0.00018 0.00018 1.59523 A27 1.76488 -0.00004 0.00000 -0.00064 -0.00064 1.76424 A28 2.07435 -0.00001 0.00000 0.00007 0.00007 2.07441 A29 2.08774 0.00002 0.00000 0.00023 0.00023 2.08797 A30 2.00143 0.00000 0.00000 0.00021 0.00021 2.00164 D1 1.12938 0.00004 0.00000 0.00068 0.00068 1.13006 D2 -1.63851 0.00003 0.00000 0.00040 0.00040 -1.63811 D3 3.07235 -0.00001 0.00000 -0.00037 -0.00037 3.07198 D4 0.30446 -0.00002 0.00000 -0.00064 -0.00064 0.30381 D5 -0.60193 0.00001 0.00000 0.00074 0.00074 -0.60119 D6 2.91337 0.00000 0.00000 0.00046 0.00046 2.91383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00001 0.00000 -0.00004 -0.00004 -2.09674 D9 2.17083 0.00000 0.00000 -0.00022 -0.00022 2.17061 D10 -2.17083 0.00000 0.00000 0.00022 0.00022 -2.17061 D11 2.01565 0.00000 0.00000 0.00018 0.00018 2.01584 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 -0.00001 0.00000 0.00004 0.00004 2.09674 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01565 0.00000 0.00000 -0.00018 -0.00018 -2.01584 D16 -1.12928 -0.00003 0.00000 -0.00086 -0.00086 -1.13014 D17 -3.07185 0.00001 0.00000 -0.00034 -0.00034 -3.07219 D18 0.60164 -0.00002 0.00000 -0.00091 -0.00091 0.60073 D19 1.63861 -0.00002 0.00000 -0.00058 -0.00058 1.63803 D20 -0.30396 0.00002 0.00000 -0.00007 -0.00007 -0.30403 D21 -2.91366 -0.00001 0.00000 -0.00064 -0.00064 -2.91429 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09674 -0.00001 0.00000 -0.00009 -0.00009 2.09665 D24 -2.17078 0.00000 0.00000 0.00002 0.00002 -2.17075 D25 2.17078 0.00000 0.00000 -0.00002 -0.00002 2.17075 D26 -2.01567 0.00000 0.00000 -0.00012 -0.00012 -2.01578 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09674 0.00001 0.00000 0.00009 0.00009 -2.09665 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 0.00000 0.00000 0.00012 0.00012 2.01578 D31 1.12928 0.00003 0.00000 0.00086 0.00086 1.13014 D32 -1.63861 0.00002 0.00000 0.00058 0.00058 -1.63803 D33 -0.60164 0.00002 0.00000 0.00091 0.00091 -0.60073 D34 2.91366 0.00001 0.00000 0.00064 0.00064 2.91429 D35 3.07185 -0.00001 0.00000 0.00034 0.00034 3.07219 D36 0.30396 -0.00002 0.00000 0.00007 0.00007 0.30403 D37 -1.12938 -0.00004 0.00000 -0.00068 -0.00068 -1.13006 D38 0.60193 -0.00001 0.00000 -0.00074 -0.00074 0.60119 D39 -3.07235 0.00001 0.00000 0.00037 0.00037 -3.07198 D40 1.63851 -0.00003 0.00000 -0.00040 -0.00040 1.63811 D41 -2.91337 0.00000 0.00000 -0.00046 -0.00046 -2.91383 D42 -0.30446 0.00002 0.00000 0.00064 0.00064 -0.30381 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.409949D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1393 4.0385 1.5528 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.074 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5528 4.0385 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.411 58.1984 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6188 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8512 121.8227 109.9611 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1202 109.4171 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3899 103.0701 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6735 116.3095 107.7151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6948 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4426 119.6796 115.5066 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4429 115.5066 119.6796 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.399 111.3488 58.1984 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6257 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8596 109.9611 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1064 108.3445 109.4171 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3744 109.4122 103.0701 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6795 107.7151 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.399 111.3488 58.1984 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3744 109.4122 103.0701 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1064 108.3445 109.4171 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8596 109.9611 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6257 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6795 107.7151 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6948 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4429 115.5066 119.6796 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4426 119.6796 115.5066 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.411 58.1984 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3899 103.0701 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.1202 109.4171 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8512 121.8227 109.9611 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6188 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6735 116.3095 107.7151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.709 84.8 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8795 -94.1182 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0324 179.1081 -125.2258 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.444 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.488 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9236 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1321 -119.5367 -121.7602 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3795 116.111 121.0626 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3795 -116.111 -121.0626 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4884 124.3523 117.1773 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1321 119.5367 121.7602 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4884 -124.3523 -117.1773 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7029 -114.6688 -84.8 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0039 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4713 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8855 64.2899 94.1182 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4155 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9404 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1343 121.7602 119.5367 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3763 -121.0626 -116.111 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3763 121.0626 116.111 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4893 -117.1773 -124.3523 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1343 -121.7602 -119.5367 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4893 117.1773 124.3523 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7029 114.6688 84.8 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8855 -64.2899 -94.1182 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4713 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9404 174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0039 -125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4155 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.709 -84.8 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.488 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0324 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8795 94.1182 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9236 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.444 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532343 2.491503 -0.223754 2 6 0 1.311742 1.351325 -0.258689 3 6 0 0.808563 0.141293 -0.695792 4 6 0 -0.690522 -0.326586 0.757883 5 6 0 -0.635858 0.743459 1.629913 6 6 0 -0.966315 2.023757 1.229507 7 1 0 0.937927 3.399470 0.181819 8 1 0 2.184135 1.327304 0.371313 9 1 0 -0.012738 0.641637 2.501638 10 1 0 -1.747746 2.154541 0.504115 11 1 0 -0.850936 2.841147 1.916494 12 1 0 -0.212583 2.633681 -0.984544 13 1 0 1.423856 -0.737673 -0.648726 14 1 0 0.080571 0.137420 -1.485702 15 1 0 -1.454613 -0.341727 0.002979 16 1 0 -0.365076 -1.296017 1.086016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225002 2.803188 2.139939 0.000000 5 C 2.802933 2.780192 2.803188 1.381457 0.000000 6 C 2.139329 2.802933 3.225002 2.413007 1.381553 7 H 1.073960 2.128070 3.376781 4.106968 3.410010 8 H 2.106627 1.076359 2.106545 3.338928 3.142819 9 H 3.338694 3.142819 3.338928 2.106545 1.076359 10 H 2.417053 3.253843 3.468092 2.708896 2.120111 11 H 2.572231 3.410010 4.106968 3.376781 2.128070 12 H 1.074212 2.120111 2.708896 3.468092 3.253843 13 H 3.376829 2.128053 1.073956 2.572573 3.410039 14 H 2.708933 2.120119 1.074218 2.417345 3.253861 15 H 3.467938 3.253861 2.417345 1.074218 2.120119 16 H 4.106844 3.410039 2.572573 1.073956 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572231 0.000000 8 H 3.338694 2.425451 0.000000 9 H 2.106627 3.727058 3.136029 0.000000 10 H 1.074212 2.977677 4.020155 3.047823 0.000000 11 H 1.073960 2.553596 3.727058 2.425451 1.808455 12 H 2.417053 1.808455 3.047823 4.020155 2.191440 13 H 4.106844 4.247573 2.425414 3.727075 4.444435 14 H 3.467938 3.762533 3.047837 4.020177 3.372076 15 H 2.708933 4.444410 4.020177 3.047837 2.562893 16 H 3.376829 4.956106 3.727075 2.425414 3.762544 11 12 13 14 15 11 H 0.000000 12 H 2.977677 0.000000 13 H 4.956106 3.762544 0.000000 14 H 4.444410 2.562893 1.808516 0.000000 15 H 3.762533 3.372076 2.977764 2.191470 0.000000 16 H 4.247573 4.444435 2.553694 2.977764 1.808516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178249 1.206510 1.069665 2 6 0 -0.413635 -0.000008 1.390096 3 6 0 0.178249 -1.206497 1.069969 4 6 0 0.178249 -1.206497 -1.069969 5 6 0 -0.413635 -0.000008 -1.390096 6 6 0 0.178249 1.206510 -1.069665 7 1 0 -0.340493 2.123785 1.276798 8 1 0 -1.475188 -0.000003 1.568014 9 1 0 -1.475188 -0.000003 -1.568014 10 1 0 1.249528 1.281436 -1.095720 11 1 0 -0.340493 2.123785 -1.276798 12 1 0 1.249528 1.281436 1.095720 13 1 0 -0.340557 -2.123789 1.276847 14 1 0 1.249539 -1.281456 1.095735 15 1 0 1.249539 -1.281456 -1.095735 16 1 0 -0.340557 -2.123789 -1.276847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346655 3.7587224 2.3798744 ********************************************************************** 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") 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") (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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03907 -0.94471 -0.87856 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66469 -0.62736 -0.61208 Alpha occ. eigenvalues -- -0.56346 -0.54062 -0.52289 -0.50442 -0.48519 Alpha occ. eigenvalues -- -0.47658 -0.31360 -0.29210 Alpha virt. eigenvalues -- 0.14555 0.17076 0.26440 0.28745 0.30574 Alpha virt. eigenvalues -- 0.31830 0.34074 0.35699 0.37646 0.38696 Alpha virt. eigenvalues -- 0.38920 0.42534 0.43028 0.48099 0.53545 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84098 0.87188 0.96809 Alpha virt. eigenvalues -- 0.96901 0.98639 1.00491 1.01020 1.07040 Alpha virt. eigenvalues -- 1.08303 1.09486 1.12999 1.16162 1.18664 Alpha virt. eigenvalues -- 1.25679 1.25773 1.31741 1.32584 1.32648 Alpha virt. eigenvalues -- 1.36832 1.37304 1.37345 1.40822 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46665 1.47388 1.61235 1.78579 Alpha virt. eigenvalues -- 1.84845 1.86667 1.97403 2.11018 2.63448 Alpha virt. eigenvalues -- 2.69527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342184 0.439045 -0.105731 -0.019995 -0.033014 0.081393 2 C 0.439045 5.281824 0.439368 -0.032972 -0.085922 -0.033014 3 C -0.105731 0.439368 5.342098 0.080987 -0.032972 -0.019995 4 C -0.019995 -0.032972 0.080987 5.342098 0.439368 -0.105731 5 C -0.033014 -0.085922 -0.032972 0.439368 5.281824 0.439045 6 C 0.081393 -0.033014 -0.019995 -0.105731 0.439045 5.342184 7 H 0.392450 -0.044235 0.003247 0.000120 0.000417 -0.009492 8 H -0.043493 0.407765 -0.043494 0.000473 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000473 -0.043494 0.407765 -0.043493 10 H -0.016338 -0.000075 0.000333 0.000909 -0.054285 0.395164 11 H -0.009492 0.000417 0.000120 0.003247 -0.044235 0.392450 12 H 0.395164 -0.054285 0.000909 0.000333 -0.000075 -0.016338 13 H 0.003246 -0.044239 0.392458 -0.009464 0.000417 0.000120 14 H 0.000908 -0.054287 0.395180 -0.016309 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016309 0.395180 -0.054287 0.000908 16 H 0.000120 0.000417 -0.009464 0.392458 -0.044239 0.003246 7 8 9 10 11 12 1 C 0.392450 -0.043493 0.000474 -0.016338 -0.009492 0.395164 2 C -0.044235 0.407765 -0.000293 -0.000075 0.000417 -0.054285 3 C 0.003247 -0.043494 0.000473 0.000333 0.000120 0.000909 4 C 0.000120 0.000473 -0.043494 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407765 -0.054285 -0.044235 -0.000075 6 C -0.009492 0.000474 -0.043493 0.395164 0.392450 -0.016338 7 H 0.468392 -0.002375 -0.000007 0.000228 -0.000082 -0.023498 8 H -0.002375 0.469806 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469806 0.002375 -0.002375 -0.000006 10 H 0.000228 -0.000006 0.002375 0.477481 -0.023498 -0.001583 11 H -0.000082 -0.000007 -0.002375 -0.023498 0.468392 0.000228 12 H -0.023498 0.002375 -0.000006 -0.001583 0.000228 0.477481 13 H -0.000059 -0.002374 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002375 0.001742 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044239 -0.054287 -0.000077 0.000417 3 C 0.392458 0.395180 -0.016309 -0.009464 4 C -0.009464 -0.016309 0.395180 0.392458 5 C 0.000417 -0.000077 -0.054287 -0.044239 6 C 0.000120 0.000332 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002374 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002374 10 H -0.000004 -0.000070 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000070 -0.000004 13 H 0.468364 -0.023499 0.000227 -0.000081 14 H -0.023499 0.477456 -0.001582 0.000227 15 H 0.000227 -0.001582 0.477456 -0.023499 16 H -0.000081 0.000227 -0.023499 0.468364 Mulliken charges: 1 1 C -0.427253 2 C -0.219437 3 C -0.427207 4 C -0.427207 5 C -0.219437 6 C -0.427253 7 H 0.214926 8 H 0.208746 9 H 0.208746 10 H 0.217657 11 H 0.214926 12 H 0.217657 13 H 0.214926 14 H 0.217643 15 H 0.217643 16 H 0.214926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010692 3 C 0.005361 4 C 0.005361 5 C -0.010692 6 C 0.005330 Electronic spatial extent (au): = 587.8416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= -0.0001 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1457 YY= -35.7155 ZZ= -44.8172 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7471 YY= 3.1773 ZZ= -5.9244 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4153 YYY= -0.0040 ZZZ= 0.0000 XYY= -1.4168 XXY= -0.0008 XXZ= 0.0000 XZZ= -2.2604 YZZ= 0.0033 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1195 YYYY= -307.8501 ZZZZ= -435.1925 XXXY= -0.0016 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2307 XXZZ= -75.9972 YYZZ= -116.4634 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.288263969004D+02 E-N=-9.959980757386D+02 KE= 2.312132842264D+02 Symmetry A' KE= 1.154367412005D+02 Symmetry A" KE= 1.157765430259D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|JAB213|08-Dec-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.5323433636,2.4915032469,-0.2237536331|C, 1.3117416408,1.3513246128,-0.2586892495|C,0.8085632904,0.1412934,-0.69 57922708|C,-0.6905219674,-0.3265863973,0.7578826061|C,-0.6358579095,0. 7434589307,1.6299134979|C,-0.9663148735,2.0237567272,1.2295071584|H,0. 9379267508,3.399469783,0.1818190151|H,2.1841347984,1.3273039897,0.3713 126991|H,-0.0127383626,0.6416374714,2.501638046|H,-1.7477459256,2.1545 413287,0.5041153117|H,-0.8509363964,2.8411473512,1.9164938121|H,-0.212 5830347,2.6336813232,-0.9845443325|H,1.4238556599,-0.7376727964,-0.648 7255713|H,0.080570996,0.1374201104,-1.4857018684|H,-1.4546133793,-0.34 17265896,0.0029786093|H,-0.3650763845,-1.2960167318,1.0860160359||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=-231.6028023|RMSD=2.508e-009|RMSF=4 .034e-005|Dipole=-0.043961,0.0036576,-0.044157|Quadrupole=-1.1172602,2 .0375739,-0.9203137,-1.0228801,3.0608319,1.0186528|PG=CS [X(C6H10)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:04:00 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5323433636,2.4915032469,-0.2237536331 C,0,1.3117416408,1.3513246128,-0.2586892495 C,0,0.8085632904,0.1412934,-0.6957922708 C,0,-0.6905219674,-0.3265863973,0.7578826061 C,0,-0.6358579095,0.7434589307,1.6299134979 C,0,-0.9663148735,2.0237567272,1.2295071584 H,0,0.9379267508,3.399469783,0.1818190151 H,0,2.1841347984,1.3273039897,0.3713126991 H,0,-0.0127383626,0.6416374714,2.501638046 H,0,-1.7477459256,2.1545413287,0.5041153117 H,0,-0.8509363964,2.8411473512,1.9164938121 H,0,-0.2125830347,2.6336813232,-0.9845443325 H,0,1.4238556599,-0.7376727964,-0.6487255713 H,0,0.080570996,0.1374201104,-1.4857018684 H,0,-1.4546133793,-0.3417265896,0.0029786093 H,0,-0.3650763845,-1.2960167318,1.0860160359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.411 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6188 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8512 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1202 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3899 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6735 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6948 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4426 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4429 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.399 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6257 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8596 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.1064 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3744 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6795 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.399 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3744 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1064 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8596 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6257 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6795 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6948 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4429 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4426 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.411 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3899 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.1202 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8512 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6188 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6735 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.709 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8795 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0324 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.444 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.488 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9236 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1321 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3795 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3795 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4884 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1321 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4884 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7029 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0039 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4713 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8855 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4155 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9404 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1343 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3763 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3763 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4893 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1343 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4893 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7029 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8855 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4713 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9404 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0039 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4155 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.709 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.488 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0324 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8795 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9236 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.444 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 0.532343 2.491503 -0.223754 2 6 0 1.311742 1.351325 -0.258689 3 6 0 0.808563 0.141293 -0.695792 4 6 0 -0.690522 -0.326586 0.757883 5 6 0 -0.635858 0.743459 1.629913 6 6 0 -0.966315 2.023757 1.229507 7 1 0 0.937927 3.399470 0.181819 8 1 0 2.184135 1.327304 0.371313 9 1 0 -0.012738 0.641637 2.501638 10 1 0 -1.747746 2.154541 0.504115 11 1 0 -0.850936 2.841147 1.916494 12 1 0 -0.212583 2.633681 -0.984544 13 1 0 1.423856 -0.737673 -0.648726 14 1 0 0.080571 0.137420 -1.485702 15 1 0 -1.454613 -0.341727 0.002979 16 1 0 -0.365076 -1.296017 1.086016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225002 2.803188 2.139939 0.000000 5 C 2.802933 2.780192 2.803188 1.381457 0.000000 6 C 2.139329 2.802933 3.225002 2.413007 1.381553 7 H 1.073960 2.128070 3.376781 4.106968 3.410010 8 H 2.106627 1.076359 2.106545 3.338928 3.142819 9 H 3.338694 3.142819 3.338928 2.106545 1.076359 10 H 2.417053 3.253843 3.468092 2.708896 2.120111 11 H 2.572231 3.410010 4.106968 3.376781 2.128070 12 H 1.074212 2.120111 2.708896 3.468092 3.253843 13 H 3.376829 2.128053 1.073956 2.572573 3.410039 14 H 2.708933 2.120119 1.074218 2.417345 3.253861 15 H 3.467938 3.253861 2.417345 1.074218 2.120119 16 H 4.106844 3.410039 2.572573 1.073956 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572231 0.000000 8 H 3.338694 2.425451 0.000000 9 H 2.106627 3.727058 3.136029 0.000000 10 H 1.074212 2.977677 4.020155 3.047823 0.000000 11 H 1.073960 2.553596 3.727058 2.425451 1.808455 12 H 2.417053 1.808455 3.047823 4.020155 2.191440 13 H 4.106844 4.247573 2.425414 3.727075 4.444435 14 H 3.467938 3.762533 3.047837 4.020177 3.372076 15 H 2.708933 4.444410 4.020177 3.047837 2.562893 16 H 3.376829 4.956106 3.727075 2.425414 3.762544 11 12 13 14 15 11 H 0.000000 12 H 2.977677 0.000000 13 H 4.956106 3.762544 0.000000 14 H 4.444410 2.562893 1.808516 0.000000 15 H 3.762533 3.372076 2.977764 2.191470 0.000000 16 H 4.247573 4.444435 2.553694 2.977764 1.808516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178249 1.206510 1.069665 2 6 0 -0.413635 -0.000008 1.390096 3 6 0 0.178249 -1.206497 1.069969 4 6 0 0.178249 -1.206497 -1.069969 5 6 0 -0.413635 -0.000008 -1.390096 6 6 0 0.178249 1.206510 -1.069665 7 1 0 -0.340493 2.123785 1.276798 8 1 0 -1.475188 -0.000003 1.568014 9 1 0 -1.475188 -0.000003 -1.568014 10 1 0 1.249528 1.281436 -1.095720 11 1 0 -0.340493 2.123785 -1.276798 12 1 0 1.249528 1.281436 1.095720 13 1 0 -0.340557 -2.123789 1.276847 14 1 0 1.249539 -1.281456 1.095735 15 1 0 1.249539 -1.281456 -1.095735 16 1 0 -0.340557 -2.123789 -1.276847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346655 3.7587224 2.3798744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8263969004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602802304 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.19D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.23D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.33D-12 4.79D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-13 1.69D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.38D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.14D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.87D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.19D-13 8.09D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 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") 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") (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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03907 -0.94471 -0.87856 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66469 -0.62736 -0.61208 Alpha occ. eigenvalues -- -0.56346 -0.54062 -0.52289 -0.50442 -0.48519 Alpha occ. eigenvalues -- -0.47658 -0.31360 -0.29210 Alpha virt. eigenvalues -- 0.14555 0.17076 0.26440 0.28745 0.30574 Alpha virt. eigenvalues -- 0.31830 0.34074 0.35699 0.37646 0.38696 Alpha virt. eigenvalues -- 0.38920 0.42534 0.43028 0.48099 0.53545 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84098 0.87188 0.96809 Alpha virt. eigenvalues -- 0.96901 0.98639 1.00491 1.01020 1.07040 Alpha virt. eigenvalues -- 1.08303 1.09486 1.12999 1.16162 1.18664 Alpha virt. eigenvalues -- 1.25679 1.25773 1.31741 1.32584 1.32648 Alpha virt. eigenvalues -- 1.36832 1.37304 1.37345 1.40822 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46665 1.47388 1.61235 1.78579 Alpha virt. eigenvalues -- 1.84845 1.86667 1.97403 2.11018 2.63448 Alpha virt. eigenvalues -- 2.69527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342184 0.439045 -0.105731 -0.019995 -0.033014 0.081393 2 C 0.439045 5.281824 0.439368 -0.032972 -0.085922 -0.033014 3 C -0.105731 0.439368 5.342098 0.080987 -0.032972 -0.019995 4 C -0.019995 -0.032972 0.080987 5.342098 0.439368 -0.105731 5 C -0.033014 -0.085922 -0.032972 0.439368 5.281824 0.439045 6 C 0.081393 -0.033014 -0.019995 -0.105731 0.439045 5.342184 7 H 0.392450 -0.044235 0.003247 0.000120 0.000417 -0.009492 8 H -0.043493 0.407765 -0.043494 0.000473 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000473 -0.043494 0.407765 -0.043493 10 H -0.016338 -0.000075 0.000333 0.000909 -0.054285 0.395164 11 H -0.009492 0.000417 0.000120 0.003247 -0.044235 0.392450 12 H 0.395164 -0.054285 0.000909 0.000333 -0.000075 -0.016338 13 H 0.003246 -0.044239 0.392458 -0.009464 0.000417 0.000120 14 H 0.000908 -0.054287 0.395180 -0.016309 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016309 0.395180 -0.054287 0.000908 16 H 0.000120 0.000417 -0.009464 0.392458 -0.044239 0.003246 7 8 9 10 11 12 1 C 0.392450 -0.043493 0.000474 -0.016338 -0.009492 0.395164 2 C -0.044235 0.407765 -0.000293 -0.000075 0.000417 -0.054285 3 C 0.003247 -0.043494 0.000473 0.000333 0.000120 0.000909 4 C 0.000120 0.000473 -0.043494 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407765 -0.054285 -0.044235 -0.000075 6 C -0.009492 0.000474 -0.043493 0.395164 0.392450 -0.016338 7 H 0.468392 -0.002375 -0.000007 0.000228 -0.000082 -0.023498 8 H -0.002375 0.469806 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469806 0.002375 -0.002375 -0.000006 10 H 0.000228 -0.000006 0.002375 0.477481 -0.023498 -0.001583 11 H -0.000082 -0.000007 -0.002375 -0.023498 0.468392 0.000228 12 H -0.023498 0.002375 -0.000006 -0.001583 0.000228 0.477481 13 H -0.000059 -0.002374 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002375 0.001742 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044239 -0.054287 -0.000077 0.000417 3 C 0.392458 0.395180 -0.016309 -0.009464 4 C -0.009464 -0.016309 0.395180 0.392458 5 C 0.000417 -0.000077 -0.054287 -0.044239 6 C 0.000120 0.000332 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002374 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002374 10 H -0.000004 -0.000070 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000070 -0.000004 13 H 0.468364 -0.023499 0.000227 -0.000081 14 H -0.023499 0.477456 -0.001582 0.000227 15 H 0.000227 -0.001582 0.477456 -0.023499 16 H -0.000081 0.000227 -0.023499 0.468364 Mulliken charges: 1 1 C -0.427253 2 C -0.219437 3 C -0.427207 4 C -0.427207 5 C -0.219437 6 C -0.427253 7 H 0.214926 8 H 0.208746 9 H 0.208746 10 H 0.217657 11 H 0.214926 12 H 0.217657 13 H 0.214926 14 H 0.217643 15 H 0.217643 16 H 0.214926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010692 3 C 0.005361 4 C 0.005361 5 C -0.010692 6 C 0.005330 APT charges: 1 1 C 0.064608 2 C -0.169081 3 C 0.064446 4 C 0.064446 5 C -0.169081 6 C 0.064608 7 H 0.004853 8 H 0.022885 9 H 0.022885 10 H 0.003630 11 H 0.004853 12 H 0.003630 13 H 0.004958 14 H 0.003700 15 H 0.003700 16 H 0.004958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073091 2 C -0.146196 3 C 0.073105 4 C 0.073105 5 C -0.146196 6 C 0.073091 Electronic spatial extent (au): = 587.8416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= -0.0001 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1457 YY= -35.7155 ZZ= -44.8172 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7471 YY= 3.1773 ZZ= -5.9244 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4153 YYY= -0.0040 ZZZ= 0.0000 XYY= -1.4168 XXY= -0.0008 XXZ= 0.0000 XZZ= -2.2604 YZZ= 0.0033 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1195 YYYY= -307.8501 ZZZZ= -435.1925 XXXY= -0.0016 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2307 XXZZ= -75.9972 YYZZ= -116.4634 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.288263969004D+02 E-N=-9.959980757391D+02 KE= 2.312132842262D+02 Symmetry A' KE= 1.154367411978D+02 Symmetry A" KE= 1.157765430284D+02 Exact polarizability: 50.327 -0.007 74.233 0.000 0.000 63.747 Approx polarizability: 47.587 -0.011 74.149 0.000 0.000 59.571 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2497 -1.9490 -0.0024 0.0004 0.0007 0.9758 Low frequencies --- 4.7042 155.1893 381.8864 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3269083 1.1619574 6.2552835 Diagonal vibrational hyperpolarizability: -0.5433490 0.0749493 0.0000000 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 -- -840.2497 155.1891 381.8864 Red. masses -- 8.4459 2.2245 5.3768 Frc consts -- 3.5133 0.0316 0.4620 IR Inten -- 1.6378 0.0000 0.0592 Raman Activ -- 26.9616 0.1939 41.8191 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.28 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.28 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.28 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.28 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.07 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.07 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.07 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.07 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2633 442.0112 459.2612 Red. masses -- 4.5473 2.1408 2.1551 Frc consts -- 0.4186 0.2464 0.2678 IR Inten -- 0.0001 12.3409 0.0033 Raman Activ -- 21.0622 18.0765 1.7592 Depolar (P) -- 0.7500 0.7500 0.1205 Depolar (U) -- 0.8571 0.8571 0.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 -0.01 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.01 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.16 0.22 0.09 -0.07 -0.24 -0.06 0.21 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.16 0.22 -0.09 0.07 -0.24 -0.06 0.21 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.07 -0.23 -0.06 -0.21 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.07 -0.23 -0.06 -0.21 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.5561 494.2161 858.2692 Red. masses -- 1.7177 1.8154 1.4371 Frc consts -- 0.2137 0.2613 0.6237 IR Inten -- 2.6531 0.0424 0.1308 Raman Activ -- 0.7076 8.2494 5.1455 Depolar (P) -- 0.7500 0.1991 0.7292 Depolar (U) -- 0.8571 0.3322 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.02 -0.02 0.08 0.05 0.01 -0.04 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.02 -0.02 -0.08 0.05 0.01 0.03 0.00 4 6 0.03 0.09 0.02 -0.02 -0.08 -0.05 0.01 0.03 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.02 -0.02 0.08 -0.05 0.01 -0.04 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.14 0.04 0.00 -0.32 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.14 0.04 0.00 0.32 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.00 0.08 -0.21 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.00 0.08 0.21 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.13 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.5936 871.9149 886.0752 Red. masses -- 1.2606 1.4582 1.0884 Frc consts -- 0.5565 0.6532 0.5035 IR Inten -- 15.9649 72.0056 7.4427 Raman Activ -- 1.1259 6.2357 0.6233 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.18 13 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.18 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.18 16 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.3071 1085.3254 1105.7143 Red. masses -- 1.2300 1.0421 1.8299 Frc consts -- 0.6979 0.7232 1.3181 IR Inten -- 0.0000 0.0000 2.6371 Raman Activ -- 0.7754 3.8354 7.2166 Depolar (P) -- 0.7500 0.7500 0.0456 Depolar (U) -- 0.8571 0.8571 0.0871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.14 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.14 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.4122 1131.0482 1160.8385 Red. masses -- 1.0766 1.9137 1.2606 Frc consts -- 0.7949 1.4424 1.0008 IR Inten -- 0.2023 26.4518 0.1563 Raman Activ -- 0.0002 0.1161 19.2688 Depolar (P) -- 0.6671 0.7500 0.3219 Depolar (U) -- 0.8003 0.8571 0.4871 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.08 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.08 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5697 1188.1910 1198.3509 Red. masses -- 1.2214 1.2176 1.2363 Frc consts -- 0.9727 1.0128 1.0461 IR Inten -- 31.5469 0.0000 0.0013 Raman Activ -- 2.9737 5.3552 6.9514 Depolar (P) -- 0.7500 0.1465 0.7500 Depolar (U) -- 0.8571 0.2556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.05 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.36 11 1 0.02 -0.07 -0.35 0.02 0.05 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.36 13 1 -0.02 -0.07 -0.35 0.02 -0.05 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.37 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.37 16 1 0.02 0.07 -0.35 0.02 -0.05 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.6401 1396.6082 1403.0058 Red. masses -- 1.2704 1.4487 2.0922 Frc consts -- 1.1116 1.6648 2.4265 IR Inten -- 20.3346 3.5702 2.0921 Raman Activ -- 3.2494 7.0397 2.6283 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 13 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.19 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.19 0.23 -0.07 0.41 -0.06 16 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6092 1423.6392 1583.0686 Red. masses -- 1.8745 1.3470 1.3353 Frc consts -- 2.2195 1.6085 1.9716 IR Inten -- 0.1052 0.0000 10.4093 Raman Activ -- 9.9193 8.8022 0.0165 Depolar (P) -- 0.0501 0.7500 0.7482 Depolar (U) -- 0.0954 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.8220 1671.4362 1687.0572 Red. masses -- 1.1983 1.2688 1.4897 Frc consts -- 1.8070 2.0885 2.4982 IR Inten -- 0.0000 0.5835 0.4854 Raman Activ -- 9.3224 3.5514 22.7769 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.03 0.09 0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 -0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.01 0.06 -0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.01 0.06 0.02 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 -0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.03 0.09 -0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.34 -0.11 -0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 -0.01 0.24 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 -0.01 0.24 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.07 -0.41 0.11 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.34 -0.11 0.06 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.07 -0.41 -0.11 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.18 -0.04 0.06 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.04 -0.25 0.08 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.04 -0.25 -0.08 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.18 -0.04 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1813 1747.4517 3302.0549 Red. masses -- 1.2512 2.8531 1.0708 Frc consts -- 2.0985 5.1331 6.8792 IR Inten -- 8.0410 0.0000 0.3642 Raman Activ -- 11.2095 22.0612 20.4852 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 0.02 -0.02 -0.02 0.00 -0.22 0.00 0.04 0.00 -0.01 3 6 -0.04 0.07 0.00 -0.03 0.12 0.02 0.01 -0.02 0.00 4 6 -0.04 0.07 0.00 0.03 -0.12 0.02 -0.01 0.02 0.00 5 6 0.02 -0.02 0.02 0.00 0.22 0.00 -0.04 0.00 -0.01 6 6 -0.03 -0.04 -0.01 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 0.27 0.14 -0.03 -0.20 0.00 -0.01 0.13 -0.22 -0.05 8 1 0.03 0.05 0.00 0.00 0.38 0.00 -0.53 0.00 0.09 9 1 0.03 0.05 0.00 0.00 -0.38 0.00 0.53 0.00 0.09 10 1 -0.05 0.24 -0.04 -0.08 0.30 -0.01 0.19 0.01 0.00 11 1 0.27 0.14 0.03 0.20 0.00 -0.01 -0.13 0.22 -0.05 12 1 -0.05 0.24 0.04 0.08 -0.30 -0.01 -0.19 -0.01 0.00 13 1 0.38 -0.17 0.00 0.20 0.00 0.01 0.13 0.22 -0.05 14 1 -0.07 -0.38 0.08 -0.08 -0.30 0.02 -0.19 0.01 0.00 15 1 -0.07 -0.38 -0.08 0.08 0.30 0.02 0.19 -0.01 0.00 16 1 0.38 -0.17 0.00 -0.20 0.00 0.01 -0.13 -0.22 -0.05 34 35 36 A" A' A" Frequencies -- 3302.9381 3307.3598 3309.0921 Red. masses -- 1.0589 1.0815 1.0755 Frc consts -- 6.8063 6.9700 6.9386 IR Inten -- 0.0000 27.4143 31.1521 Raman Activ -- 27.2337 77.4345 2.2832 Depolar (P) -- 0.7500 0.7043 0.7500 Depolar (U) -- 0.8571 0.8265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.26 -0.05 -0.09 0.15 0.03 0.10 -0.17 -0.03 8 1 0.00 0.00 0.00 0.64 0.00 -0.11 0.41 0.00 -0.07 9 1 0.00 0.00 0.00 0.64 0.00 0.11 -0.41 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.16 0.26 -0.05 -0.09 0.15 -0.03 -0.10 0.17 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.16 -0.26 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.16 0.26 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5498 3324.7015 3379.7066 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8458 6.9326 7.5044 IR Inten -- 31.1309 1.0338 0.0000 Raman Activ -- 0.3054 362.5827 23.4136 Depolar (P) -- 0.7500 0.0783 0.7500 Depolar (U) -- 0.8571 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.34 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.31 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.34 0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.31 -0.03 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.03 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3383.8137 3396.8073 3403.6432 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5730 7.6027 IR Inten -- 1.5598 12.4234 40.2459 Raman Activ -- 36.1694 92.1265 97.2822 Depolar (P) -- 0.7500 0.7500 0.6069 Depolar (U) -- 0.8571 0.8571 0.7554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.98773 480.14751 758.33466 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18039 0.11422 Rotational constants (GHZ): 4.53467 3.75872 2.37987 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.3 (Joules/Mol) 95.30266 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.28 549.45 568.70 635.95 660.77 (Kelvin) 661.20 711.07 1234.86 1245.39 1254.49 1274.86 1411.88 1561.54 1590.87 1610.58 1627.32 1670.19 1672.68 1709.54 1724.16 1753.35 2009.41 2018.61 2039.62 2048.30 2277.68 2301.78 2404.82 2427.30 2427.47 2514.19 4750.91 4752.19 4758.55 4761.04 4773.21 4783.50 4862.64 4868.55 4887.24 4897.08 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.943 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.817 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257589D-56 -56.589073 -130.301156 Total V=0 0.185429D+14 13.268178 30.551109 Vib (Bot) 0.646741D-69 -69.189269 -159.314180 Vib (Bot) 1 0.130460D+01 0.115479 0.265900 Vib (Bot) 2 0.472829D+00 -0.325296 -0.749023 Vib (Bot) 3 0.452489D+00 -0.344392 -0.792993 Vib (Bot) 4 0.390474D+00 -0.408407 -0.940393 Vib (Bot) 5 0.370578D+00 -0.431121 -0.992692 Vib (Bot) 6 0.370250D+00 -0.431505 -0.993578 Vib (Bot) 7 0.334256D+00 -0.475920 -1.095847 Vib (V=0) 0.465566D+01 0.667982 1.538085 Vib (V=0) 1 0.189714D+01 0.278099 0.640346 Vib (V=0) 2 0.118816D+01 0.074876 0.172407 Vib (V=0) 3 0.117435D+01 0.069797 0.160714 Vib (V=0) 4 0.113441D+01 0.054768 0.126109 Vib (V=0) 5 0.112236D+01 0.050131 0.115431 Vib (V=0) 6 0.112216D+01 0.050055 0.115257 Vib (V=0) 7 0.110144D+01 0.041960 0.096616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136270D+06 5.134399 11.822391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003959 0.000009767 0.000006865 2 6 -0.000040979 -0.000090027 0.000046994 3 6 0.000107215 0.000082800 -0.000058633 4 6 -0.000079182 0.000024624 0.000122117 5 6 0.000071545 -0.000054907 -0.000062121 6 6 0.000003468 0.000012085 -0.000000338 7 1 -0.000030656 -0.000007472 0.000027852 8 1 0.000009402 0.000000144 0.000008252 9 1 0.000007984 -0.000000299 0.000009627 10 1 -0.000028224 -0.000010168 -0.000014968 11 1 0.000028229 0.000010907 -0.000029249 12 1 -0.000011654 -0.000004996 -0.000031036 13 1 -0.000029025 -0.000008234 0.000024532 14 1 -0.000018742 0.000012275 -0.000006985 15 1 -0.000010756 0.000014768 -0.000014729 16 1 0.000025333 0.000008732 -0.000028179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122117 RMS 0.000040339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076585 RMS 0.000022800 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 --- -0.07808 0.00294 0.00915 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03760 0.03993 Eigenvalues --- 0.04924 0.04997 0.05488 0.05885 0.06445 Eigenvalues --- 0.06456 0.06624 0.06646 0.06913 0.07540 Eigenvalues --- 0.08515 0.08747 0.10161 0.13080 0.13198 Eigenvalues --- 0.14247 0.16303 0.22095 0.38556 0.38614 Eigenvalues --- 0.38965 0.39091 0.39278 0.39610 0.39764 Eigenvalues --- 0.39800 0.39880 0.40187 0.40264 0.48008 Eigenvalues --- 0.48497 0.57754 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55534 -0.55509 -0.15007 -0.15007 0.14996 R10 D6 D41 D21 D34 1 0.14996 0.11754 -0.11754 0.11749 -0.11749 Angle between quadratic step and forces= 62.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047617 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.26D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.00001 0.00000 -0.00021 -0.00021 2.61055 R2 4.04275 -0.00006 0.00000 0.00123 0.00123 4.04398 R3 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R4 2.02997 0.00003 0.00000 0.00007 0.00007 2.03003 R5 2.61058 -0.00008 0.00000 -0.00002 -0.00002 2.61055 R6 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R7 4.04390 0.00004 0.00000 0.00008 0.00008 4.04398 R8 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R9 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R10 2.61058 -0.00008 0.00000 -0.00002 -0.00002 2.61055 R11 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R12 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R13 2.61076 0.00001 0.00000 -0.00021 -0.00021 2.61055 R14 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R15 2.02997 0.00003 0.00000 0.00007 0.00007 2.03003 R16 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 A1 1.80486 0.00000 0.00000 -0.00045 -0.00045 1.80442 A2 2.08774 0.00002 0.00000 0.00036 0.00036 2.08810 A3 2.07435 -0.00001 0.00000 0.00004 0.00004 2.07439 A4 1.76488 -0.00004 0.00000 -0.00082 -0.00082 1.76406 A5 1.59505 0.00003 0.00000 0.00007 0.00007 1.59512 A6 2.00143 0.00000 0.00000 0.00022 0.00022 2.00165 A7 2.12398 -0.00004 0.00000 -0.00019 -0.00019 2.12379 A8 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A9 2.04977 0.00002 0.00000 0.00013 0.00013 2.04989 A10 1.80465 -0.00001 0.00000 -0.00024 -0.00024 1.80442 A11 2.08786 0.00002 0.00000 0.00024 0.00024 2.08810 A12 2.07449 -0.00001 0.00000 -0.00011 -0.00011 2.07439 A13 1.76464 -0.00003 0.00000 -0.00058 -0.00058 1.76406 A14 1.59478 0.00002 0.00000 0.00034 0.00034 1.59512 A15 2.00153 0.00000 0.00000 0.00012 0.00012 2.00165 A16 1.80465 -0.00001 0.00000 -0.00024 -0.00024 1.80442 A17 1.59478 0.00002 0.00000 0.00034 0.00034 1.59512 A18 1.76464 -0.00003 0.00000 -0.00058 -0.00058 1.76406 A19 2.07449 -0.00001 0.00000 -0.00011 -0.00011 2.07439 A20 2.08786 0.00002 0.00000 0.00024 0.00024 2.08810 A21 2.00153 0.00000 0.00000 0.00012 0.00012 2.00165 A22 2.12398 -0.00004 0.00000 -0.00019 -0.00019 2.12379 A23 2.04977 0.00002 0.00000 0.00013 0.00013 2.04989 A24 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A25 1.80486 0.00000 0.00000 -0.00045 -0.00045 1.80442 A26 1.59505 0.00003 0.00000 0.00007 0.00007 1.59512 A27 1.76488 -0.00004 0.00000 -0.00082 -0.00082 1.76406 A28 2.07435 -0.00001 0.00000 0.00004 0.00004 2.07439 A29 2.08774 0.00002 0.00000 0.00036 0.00036 2.08810 A30 2.00143 0.00000 0.00000 0.00022 0.00022 2.00165 D1 1.12938 0.00004 0.00000 0.00076 0.00076 1.13015 D2 -1.63851 0.00003 0.00000 0.00050 0.00050 -1.63801 D3 3.07235 -0.00001 0.00000 -0.00040 -0.00040 3.07194 D4 0.30446 -0.00002 0.00000 -0.00067 -0.00067 0.30379 D5 -0.60193 0.00001 0.00000 0.00093 0.00093 -0.60100 D6 2.91337 0.00000 0.00000 0.00067 0.00067 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00001 0.00000 0.00001 0.00001 -2.09669 D9 2.17083 0.00000 0.00000 -0.00013 -0.00013 2.17070 D10 -2.17083 0.00000 0.00000 0.00013 0.00013 -2.17070 D11 2.01565 0.00000 0.00000 0.00014 0.00014 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 -0.00001 0.00000 -0.00001 -0.00001 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01565 0.00000 0.00000 -0.00014 -0.00014 -2.01580 D16 -1.12928 -0.00003 0.00000 -0.00087 -0.00087 -1.13015 D17 -3.07185 0.00001 0.00000 -0.00010 -0.00010 -3.07194 D18 0.60164 -0.00002 0.00000 -0.00064 -0.00064 0.60100 D19 1.63861 -0.00002 0.00000 -0.00061 -0.00061 1.63801 D20 -0.30396 0.00002 0.00000 0.00017 0.00017 -0.30379 D21 -2.91366 -0.00001 0.00000 -0.00038 -0.00038 -2.91403 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09674 -0.00001 0.00000 -0.00005 -0.00005 2.09669 D24 -2.17078 0.00000 0.00000 0.00008 0.00008 -2.17070 D25 2.17078 0.00000 0.00000 -0.00008 -0.00008 2.17070 D26 -2.01567 0.00000 0.00000 -0.00013 -0.00013 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09674 0.00001 0.00000 0.00005 0.00005 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 0.00000 0.00000 0.00013 0.00013 2.01580 D31 1.12928 0.00003 0.00000 0.00087 0.00087 1.13015 D32 -1.63861 0.00002 0.00000 0.00061 0.00061 -1.63801 D33 -0.60164 0.00002 0.00000 0.00064 0.00064 -0.60100 D34 2.91366 0.00001 0.00000 0.00038 0.00038 2.91403 D35 3.07185 -0.00001 0.00000 0.00010 0.00010 3.07194 D36 0.30396 -0.00002 0.00000 -0.00017 -0.00017 0.30379 D37 -1.12938 -0.00004 0.00000 -0.00076 -0.00076 -1.13015 D38 0.60193 -0.00001 0.00000 -0.00093 -0.00093 0.60100 D39 -3.07235 0.00001 0.00000 0.00040 0.00040 -3.07194 D40 1.63851 -0.00003 0.00000 -0.00050 -0.00050 1.63801 D41 -2.91337 0.00000 0.00000 -0.00067 -0.00067 -2.91404 D42 -0.30446 0.00002 0.00000 0.00067 0.00067 -0.30379 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001780 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.866109D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1393 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.074 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.411 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6188 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8512 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1202 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3899 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6948 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4426 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4429 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.399 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6257 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8596 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1064 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3744 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6795 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.399 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3744 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1064 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8596 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6257 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6795 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6948 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4429 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4426 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.411 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3899 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.1202 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8512 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6188 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6735 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.709 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8795 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0324 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.444 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.488 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9236 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1321 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3795 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3795 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4884 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1321 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4884 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7029 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0039 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4713 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8855 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4155 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9404 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1343 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3763 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3763 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4893 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1343 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4893 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7029 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8855 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4713 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9404 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0039 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4155 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.709 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.488 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0324 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8795 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9236 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|JAB213|08-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.5323433636,2.4915032469,-0.2237536331|C,1.3 117416408,1.3513246128,-0.2586892495|C,0.8085632904,0.1412934,-0.69579 22708|C,-0.6905219674,-0.3265863973,0.7578826061|C,-0.6358579095,0.743 4589307,1.6299134979|C,-0.9663148735,2.0237567272,1.2295071584|H,0.937 9267508,3.399469783,0.1818190151|H,2.1841347984,1.3273039897,0.3713126 991|H,-0.0127383626,0.6416374714,2.501638046|H,-1.7477459256,2.1545413 287,0.5041153117|H,-0.8509363964,2.8411473512,1.9164938121|H,-0.212583 0347,2.6336813232,-0.9845443325|H,1.4238556599,-0.7376727964,-0.648725 5713|H,0.080570996,0.1374201104,-1.4857018684|H,-1.4546133793,-0.34172 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:04:09 2015.