Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1556. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 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=1/1,2,3; 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=1/1,2,3; 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 0.64765 0.76759 2.80676 C 0.36587 1.09661 1.5639 C -0.44631 0.25316 0.61227 C 0.64143 -0.08645 -0.44259 C 1.8207 0.64241 0.15307 C 2.90758 0.06153 0.61513 H 1.24274 1.39876 3.43892 H 0.74026 2.02189 1.15949 H 1.72635 1.71404 0.20328 H 3.03785 -1.00469 0.58247 H 3.71384 0.62643 1.04287 H 0.29208 -0.14666 3.24561 H -1.26988 0.8007 0.16464 H -0.85657 -0.63474 1.08134 H 0.80825 -1.15449 -0.53301 H 0.36784 0.28937 -1.4236 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64143 -0.08645 -0.44259 C 1.8207 0.64241 0.15307 C 2.90758 0.06153 0.61513 C 0.64765 0.76759 2.80676 C 0.36587 1.09661 1.5639 C -0.44631 0.25316 0.61227 H 0.36784 0.28937 -1.4236 H 1.72635 1.71404 0.20328 H 0.74026 2.02189 1.15949 H -0.85657 -0.63474 1.08134 H -1.26988 0.8007 0.16464 H 0.80825 -1.15449 -0.53301 H 3.71384 0.62643 1.04287 H 3.03785 -1.00469 0.58247 H 0.29208 -0.14666 3.24561 H 1.24274 1.39876 3.43892 Iteration 1 RMS(Cart)= 0.07935578 RMS(Int)= 0.77742770 Iteration 2 RMS(Cart)= 0.05044062 RMS(Int)= 0.77249369 Iteration 3 RMS(Cart)= 0.04735229 RMS(Int)= 0.77117876 Iteration 4 RMS(Cart)= 0.04176575 RMS(Int)= 0.77284371 Iteration 5 RMS(Cart)= 0.03769178 RMS(Int)= 0.77621849 Iteration 6 RMS(Cart)= 0.03451641 RMS(Int)= 0.78026529 Iteration 7 RMS(Cart)= 0.03087349 RMS(Int)= 0.78485099 Iteration 8 RMS(Cart)= 0.00384695 RMS(Int)= 0.78725597 Iteration 9 RMS(Cart)= 0.00182263 RMS(Int)= 0.78813263 Iteration 10 RMS(Cart)= 0.00073610 RMS(Int)= 0.78845052 Iteration 11 RMS(Cart)= 0.00031761 RMS(Int)= 0.78856504 Iteration 12 RMS(Cart)= 0.00014687 RMS(Int)= 0.78860610 Iteration 13 RMS(Cart)= 0.00007220 RMS(Int)= 0.78862075 Iteration 14 RMS(Cart)= 0.00003707 RMS(Int)= 0.78862594 Iteration 15 RMS(Cart)= 0.00001954 RMS(Int)= 0.78862777 Iteration 16 RMS(Cart)= 0.00001046 RMS(Int)= 0.78862842 Iteration 17 RMS(Cart)= 0.00000564 RMS(Int)= 0.78862865 Iteration 18 RMS(Cart)= 0.00000306 RMS(Int)= 0.78862873 Iteration 19 RMS(Cart)= 0.00000166 RMS(Int)= 0.78862877 Iteration 20 RMS(Cart)= 0.00000090 RMS(Int)= 0.78862878 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.78862879 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.78862880 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.78862880 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.78862880 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.78862880 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.78862880 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78862880 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78862880 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.78862880 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6474 0.1821 0.1602 0.8797 2 6.0968 4.5503 -1.5812 -1.5466 0.9781 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8513 2.6567 -0.1821 -0.1947 1.0691 6 2.0352 2.0351 0.0000 0.0000 7 2.9344 4.4806 1.5812 1.5462 0.9779 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6910 -0.1821 -0.1603 0.8806 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6812 0.1821 0.1940 1.0655 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 1.1188 1.4265 0.3133 0.3077 0.9822 18 2.1268 2.1081 -0.0796 -0.0188 0.2356 19 2.1264 2.0910 -0.0784 -0.0354 0.4511 20 1.7117 1.7530 0.1146 0.0413 0.3604 21 1.8997 1.9123 0.0303 0.0126 0.4176 22 2.0299 2.0047 -0.0750 -0.0252 0.3361 23 2.1786 2.1721 -0.0001 -0.0065 24 2.0886 2.0478 -0.0363 -0.0408 1.1238 25 2.0159 2.0620 0.0365 0.0461 1.2648 26 1.7453 1.4403 -0.3132 -0.3050 0.9740 27 1.9676 2.0841 0.0797 0.1165 1.4621 28 1.9697 2.0657 0.0783 0.0960 1.2269 29 1.9408 1.9210 -0.1146 -0.0198 0.1730 30 1.9602 2.0155 -0.0304 0.0553 -1.8172 31 1.8799 1.8962 0.0750 0.0163 0.2175 32 1.7453 1.4389 -0.3133 -0.3064 0.9780 33 1.9602 1.9304 -0.0303 -0.0299 0.9857 34 1.9408 1.8833 -0.1146 -0.0576 0.5023 35 1.9696 2.0772 0.0784 0.1076 1.3719 36 1.9676 2.0951 0.0796 0.1275 1.6017 37 1.8800 1.9514 0.0750 0.0714 0.9524 38 2.1783 2.1850 0.0001 0.0067 39 2.0159 2.0382 0.0363 0.0222 0.6121 40 2.0888 2.0574 -0.0365 -0.0314 0.8619 41 1.1190 1.4255 0.3132 0.3064 0.9786 42 1.8994 1.8251 0.0304 -0.0743 -2.4412 43 1.7115 1.7029 0.1146 -0.0087 -0.0757 44 2.1262 2.0980 -0.0783 -0.0283 0.3613 45 2.1270 2.1171 -0.0797 -0.0099 0.1239 46 2.0300 2.0363 -0.0750 0.0063 -0.0842 47 1.6735 1.8523 0.1639 0.1788 1.0911 48 -1.4497 -1.3465 0.1637 0.1032 0.6303 49 3.1260 -2.7333 -2.6728 -5.8593 2.1922 50 0.0028 0.3511 0.4687 0.3483 0.7432 51 -0.0188 -0.0303 -0.0330 -0.0116 0.3507 52 3.1412 3.0540 -0.0331 -0.0871 2.6323 53 0.0003 -0.0022 -0.0001 -0.0025 54 -2.0416 -2.0820 -0.0256 -0.0404 1.5762 55 2.1225 2.1040 -0.0202 -0.0185 0.9146 56 -2.1218 -2.0956 0.0198 0.0262 1.3213 57 2.1195 2.1078 -0.0057 -0.0117 58 0.0004 0.0107 -0.0002 0.0102 59 2.0421 2.0709 0.0253 0.0287 1.1353 60 0.0003 -0.0089 -0.0002 -0.0092 61 -2.1188 -2.1061 0.0053 0.0128 62 -2.0017 -1.8587 0.1642 0.1430 0.8710 63 2.2191 2.5246 -2.6725 0.3055 -0.1143 64 0.0843 0.1480 -0.0328 0.0638 -1.9452 65 1.1222 1.3405 0.1636 0.2183 1.3345 66 -0.9402 -0.5594 0.4685 0.3808 0.8127 67 -3.0750 -2.9359 3.1082 0.1391 0.0447 68 0.0000 0.0015 0.0001 0.0015 69 2.0928 2.0648 -0.0253 -0.0280 1.1057 70 -2.0821 -2.0790 -0.0198 0.0032 -0.1595 71 2.0821 2.0722 0.0202 -0.0099 -0.4915 72 -2.1083 -2.1477 -0.0053 -0.0394 73 0.0000 -0.0083 0.0002 -0.0082 74 -2.0929 -2.0565 0.0256 0.0364 1.4196 75 -0.0001 0.0068 0.0002 0.0069 76 2.1082 2.1463 0.0057 0.0381 77 2.0012 1.8277 -0.1639 -0.1735 1.0591 78 -1.1223 -1.2346 -0.1637 -0.1123 0.6860 79 -0.0847 -0.0819 0.0330 0.0028 0.0851 80 3.0750 3.1390 0.0331 0.0640 1.9339 81 -2.2196 -2.5993 2.6728 -0.3798 -0.1421 82 0.9401 0.6216 -0.4687 -0.3186 0.6797 83 -1.6733 -1.8203 -0.1642 -0.1470 0.8953 84 0.0187 -0.0390 0.0328 -0.0577 -1.7620 85 -3.1258 2.8252 2.6725 5.9511 2.2268 86 1.4494 1.2411 -0.1636 -0.2083 1.2732 87 3.1415 3.0224 -3.1082 -0.1191 0.0383 88 -0.0031 -0.3965 -0.4685 -0.3934 0.8396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4079 3.2263 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4058 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.077 1.077 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3711 1.5528 3.2263 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.424 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4188 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.077 1.0769 1.077 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7305 64.1011 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.7841 121.8587 112.736 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.8075 121.8337 112.8495 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.4374 98.0714 111.2006 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.5682 108.8436 112.3138 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.8633 116.3073 107.7157 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4495 124.8238 124.8066 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3278 119.6657 115.505 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.1448 115.5029 119.6804 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.5246 100.0 64.1156 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.4102 112.736 121.8659 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.3578 112.8557 121.825 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.0638 111.2001 98.0644 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.4817 112.313 108.8256 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.6463 107.7113 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4449 100.0 64.1011 estimate D2E/DX2 ! ! A17 A(3,4,15) 110.6035 112.3138 108.8436 estimate D2E/DX2 ! ! A18 A(3,4,16) 107.9032 111.2006 98.0714 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.0121 112.8495 121.8337 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0421 112.736 121.8587 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.807 107.7157 116.3073 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.1927 124.8066 124.8238 estimate D2E/DX2 ! ! A23 A(4,5,9) 116.7784 115.505 119.6657 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.8801 119.6804 115.5029 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.6733 64.1156 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 104.5687 108.8256 112.313 estimate D2E/DX2 ! ! A27 A(1,6,11) 97.5672 98.0644 111.2001 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.2046 121.825 112.8557 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.3003 121.8659 112.736 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.671 116.3089 107.7113 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 106.1276 95.8842 114.6604 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -77.1505 -83.0641 -64.3009 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.6048 179.1089 -127.1727 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 20.117 0.1605 53.866 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -1.7381 -1.0752 -4.8556 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 174.9837 179.9765 176.183 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1274 0.0144 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.2907 -116.975 -119.9133 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.5517 121.6094 119.2964 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.0685 -121.5712 -119.2967 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7681 121.4394 120.79 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.6105 0.0238 -0.0002 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.652 117.0049 119.9064 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.5114 0.0155 -0.0069 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.669 -121.4001 -120.7971 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -106.4951 -114.6886 -95.8752 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6466 127.1451 -179.0967 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.4821 4.8292 1.0735 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 76.8078 64.2989 83.0458 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -32.0505 -53.8673 -0.1757 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -168.2151 -176.1832 179.9945 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0855 0.0 0.0144 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.3024 119.9064 117.0049 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.1153 -119.2967 -121.5712 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7281 119.2964 121.6094 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.0551 -120.7971 -121.4001 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.4728 -0.0002 0.0238 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.8277 -119.9133 -116.975 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.3891 -0.0069 0.0155 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.9714 120.79 121.4394 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 104.7173 114.6604 95.8842 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.7367 -64.3009 -83.0641 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -4.6948 -4.8556 -1.0752 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 179.8512 176.183 179.9765 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -148.9317 -127.1727 179.1089 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6144 53.866 0.1605 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -104.2965 -95.8752 -114.6886 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.2352 1.0735 4.8292 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 161.8748 -179.0967 127.1451 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.1119 83.0458 64.2989 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 173.1732 179.9945 -176.1832 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.7167 -0.1757 -53.8673 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 1.015900 0.612644 2.596064 2 6 0 0.339716 1.055566 1.451840 3 6 0 -0.732902 0.375663 0.848841 4 6 0 0.911571 -0.135299 -0.781046 5 6 0 1.740055 0.631798 0.086744 6 6 0 2.714929 0.098745 0.969058 7 1 0 1.551309 1.307567 3.225097 8 1 0 0.633395 2.006853 1.041189 9 1 0 1.557154 1.692589 0.119887 10 1 0 2.851074 -0.969529 1.046707 11 1 0 3.497559 0.718105 1.380323 12 1 0 0.700295 -0.294997 3.088360 13 1 0 -1.534943 0.942364 0.400696 14 1 0 -1.156166 -0.473708 1.363809 15 1 0 1.065372 -1.202134 -0.844146 16 1 0 0.585361 0.279222 -1.722865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400947 0.000000 3 C 2.483396 1.405840 0.000000 4 C 3.460517 2.594409 2.371055 0.000000 5 C 2.611791 2.001004 2.600367 1.424038 0.000000 6 C 2.407891 2.605806 3.461022 2.523835 1.418803 7 H 1.079473 2.162384 3.425297 4.305846 3.215827 8 H 2.123150 1.076954 2.136480 2.826082 2.006599 9 H 2.755120 1.913649 2.740442 2.137670 1.076954 10 H 2.876046 3.251471 3.833220 2.792543 2.172588 11 H 2.765462 3.176629 4.277446 3.476658 2.183945 12 H 1.079710 2.152263 2.742131 3.878459 3.309040 13 H 3.381590 2.152223 1.079470 2.922893 3.304638 14 H 2.723322 2.141049 1.079710 2.998409 3.352780 15 H 3.889848 3.300809 2.930774 1.079710 2.164500 16 H 4.353123 3.277469 2.891503 1.079473 2.175388 6 7 8 9 10 6 C 0.000000 7 H 2.811578 0.000000 8 H 2.824688 2.470025 0.000000 9 H 2.145198 3.128994 1.341972 0.000000 10 H 1.079710 3.408802 3.711735 3.101628 0.000000 11 H 1.079470 2.745641 3.159006 2.510675 1.837757 12 H 2.950462 1.819651 3.081217 3.673763 3.041248 13 H 4.369914 4.199472 2.499011 3.194175 4.828023 14 H 3.933054 3.737346 3.075678 3.688128 4.050230 15 H 2.775074 4.805567 3.746824 3.090410 2.611161 16 H 3.437162 5.145180 3.259910 2.517484 3.789903 11 12 13 14 15 11 H 0.000000 12 H 3.430518 0.000000 13 H 5.131865 3.708219 0.000000 14 H 4.803941 2.540170 1.753943 0.000000 15 H 3.814592 4.052257 3.593069 3.215728 0.000000 16 H 4.278235 4.846733 3.073265 3.623172 1.788008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221340 1.214248 -0.196254 2 6 0 0.985784 -0.019288 0.424677 3 6 0 1.155554 -1.268276 -0.197893 4 6 0 -1.215365 -1.242912 -0.198736 5 6 0 -1.014847 0.018966 0.430024 6 6 0 -1.185633 1.280746 -0.195873 7 1 0 1.441378 2.094254 0.388927 8 1 0 0.704595 -0.003852 1.464159 9 1 0 -0.637107 0.004037 1.438448 10 1 0 -1.455935 1.337177 -1.239677 11 1 0 -1.302814 2.183364 0.384476 12 1 0 1.583732 1.242829 -1.212929 13 1 0 1.516753 -2.104535 0.381297 14 1 0 1.620137 -1.296752 -1.172124 15 1 0 -1.595268 -1.270084 -1.209038 16 1 0 -1.556464 -2.087343 0.380790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210030 3.9217820 2.3853347 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.6718203702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724306. 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) = -231.438335251 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.17735 -11.17418 -11.17399 -11.17237 -11.16898 Alpha occ. eigenvalues -- -11.16460 -1.11100 -1.01797 -0.92944 -0.88051 Alpha occ. eigenvalues -- -0.82010 -0.71564 -0.66674 -0.61333 -0.60567 Alpha occ. eigenvalues -- -0.56962 -0.54184 -0.53567 -0.51064 -0.49296 Alpha occ. eigenvalues -- -0.45224 -0.27273 -0.24907 Alpha virt. eigenvalues -- 0.10668 0.11264 0.24294 0.29387 0.31164 Alpha virt. eigenvalues -- 0.31985 0.34880 0.35122 0.36178 0.36459 Alpha virt. eigenvalues -- 0.37261 0.39893 0.48327 0.50282 0.54347 Alpha virt. eigenvalues -- 0.57953 0.62575 0.82492 0.85969 0.95186 Alpha virt. eigenvalues -- 0.96659 0.98216 1.02228 1.03009 1.03715 Alpha virt. eigenvalues -- 1.05012 1.07587 1.11275 1.16844 1.22067 Alpha virt. eigenvalues -- 1.23335 1.26208 1.27754 1.31731 1.32163 Alpha virt. eigenvalues -- 1.35810 1.36214 1.37079 1.37434 1.38432 Alpha virt. eigenvalues -- 1.44895 1.45794 1.60745 1.62809 1.70822 Alpha virt. eigenvalues -- 1.78003 1.83208 2.07086 2.13368 2.38566 Alpha virt. eigenvalues -- 3.02105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295605 0.495544 -0.078513 -0.004409 -0.065823 -0.011537 2 C 0.495544 5.856114 0.433229 -0.058297 -0.499957 -0.061244 3 C -0.078513 0.433229 5.267510 0.074712 -0.062704 -0.004589 4 C -0.004409 -0.058297 0.074712 5.248463 0.438584 -0.071353 5 C -0.065823 -0.499957 -0.062704 0.438584 5.851761 0.503402 6 C -0.011537 -0.061244 -0.004589 -0.071353 0.503402 5.273442 7 H 0.392516 -0.050027 0.002155 -0.000029 0.000901 -0.001262 8 H -0.043823 0.423518 -0.041995 0.002437 -0.045697 0.001593 9 H 0.001032 -0.032783 0.001414 -0.046736 0.415372 -0.045141 10 H -0.001230 0.001238 0.000151 0.000675 -0.050834 0.393626 11 H -0.001217 0.000730 -0.000030 0.001842 -0.047474 0.390817 12 H 0.397916 -0.053288 0.000234 0.000144 0.001029 -0.000885 13 H 0.002394 -0.050170 0.391007 -0.002072 0.000510 -0.000012 14 H -0.000614 -0.054998 0.396097 -0.000656 0.001193 0.000138 15 H 0.000155 0.001392 -0.001204 0.392188 -0.052292 0.000194 16 H -0.000016 0.000424 -0.002371 0.390240 -0.047701 0.001961 7 8 9 10 11 12 1 C 0.392516 -0.043823 0.001032 -0.001230 -0.001217 0.397916 2 C -0.050027 0.423518 -0.032783 0.001238 0.000730 -0.053288 3 C 0.002155 -0.041995 0.001414 0.000151 -0.000030 0.000234 4 C -0.000029 0.002437 -0.046736 0.000675 0.001842 0.000144 5 C 0.000901 -0.045697 0.415372 -0.050834 -0.047474 0.001029 6 C -0.001262 0.001593 -0.045141 0.393626 0.390817 -0.000885 7 H 0.467017 -0.000893 0.000120 0.000009 -0.000124 -0.023852 8 H -0.000893 0.472718 -0.020844 -0.000068 0.000102 0.002000 9 H 0.000120 -0.020844 0.493268 0.001954 -0.000716 -0.000062 10 H 0.000009 -0.000068 0.001954 0.460549 -0.021900 -0.000159 11 H -0.000124 0.000102 -0.000716 -0.021900 0.457834 0.000003 12 H -0.023852 0.002000 -0.000062 -0.000159 0.000003 0.467139 13 H -0.000062 -0.002196 0.000120 0.000001 -0.000001 -0.000003 14 H 0.000039 0.002250 -0.000073 -0.000015 0.000001 0.001683 15 H 0.000001 -0.000080 0.002225 0.001488 0.000020 -0.000016 16 H 0.000000 0.000095 -0.001839 -0.000010 -0.000044 0.000001 13 14 15 16 1 C 0.002394 -0.000614 0.000155 -0.000016 2 C -0.050170 -0.054998 0.001392 0.000424 3 C 0.391007 0.396097 -0.001204 -0.002371 4 C -0.002072 -0.000656 0.392188 0.390240 5 C 0.000510 0.001193 -0.052292 -0.047701 6 C -0.000012 0.000138 0.000194 0.001961 7 H -0.000062 0.000039 0.000001 0.000000 8 H -0.002196 0.002250 -0.000080 0.000095 9 H 0.000120 -0.000073 0.002225 -0.001839 10 H 0.000001 -0.000015 0.001488 -0.000010 11 H -0.000001 0.000001 0.000020 -0.000044 12 H -0.000003 0.001683 -0.000016 0.000001 13 H 0.483401 -0.032971 0.000010 -0.000117 14 H -0.032971 0.483918 -0.000155 0.000005 15 H 0.000010 -0.000155 0.475494 -0.028346 16 H -0.000117 0.000005 -0.028346 0.471160 Mulliken charges: 1 1 C -0.377980 2 C -0.351425 3 C -0.375104 4 C -0.365731 5 C -0.340269 6 C -0.369149 7 H 0.213490 8 H 0.250883 9 H 0.232688 10 H 0.214526 11 H 0.220156 12 H 0.208114 13 H 0.210160 14 H 0.204158 15 H 0.208925 16 H 0.216559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043624 2 C -0.100542 3 C 0.039214 4 C 0.059753 5 C -0.107581 6 C 0.065532 Electronic spatial extent (au): = 591.8174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0828 Y= 0.2596 Z= 0.3163 Tot= 0.4174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1224 YY= -36.9585 ZZ= -36.6785 XY= 0.1778 XZ= 0.2196 YZ= -0.2547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2026 YY= 1.9613 ZZ= 2.2413 XY= 0.1778 XZ= 0.2196 YZ= -0.2547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7131 YYY= 2.9987 ZZZ= -0.1564 XYY= -0.3647 XXY= -2.7900 XXZ= -5.9042 XZZ= 0.2645 YZZ= 0.6116 YYZ= 2.8252 XYZ= 0.2109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.3925 YYYY= -330.3837 ZZZZ= -91.0341 XXXY= 1.9126 XXXZ= -0.2665 YYYX= -0.0068 YYYZ= 0.1911 ZZZX= 1.0824 ZZZY= -0.9812 XXYY= -104.7337 XXZZ= -74.9341 YYZZ= -71.6607 XXYZ= -0.4282 YYXZ= 0.1505 ZZXY= 0.1589 N-N= 2.286718203702D+02 E-N=-9.952836962750D+02 KE= 2.310966630326D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044588736 0.019403926 -0.022954785 2 6 -0.098950284 0.016385246 0.138756946 3 6 0.010458389 0.009803814 0.016604502 4 6 0.024370307 0.011954379 0.024767109 5 6 0.124871395 -0.064314654 -0.083322883 6 6 -0.035213417 0.015633966 -0.053251096 7 1 0.008106555 -0.003480361 -0.011533084 8 1 -0.034335454 0.001453743 0.033741223 9 1 0.041541279 -0.018505097 -0.038074148 10 1 -0.001927443 0.004951749 -0.001947997 11 1 -0.011511233 0.000884596 0.004696049 12 1 0.003802053 0.000019157 -0.007049554 13 1 0.013768371 0.002156600 -0.016134725 14 1 0.012889792 -0.006691530 -0.004452819 15 1 -0.002183205 0.002553229 0.008127201 16 1 -0.011098367 0.007791240 0.012028060 ------------------------------------------------------------------- Cartesian Forces: Max 0.138756946 RMS 0.038842361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105341515 RMS 0.031731949 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 --- 0.00753 0.01793 0.01826 0.02047 0.03212 Eigenvalues --- 0.03439 0.03844 0.04297 0.05093 0.05151 Eigenvalues --- 0.05210 0.05360 0.05657 0.06093 0.07367 Eigenvalues --- 0.07600 0.07763 0.08127 0.08272 0.08754 Eigenvalues --- 0.08763 0.10211 0.10399 0.12378 0.15945 Eigenvalues --- 0.15971 0.17507 0.21970 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36365 0.36365 0.38490 0.40679 Eigenvalues --- 0.43366 0.442071000.000001000.000001000.00000 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 D30 D11 1 0.22868 0.22421 0.22300 0.22265 0.22131 D12 D26 D27 D28 D23 1 0.22010 0.22006 0.21403 0.20169 0.20003 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06534 -0.06534 0.02008 0.05657 2 R2 -0.57861 0.57861 -0.01339 0.01793 3 R3 0.00422 -0.00422 0.01432 0.01826 4 R4 0.00350 -0.00350 0.01624 0.02047 5 R5 -0.06749 0.06749 0.04006 0.03212 6 R6 -0.00001 0.00001 -0.05057 0.03439 7 R7 0.57859 -0.57859 0.00017 0.03844 8 R8 -0.00422 0.00422 0.06519 0.04297 9 R9 -0.00350 0.00350 0.00317 0.05093 10 R10 -0.06575 0.06575 -0.00619 0.05151 11 R11 -0.00350 0.00350 -0.00050 0.05210 12 R12 -0.00422 0.00422 0.00593 0.05360 13 R13 0.06790 -0.06790 -0.00020 0.00753 14 R14 0.00001 -0.00001 -0.00046 0.06093 15 R15 0.00350 -0.00350 -0.00554 0.07367 16 R16 0.00422 -0.00422 -0.00963 0.07600 17 A1 0.11255 -0.11255 -0.00217 0.07763 18 A2 -0.02098 0.02098 -0.00423 0.08127 19 A3 -0.02468 0.02468 0.00201 0.08272 20 A4 0.03818 -0.03818 0.00052 0.08754 21 A5 0.00760 -0.00760 0.00123 0.08763 22 A6 -0.02173 0.02173 -0.02959 0.10211 23 A7 -0.00017 0.00017 -0.06889 0.10399 24 A8 -0.01382 0.01382 -0.00421 0.12378 25 A9 0.01380 -0.01380 -0.00095 0.15945 26 A10 -0.11214 0.11214 0.00016 0.15971 27 A11 0.04112 -0.04112 0.00117 0.17507 28 A12 0.03873 -0.03873 0.04984 0.21970 29 A13 -0.03828 0.03828 -0.00117 0.36028 30 A14 -0.00499 0.00499 -0.00270 0.36029 31 A15 0.03113 -0.03113 0.00059 0.36029 32 A16 -0.11351 0.11351 -0.00254 0.36029 33 A17 -0.00802 0.00802 -0.00095 0.36056 34 A18 -0.03954 0.03954 -0.00321 0.36058 35 A19 0.03047 -0.03047 0.00080 0.36058 36 A20 0.03665 -0.03665 -0.00299 0.36058 37 A21 0.02843 -0.02843 -0.00195 0.36365 38 A22 0.00041 -0.00041 -0.01676 0.36365 39 A23 0.01225 -0.01225 -0.02205 0.38490 40 A24 -0.01288 0.01288 -0.01007 0.40679 41 A25 0.11338 -0.11338 -0.02165 0.43366 42 A26 0.00113 -0.00113 -0.05703 0.44207 43 A27 0.03427 -0.03427 0.000001000.00000 44 A28 -0.01420 0.01420 0.000001000.00000 45 A29 -0.01300 0.01300 0.000001000.00000 46 A30 -0.01341 0.01341 0.000001000.00000 47 D1 0.05765 -0.05765 0.000001000.00000 48 D2 0.05404 -0.05404 0.000001000.00000 49 D3 0.16915 -0.16915 0.000001000.00000 50 D4 0.16554 -0.16554 0.000001000.00000 51 D5 -0.01280 0.01280 0.000001000.00000 52 D6 -0.01641 0.01641 0.000001000.00000 53 D7 -0.00049 0.00049 0.000001000.00000 54 D8 -0.01027 0.01027 0.000001000.00000 55 D9 -0.00912 0.00912 0.000001000.00000 56 D10 0.00873 -0.00873 0.000001000.00000 57 D11 -0.00105 0.00105 0.000001000.00000 58 D12 0.00010 -0.00010 0.000001000.00000 59 D13 0.01019 -0.01019 0.000001000.00000 60 D14 0.00042 -0.00042 0.000001000.00000 61 D15 0.00157 -0.00157 0.000001000.00000 62 D16 0.05613 -0.05613 0.000001000.00000 63 D17 0.15968 -0.15968 0.000001000.00000 64 D18 -0.00535 0.00535 0.000001000.00000 65 D19 0.06061 -0.06061 0.000001000.00000 66 D20 0.16416 -0.16416 0.000001000.00000 67 D21 -0.00087 0.00087 0.000001000.00000 68 D22 -0.00026 0.00026 0.000001000.00000 69 D23 -0.00843 0.00843 0.000001000.00000 70 D24 -0.00407 0.00407 0.000001000.00000 71 D25 0.00302 -0.00302 0.000001000.00000 72 D26 -0.00514 0.00514 0.000001000.00000 73 D27 -0.00079 0.00079 0.000001000.00000 74 D28 0.00985 -0.00985 0.000001000.00000 75 D29 0.00169 -0.00169 0.000001000.00000 76 D30 0.00605 -0.00605 0.000001000.00000 77 D31 -0.05771 0.05771 0.000001000.00000 78 D32 -0.05381 0.05381 0.000001000.00000 79 D33 0.01124 -0.01124 0.000001000.00000 80 D34 0.01514 -0.01514 0.000001000.00000 81 D35 -0.16625 0.16625 0.000001000.00000 82 D36 -0.16235 0.16235 0.000001000.00000 83 D37 -0.05598 0.05598 0.000001000.00000 84 D38 0.00963 -0.00963 0.000001000.00000 85 D39 -0.16561 0.16561 0.000001000.00000 86 D40 -0.05888 0.05888 0.000001000.00000 87 D41 0.00673 -0.00673 0.000001000.00000 88 D42 -0.16851 0.16851 0.000001000.00000 RFO step: Lambda0=6.297011755D-02 Lambda=-1.07301075D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.108 Iteration 1 RMS(Cart)= 0.03380373 RMS(Int)= 0.00304911 Iteration 2 RMS(Cart)= 0.00429261 RMS(Int)= 0.00026838 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00026837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64741 -0.07158 0.00000 0.01546 0.01546 2.66286 R2 4.55026 0.10534 0.00000 -0.16221 -0.16228 4.38798 R3 2.03991 -0.00494 0.00000 0.00087 0.00087 2.04078 R4 2.04036 -0.00434 0.00000 0.00069 0.00069 2.04105 R5 2.65665 -0.04035 0.00000 -0.02695 -0.02697 2.62968 R6 2.03515 -0.02094 0.00000 -0.00241 -0.00241 2.03274 R7 4.48064 0.07971 0.00000 0.22894 0.22901 4.70965 R8 2.03990 -0.00240 0.00000 -0.00172 -0.00172 2.03818 R9 2.04036 -0.00191 0.00000 -0.00142 -0.00142 2.03894 R10 2.69104 -0.05549 0.00000 -0.02825 -0.02825 2.66279 R11 2.04036 -0.00331 0.00000 -0.00158 -0.00158 2.03878 R12 2.03991 -0.00415 0.00000 -0.00192 -0.00192 2.03799 R13 2.68115 -0.08646 0.00000 0.01438 0.01440 2.69555 R14 2.03515 -0.02645 0.00000 -0.00304 -0.00304 2.03211 R15 2.04036 -0.00528 0.00000 0.00058 0.00058 2.04094 R16 2.03990 -0.00605 0.00000 0.00074 0.00074 2.04064 A1 1.42647 0.03219 0.00000 0.04845 0.04833 1.47480 A2 2.10808 -0.00225 0.00000 -0.00794 -0.00908 2.09900 A3 2.09104 -0.00599 0.00000 -0.00982 -0.01018 2.08086 A4 1.75296 0.01452 0.00000 0.01624 0.01660 1.76956 A5 1.91233 -0.04695 0.00000 -0.00874 -0.00865 1.90368 A6 2.00474 0.00776 0.00000 -0.00615 -0.00652 1.99822 A7 2.17205 0.04995 0.00000 0.00709 0.00708 2.17914 A8 2.04776 -0.02421 0.00000 -0.00808 -0.00809 2.03966 A9 2.06202 -0.02431 0.00000 0.00138 0.00138 2.06339 A10 1.44033 0.04017 0.00000 -0.02711 -0.02716 1.41317 A11 2.08410 -0.00730 0.00000 0.01270 0.01219 2.09629 A12 2.06573 -0.01152 0.00000 0.01060 0.01006 2.07579 A13 1.92098 0.00831 0.00000 -0.01192 -0.01177 1.90921 A14 2.01554 -0.04922 0.00000 -0.01379 -0.01363 2.00191 A15 1.89624 0.01709 0.00000 0.01406 0.01363 1.90986 A16 1.43893 0.04483 0.00000 -0.02689 -0.02690 1.41204 A17 1.93040 -0.04824 0.00000 -0.01432 -0.01418 1.91622 A18 1.88327 0.00768 0.00000 -0.01209 -0.01199 1.87128 A19 2.07715 -0.00893 0.00000 0.00841 0.00782 2.08497 A20 2.09513 -0.00923 0.00000 0.01082 0.01027 2.10540 A21 1.95140 0.01404 0.00000 0.01217 0.01173 1.96313 A22 2.18502 0.04188 0.00000 0.00544 0.00545 2.19048 A23 2.03817 -0.02042 0.00000 0.00156 0.00153 2.03969 A24 2.05740 -0.02294 0.00000 -0.00758 -0.00759 2.04980 A25 1.42547 0.03963 0.00000 0.04998 0.04989 1.47536 A26 1.82507 -0.04620 0.00000 -0.01042 -0.01039 1.81468 A27 1.70287 0.01210 0.00000 0.01500 0.01530 1.71817 A28 2.09797 -0.00477 0.00000 -0.00583 -0.00617 2.09180 A29 2.11709 -0.00304 0.00000 -0.00536 -0.00651 2.11058 A30 2.03629 0.00588 0.00000 -0.00378 -0.00409 2.03221 D1 1.85228 -0.06688 0.00000 -0.00102 -0.00106 1.85121 D2 -1.34653 -0.03792 0.00000 0.00724 0.00719 -1.33934 D3 -2.73327 -0.03106 0.00000 0.04669 0.04646 -2.68681 D4 0.35111 -0.00209 0.00000 0.05494 0.05471 0.40582 D5 -0.03034 -0.03043 0.00000 -0.01751 -0.01739 -0.04773 D6 3.05404 -0.00146 0.00000 -0.00926 -0.00914 3.04490 D7 -0.00222 0.00170 0.00000 0.00019 0.00019 -0.00204 D8 -2.08202 -0.00297 0.00000 -0.00482 -0.00458 -2.08659 D9 2.10402 0.00020 0.00000 -0.00323 -0.00270 2.10133 D10 -2.09559 0.00074 0.00000 0.00304 0.00251 -2.09308 D11 2.10780 -0.00393 0.00000 -0.00197 -0.00225 2.10555 D12 0.01066 -0.00076 0.00000 -0.00038 -0.00037 0.01029 D13 2.07087 0.00445 0.00000 0.00529 0.00504 2.07591 D14 -0.00892 -0.00022 0.00000 0.00028 0.00027 -0.00865 D15 -2.10607 0.00295 0.00000 0.00186 0.00215 -2.10392 D16 -1.85869 0.06347 0.00000 0.03939 0.03933 -1.81936 D17 2.52456 0.03219 0.00000 0.06734 0.06754 2.59210 D18 0.14804 0.02752 0.00000 0.01030 0.01013 0.15817 D19 1.34055 0.03426 0.00000 0.03136 0.03126 1.37181 D20 -0.55939 0.00297 0.00000 0.05931 0.05946 -0.49992 D21 -2.93591 -0.00169 0.00000 0.00227 0.00206 -2.93385 D22 0.00149 -0.00254 0.00000 -0.00064 -0.00064 0.00085 D23 2.06477 0.00138 0.00000 -0.00193 -0.00186 2.06291 D24 -2.07895 -0.00632 0.00000 -0.00370 -0.00375 -2.08270 D25 2.07220 0.00393 0.00000 0.00297 0.00301 2.07520 D26 -2.14772 0.00785 0.00000 0.00167 0.00179 -2.14593 D27 -0.00825 0.00015 0.00000 -0.00010 -0.00010 -0.00835 D28 -2.05648 -0.00347 0.00000 0.00174 0.00166 -2.05482 D29 0.00679 0.00045 0.00000 0.00044 0.00044 0.00723 D30 2.14626 -0.00725 0.00000 -0.00133 -0.00145 2.14481 D31 1.82766 -0.06120 0.00000 -0.03969 -0.03962 1.78804 D32 -1.23459 -0.03737 0.00000 -0.03051 -0.03040 -1.26499 D33 -0.08194 -0.02976 0.00000 -0.00920 -0.00906 -0.09100 D34 3.13900 -0.00592 0.00000 -0.00002 0.00016 3.13915 D35 -2.59935 -0.02734 0.00000 -0.06849 -0.06864 -2.66799 D36 0.62159 -0.00350 0.00000 -0.05930 -0.05943 0.56216 D37 -1.82032 0.06390 0.00000 0.00126 0.00130 -1.81902 D38 -0.03901 0.03290 0.00000 0.01754 0.01748 -0.02153 D39 2.82525 0.02559 0.00000 -0.04690 -0.04674 2.77851 D40 1.24114 0.03997 0.00000 -0.00763 -0.00758 1.23356 D41 3.02244 0.00898 0.00000 0.00865 0.00860 3.03104 D42 -0.39648 0.00166 0.00000 -0.05579 -0.05562 -0.45210 Item Value Threshold Converged? Maximum Force 0.105342 0.000450 NO RMS Force 0.031732 0.000300 NO Maximum Displacement 0.090777 0.001800 NO RMS Displacement 0.036860 0.001200 NO Predicted change in Energy=-1.296860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048593 0.597810 2.571752 2 6 0 0.314520 1.059571 1.461100 3 6 0 -0.769241 0.396947 0.892898 4 6 0 0.959608 -0.140357 -0.819892 5 6 0 1.749159 0.625213 0.061043 6 6 0 2.685642 0.102203 1.001334 7 1 0 1.569178 1.297214 3.208996 8 1 0 0.594062 2.016706 1.057577 9 1 0 1.571600 1.685694 0.075878 10 1 0 2.818063 -0.965924 1.090847 11 1 0 3.477829 0.719756 1.397781 12 1 0 0.743419 -0.314226 3.063308 13 1 0 -1.566483 0.959125 0.432843 14 1 0 -1.181862 -0.460528 1.401459 15 1 0 1.104371 -1.208286 -0.870297 16 1 0 0.621220 0.274533 -1.756069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409126 0.000000 3 C 2.482623 1.391567 0.000000 4 C 3.472183 2.656857 2.492240 0.000000 5 C 2.606761 2.051101 2.662034 1.409089 0.000000 6 C 2.322018 2.598107 3.469127 2.520891 1.426425 7 H 1.079933 2.164667 3.412183 4.320894 3.223909 8 H 2.124286 1.075677 2.123519 2.882955 2.064844 9 H 2.772438 1.972592 2.794266 2.124005 1.075345 10 H 2.787358 3.241519 3.842570 2.790401 2.175952 11 H 2.700790 3.182139 4.289139 3.464001 2.187260 12 H 1.080077 2.153681 2.739450 3.893098 3.302674 13 H 3.397662 2.146060 1.078559 3.026440 3.353090 14 H 2.732141 2.133873 1.078960 3.102064 3.400946 15 H 3.887518 3.347006 3.032499 1.078874 2.155194 16 H 4.360871 3.325737 2.994227 1.078456 2.167283 6 7 8 9 10 6 C 0.000000 7 H 2.747420 0.000000 8 H 2.836052 2.469235 0.000000 9 H 2.145927 3.157111 1.424389 0.000000 10 H 1.080019 3.341865 3.720667 3.100791 0.000000 11 H 1.079862 2.693865 3.180240 2.512801 1.836033 12 H 2.863106 1.816547 3.078718 3.689214 2.935891 13 H 4.374708 4.201631 2.485302 3.240817 4.833531 14 H 3.928657 3.731631 3.067385 3.734299 4.043674 15 H 2.778633 4.809804 3.791792 3.080368 2.615638 16 H 3.448885 5.157168 3.309458 2.500125 3.803917 11 12 13 14 15 11 H 0.000000 12 H 3.364535 0.000000 13 H 5.141351 3.725106 0.000000 14 H 4.806849 2.547519 1.761127 0.000000 15 H 3.807207 4.050047 3.678221 3.308607 0.000000 16 H 4.278459 4.856744 3.169550 3.709637 1.793538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192597 1.208821 -0.190680 2 6 0 1.009902 -0.045901 0.424080 3 6 0 1.201698 -1.273759 -0.202050 4 6 0 -1.289934 -1.218714 -0.203736 5 6 0 -1.040285 0.015115 0.429409 6 6 0 -1.127749 1.296919 -0.190283 7 1 0 1.439006 2.075717 0.404324 8 1 0 0.744321 -0.042401 1.466451 9 1 0 -0.679713 -0.022380 1.441807 10 1 0 -1.386070 1.371838 -1.236275 11 1 0 -1.252350 2.191885 0.400997 12 1 0 1.547174 1.249955 -1.210067 13 1 0 1.540674 -2.124524 0.367673 14 1 0 1.652874 -1.295214 -1.181915 15 1 0 -1.654881 -1.229893 -1.218950 16 1 0 -1.628404 -2.069867 0.365513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3274558 3.8437451 2.3588594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.9107470032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004142 0.000171 0.005576 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724277. 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) = -231.460875132 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004684092 0.000558300 -0.025053473 2 6 -0.115337099 0.010485786 0.095932239 3 6 0.007028718 0.027798508 0.047717594 4 6 0.059423419 0.018968942 0.018885590 5 6 0.081074204 -0.062500967 -0.100741765 6 6 -0.040924248 0.010562653 -0.008922793 7 1 0.003913017 -0.001979489 -0.009932648 8 1 -0.026732077 0.001047701 0.026261025 9 1 0.034598557 -0.014109209 -0.030714410 10 1 -0.000683741 0.005297678 -0.003437951 11 1 -0.008914257 0.000257477 0.000093719 12 1 0.002861735 0.001103506 -0.006378099 13 1 0.014289180 0.000480640 -0.019369434 14 1 0.012145133 -0.007393641 -0.005058078 15 1 -0.003013503 0.001721595 0.007674439 16 1 -0.015044945 0.007700522 0.013044046 ------------------------------------------------------------------- Cartesian Forces: Max 0.115337099 RMS 0.034902648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087527304 RMS 0.026879957 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 --- -0.15833 0.00740 0.01803 0.01841 0.02105 Eigenvalues --- 0.03272 0.03701 0.03949 0.04979 0.05019 Eigenvalues --- 0.05266 0.05481 0.05666 0.06030 0.07418 Eigenvalues --- 0.07603 0.07836 0.08029 0.08143 0.08523 Eigenvalues --- 0.08650 0.10251 0.11027 0.12304 0.15929 Eigenvalues --- 0.15973 0.17552 0.21803 0.35974 0.36029 Eigenvalues --- 0.36029 0.36029 0.36038 0.36056 0.36058 Eigenvalues --- 0.36058 0.36084 0.36365 0.36947 0.38633 Eigenvalues --- 0.41854 0.440251000.000001000.000001000.00000 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 D39 D4 D42 1 0.57182 -0.56980 0.17506 -0.17278 0.17225 D36 D17 D35 D3 D20 1 0.17198 -0.17047 0.17037 -0.17019 -0.16852 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06604 -0.06604 -0.02498 -0.15833 2 R2 -0.57182 0.57182 0.00020 0.00740 3 R3 0.00415 -0.00415 0.00465 0.01803 4 R4 0.00345 -0.00345 -0.00700 0.01841 5 R5 -0.06514 0.06514 0.00284 0.02105 6 R6 0.00007 -0.00007 0.00616 0.03272 7 R7 0.56980 -0.56980 -0.01885 0.03701 8 R8 -0.00413 0.00413 -0.00078 0.03949 9 R9 -0.00343 0.00343 -0.01304 0.04979 10 R10 -0.06619 0.06619 -0.00266 0.05019 11 R11 -0.00342 0.00342 0.04259 0.05266 12 R12 -0.00412 0.00412 -0.02014 0.05481 13 R13 0.06589 -0.06589 0.04045 0.05666 14 R14 0.00010 -0.00010 0.00011 0.06030 15 R15 0.00345 -0.00345 -0.00186 0.07418 16 R16 0.00416 -0.00416 -0.00400 0.07603 17 A1 0.11049 -0.11049 0.00260 0.07836 18 A2 -0.02668 0.02668 -0.00410 0.08029 19 A3 -0.02751 0.02751 -0.00261 0.08143 20 A4 0.04401 -0.04401 0.00065 0.08523 21 A5 0.00926 -0.00926 -0.00077 0.08650 22 A6 -0.02538 0.02538 -0.00265 0.10251 23 A7 -0.00011 0.00011 -0.07543 0.11027 24 A8 -0.01284 0.01284 -0.00596 0.12304 25 A9 0.01304 -0.01304 0.00011 0.15929 26 A10 -0.11112 0.11112 0.00111 0.15973 27 A11 0.03852 -0.03852 -0.00032 0.17552 28 A12 0.03674 -0.03674 0.04070 0.21803 29 A13 -0.04565 0.04565 0.00235 0.35974 30 A14 -0.01165 0.01165 -0.00189 0.36029 31 A15 0.03606 -0.03606 0.00005 0.36029 32 A16 -0.11210 0.11210 -0.00165 0.36029 33 A17 -0.00747 0.00747 -0.00116 0.36038 34 A18 -0.04403 0.04403 -0.00163 0.36056 35 A19 0.02719 -0.02719 -0.00025 0.36058 36 A20 0.03277 -0.03277 0.00063 0.36058 37 A21 0.02813 -0.02813 -0.00630 0.36084 38 A22 -0.00056 0.00056 0.00002 0.36365 39 A23 0.01345 -0.01345 -0.01966 0.36947 40 A24 -0.01274 0.01274 -0.02024 0.38633 41 A25 0.11132 -0.11132 -0.00761 0.41854 42 A26 0.01021 -0.01021 -0.05369 0.44025 43 A27 0.04431 -0.04431 0.000001000.00000 44 A28 -0.01748 0.01748 0.000001000.00000 45 A29 -0.01936 0.01936 0.000001000.00000 46 A30 -0.01868 0.01868 0.000001000.00000 47 D1 0.05578 -0.05578 0.000001000.00000 48 D2 0.05837 -0.05837 0.000001000.00000 49 D3 0.17019 -0.17019 0.000001000.00000 50 D4 0.17278 -0.17278 0.000001000.00000 51 D5 -0.01410 0.01410 0.000001000.00000 52 D6 -0.01151 0.01151 0.000001000.00000 53 D7 -0.00029 0.00029 0.000001000.00000 54 D8 -0.00838 0.00838 0.000001000.00000 55 D9 -0.00801 0.00801 0.000001000.00000 56 D10 0.00718 -0.00718 0.000001000.00000 57 D11 -0.00091 0.00091 0.000001000.00000 58 D12 -0.00054 0.00054 0.000001000.00000 59 D13 0.00906 -0.00906 0.000001000.00000 60 D14 0.00097 -0.00097 0.000001000.00000 61 D15 0.00134 -0.00134 0.000001000.00000 62 D16 0.05622 -0.05622 0.000001000.00000 63 D17 0.17047 -0.17047 0.000001000.00000 64 D18 -0.01400 0.01400 0.000001000.00000 65 D19 0.05428 -0.05428 0.000001000.00000 66 D20 0.16852 -0.16852 0.000001000.00000 67 D21 -0.01594 0.01594 0.000001000.00000 68 D22 -0.00036 0.00036 0.000001000.00000 69 D23 -0.00769 0.00769 0.000001000.00000 70 D24 -0.00532 0.00532 0.000001000.00000 71 D25 0.00499 -0.00499 0.000001000.00000 72 D26 -0.00234 0.00234 0.000001000.00000 73 D27 0.00003 -0.00003 0.000001000.00000 74 D28 0.00834 -0.00834 0.000001000.00000 75 D29 0.00101 -0.00101 0.000001000.00000 76 D30 0.00337 -0.00337 0.000001000.00000 77 D31 -0.05496 0.05496 0.000001000.00000 78 D32 -0.05657 0.05657 0.000001000.00000 79 D33 0.01404 -0.01404 0.000001000.00000 80 D34 0.01243 -0.01243 0.000001000.00000 81 D35 -0.17037 0.17037 0.000001000.00000 82 D36 -0.17198 0.17198 0.000001000.00000 83 D37 -0.05696 0.05696 0.000001000.00000 84 D38 0.01733 -0.01733 0.000001000.00000 85 D39 -0.17506 0.17506 0.000001000.00000 86 D40 -0.05414 0.05414 0.000001000.00000 87 D41 0.02015 -0.02015 0.000001000.00000 88 D42 -0.17225 0.17225 0.000001000.00000 RFO step: Lambda0=3.847833496D-03 Lambda=-7.84373758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.06959236 RMS(Int)= 0.00289222 Iteration 2 RMS(Cart)= 0.00387538 RMS(Int)= 0.00044672 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00044669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66286 -0.03870 0.00000 -0.02693 -0.02695 2.63592 R2 4.38798 0.06483 0.00000 0.21614 0.21617 4.60415 R3 2.04078 -0.00526 0.00000 -0.00394 -0.00394 2.03684 R4 2.04105 -0.00464 0.00000 -0.00346 -0.00346 2.03759 R5 2.62968 -0.06051 0.00000 -0.02670 -0.02670 2.60298 R6 2.03274 -0.01587 0.00000 -0.01023 -0.01023 2.02251 R7 4.70965 0.08753 0.00000 0.09944 0.09941 4.80906 R8 2.03818 -0.00205 0.00000 -0.00088 -0.00088 2.03730 R9 2.03894 -0.00115 0.00000 -0.00035 -0.00035 2.03859 R10 2.66279 -0.07594 0.00000 -0.03849 -0.03848 2.62431 R11 2.03878 -0.00247 0.00000 -0.00122 -0.00122 2.03756 R12 2.03799 -0.00364 0.00000 -0.00192 -0.00192 2.03606 R13 2.69555 -0.05226 0.00000 -0.03682 -0.03680 2.65875 R14 2.03211 -0.02005 0.00000 -0.01293 -0.01293 2.01918 R15 2.04094 -0.00561 0.00000 -0.00410 -0.00410 2.03685 R16 2.04064 -0.00636 0.00000 -0.00467 -0.00467 2.03598 A1 1.47480 0.03266 0.00000 0.04023 0.03950 1.51430 A2 2.09900 -0.00359 0.00000 -0.00142 -0.00165 2.09735 A3 2.08086 -0.00630 0.00000 -0.00560 -0.00489 2.07597 A4 1.76956 0.01040 0.00000 0.00562 0.00587 1.77543 A5 1.90368 -0.03952 0.00000 -0.05501 -0.05492 1.84875 A6 1.99822 0.00757 0.00000 0.01087 0.01052 2.00874 A7 2.17914 0.03843 0.00000 0.03064 0.03021 2.20935 A8 2.03966 -0.01696 0.00000 -0.01028 -0.01066 2.02900 A9 2.06339 -0.02037 0.00000 -0.01817 -0.01856 2.04483 A10 1.41317 0.02645 0.00000 0.06235 0.06175 1.47491 A11 2.09629 -0.00350 0.00000 -0.00847 -0.00921 2.08708 A12 2.07579 -0.00721 0.00000 -0.01375 -0.01244 2.06335 A13 1.90921 0.00739 0.00000 0.00913 0.00944 1.91864 A14 2.00191 -0.04222 0.00000 -0.06104 -0.06106 1.94085 A15 1.90986 0.01454 0.00000 0.01376 0.01331 1.92317 A16 1.41204 0.03238 0.00000 0.06771 0.06704 1.47908 A17 1.91622 -0.04124 0.00000 -0.05668 -0.05662 1.85960 A18 1.87128 0.00604 0.00000 0.01099 0.01147 1.88275 A19 2.08497 -0.00595 0.00000 -0.01068 -0.00937 2.07560 A20 2.10540 -0.00559 0.00000 -0.01041 -0.01150 2.09390 A21 1.96313 0.01187 0.00000 0.00829 0.00789 1.97102 A22 2.19048 0.03141 0.00000 0.02103 0.02114 2.21161 A23 2.03969 -0.01629 0.00000 -0.01337 -0.01372 2.02598 A24 2.04980 -0.01659 0.00000 -0.01046 -0.01082 2.03898 A25 1.47536 0.03831 0.00000 0.04503 0.04433 1.51969 A26 1.81468 -0.03823 0.00000 -0.04892 -0.04877 1.76591 A27 1.71817 0.00934 0.00000 0.00925 0.00964 1.72781 A28 2.09180 -0.00464 0.00000 -0.00478 -0.00400 2.08780 A29 2.11058 -0.00455 0.00000 -0.00397 -0.00452 2.10606 A30 2.03221 0.00559 0.00000 0.00648 0.00630 2.03851 D1 1.85121 -0.05494 0.00000 -0.10768 -0.10795 1.74326 D2 -1.33934 -0.02863 0.00000 -0.05442 -0.05438 -1.39372 D3 -2.68681 -0.02413 0.00000 -0.07802 -0.07836 -2.76517 D4 0.40582 0.00219 0.00000 -0.02477 -0.02479 0.38103 D5 -0.04773 -0.02720 0.00000 -0.06641 -0.06650 -0.11423 D6 3.04490 -0.00088 0.00000 -0.01315 -0.01293 3.03197 D7 -0.00204 0.00181 0.00000 0.00248 0.00251 0.00047 D8 -2.08659 -0.00112 0.00000 -0.00153 -0.00086 -2.08745 D9 2.10133 0.00143 0.00000 0.00346 0.00396 2.10529 D10 -2.09308 -0.00035 0.00000 -0.00322 -0.00357 -2.09664 D11 2.10555 -0.00328 0.00000 -0.00723 -0.00693 2.09862 D12 0.01029 -0.00074 0.00000 -0.00223 -0.00211 0.00817 D13 2.07591 0.00305 0.00000 0.00579 0.00510 2.08100 D14 -0.00865 0.00012 0.00000 0.00178 0.00173 -0.00692 D15 -2.10392 0.00267 0.00000 0.00678 0.00655 -2.09737 D16 -1.81936 0.05709 0.00000 0.09602 0.09620 -1.72316 D17 2.59210 0.03384 0.00000 0.05079 0.05109 2.64319 D18 0.15817 0.02241 0.00000 0.05852 0.05852 0.21669 D19 1.37181 0.03033 0.00000 0.04187 0.04198 1.41379 D20 -0.49992 0.00707 0.00000 -0.00336 -0.00313 -0.50305 D21 -2.93385 -0.00435 0.00000 0.00438 0.00430 -2.92955 D22 0.00085 -0.00204 0.00000 -0.00247 -0.00247 -0.00162 D23 2.06291 0.00163 0.00000 0.00739 0.00616 2.06907 D24 -2.08270 -0.00473 0.00000 -0.00944 -0.01039 -2.09309 D25 2.07520 0.00265 0.00000 0.00826 0.00911 2.08431 D26 -2.14593 0.00632 0.00000 0.01812 0.01775 -2.12818 D27 -0.00835 -0.00003 0.00000 0.00128 0.00119 -0.00716 D28 -2.05482 -0.00298 0.00000 -0.01067 -0.00943 -2.06425 D29 0.00723 0.00069 0.00000 -0.00081 -0.00079 0.00644 D30 2.14481 -0.00567 0.00000 -0.01765 -0.01734 2.12746 D31 1.78804 -0.05449 0.00000 -0.09398 -0.09411 1.69394 D32 -1.26499 -0.03320 0.00000 -0.05470 -0.05469 -1.31968 D33 -0.09100 -0.02460 0.00000 -0.06544 -0.06543 -0.15643 D34 3.13915 -0.00330 0.00000 -0.02617 -0.02602 3.11314 D35 -2.66799 -0.02895 0.00000 -0.04249 -0.04288 -2.71087 D36 0.56216 -0.00766 0.00000 -0.00321 -0.00347 0.55869 D37 -1.81902 0.05235 0.00000 0.10524 0.10542 -1.71360 D38 -0.02153 0.02981 0.00000 0.07418 0.07421 0.05268 D39 2.77851 0.01866 0.00000 0.06769 0.06798 2.84650 D40 1.23356 0.03098 0.00000 0.06564 0.06563 1.29919 D41 3.03104 0.00844 0.00000 0.03458 0.03442 3.06546 D42 -0.45210 -0.00272 0.00000 0.02809 0.02820 -0.42391 Item Value Threshold Converged? Maximum Force 0.087527 0.000450 NO RMS Force 0.026880 0.000300 NO Maximum Displacement 0.274409 0.001800 NO RMS Displacement 0.071397 0.001200 NO Predicted change in Energy=-8.949298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005542 0.616646 2.608689 2 6 0 0.233296 1.084321 1.545406 3 6 0 -0.787424 0.409489 0.912894 4 6 0 0.984109 -0.139463 -0.829679 5 6 0 1.831937 0.599155 -0.014699 6 6 0 2.717149 0.094238 0.955334 7 1 0 1.524063 1.311978 3.248538 8 1 0 0.465465 2.065872 1.187460 9 1 0 1.716811 1.660618 -0.056497 10 1 0 2.814318 -0.971403 1.084695 11 1 0 3.516225 0.705249 1.341234 12 1 0 0.743928 -0.321960 3.070417 13 1 0 -1.591011 0.965489 0.457485 14 1 0 -1.170240 -0.486584 1.375774 15 1 0 1.078859 -1.213433 -0.843491 16 1 0 0.656651 0.265239 -1.773002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.476563 1.377440 0.000000 4 C 3.520588 2.775319 2.544846 0.000000 5 C 2.750527 2.285818 2.785221 1.388727 0.000000 6 C 2.436410 2.738243 3.518980 2.498863 1.406950 7 H 1.077849 2.149085 3.407741 4.362349 3.354343 8 H 2.100436 1.070266 2.094928 3.033372 2.337454 9 H 2.949407 2.258103 2.962472 2.091639 1.068505 10 H 2.848882 3.331655 3.861207 2.776079 2.154157 11 H 2.813863 3.311042 4.335014 3.440641 2.164864 12 H 1.078248 2.136360 2.744989 3.911745 3.398553 13 H 3.389905 2.127390 1.078093 3.083659 3.474727 14 H 2.733354 2.113393 1.078773 3.102537 3.482141 15 H 3.907956 3.420742 3.033443 1.078230 2.130611 16 H 4.409584 3.444119 3.052900 1.077438 2.141128 6 7 8 9 10 6 C 0.000000 7 H 2.857469 0.000000 8 H 3.001884 2.436602 0.000000 9 H 2.116135 3.328958 1.810395 0.000000 10 H 1.077852 3.400118 3.840926 3.071542 0.000000 11 H 1.077393 2.823940 3.343962 2.470682 1.835660 12 H 2.922396 1.819366 3.053656 3.828148 2.941324 13 H 4.423480 4.196870 2.443931 3.418928 4.853026 14 H 3.952963 3.741837 3.037437 3.872588 4.024484 15 H 2.762204 4.829142 3.905747 3.047378 2.605436 16 H 3.423261 5.202301 3.470327 2.453041 3.788303 11 12 13 14 15 11 H 0.000000 12 H 3.425035 0.000000 13 H 5.189662 3.733213 0.000000 14 H 4.835764 2.561826 1.768847 0.000000 15 H 3.794091 4.028099 3.683537 3.242204 0.000000 16 H 4.250793 4.879665 3.243055 3.717197 1.796865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224370 1.229413 -0.188167 2 6 0 1.128605 -0.021706 0.421082 3 6 0 1.256162 -1.246936 -0.195263 4 6 0 -1.288659 -1.236173 -0.198842 5 6 0 -1.157129 -0.002530 0.425167 6 6 0 -1.211828 1.261494 -0.190267 7 1 0 1.454405 2.102441 0.400613 8 1 0 0.932133 -0.022154 1.473160 9 1 0 -0.878182 -0.025086 1.456372 10 1 0 -1.418983 1.331652 -1.245695 11 1 0 -1.369101 2.151732 0.395837 12 1 0 1.521876 1.284451 -1.223097 13 1 0 1.619296 -2.091066 0.368531 14 1 0 1.647613 -1.274185 -1.200138 15 1 0 -1.594425 -1.267836 -1.232323 16 1 0 -1.623756 -2.091311 0.364472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3592581 3.5214126 2.2427511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 224.6852639695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001013 0.000269 -0.010668 Ang= 1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724099. 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) = -231.524129066 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007152170 -0.000738826 -0.023149156 2 6 -0.052878432 0.006694604 0.058589462 3 6 0.001136118 0.009217972 0.028039189 4 6 0.032126731 0.004690114 0.013092477 5 6 0.047620486 -0.036280668 -0.041991912 6 6 -0.035689193 0.008200598 -0.009279012 7 1 0.005446858 -0.002246717 -0.008859341 8 1 -0.007004648 0.004046497 0.006202568 9 1 0.014873705 0.001064977 -0.012429216 10 1 0.000620913 0.003392523 -0.001475616 11 1 -0.007879395 0.000434713 0.002538749 12 1 0.003963955 -0.000016486 -0.004155581 13 1 0.012895847 0.000408481 -0.017227498 14 1 0.009930428 -0.006876058 -0.006728251 15 1 -0.004282960 0.001226509 0.005719728 16 1 -0.013728243 0.006781766 0.011113409 ------------------------------------------------------------------- Cartesian Forces: Max 0.058589462 RMS 0.019098603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037489127 RMS 0.012302476 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 LST/QST climbing along tangent vector Eigenvalues --- -0.17531 0.00678 0.01791 0.01837 0.02116 Eigenvalues --- 0.02863 0.03298 0.04352 0.05106 0.05422 Eigenvalues --- 0.05602 0.05754 0.06039 0.07083 0.07326 Eigenvalues --- 0.07835 0.07869 0.07956 0.08216 0.08289 Eigenvalues --- 0.08452 0.10212 0.12233 0.15820 0.15987 Eigenvalues --- 0.16190 0.17764 0.32218 0.36010 0.36029 Eigenvalues --- 0.36029 0.36029 0.36049 0.36056 0.36058 Eigenvalues --- 0.36058 0.36332 0.36365 0.38646 0.40102 Eigenvalues --- 0.42092 0.496221000.000001000.000001000.00000 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 D39 D42 D4 1 0.57557 -0.57298 0.17196 0.17036 -0.16989 D3 D35 D36 D17 D20 1 -0.16964 0.16802 0.16799 -0.16648 -0.16617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06593 -0.06593 -0.01071 -0.17531 2 R2 -0.57557 0.57557 0.00025 0.00678 3 R3 0.00419 -0.00419 -0.00401 0.01791 4 R4 0.00348 -0.00348 -0.00350 0.01837 5 R5 -0.06565 0.06565 -0.00319 0.02116 6 R6 0.00008 -0.00008 0.01696 0.02863 7 R7 0.57298 -0.57298 -0.00461 0.03298 8 R8 -0.00415 0.00415 -0.00033 0.04352 9 R9 -0.00345 0.00345 0.01075 0.05106 10 R10 -0.06590 0.06590 0.00067 0.05422 11 R11 -0.00344 0.00344 -0.00221 0.05602 12 R12 -0.00414 0.00414 0.00331 0.05754 13 R13 0.06646 -0.06646 0.00035 0.06039 14 R14 0.00012 -0.00012 0.00199 0.07083 15 R15 0.00348 -0.00348 -0.00128 0.07326 16 R16 0.00420 -0.00420 0.00401 0.07835 17 A1 0.11063 -0.11063 -0.00394 0.07869 18 A2 -0.02918 0.02918 0.00215 0.07956 19 A3 -0.02501 0.02501 -0.00213 0.08216 20 A4 0.04433 -0.04433 0.00083 0.08289 21 A5 0.00870 -0.00870 -0.00918 0.08452 22 A6 -0.02380 0.02380 -0.00204 0.10212 23 A7 -0.00034 0.00034 -0.00083 0.12233 24 A8 -0.01293 0.01293 0.00915 0.15820 25 A9 0.01327 -0.01327 0.00172 0.15987 26 A10 -0.11121 0.11121 0.01865 0.16190 27 A11 0.04299 -0.04299 0.00089 0.17764 28 A12 0.03488 -0.03488 0.01427 0.32218 29 A13 -0.04556 0.04556 -0.00278 0.36010 30 A14 -0.00942 0.00942 -0.00130 0.36029 31 A15 0.03391 -0.03391 0.00010 0.36029 32 A16 -0.11214 0.11214 -0.00029 0.36029 33 A17 -0.00728 0.00728 -0.00207 0.36049 34 A18 -0.04507 0.04507 0.00060 0.36056 35 A19 0.02647 -0.02647 -0.00014 0.36058 36 A20 0.03824 -0.03824 0.00001 0.36058 37 A21 0.02772 -0.02772 0.00213 0.36332 38 A22 -0.00044 0.00044 -0.00005 0.36365 39 A23 0.01293 -0.01293 -0.01034 0.38646 40 A24 -0.01242 0.01242 0.00379 0.40102 41 A25 0.11134 -0.11134 -0.00065 0.42092 42 A26 0.00755 -0.00755 -0.04365 0.49622 43 A27 0.04374 -0.04374 0.000001000.00000 44 A28 -0.01585 0.01585 0.000001000.00000 45 A29 -0.02263 0.02263 0.000001000.00000 46 A30 -0.01710 0.01710 0.000001000.00000 47 D1 0.05574 -0.05574 0.000001000.00000 48 D2 0.05598 -0.05598 0.000001000.00000 49 D3 0.16964 -0.16964 0.000001000.00000 50 D4 0.16989 -0.16989 0.000001000.00000 51 D5 -0.01359 0.01359 0.000001000.00000 52 D6 -0.01334 0.01334 0.000001000.00000 53 D7 -0.00038 0.00038 0.000001000.00000 54 D8 -0.00669 0.00669 0.000001000.00000 55 D9 -0.00470 0.00470 0.000001000.00000 56 D10 0.00410 -0.00410 0.000001000.00000 57 D11 -0.00221 0.00221 0.000001000.00000 58 D12 -0.00021 0.00021 0.000001000.00000 59 D13 0.00699 -0.00699 0.000001000.00000 60 D14 0.00069 -0.00069 0.000001000.00000 61 D15 0.00268 -0.00268 0.000001000.00000 62 D16 0.05503 -0.05503 0.000001000.00000 63 D17 0.16648 -0.16648 0.000001000.00000 64 D18 -0.01191 0.01191 0.000001000.00000 65 D19 0.05472 -0.05472 0.000001000.00000 66 D20 0.16617 -0.16617 0.000001000.00000 67 D21 -0.01222 0.01222 0.000001000.00000 68 D22 -0.00039 0.00039 0.000001000.00000 69 D23 -0.00548 0.00548 0.000001000.00000 70 D24 -0.00135 0.00135 0.000001000.00000 71 D25 0.00092 -0.00092 0.000001000.00000 72 D26 -0.00417 0.00417 0.000001000.00000 73 D27 -0.00004 0.00004 0.000001000.00000 74 D28 0.00618 -0.00618 0.000001000.00000 75 D29 0.00109 -0.00109 0.000001000.00000 76 D30 0.00521 -0.00521 0.000001000.00000 77 D31 -0.05458 0.05458 0.000001000.00000 78 D32 -0.05455 0.05455 0.000001000.00000 79 D33 0.01359 -0.01359 0.000001000.00000 80 D34 0.01361 -0.01361 0.000001000.00000 81 D35 -0.16802 0.16802 0.000001000.00000 82 D36 -0.16799 0.16799 0.000001000.00000 83 D37 -0.05604 0.05604 0.000001000.00000 84 D38 0.01510 -0.01510 0.000001000.00000 85 D39 -0.17196 0.17196 0.000001000.00000 86 D40 -0.05443 0.05443 0.000001000.00000 87 D41 0.01671 -0.01671 0.000001000.00000 88 D42 -0.17036 0.17036 0.000001000.00000 RFO step: Lambda0=6.512963226D-04 Lambda=-1.79707860D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05997360 RMS(Int)= 0.00334012 Iteration 2 RMS(Cart)= 0.00350229 RMS(Int)= 0.00135215 Iteration 3 RMS(Cart)= 0.00001726 RMS(Int)= 0.00135210 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.02695 0.00000 -0.02185 -0.02204 2.61388 R2 4.60415 0.01980 0.00000 0.00719 0.00711 4.61126 R3 2.03684 -0.00409 0.00000 -0.00667 -0.00667 2.03017 R4 2.03759 -0.00273 0.00000 -0.00355 -0.00355 2.03404 R5 2.60298 -0.02433 0.00000 -0.01086 -0.01097 2.59201 R6 2.02251 0.00012 0.00000 0.01627 0.01627 2.03878 R7 4.80906 0.02829 0.00000 -0.09347 -0.09339 4.71567 R8 2.03730 -0.00212 0.00000 -0.00334 -0.00334 2.03396 R9 2.03859 -0.00070 0.00000 -0.00023 -0.00023 2.03835 R10 2.62431 -0.03489 0.00000 -0.02627 -0.02616 2.59816 R11 2.03756 -0.00167 0.00000 -0.00162 -0.00162 2.03594 R12 2.03606 -0.00301 0.00000 -0.00422 -0.00422 2.03184 R13 2.65875 -0.03749 0.00000 -0.03837 -0.03818 2.62057 R14 2.01918 -0.00006 0.00000 0.02002 0.02002 2.03920 R15 2.03685 -0.00348 0.00000 -0.00470 -0.00470 2.03215 R16 2.03598 -0.00469 0.00000 -0.00729 -0.00729 2.02869 A1 1.51430 0.01223 0.00000 0.03402 0.03713 1.55143 A2 2.09735 -0.00125 0.00000 0.00658 0.00640 2.10375 A3 2.07597 -0.00110 0.00000 0.01075 0.01059 2.08656 A4 1.77543 0.00245 0.00000 -0.05515 -0.05676 1.71867 A5 1.84875 -0.01858 0.00000 -0.04305 -0.04433 1.80442 A6 2.00874 0.00395 0.00000 0.01324 0.01103 2.01977 A7 2.20935 0.00466 0.00000 -0.04878 -0.05072 2.15863 A8 2.02900 -0.00187 0.00000 0.02689 0.02469 2.05369 A9 2.04483 -0.00285 0.00000 0.02143 0.01919 2.06402 A10 1.47491 0.01036 0.00000 0.05324 0.05649 1.53140 A11 2.08708 -0.00052 0.00000 0.01214 0.01230 2.09939 A12 2.06335 -0.00108 0.00000 0.01681 0.01742 2.08077 A13 1.91864 -0.00174 0.00000 -0.06922 -0.07204 1.84660 A14 1.94085 -0.02222 0.00000 -0.07362 -0.07523 1.86562 A15 1.92317 0.00985 0.00000 0.03163 0.02673 1.94991 A16 1.47908 0.01442 0.00000 0.06092 0.06403 1.54311 A17 1.85960 -0.02029 0.00000 -0.05430 -0.05551 1.80409 A18 1.88275 -0.00229 0.00000 -0.06037 -0.06302 1.81972 A19 2.07560 -0.00127 0.00000 0.00895 0.00933 2.08493 A20 2.09390 -0.00199 0.00000 0.00701 0.00779 2.10169 A21 1.97102 0.00730 0.00000 0.01484 0.01188 1.98290 A22 2.21161 0.00176 0.00000 -0.05652 -0.05777 2.15384 A23 2.02598 0.00016 0.00000 0.03121 0.03057 2.05655 A24 2.03898 -0.00317 0.00000 0.01766 0.01724 2.05623 A25 1.51969 0.01616 0.00000 0.04038 0.04386 1.56355 A26 1.76591 -0.01658 0.00000 -0.01877 -0.02004 1.74587 A27 1.72781 0.00228 0.00000 -0.03934 -0.04089 1.68693 A28 2.08780 -0.00092 0.00000 0.00308 0.00277 2.09056 A29 2.10606 -0.00239 0.00000 -0.00093 -0.00065 2.10541 A30 2.03851 0.00250 0.00000 0.00377 0.00333 2.04184 D1 1.74326 -0.02692 0.00000 -0.11227 -0.11168 1.63158 D2 -1.39372 -0.01071 0.00000 0.01151 0.01154 -1.38219 D3 -2.76517 -0.01704 0.00000 -0.15595 -0.15529 -2.92046 D4 0.38103 -0.00084 0.00000 -0.03217 -0.03207 0.34896 D5 -0.11423 -0.01233 0.00000 -0.08304 -0.08304 -0.19727 D6 3.03197 0.00387 0.00000 0.04074 0.04018 3.07215 D7 0.00047 0.00091 0.00000 0.00385 0.00375 0.00422 D8 -2.08745 -0.00046 0.00000 -0.00629 -0.00633 -2.09378 D9 2.10529 0.00106 0.00000 0.00777 0.00739 2.11268 D10 -2.09664 -0.00047 0.00000 -0.00688 -0.00616 -2.10280 D11 2.09862 -0.00185 0.00000 -0.01702 -0.01624 2.08238 D12 0.00817 -0.00033 0.00000 -0.00296 -0.00252 0.00565 D13 2.08100 0.00162 0.00000 0.02105 0.02046 2.10146 D14 -0.00692 0.00024 0.00000 0.01091 0.01039 0.00346 D15 -2.09737 0.00176 0.00000 0.02497 0.02411 -2.07326 D16 -1.72316 0.02780 0.00000 0.10232 0.10086 -1.62230 D17 2.64319 0.02397 0.00000 0.15071 0.14997 2.79316 D18 0.21669 0.00794 0.00000 0.04883 0.04821 0.26490 D19 1.41379 0.01147 0.00000 -0.02244 -0.02303 1.39076 D20 -0.50305 0.00764 0.00000 0.02595 0.02608 -0.47697 D21 -2.92955 -0.00839 0.00000 -0.07593 -0.07568 -3.00523 D22 -0.00162 -0.00084 0.00000 -0.00038 -0.00014 -0.00176 D23 2.06907 0.00082 0.00000 0.02341 0.02251 2.09158 D24 -2.09309 -0.00316 0.00000 -0.02244 -0.02114 -2.11423 D25 2.08431 0.00219 0.00000 0.02530 0.02384 2.10815 D26 -2.12818 0.00385 0.00000 0.04910 0.04649 -2.08169 D27 -0.00716 -0.00013 0.00000 0.00324 0.00284 -0.00432 D28 -2.06425 -0.00151 0.00000 -0.03190 -0.03028 -2.09453 D29 0.00644 0.00015 0.00000 -0.00811 -0.00764 -0.00119 D30 2.12746 -0.00383 0.00000 -0.05396 -0.05128 2.07618 D31 1.69394 -0.02566 0.00000 -0.09957 -0.09812 1.59582 D32 -1.31968 -0.01341 0.00000 -0.02786 -0.02693 -1.34661 D33 -0.15643 -0.01027 0.00000 -0.07141 -0.07120 -0.22763 D34 3.11314 0.00198 0.00000 0.00030 -0.00001 3.11312 D35 -2.71087 -0.02018 0.00000 -0.13376 -0.13278 -2.84365 D36 0.55869 -0.00793 0.00000 -0.06205 -0.06159 0.49710 D37 -1.71360 0.02476 0.00000 0.10617 0.10536 -1.60824 D38 0.05268 0.01481 0.00000 0.10773 0.10771 0.16039 D39 2.84650 0.01262 0.00000 0.12806 0.12691 2.97340 D40 1.29919 0.01264 0.00000 0.03480 0.03504 1.33422 D41 3.06546 0.00269 0.00000 0.03637 0.03739 3.10285 D42 -0.42391 0.00051 0.00000 0.05669 0.05659 -0.36732 Item Value Threshold Converged? Maximum Force 0.037489 0.000450 NO RMS Force 0.012302 0.000300 NO Maximum Displacement 0.181698 0.001800 NO RMS Displacement 0.061314 0.001200 NO Predicted change in Energy=-2.782662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983527 0.620136 2.600192 2 6 0 0.194730 1.135295 1.587442 3 6 0 -0.757387 0.407703 0.920015 4 6 0 0.986814 -0.127859 -0.782362 5 6 0 1.876480 0.623505 -0.051434 6 6 0 2.690823 0.093711 0.938127 7 1 0 1.565859 1.272685 3.224074 8 1 0 0.422807 2.127455 1.230262 9 1 0 1.809539 1.697890 -0.126726 10 1 0 2.753014 -0.972370 1.064674 11 1 0 3.475096 0.682702 1.374570 12 1 0 0.743669 -0.339893 3.023723 13 1 0 -1.545942 0.907563 0.384481 14 1 0 -1.089263 -0.531089 1.334757 15 1 0 1.047225 -1.202967 -0.747341 16 1 0 0.582686 0.250984 -1.703894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383204 0.000000 3 C 2.428766 1.371632 0.000000 4 C 3.464273 2.799809 2.495426 0.000000 5 C 2.797945 2.403357 2.815588 1.374885 0.000000 6 C 2.440173 2.781544 3.462524 2.431630 1.386747 7 H 1.074318 2.139495 3.384429 4.283498 3.353636 8 H 2.112611 1.078878 2.108710 3.074931 2.453116 9 H 3.046298 2.421259 3.057672 2.107153 1.079098 10 H 2.832839 3.355645 3.774711 2.691506 2.135609 11 H 2.777406 3.318277 4.265696 3.391300 2.143027 12 H 1.076367 2.130825 2.690289 3.819734 3.415844 13 H 3.374938 2.128125 1.076326 2.974639 3.461746 14 H 2.687584 2.118803 1.078649 2.992471 3.471346 15 H 3.812314 3.412540 2.937849 1.077373 2.123193 16 H 4.338445 3.430074 2.950467 1.075203 2.131501 6 7 8 9 10 6 C 0.000000 7 H 2.807326 0.000000 8 H 3.060287 2.452038 0.000000 9 H 2.117537 3.386450 1.987201 0.000000 10 H 1.075366 3.333560 3.881520 3.072437 0.000000 11 H 1.073535 2.722854 3.380031 2.461417 1.832131 12 H 2.886024 1.821139 3.067126 3.900509 2.876694 13 H 4.349604 4.228465 2.465655 3.484997 4.741079 14 H 3.851850 3.724621 3.060250 3.937936 3.876954 15 H 2.687673 4.708500 3.923330 3.062883 2.499258 16 H 3.383674 5.127902 3.486542 2.467015 3.724499 11 12 13 14 15 11 H 0.000000 12 H 3.350538 0.000000 13 H 5.122662 3.709995 0.000000 14 H 4.723162 2.499761 1.783620 0.000000 15 H 3.735346 3.880460 3.529854 3.057962 0.000000 16 H 4.246099 4.767118 3.053435 3.555342 1.801323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222850 1.211495 -0.195928 2 6 0 1.189400 -0.010459 0.451345 3 6 0 1.241441 -1.217199 -0.198614 4 6 0 -1.253972 -1.210587 -0.203295 5 6 0 -1.213942 -0.001903 0.450761 6 6 0 -1.217293 1.220766 -0.203560 7 1 0 1.382849 2.118210 0.357632 8 1 0 0.997259 -0.009932 1.512976 9 1 0 -0.989930 -0.007452 1.506337 10 1 0 -1.401143 1.259406 -1.262388 11 1 0 -1.339929 2.134846 0.345891 12 1 0 1.475464 1.251679 -1.241460 13 1 0 1.531193 -2.107576 0.332188 14 1 0 1.556722 -1.246733 -1.229734 15 1 0 -1.501149 -1.237826 -1.251577 16 1 0 -1.522235 -2.107291 0.325874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4586851 3.4808309 2.2736376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 225.3654413004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001697 0.000657 -0.002667 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724212. 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) = -231.554151576 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185828 0.004378061 -0.017200320 2 6 -0.029217561 0.001378906 0.041569070 3 6 -0.003588293 0.004475030 0.006675001 4 6 0.006920943 0.003248320 0.002100079 5 6 0.033979681 -0.022349192 -0.020992520 6 6 -0.021263445 0.011551879 -0.001320735 7 1 0.003849200 -0.001190481 -0.004882849 8 1 -0.007016006 -0.001634683 0.007003175 9 1 0.010080455 -0.005885869 -0.008634267 10 1 0.000424056 0.001766227 -0.000007629 11 1 -0.003473587 0.000111317 0.002500035 12 1 0.002763985 -0.000026617 -0.003149700 13 1 0.010146939 0.000470267 -0.011818252 14 1 0.008674757 -0.003019528 -0.004550332 15 1 -0.002905045 0.001744697 0.004892690 16 1 -0.009561906 0.004981666 0.007816553 ------------------------------------------------------------------- Cartesian Forces: Max 0.041569070 RMS 0.011790490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019638059 RMS 0.007881263 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 --- -0.22274 0.00647 0.01240 0.01825 0.01998 Eigenvalues --- 0.02294 0.03487 0.04486 0.05433 0.05663 Eigenvalues --- 0.05836 0.05906 0.06384 0.07310 0.07368 Eigenvalues --- 0.07734 0.07823 0.07997 0.08096 0.08324 Eigenvalues --- 0.08520 0.09952 0.12594 0.15652 0.15882 Eigenvalues --- 0.16270 0.17608 0.32217 0.36023 0.36029 Eigenvalues --- 0.36029 0.36031 0.36055 0.36058 0.36058 Eigenvalues --- 0.36063 0.36365 0.38339 0.39619 0.40181 Eigenvalues --- 0.42510 0.494001000.000001000.000001000.00000 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 R13 R10 R1 1 0.57133 -0.55263 0.18451 -0.18361 0.17998 R5 D17 D35 D36 D20 1 -0.17083 0.14810 -0.14477 -0.13785 0.13577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06521 0.17998 -0.00070 -0.22274 2 R2 -0.57249 -0.55263 0.00042 0.00647 3 R3 0.00409 -0.00092 -0.03377 0.01240 4 R4 0.00341 -0.00081 -0.00470 0.01825 5 R5 -0.06641 -0.17083 0.00809 0.01998 6 R6 0.00002 0.01746 0.00952 0.02294 7 R7 0.57484 0.57133 -0.00156 0.03487 8 R8 -0.00422 -0.00234 -0.00038 0.04486 9 R9 -0.00347 0.00108 0.01668 0.05433 10 R10 -0.06663 -0.18361 -0.00287 0.05663 11 R11 -0.00349 0.00060 0.00086 0.05836 12 R12 -0.00423 -0.00258 -0.00291 0.05906 13 R13 0.06578 0.18451 -0.00072 0.06384 14 R14 0.00004 0.02160 -0.00104 0.07310 15 R15 0.00339 -0.00162 0.00390 0.07368 16 R16 0.00408 -0.00160 0.00657 0.07734 17 A1 0.11130 0.11205 0.00713 0.07823 18 A2 -0.02500 -0.01787 -0.00040 0.07997 19 A3 -0.02156 -0.02943 0.00112 0.08096 20 A4 0.04082 -0.00653 -0.00329 0.08324 21 A5 0.00872 0.02470 -0.00505 0.08520 22 A6 -0.01922 -0.00630 0.00191 0.09952 23 A7 -0.00028 -0.04447 -0.00234 0.12594 24 A8 -0.01297 0.02626 0.00673 0.15652 25 A9 0.01313 0.01666 0.00088 0.15882 26 A10 -0.10926 -0.11778 -0.02233 0.16270 27 A11 0.03824 0.03534 0.00101 0.17608 28 A12 0.02940 0.03739 0.02080 0.32217 29 A13 -0.04180 -0.01970 -0.00311 0.36023 30 A14 -0.01096 -0.00040 -0.00005 0.36029 31 A15 0.02717 0.00947 -0.00003 0.36029 32 A16 -0.10999 -0.10413 -0.00054 0.36031 33 A17 -0.01050 -0.00139 -0.00066 0.36055 34 A18 -0.04192 -0.02452 -0.00086 0.36058 35 A19 0.02363 0.02796 -0.00012 0.36058 36 A20 0.03532 0.03121 -0.00227 0.36063 37 A21 0.02340 0.00769 -0.00032 0.36365 38 A22 -0.00015 -0.04565 0.00779 0.38339 39 A23 0.01272 0.02248 -0.01593 0.39619 40 A24 -0.01280 0.02151 0.00337 0.40181 41 A25 0.11220 0.10389 -0.00444 0.42510 42 A26 0.00724 0.02900 -0.04849 0.49400 43 A27 0.04030 0.00307 0.000001000.00000 44 A28 -0.01550 -0.02155 0.000001000.00000 45 A29 -0.02136 -0.01804 0.000001000.00000 46 A30 -0.01486 -0.00458 0.000001000.00000 47 D1 0.05745 0.05989 0.000001000.00000 48 D2 0.05760 0.07276 0.000001000.00000 49 D3 0.16920 0.11754 0.000001000.00000 50 D4 0.16935 0.13041 0.000001000.00000 51 D5 -0.01454 -0.03000 0.000001000.00000 52 D6 -0.01438 -0.01713 0.000001000.00000 53 D7 -0.00026 0.00316 0.000001000.00000 54 D8 -0.00763 0.00157 0.000001000.00000 55 D9 -0.00459 -0.00119 0.000001000.00000 56 D10 0.00437 0.00357 0.000001000.00000 57 D11 -0.00300 0.00198 0.000001000.00000 58 D12 0.00004 -0.00077 0.000001000.00000 59 D13 0.00783 0.00516 0.000001000.00000 60 D14 0.00046 0.00357 0.000001000.00000 61 D15 0.00350 0.00081 0.000001000.00000 62 D16 0.06145 0.05946 0.000001000.00000 63 D17 0.17035 0.14810 0.000001000.00000 64 D18 -0.00993 -0.00350 0.000001000.00000 65 D19 0.05950 0.04714 0.000001000.00000 66 D20 0.16841 0.13577 0.000001000.00000 67 D21 -0.01187 -0.01583 0.000001000.00000 68 D22 -0.00042 0.00162 0.000001000.00000 69 D23 -0.00552 0.00346 0.000001000.00000 70 D24 -0.00126 0.00131 0.000001000.00000 71 D25 0.00098 0.00011 0.000001000.00000 72 D26 -0.00411 0.00195 0.000001000.00000 73 D27 0.00015 -0.00020 0.000001000.00000 74 D28 0.00583 0.00088 0.000001000.00000 75 D29 0.00073 0.00273 0.000001000.00000 76 D30 0.00499 0.00057 0.000001000.00000 77 D31 -0.06131 -0.05770 0.000001000.00000 78 D32 -0.05855 -0.05078 0.000001000.00000 79 D33 0.01142 0.00063 0.000001000.00000 80 D34 0.01418 0.00754 0.000001000.00000 81 D35 -0.17167 -0.14477 0.000001000.00000 82 D36 -0.16892 -0.13785 0.000001000.00000 83 D37 -0.05727 -0.05893 0.000001000.00000 84 D38 0.01477 0.03280 0.000001000.00000 85 D39 -0.16959 -0.12317 0.000001000.00000 86 D40 -0.05731 -0.06573 0.000001000.00000 87 D41 0.01473 0.02599 0.000001000.00000 88 D42 -0.16963 -0.12998 0.000001000.00000 RFO step: Lambda0=2.192249944D-06 Lambda=-3.88831813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.07380719 RMS(Int)= 0.00362636 Iteration 2 RMS(Cart)= 0.00429569 RMS(Int)= 0.00140265 Iteration 3 RMS(Cart)= 0.00001951 RMS(Int)= 0.00140257 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61388 -0.01584 0.00000 -0.00866 -0.00866 2.60522 R2 4.61126 0.00992 0.00000 -0.10192 -0.10169 4.50957 R3 2.03017 -0.00147 0.00000 -0.00228 -0.00228 2.02789 R4 2.03404 -0.00183 0.00000 -0.00446 -0.00446 2.02958 R5 2.59201 -0.00721 0.00000 0.00305 0.00305 2.59506 R6 2.03878 -0.00531 0.00000 -0.00678 -0.00678 2.03200 R7 4.71567 0.01035 0.00000 -0.14670 -0.14694 4.56873 R8 2.03396 -0.00134 0.00000 -0.00362 -0.00362 2.03035 R9 2.03835 -0.00179 0.00000 -0.00616 -0.00616 2.03219 R10 2.59816 -0.01010 0.00000 0.00298 0.00297 2.60112 R11 2.03594 -0.00174 0.00000 -0.00476 -0.00476 2.03118 R12 2.03184 -0.00135 0.00000 -0.00222 -0.00222 2.02962 R13 2.62057 -0.01877 0.00000 -0.01018 -0.01016 2.61041 R14 2.03920 -0.00588 0.00000 -0.00500 -0.00500 2.03420 R15 2.03215 -0.00173 0.00000 -0.00319 -0.00319 2.02896 R16 2.02869 -0.00146 0.00000 -0.00130 -0.00130 2.02739 A1 1.55143 0.00992 0.00000 0.06296 0.06507 1.61650 A2 2.10375 -0.00051 0.00000 0.00739 0.00755 2.11131 A3 2.08656 -0.00086 0.00000 -0.00174 -0.00076 2.08581 A4 1.71867 0.00204 0.00000 -0.03187 -0.03343 1.68523 A5 1.80442 -0.01439 0.00000 -0.06876 -0.06958 1.73484 A6 2.01977 0.00219 0.00000 0.00910 0.00708 2.02685 A7 2.15863 0.00651 0.00000 -0.02581 -0.02704 2.13159 A8 2.05369 -0.00358 0.00000 0.01062 0.00900 2.06269 A9 2.06402 -0.00407 0.00000 0.00432 0.00275 2.06677 A10 1.53140 0.00995 0.00000 0.07056 0.07253 1.60393 A11 2.09939 -0.00050 0.00000 0.01241 0.01316 2.11255 A12 2.08077 -0.00135 0.00000 0.00269 0.00398 2.08475 A13 1.84660 -0.00248 0.00000 -0.07091 -0.07300 1.77360 A14 1.86562 -0.01705 0.00000 -0.10097 -0.10229 1.76333 A15 1.94991 0.00678 0.00000 0.04067 0.03423 1.98413 A16 1.54311 0.01082 0.00000 0.07132 0.07282 1.61593 A17 1.80409 -0.01524 0.00000 -0.08170 -0.08261 1.72148 A18 1.81972 -0.00206 0.00000 -0.06140 -0.06319 1.75653 A19 2.08493 -0.00114 0.00000 -0.00140 -0.00014 2.08478 A20 2.10169 -0.00070 0.00000 0.01412 0.01502 2.11671 A21 1.98290 0.00469 0.00000 0.02180 0.01725 2.00015 A22 2.15384 0.00540 0.00000 -0.02487 -0.02569 2.12815 A23 2.05655 -0.00288 0.00000 0.00695 0.00600 2.06255 A24 2.05623 -0.00392 0.00000 0.00473 0.00382 2.06005 A25 1.56355 0.01086 0.00000 0.06037 0.06223 1.62579 A26 1.74587 -0.01266 0.00000 -0.04696 -0.04752 1.69834 A27 1.68693 0.00269 0.00000 -0.01593 -0.01739 1.66954 A28 2.09056 -0.00066 0.00000 -0.00566 -0.00504 2.08552 A29 2.10541 -0.00059 0.00000 0.00972 0.00957 2.11498 A30 2.04184 0.00087 0.00000 -0.00340 -0.00406 2.03778 D1 1.63158 -0.01964 0.00000 -0.12875 -0.12832 1.50326 D2 -1.38219 -0.00871 0.00000 -0.02809 -0.02797 -1.41015 D3 -2.92046 -0.01141 0.00000 -0.12784 -0.12721 -3.04767 D4 0.34896 -0.00048 0.00000 -0.02718 -0.02686 0.32210 D5 -0.19727 -0.00864 0.00000 -0.08557 -0.08566 -0.28293 D6 3.07215 0.00228 0.00000 0.01508 0.01469 3.08684 D7 0.00422 0.00025 0.00000 -0.00176 -0.00180 0.00242 D8 -2.09378 -0.00005 0.00000 -0.00364 -0.00298 -2.09676 D9 2.11268 0.00126 0.00000 0.01501 0.01501 2.12769 D10 -2.10280 -0.00097 0.00000 -0.01732 -0.01683 -2.11963 D11 2.08238 -0.00127 0.00000 -0.01921 -0.01801 2.06437 D12 0.00565 0.00004 0.00000 -0.00055 -0.00001 0.00564 D13 2.10146 0.00032 0.00000 0.00509 0.00385 2.10531 D14 0.00346 0.00002 0.00000 0.00320 0.00267 0.00613 D15 -2.07326 0.00132 0.00000 0.02186 0.02066 -2.05260 D16 -1.62230 0.01962 0.00000 0.12485 0.12425 -1.49805 D17 2.79316 0.01663 0.00000 0.16360 0.16317 2.95633 D18 0.26490 0.00547 0.00000 0.04928 0.04875 0.31364 D19 1.39076 0.00867 0.00000 0.02405 0.02409 1.41485 D20 -0.47697 0.00568 0.00000 0.06280 0.06301 -0.41396 D21 -3.00523 -0.00548 0.00000 -0.05152 -0.05141 -3.05664 D22 -0.00176 -0.00029 0.00000 0.00264 0.00267 0.00091 D23 2.09158 -0.00027 0.00000 0.01105 0.00911 2.10069 D24 -2.11423 -0.00235 0.00000 -0.02459 -0.02291 -2.13714 D25 2.10815 0.00193 0.00000 0.02848 0.02633 2.13448 D26 -2.08169 0.00195 0.00000 0.03689 0.03276 -2.04893 D27 -0.00432 -0.00013 0.00000 0.00125 0.00075 -0.00357 D28 -2.09453 0.00008 0.00000 -0.01027 -0.00777 -2.10230 D29 -0.00119 0.00010 0.00000 -0.00186 -0.00133 -0.00253 D30 2.07618 -0.00198 0.00000 -0.03750 -0.03334 2.04284 D31 1.59582 -0.01844 0.00000 -0.12066 -0.12026 1.47556 D32 -1.34661 -0.00957 0.00000 -0.04307 -0.04306 -1.38968 D33 -0.22763 -0.00694 0.00000 -0.06727 -0.06699 -0.29462 D34 3.11312 0.00192 0.00000 0.01033 0.01020 3.12333 D35 -2.84365 -0.01443 0.00000 -0.14750 -0.14696 -2.99061 D36 0.49710 -0.00556 0.00000 -0.06990 -0.06976 0.42734 D37 -1.60824 0.01854 0.00000 0.12594 0.12552 -1.48272 D38 0.16039 0.01015 0.00000 0.10614 0.10613 0.26651 D39 2.97340 0.00897 0.00000 0.10781 0.10700 3.08040 D40 1.33422 0.00979 0.00000 0.04859 0.04867 1.38289 D41 3.10285 0.00139 0.00000 0.02880 0.02928 3.13213 D42 -0.36732 0.00021 0.00000 0.03046 0.03015 -0.33717 Item Value Threshold Converged? Maximum Force 0.019638 0.000450 NO RMS Force 0.007881 0.000300 NO Maximum Displacement 0.198117 0.001800 NO RMS Displacement 0.074425 0.001200 NO Predicted change in Energy=-2.321621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992889 0.621664 2.577245 2 6 0 0.153474 1.170871 1.631540 3 6 0 -0.725922 0.407284 0.903943 4 6 0 0.964610 -0.113256 -0.744168 5 6 0 1.921280 0.627559 -0.087963 6 6 0 2.663266 0.104643 0.953283 7 1 0 1.611157 1.244292 3.195022 8 1 0 0.339361 2.180850 1.312742 9 1 0 1.913371 1.696250 -0.216773 10 1 0 2.680655 -0.957593 1.108660 11 1 0 3.443972 0.673835 1.419671 12 1 0 0.796917 -0.367020 2.948181 13 1 0 -1.485999 0.864224 0.297436 14 1 0 -0.984424 -0.577007 1.251523 15 1 0 0.963936 -1.183391 -0.643558 16 1 0 0.491135 0.252245 -1.636226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378623 0.000000 3 C 2.408363 1.373245 0.000000 4 C 3.401866 2.819736 2.417670 0.000000 5 C 2.822283 2.525276 2.835503 1.376456 0.000000 6 C 2.386362 2.809970 3.403031 2.411276 1.381368 7 H 1.073112 2.138856 3.378101 4.216418 3.354777 8 H 2.111191 1.075288 2.108905 3.144000 2.622433 9 H 3.131862 2.605672 3.143773 2.110121 1.076455 10 H 2.738493 3.345205 3.675535 2.662834 2.126326 11 H 2.711182 3.334563 4.210112 3.383630 2.143291 12 H 1.074009 2.124304 2.664113 3.704856 3.386968 13 H 3.376574 2.135823 1.074412 2.836528 3.437164 14 H 2.665356 2.119977 1.075391 2.827823 3.418819 15 H 3.692239 3.372753 2.789377 1.074854 2.122436 16 H 4.259292 3.411185 2.820943 1.074029 2.140863 6 7 8 9 10 6 C 0.000000 7 H 2.726010 0.000000 8 H 3.136938 2.457150 0.000000 9 H 2.112957 3.454844 2.247612 0.000000 10 H 1.073680 3.216369 3.920858 3.064046 0.000000 11 H 1.072847 2.614671 3.452700 2.462930 1.827824 12 H 2.772245 1.822154 3.061970 3.939605 2.698348 13 H 4.268899 4.258267 2.469067 3.537287 4.619319 14 H 3.722800 3.719054 3.059728 3.964948 3.687555 15 H 2.663954 4.587726 3.941487 3.062010 2.463407 16 H 3.383120 5.057625 3.526891 2.474420 3.713772 11 12 13 14 15 11 H 0.000000 12 H 3.229028 0.000000 13 H 5.059672 3.708655 0.000000 14 H 4.604734 2.468992 1.799724 0.000000 15 H 3.722470 3.687132 3.328720 2.784806 0.000000 16 H 4.270304 4.636139 2.832424 3.347242 1.808309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189455 1.207612 -0.199111 2 6 0 1.252917 0.001176 0.465032 3 6 0 1.212296 -1.200642 -0.198130 4 6 0 -1.205358 -1.208491 -0.201679 5 6 0 -1.272351 -0.004174 0.461468 6 6 0 -1.196891 1.202766 -0.206200 7 1 0 1.308545 2.134894 0.327705 8 1 0 1.121501 0.001435 1.532260 9 1 0 -1.126104 -0.002363 1.527940 10 1 0 -1.330353 1.226876 -1.271280 11 1 0 -1.306097 2.133871 0.315451 12 1 0 1.367935 1.238727 -1.257729 13 1 0 1.430949 -2.121577 0.310232 14 1 0 1.419715 -1.229717 -1.252927 15 1 0 -1.365060 -1.236276 -1.264239 16 1 0 -1.401436 -2.135355 0.304301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4823398 3.5159639 2.3051281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 226.0305226268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001101 -0.000261 -0.003126 Ang= 0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724298. 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) = -231.577108537 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005451578 0.005326986 -0.013913357 2 6 -0.017930180 -0.006915526 0.025806726 3 6 0.001544577 0.003568646 -0.003502541 4 6 -0.001944199 0.006019240 0.004436307 5 6 0.018128146 -0.019859038 -0.010198510 6 6 -0.015379245 0.011256970 0.002425014 7 1 0.001105829 -0.000309439 -0.002039243 8 1 -0.004665073 0.000934134 0.004498334 9 1 0.006588094 -0.002903738 -0.006234527 10 1 0.000804947 0.000317815 0.000643791 11 1 -0.001328224 -0.000035093 0.000193754 12 1 0.001879991 -0.000641945 -0.001217872 13 1 0.006343023 0.001009204 -0.005865028 14 1 0.004849663 -0.001867541 -0.002370070 15 1 -0.001382311 0.000472542 0.002526839 16 1 -0.004066618 0.003626784 0.004810382 ------------------------------------------------------------------- Cartesian Forces: Max 0.025806726 RMS 0.007755745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013303689 RMS 0.004925229 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 --- -0.22217 0.00625 0.01533 0.01766 0.02083 Eigenvalues --- 0.02448 0.03713 0.04712 0.05615 0.05844 Eigenvalues --- 0.05873 0.06126 0.06700 0.07243 0.07461 Eigenvalues --- 0.07670 0.07802 0.07851 0.07928 0.08577 Eigenvalues --- 0.08937 0.09462 0.13301 0.15353 0.15587 Eigenvalues --- 0.16198 0.17848 0.32034 0.36028 0.36029 Eigenvalues --- 0.36029 0.36032 0.36055 0.36058 0.36058 Eigenvalues --- 0.36062 0.36366 0.38341 0.39599 0.40168 Eigenvalues --- 0.42490 0.490871000.000001000.000001000.00000 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 R13 R10 R1 1 0.57813 -0.55215 0.18400 -0.18358 0.17958 R5 D17 D35 D36 D20 1 -0.17074 0.14380 -0.14055 -0.13657 0.13530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06524 0.17958 -0.00227 -0.22217 2 R2 -0.57353 -0.55215 0.00009 0.00625 3 R3 0.00409 -0.00091 -0.02322 0.01533 4 R4 0.00339 -0.00076 -0.00573 0.01766 5 R5 -0.06615 -0.17074 -0.00767 0.02083 6 R6 -0.00003 0.01754 0.01346 0.02448 7 R7 0.57385 0.57813 0.00036 0.03713 8 R8 -0.00424 -0.00228 -0.00027 0.04712 9 R9 -0.00351 0.00119 0.00083 0.05615 10 R10 -0.06653 -0.18358 0.01045 0.05844 11 R11 -0.00352 0.00067 -0.00837 0.05873 12 R12 -0.00424 -0.00256 0.00170 0.06126 13 R13 0.06562 0.18400 0.00097 0.06700 14 R14 0.00000 0.02163 0.00193 0.07243 15 R15 0.00338 -0.00159 -0.00094 0.07461 16 R16 0.00409 -0.00161 0.00104 0.07670 17 A1 0.11035 0.10933 0.00260 0.07802 18 A2 -0.02500 -0.01738 0.00149 0.07851 19 A3 -0.01817 -0.02633 -0.00075 0.07928 20 A4 0.04011 -0.00594 -0.00169 0.08577 21 A5 0.00918 0.02667 -0.00099 0.08937 22 A6 -0.01593 -0.00461 0.00093 0.09462 23 A7 -0.00045 -0.04288 -0.00180 0.13301 24 A8 -0.01282 0.02451 0.00278 0.15353 25 A9 0.01296 0.01602 0.00042 0.15587 26 A10 -0.10744 -0.11260 -0.01157 0.16198 27 A11 0.03424 0.02971 0.00052 0.17848 28 A12 0.02257 0.03022 0.01417 0.32034 29 A13 -0.04133 -0.02015 -0.00044 0.36028 30 A14 -0.01218 0.00035 -0.00002 0.36029 31 A15 0.02093 0.00496 -0.00002 0.36029 32 A16 -0.10807 -0.09900 -0.00017 0.36032 33 A17 -0.01183 -0.00128 -0.00069 0.36055 34 A18 -0.04107 -0.02513 -0.00039 0.36058 35 A19 0.01877 0.02317 -0.00005 0.36058 36 A20 0.03275 0.02742 -0.00125 0.36062 37 A21 0.01831 0.00436 0.00037 0.36366 38 A22 -0.00037 -0.04429 0.00348 0.38341 39 A23 0.01261 0.02211 -0.00877 0.39599 40 A24 -0.01265 0.02036 0.00231 0.40168 41 A25 0.11087 0.10135 -0.00214 0.42490 42 A26 0.00838 0.03065 -0.02581 0.49087 43 A27 0.03976 0.00334 0.000001000.00000 44 A28 -0.01448 -0.02044 0.000001000.00000 45 A29 -0.02344 -0.01962 0.000001000.00000 46 A30 -0.01347 -0.00366 0.000001000.00000 47 D1 0.05799 0.06358 0.000001000.00000 48 D2 0.05792 0.07310 0.000001000.00000 49 D3 0.16943 0.12139 0.000001000.00000 50 D4 0.16936 0.13091 0.000001000.00000 51 D5 -0.01462 -0.02735 0.000001000.00000 52 D6 -0.01468 -0.01783 0.000001000.00000 53 D7 -0.00020 0.00348 0.000001000.00000 54 D8 -0.00665 0.00173 0.000001000.00000 55 D9 -0.00223 -0.00070 0.000001000.00000 56 D10 0.00218 0.00402 0.000001000.00000 57 D11 -0.00427 0.00227 0.000001000.00000 58 D12 0.00014 -0.00016 0.000001000.00000 59 D13 0.00674 0.00447 0.000001000.00000 60 D14 0.00028 0.00272 0.000001000.00000 61 D15 0.00470 0.00028 0.000001000.00000 62 D16 0.06300 0.05463 0.000001000.00000 63 D17 0.17309 0.14380 0.000001000.00000 64 D18 -0.01058 -0.00611 0.000001000.00000 65 D19 0.05984 0.04613 0.000001000.00000 66 D20 0.16993 0.13530 0.000001000.00000 67 D21 -0.01374 -0.01461 0.000001000.00000 68 D22 -0.00026 0.00185 0.000001000.00000 69 D23 -0.00463 0.00531 0.000001000.00000 70 D24 0.00023 0.00281 0.000001000.00000 71 D25 -0.00018 -0.00054 0.000001000.00000 72 D26 -0.00455 0.00292 0.000001000.00000 73 D27 0.00031 0.00042 0.000001000.00000 74 D28 0.00476 -0.00166 0.000001000.00000 75 D29 0.00040 0.00180 0.000001000.00000 76 D30 0.00526 -0.00070 0.000001000.00000 77 D31 -0.06264 -0.05305 0.000001000.00000 78 D32 -0.05900 -0.04906 0.000001000.00000 79 D33 0.01131 0.00265 0.000001000.00000 80 D34 0.01495 0.00663 0.000001000.00000 81 D35 -0.17377 -0.14055 0.000001000.00000 82 D36 -0.17014 -0.13657 0.000001000.00000 83 D37 -0.05750 -0.06252 0.000001000.00000 84 D38 0.01475 0.02906 0.000001000.00000 85 D39 -0.16966 -0.12643 0.000001000.00000 86 D40 -0.05730 -0.06621 0.000001000.00000 87 D41 0.01494 0.02536 0.000001000.00000 88 D42 -0.16946 -0.13013 0.000001000.00000 RFO step: Lambda0=2.318989641D-05 Lambda=-2.45808896D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.06665726 RMS(Int)= 0.00233965 Iteration 2 RMS(Cart)= 0.00328765 RMS(Int)= 0.00069989 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00069987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60522 -0.00826 0.00000 -0.00206 -0.00202 2.60320 R2 4.50957 0.00212 0.00000 -0.14833 -0.14824 4.36133 R3 2.02789 -0.00072 0.00000 -0.00144 -0.00144 2.02645 R4 2.02958 -0.00017 0.00000 -0.00021 -0.00021 2.02938 R5 2.59506 -0.00336 0.00000 0.00061 0.00062 2.59568 R6 2.03200 -0.00126 0.00000 0.00119 0.00119 2.03319 R7 4.56873 0.00006 0.00000 -0.17102 -0.17111 4.39763 R8 2.03035 -0.00075 0.00000 -0.00280 -0.00280 2.02755 R9 2.03219 -0.00022 0.00000 -0.00163 -0.00163 2.03056 R10 2.60112 -0.00600 0.00000 -0.00450 -0.00453 2.59659 R11 2.03118 -0.00023 0.00000 -0.00077 -0.00077 2.03041 R12 2.02962 -0.00097 0.00000 -0.00261 -0.00261 2.02701 R13 2.61041 -0.01036 0.00000 -0.00551 -0.00553 2.60487 R14 2.03420 -0.00219 0.00000 0.00020 0.00020 2.03440 R15 2.02896 -0.00021 0.00000 0.00035 0.00035 2.02931 R16 2.02739 -0.00090 0.00000 -0.00148 -0.00148 2.02591 A1 1.61650 0.00619 0.00000 0.06015 0.06017 1.67667 A2 2.11131 -0.00072 0.00000 -0.00023 -0.00072 2.11058 A3 2.08581 0.00013 0.00000 0.00045 0.00154 2.08735 A4 1.68523 0.00275 0.00000 -0.00029 -0.00057 1.68466 A5 1.73484 -0.00975 0.00000 -0.06607 -0.06618 1.66866 A6 2.02685 0.00077 0.00000 0.00118 0.00058 2.02744 A7 2.13159 0.00546 0.00000 -0.00636 -0.00728 2.12430 A8 2.06269 -0.00330 0.00000 -0.00178 -0.00236 2.06033 A9 2.06677 -0.00336 0.00000 -0.00520 -0.00577 2.06100 A10 1.60393 0.00660 0.00000 0.06399 0.06405 1.66798 A11 2.11255 -0.00080 0.00000 0.00004 0.00052 2.11307 A12 2.08475 -0.00033 0.00000 0.00250 0.00377 2.08852 A13 1.77360 -0.00072 0.00000 -0.03965 -0.04004 1.73356 A14 1.76333 -0.01124 0.00000 -0.08748 -0.08780 1.67554 A15 1.98413 0.00338 0.00000 0.02500 0.02175 2.00588 A16 1.61593 0.00709 0.00000 0.06198 0.06176 1.67770 A17 1.72148 -0.00988 0.00000 -0.06878 -0.06893 1.65255 A18 1.75653 -0.00041 0.00000 -0.03069 -0.03082 1.72571 A19 2.08478 -0.00017 0.00000 0.00059 0.00185 2.08663 A20 2.11671 -0.00113 0.00000 -0.00122 -0.00093 2.11578 A21 2.00015 0.00243 0.00000 0.01487 0.01291 2.01306 A22 2.12815 0.00490 0.00000 -0.00657 -0.00674 2.12141 A23 2.06255 -0.00289 0.00000 -0.00312 -0.00353 2.05902 A24 2.06005 -0.00312 0.00000 -0.00136 -0.00177 2.05828 A25 1.62579 0.00689 0.00000 0.05679 0.05661 1.68240 A26 1.69834 -0.00850 0.00000 -0.04796 -0.04798 1.65037 A27 1.66954 0.00287 0.00000 0.01040 0.01026 1.67980 A28 2.08552 0.00018 0.00000 -0.00061 0.00018 2.08571 A29 2.11498 -0.00090 0.00000 -0.00072 -0.00169 2.11329 A30 2.03778 0.00022 0.00000 -0.00540 -0.00550 2.03228 D1 1.50326 -0.01330 0.00000 -0.11518 -0.11521 1.38805 D2 -1.41015 -0.00667 0.00000 -0.04677 -0.04676 -1.45692 D3 -3.04767 -0.00636 0.00000 -0.07853 -0.07851 -3.12618 D4 0.32210 0.00028 0.00000 -0.01012 -0.01006 0.31204 D5 -0.28293 -0.00565 0.00000 -0.07396 -0.07406 -0.35699 D6 3.08684 0.00099 0.00000 -0.00554 -0.00561 3.08123 D7 0.00242 0.00013 0.00000 -0.00068 -0.00056 0.00187 D8 -2.09676 -0.00012 0.00000 -0.00367 -0.00277 -2.09953 D9 2.12769 0.00062 0.00000 0.00845 0.00933 2.13702 D10 -2.11963 -0.00049 0.00000 -0.01023 -0.01070 -2.13033 D11 2.06437 -0.00074 0.00000 -0.01321 -0.01291 2.05146 D12 0.00564 0.00000 0.00000 -0.00109 -0.00081 0.00483 D13 2.10531 0.00015 0.00000 0.00301 0.00194 2.10725 D14 0.00613 -0.00010 0.00000 0.00002 -0.00028 0.00585 D15 -2.05260 0.00064 0.00000 0.01214 0.01183 -2.04078 D16 -1.49805 0.01304 0.00000 0.11267 0.11266 -1.38538 D17 2.95633 0.00988 0.00000 0.11919 0.11920 3.07553 D18 0.31364 0.00382 0.00000 0.04924 0.04911 0.36275 D19 1.41485 0.00640 0.00000 0.04454 0.04462 1.45947 D20 -0.41396 0.00324 0.00000 0.05105 0.05116 -0.36280 D21 -3.05664 -0.00282 0.00000 -0.01890 -0.01894 -3.07558 D22 0.00091 -0.00023 0.00000 0.00099 0.00084 0.00175 D23 2.10069 -0.00037 0.00000 0.00443 0.00304 2.10372 D24 -2.13714 -0.00078 0.00000 -0.00803 -0.00765 -2.14479 D25 2.13448 0.00056 0.00000 0.01123 0.01027 2.14475 D26 -2.04893 0.00043 0.00000 0.01466 0.01247 -2.03646 D27 -0.00357 0.00002 0.00000 0.00221 0.00178 -0.00179 D28 -2.10230 0.00021 0.00000 -0.00390 -0.00221 -2.10451 D29 -0.00253 0.00008 0.00000 -0.00046 -0.00001 -0.00254 D30 2.04284 -0.00033 0.00000 -0.01292 -0.01070 2.03214 D31 1.47556 -0.01204 0.00000 -0.10403 -0.10411 1.37145 D32 -1.38968 -0.00689 0.00000 -0.05781 -0.05787 -1.44755 D33 -0.29462 -0.00471 0.00000 -0.06064 -0.06062 -0.35525 D34 3.12333 0.00044 0.00000 -0.01442 -0.01439 3.10893 D35 -2.99061 -0.00823 0.00000 -0.10117 -0.10123 -3.09185 D36 0.42734 -0.00308 0.00000 -0.05495 -0.05500 0.37234 D37 -1.48272 0.01220 0.00000 0.10652 0.10659 -1.37613 D38 0.26651 0.00639 0.00000 0.08401 0.08410 0.35061 D39 3.08040 0.00467 0.00000 0.05916 0.05921 3.13961 D40 1.38289 0.00709 0.00000 0.06010 0.06011 1.44300 D41 3.13213 0.00129 0.00000 0.03759 0.03762 -3.11344 D42 -0.33717 -0.00043 0.00000 0.01273 0.01273 -0.32444 Item Value Threshold Converged? Maximum Force 0.013304 0.000450 NO RMS Force 0.004925 0.000300 NO Maximum Displacement 0.175513 0.001800 NO RMS Displacement 0.066702 0.001200 NO Predicted change in Energy=-1.335128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016577 0.619900 2.550278 2 6 0 0.121148 1.178794 1.665123 3 6 0 -0.694452 0.403817 0.877141 4 6 0 0.934040 -0.099211 -0.707308 5 6 0 1.945541 0.612848 -0.109083 6 6 0 2.630726 0.116844 0.979310 7 1 0 1.637461 1.237058 3.169595 8 1 0 0.255615 2.211170 1.393606 9 1 0 1.998716 1.671208 -0.298883 10 1 0 2.616391 -0.938543 1.177133 11 1 0 3.419955 0.678046 1.439190 12 1 0 0.873723 -0.391590 2.881551 13 1 0 -1.429912 0.849074 0.235245 14 1 0 -0.895346 -0.613534 1.158646 15 1 0 0.874826 -1.161819 -0.559689 16 1 0 0.434672 0.271391 -1.581297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377554 0.000000 3 C 2.402853 1.373575 0.000000 4 C 3.337035 2.814697 2.327123 0.000000 5 C 2.816953 2.607012 2.825932 1.374058 0.000000 6 C 2.307917 2.809993 3.339102 2.402104 1.378440 7 H 1.072350 2.136829 3.374530 4.160624 3.351758 8 H 2.109287 1.075919 2.106155 3.195616 2.769216 9 H 3.191796 2.761349 3.200385 2.105880 1.076559 10 H 2.621769 3.308699 3.585193 2.661936 2.123959 11 H 2.648419 3.344237 4.161664 3.375108 2.138995 12 H 1.073899 2.124188 2.666366 3.601254 3.331903 13 H 3.375975 2.135194 1.072933 2.715864 3.401183 14 H 2.667105 2.121843 1.074526 2.663262 3.343917 15 H 3.586992 3.316065 2.641653 1.074446 2.121065 16 H 4.186882 3.385398 2.708574 1.072646 2.136991 6 7 8 9 10 6 C 0.000000 7 H 2.653074 0.000000 8 H 3.193586 2.452046 0.000000 9 H 2.109327 3.514162 2.488871 0.000000 10 H 1.073862 3.108287 3.942184 3.061200 0.000000 11 H 1.072063 2.546386 3.516475 2.455034 1.824211 12 H 2.638955 1.821746 3.061110 3.954226 2.498217 13 H 4.192681 4.262595 2.457256 3.566046 4.522753 14 H 3.605384 3.726086 3.059227 3.964849 3.526793 15 H 2.662082 4.499309 3.946624 3.058953 2.469707 16 H 3.376869 4.995016 3.555960 2.459737 3.719243 11 12 13 14 15 11 H 0.000000 12 H 3.115738 0.000000 13 H 4.999994 3.721413 0.000000 14 H 4.513170 2.479368 1.810429 0.000000 15 H 3.722674 3.526384 3.160289 2.527212 0.000000 16 H 4.266219 4.533136 2.666498 3.171644 1.814252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147541 1.207610 -0.196292 2 6 0 1.297905 0.005360 0.459179 3 6 0 1.170727 -1.195130 -0.196074 4 6 0 -1.156368 -1.206474 -0.196962 5 6 0 -1.309075 -0.006975 0.455662 6 6 0 -1.160340 1.195623 -0.201403 7 1 0 1.263396 2.137677 0.324753 8 1 0 1.241692 0.004446 1.533629 9 1 0 -1.247157 -0.005399 1.530437 10 1 0 -1.243496 1.227355 -1.271571 11 1 0 -1.282949 2.127214 0.314760 12 1 0 1.254636 1.246534 -1.264129 13 1 0 1.348934 -2.124035 0.310447 14 1 0 1.283659 -1.232665 -1.263989 15 1 0 -1.243532 -1.242348 -1.267265 16 1 0 -1.317522 -2.138860 0.308267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5024257 3.6083746 2.3470671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.2714675751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 -0.000719 -0.001269 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724330. 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) = -231.590446428 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007741685 0.003432547 -0.011534632 2 6 -0.011699576 -0.006758147 0.015753441 3 6 0.004483411 0.002221793 -0.006433356 4 6 -0.005897649 0.004821336 0.004627581 5 6 0.010892124 -0.013319843 -0.006080024 6 6 -0.011261320 0.008570700 0.005611707 7 1 -0.000371523 0.000166038 0.000079168 8 1 -0.003846037 0.000620784 0.003920639 9 1 0.004896510 -0.002381749 -0.004512401 10 1 0.001255467 0.000174538 0.000047337 11 1 0.000435299 -0.000198965 -0.000605074 12 1 0.000619944 0.000048355 0.000073349 13 1 0.002628553 0.000947652 -0.002293360 14 1 0.001766690 -0.000472951 -0.000710708 15 1 -0.000198468 0.000219027 0.000349137 16 1 -0.001445109 0.001908886 0.001707195 ------------------------------------------------------------------- Cartesian Forces: Max 0.015753441 RMS 0.005506139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008916727 RMS 0.003121562 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 --- -0.22177 0.00614 0.01527 0.01682 0.02101 Eigenvalues --- 0.02473 0.03870 0.04965 0.05481 0.05858 Eigenvalues --- 0.06169 0.06187 0.06740 0.07035 0.07246 Eigenvalues --- 0.07836 0.07907 0.07947 0.07976 0.08879 Eigenvalues --- 0.09023 0.09213 0.14042 0.15153 0.15318 Eigenvalues --- 0.16185 0.18242 0.31841 0.36028 0.36029 Eigenvalues --- 0.36029 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36366 0.38325 0.39559 0.40144 Eigenvalues --- 0.42474 0.489851000.000001000.000001000.00000 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 R13 R10 R1 1 0.58306 -0.55448 0.18347 -0.18307 0.17915 R5 D17 D35 D36 D20 1 -0.17035 0.14087 -0.13768 -0.13498 0.13402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06542 0.17915 -0.00130 -0.22177 2 R2 -0.57513 -0.55448 0.00002 0.00614 3 R3 0.00413 -0.00091 -0.01693 0.01527 4 R4 0.00343 -0.00077 -0.00600 0.01682 5 R5 -0.06569 -0.17035 -0.00485 0.02101 6 R6 -0.00001 0.01753 0.00872 0.02473 7 R7 0.57445 0.58306 0.00016 0.03870 8 R8 -0.00420 -0.00225 -0.00016 0.04965 9 R9 -0.00348 0.00120 0.00028 0.05481 10 R10 -0.06604 -0.18307 0.00036 0.05858 11 R11 -0.00348 0.00067 -0.00786 0.06169 12 R12 -0.00420 -0.00253 -0.00062 0.06187 13 R13 0.06558 0.18347 0.00081 0.06740 14 R14 0.00001 0.02165 -0.00111 0.07035 15 R15 0.00343 -0.00161 0.00001 0.07246 16 R16 0.00414 -0.00160 0.00011 0.07836 17 A1 0.10913 0.10840 -0.00030 0.07907 18 A2 -0.02835 -0.01932 0.00013 0.07947 19 A3 -0.01597 -0.02435 -0.00016 0.07976 20 A4 0.04157 -0.00469 0.00080 0.08879 21 A5 0.00931 0.02634 -0.00051 0.09023 22 A6 -0.01428 -0.00409 -0.00071 0.09213 23 A7 -0.00031 -0.04141 -0.00154 0.14042 24 A8 -0.01228 0.02352 0.00151 0.15153 25 A9 0.01237 0.01499 0.00037 0.15318 26 A10 -0.10745 -0.10769 -0.00703 0.16185 27 A11 0.03313 0.02729 0.00037 0.18242 28 A12 0.01747 0.02536 0.00997 0.31841 29 A13 -0.04194 -0.02312 -0.00009 0.36028 30 A14 -0.01096 0.00066 0.00003 0.36029 31 A15 0.01652 0.00238 -0.00002 0.36029 32 A16 -0.10801 -0.09425 -0.00020 0.36032 33 A17 -0.01072 -0.00132 0.00009 0.36056 34 A18 -0.04161 -0.02802 -0.00004 0.36058 35 A19 0.01561 0.02043 0.00002 0.36058 36 A20 0.03276 0.02621 -0.00015 0.36063 37 A21 0.01519 0.00264 0.00014 0.36366 38 A22 -0.00016 -0.04291 0.00413 0.38325 39 A23 0.01208 0.02129 -0.00440 0.39559 40 A24 -0.01213 0.01970 0.00199 0.40144 41 A25 0.10931 0.10042 -0.00054 0.42474 42 A26 0.00907 0.03042 -0.01316 0.48985 43 A27 0.04147 0.00445 0.000001000.00000 44 A28 -0.01416 -0.02022 0.000001000.00000 45 A29 -0.02813 -0.02275 0.000001000.00000 46 A30 -0.01323 -0.00394 0.000001000.00000 47 D1 0.05837 0.06314 0.000001000.00000 48 D2 0.05716 0.07138 0.000001000.00000 49 D3 0.17029 0.12171 0.000001000.00000 50 D4 0.16908 0.12995 0.000001000.00000 51 D5 -0.01417 -0.02712 0.000001000.00000 52 D6 -0.01538 -0.01888 0.000001000.00000 53 D7 -0.00013 0.00365 0.000001000.00000 54 D8 -0.00461 0.00298 0.000001000.00000 55 D9 0.00130 0.00134 0.000001000.00000 56 D10 -0.00130 0.00250 0.000001000.00000 57 D11 -0.00577 0.00184 0.000001000.00000 58 D12 0.00013 0.00020 0.000001000.00000 59 D13 0.00458 0.00276 0.000001000.00000 60 D14 0.00010 0.00209 0.000001000.00000 61 D15 0.00600 0.00045 0.000001000.00000 62 D16 0.06098 0.05053 0.000001000.00000 63 D17 0.17219 0.14087 0.000001000.00000 64 D18 -0.01236 -0.00779 0.000001000.00000 65 D19 0.05817 0.04368 0.000001000.00000 66 D20 0.16937 0.13402 0.000001000.00000 67 D21 -0.01517 -0.01464 0.000001000.00000 68 D22 -0.00019 0.00198 0.000001000.00000 69 D23 -0.00322 0.00766 0.000001000.00000 70 D24 0.00299 0.00532 0.000001000.00000 71 D25 -0.00285 -0.00263 0.000001000.00000 72 D26 -0.00589 0.00304 0.000001000.00000 73 D27 0.00033 0.00071 0.000001000.00000 74 D28 0.00325 -0.00463 0.000001000.00000 75 D29 0.00022 0.00105 0.000001000.00000 76 D30 0.00643 -0.00129 0.000001000.00000 77 D31 -0.06060 -0.04950 0.000001000.00000 78 D32 -0.05770 -0.04679 0.000001000.00000 79 D33 0.01264 0.00369 0.000001000.00000 80 D34 0.01553 0.00640 0.000001000.00000 81 D35 -0.17233 -0.13768 0.000001000.00000 82 D36 -0.16943 -0.13498 0.000001000.00000 83 D37 -0.05801 -0.06247 0.000001000.00000 84 D38 0.01425 0.02821 0.000001000.00000 85 D39 -0.17044 -0.12642 0.000001000.00000 86 D40 -0.05661 -0.06489 0.000001000.00000 87 D41 0.01565 0.02580 0.000001000.00000 88 D42 -0.16904 -0.12883 0.000001000.00000 RFO step: Lambda0=7.621394230D-06 Lambda=-1.50517789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06238151 RMS(Int)= 0.00214383 Iteration 2 RMS(Cart)= 0.00313630 RMS(Int)= 0.00051705 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00051703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00355 0.00000 0.00199 0.00207 2.60527 R2 4.36133 -0.00038 0.00000 -0.16617 -0.16613 4.19520 R3 2.02645 -0.00007 0.00000 0.00010 0.00010 2.02654 R4 2.02938 -0.00011 0.00000 -0.00017 -0.00017 2.02920 R5 2.59568 -0.00126 0.00000 0.00279 0.00286 2.59854 R6 2.03319 -0.00087 0.00000 0.00134 0.00134 2.03453 R7 4.39763 -0.00128 0.00000 -0.18046 -0.18050 4.21712 R8 2.02755 -0.00004 0.00000 -0.00078 -0.00078 2.02677 R9 2.03056 -0.00007 0.00000 -0.00106 -0.00106 2.02950 R10 2.59659 -0.00134 0.00000 0.00403 0.00395 2.60054 R11 2.03041 -0.00016 0.00000 -0.00072 -0.00072 2.02969 R12 2.02701 -0.00006 0.00000 -0.00020 -0.00020 2.02681 R13 2.60487 -0.00397 0.00000 0.00220 0.00213 2.60701 R14 2.03440 -0.00130 0.00000 0.00105 0.00105 2.03545 R15 2.02931 -0.00018 0.00000 0.00002 0.00002 2.02933 R16 2.02591 -0.00004 0.00000 0.00063 0.00063 2.02654 A1 1.67667 0.00415 0.00000 0.06003 0.05945 1.73612 A2 2.11058 -0.00079 0.00000 -0.00371 -0.00510 2.10548 A3 2.08735 0.00014 0.00000 -0.00179 -0.00095 2.08640 A4 1.68466 0.00297 0.00000 0.02179 0.02174 1.70641 A5 1.66866 -0.00609 0.00000 -0.05592 -0.05568 1.61298 A6 2.02744 0.00020 0.00000 -0.00483 -0.00473 2.02271 A7 2.12430 0.00356 0.00000 -0.00538 -0.00611 2.11820 A8 2.06033 -0.00237 0.00000 -0.00380 -0.00401 2.05631 A9 2.06100 -0.00209 0.00000 -0.00365 -0.00389 2.05712 A10 1.66798 0.00447 0.00000 0.06347 0.06292 1.73089 A11 2.11307 -0.00079 0.00000 -0.00395 -0.00406 2.10901 A12 2.08852 -0.00014 0.00000 -0.00067 0.00057 2.08910 A13 1.73356 0.00084 0.00000 -0.01147 -0.01144 1.72213 A14 1.67554 -0.00684 0.00000 -0.07075 -0.07061 1.60493 A15 2.00588 0.00142 0.00000 0.01059 0.00948 2.01536 A16 1.67770 0.00406 0.00000 0.05773 0.05688 1.73457 A17 1.65255 -0.00584 0.00000 -0.05436 -0.05413 1.59842 A18 1.72571 0.00120 0.00000 -0.00484 -0.00461 1.72110 A19 2.08663 0.00005 0.00000 -0.00101 0.00001 2.08664 A20 2.11578 -0.00088 0.00000 -0.00394 -0.00427 2.11151 A21 2.01306 0.00095 0.00000 0.00414 0.00358 2.01664 A22 2.12141 0.00340 0.00000 -0.00264 -0.00291 2.11849 A23 2.05902 -0.00189 0.00000 -0.00268 -0.00285 2.05617 A24 2.05828 -0.00226 0.00000 -0.00411 -0.00425 2.05402 A25 1.68240 0.00422 0.00000 0.05547 0.05465 1.73705 A26 1.65037 -0.00532 0.00000 -0.04131 -0.04104 1.60933 A27 1.67980 0.00300 0.00000 0.02785 0.02799 1.70779 A28 2.08571 0.00018 0.00000 -0.00263 -0.00208 2.08363 A29 2.11329 -0.00085 0.00000 -0.00384 -0.00555 2.10775 A30 2.03228 -0.00005 0.00000 -0.00874 -0.00864 2.02364 D1 1.38805 -0.00892 0.00000 -0.11242 -0.11251 1.27554 D2 -1.45692 -0.00509 0.00000 -0.06241 -0.06242 -1.51934 D3 -3.12618 -0.00295 0.00000 -0.04942 -0.04960 3.10740 D4 0.31204 0.00088 0.00000 0.00059 0.00048 0.31252 D5 -0.35699 -0.00430 0.00000 -0.08244 -0.08246 -0.43945 D6 3.08123 -0.00047 0.00000 -0.03243 -0.03238 3.04885 D7 0.00187 0.00004 0.00000 -0.00149 -0.00130 0.00057 D8 -2.09953 0.00013 0.00000 -0.00029 0.00068 -2.09885 D9 2.13702 0.00062 0.00000 0.01131 0.01277 2.14979 D10 -2.13033 -0.00057 0.00000 -0.01411 -0.01530 -2.14563 D11 2.05146 -0.00048 0.00000 -0.01291 -0.01332 2.03814 D12 0.00483 0.00001 0.00000 -0.00131 -0.00123 0.00360 D13 2.10725 -0.00019 0.00000 -0.00285 -0.00377 2.10348 D14 0.00585 -0.00010 0.00000 -0.00165 -0.00179 0.00406 D15 -2.04078 0.00039 0.00000 0.00995 0.01030 -2.03048 D16 -1.38538 0.00882 0.00000 0.11065 0.11076 -1.27463 D17 3.07553 0.00513 0.00000 0.08429 0.08441 -3.12324 D18 0.36275 0.00345 0.00000 0.06570 0.06569 0.42844 D19 1.45947 0.00494 0.00000 0.06060 0.06063 1.52010 D20 -0.36280 0.00126 0.00000 0.03424 0.03428 -0.32852 D21 -3.07558 -0.00042 0.00000 0.01564 0.01557 -3.06002 D22 0.00175 -0.00013 0.00000 0.00138 0.00118 0.00293 D23 2.10372 -0.00044 0.00000 0.00009 -0.00095 2.10277 D24 -2.14479 -0.00053 0.00000 -0.00820 -0.00869 -2.15348 D25 2.14475 0.00040 0.00000 0.01112 0.01119 2.15594 D26 -2.03646 0.00008 0.00000 0.00984 0.00906 -2.02740 D27 -0.00179 0.00000 0.00000 0.00155 0.00132 -0.00047 D28 -2.10451 0.00041 0.00000 0.00307 0.00421 -2.10030 D29 -0.00254 0.00010 0.00000 0.00178 0.00208 -0.00045 D30 2.03214 0.00002 0.00000 -0.00651 -0.00566 2.02648 D31 1.37145 -0.00826 0.00000 -0.10415 -0.10437 1.26708 D32 -1.44755 -0.00515 0.00000 -0.07018 -0.07022 -1.51777 D33 -0.35525 -0.00386 0.00000 -0.07466 -0.07470 -0.42995 D34 3.10893 -0.00075 0.00000 -0.04069 -0.04054 3.06839 D35 -3.09185 -0.00441 0.00000 -0.07331 -0.07358 3.11776 D36 0.37234 -0.00130 0.00000 -0.03934 -0.03942 0.33292 D37 -1.37613 0.00829 0.00000 0.10563 0.10584 -1.27030 D38 0.35061 0.00462 0.00000 0.08964 0.08966 0.44027 D39 3.13961 0.00223 0.00000 0.03802 0.03838 -3.10520 D40 1.44300 0.00525 0.00000 0.07193 0.07197 1.51497 D41 -3.11344 0.00158 0.00000 0.05594 0.05580 -3.05764 D42 -0.32444 -0.00081 0.00000 0.00432 0.00451 -0.31993 Item Value Threshold Converged? Maximum Force 0.008917 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.168157 0.001800 NO RMS Displacement 0.062237 0.001200 NO Predicted change in Energy=-8.344414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045620 0.618061 2.520182 2 6 0 0.092967 1.175805 1.694323 3 6 0 -0.661417 0.400006 0.845850 4 6 0 0.898756 -0.085267 -0.674159 5 6 0 1.964420 0.590951 -0.125641 6 6 0 2.598717 0.131927 1.010219 7 1 0 1.649014 1.237311 3.154602 8 1 0 0.166630 2.228649 1.481668 9 1 0 2.085082 1.630428 -0.380797 10 1 0 2.561477 -0.914625 1.248023 11 1 0 3.406871 0.684168 1.448342 12 1 0 0.950874 -0.408716 2.819876 13 1 0 -1.388623 0.844633 0.194864 14 1 0 -0.817056 -0.638402 1.071427 15 1 0 0.789787 -1.138380 -0.493349 16 1 0 0.396560 0.288903 -1.544874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378648 0.000000 3 C 2.401023 1.375087 0.000000 4 C 3.274149 2.801661 2.231605 0.000000 5 C 2.800947 2.675193 2.806292 1.376147 0.000000 6 C 2.220006 2.799369 3.275265 2.402950 1.379570 7 H 1.072401 2.134826 3.371870 4.119649 3.358163 8 H 2.108348 1.076629 2.105673 3.246198 2.915054 9 H 3.243616 2.912272 3.249901 2.106428 1.077115 10 H 2.503065 3.265367 3.503861 2.673436 2.123720 11 H 2.593978 3.359193 4.122465 3.374564 2.137002 12 H 1.073808 2.124519 2.674003 3.509361 3.271494 13 H 3.374015 2.133814 1.072523 2.617635 3.377865 14 H 2.673416 2.123085 1.073965 2.509391 3.268163 15 H 3.497414 3.259896 2.503214 1.074064 2.122629 16 H 4.129686 3.372115 2.616719 1.072543 2.136268 6 7 8 9 10 6 C 0.000000 7 H 2.592719 0.000000 8 H 3.245544 2.445184 0.000000 9 H 2.108139 3.583817 2.739909 0.000000 10 H 1.073875 3.016365 3.958541 3.058970 0.000000 11 H 1.072397 2.511445 3.589665 2.447097 1.819604 12 H 2.506500 1.819024 3.059662 3.960914 2.306666 13 H 4.131783 4.259282 2.447483 3.607698 4.450553 14 H 3.502094 3.733554 3.058745 3.959665 3.394403 15 H 2.673317 4.437311 3.952961 3.058881 2.494259 16 H 3.376779 4.955118 3.602143 2.450688 3.733044 11 12 13 14 15 11 H 0.000000 12 H 3.017851 0.000000 13 H 4.959206 3.732937 0.000000 14 H 4.442164 2.497079 1.815061 0.000000 15 H 3.733761 3.396442 3.025136 2.297923 0.000000 16 H 4.263514 4.454770 2.553899 3.029487 1.815893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104536 1.205929 -0.191036 2 6 0 1.335662 0.004864 0.445121 3 6 0 1.122023 -1.195030 -0.191649 4 6 0 -1.109554 -1.206095 -0.190335 5 6 0 -1.339507 -0.006337 0.443291 6 6 0 -1.115450 1.196845 -0.193390 7 1 0 1.245171 2.134482 0.326706 8 1 0 1.368898 0.004526 1.521236 9 1 0 -1.370995 -0.004583 1.519945 10 1 0 -1.155868 1.241136 -1.265590 11 1 0 -1.266252 2.125882 0.320600 12 1 0 1.150754 1.254919 -1.262729 13 1 0 1.288622 -2.124568 0.316789 14 1 0 1.158277 -1.242148 -1.263968 15 1 0 -1.139620 -1.253069 -1.262950 16 1 0 -1.265242 -2.137631 0.317948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5196905 3.7164012 2.3861912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.5457823702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000834 0.000327 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.598455745 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007306192 0.002094417 -0.008202498 2 6 -0.007301787 -0.005161060 0.008648990 3 6 0.004588412 0.001926460 -0.005759536 4 6 -0.004081391 0.004537780 0.004313198 5 6 0.005609534 -0.008760073 -0.004161349 6 6 -0.007863100 0.005994969 0.004890666 7 1 -0.001000615 0.000181134 0.001131123 8 1 -0.003036764 -0.000093303 0.003098114 9 1 0.003076879 -0.002314616 -0.002954058 10 1 0.001920423 -0.000151955 -0.000957687 11 1 0.000998193 -0.000404967 -0.001027047 12 1 -0.000955627 0.000648577 0.001467709 13 1 0.000018793 0.000587330 -0.000024585 14 1 -0.001014959 0.000546199 0.001163823 15 1 0.001321777 -0.000195134 -0.001478895 16 1 0.000414041 0.000564240 -0.000147968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008760073 RMS 0.003827920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005084060 RMS 0.001814758 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 --- -0.22149 0.00609 0.01553 0.01677 0.02113 Eigenvalues --- 0.02502 0.03996 0.05157 0.05294 0.05971 Eigenvalues --- 0.06213 0.06578 0.06665 0.06780 0.06900 Eigenvalues --- 0.08002 0.08070 0.08112 0.08136 0.08706 Eigenvalues --- 0.09254 0.09508 0.14824 0.15011 0.15090 Eigenvalues --- 0.16279 0.18679 0.31654 0.36028 0.36029 Eigenvalues --- 0.36029 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36366 0.38297 0.39520 0.40134 Eigenvalues --- 0.42459 0.489531000.000001000.000001000.00000 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 R13 R10 R1 1 0.58244 -0.56204 0.18288 -0.18225 0.17863 R5 D17 D35 D36 D20 1 -0.16967 0.14021 -0.13680 -0.13424 0.13325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06537 0.17863 0.00072 -0.22149 2 R2 -0.57619 -0.56204 -0.00004 0.00609 3 R3 0.00418 -0.00091 -0.00301 0.01553 4 R4 0.00347 -0.00078 -0.00976 0.01677 5 R5 -0.06517 -0.16967 -0.00280 0.02113 6 R6 -0.00001 0.01759 0.00488 0.02502 7 R7 0.57671 0.58244 0.00004 0.03996 8 R8 -0.00416 -0.00227 -0.00005 0.05157 9 R9 -0.00345 0.00118 0.00004 0.05294 10 R10 -0.06539 -0.18225 0.00002 0.05971 11 R11 -0.00345 0.00066 -0.00056 0.06213 12 R12 -0.00416 -0.00253 -0.00143 0.06578 13 R13 0.06538 0.18288 -0.00024 0.06665 14 R14 0.00001 0.02170 -0.00088 0.06780 15 R15 0.00347 -0.00161 -0.00002 0.06900 16 R16 0.00418 -0.00160 0.00021 0.08002 17 A1 0.10793 0.10912 -0.00003 0.08070 18 A2 -0.03435 -0.02342 0.00005 0.08112 19 A3 -0.01555 -0.02392 0.00008 0.08136 20 A4 0.04332 -0.00281 0.00019 0.08706 21 A5 0.00973 0.02446 0.00038 0.09254 22 A6 -0.01417 -0.00493 0.00015 0.09508 23 A7 -0.00013 -0.03991 -0.00121 0.14824 24 A8 -0.01136 0.02279 0.00045 0.15011 25 A9 0.01153 0.01348 0.00016 0.15090 26 A10 -0.10811 -0.10173 -0.00470 0.16279 27 A11 0.03543 0.02769 0.00025 0.18679 28 A12 0.01474 0.02303 0.00644 0.31654 29 A13 -0.04277 -0.02699 -0.00012 0.36028 30 A14 -0.00925 -0.00103 0.00002 0.36029 31 A15 0.01420 0.00175 -0.00004 0.36029 32 A16 -0.10843 -0.08842 -0.00011 0.36032 33 A17 -0.00920 -0.00274 0.00017 0.36056 34 A18 -0.04247 -0.03151 0.00008 0.36058 35 A19 0.01432 0.01954 0.00019 0.36058 36 A20 0.03558 0.02705 0.00023 0.36064 37 A21 0.01388 0.00239 0.00003 0.36366 38 A22 0.00009 -0.04133 0.00285 0.38297 39 A23 0.01133 0.02002 -0.00298 0.39520 40 A24 -0.01133 0.01912 0.00263 0.40134 41 A25 0.10788 0.10105 0.00040 0.42459 42 A26 0.00985 0.02899 -0.00777 0.48953 43 A27 0.04330 0.00628 0.000001000.00000 44 A28 -0.01509 -0.02107 0.000001000.00000 45 A29 -0.03473 -0.02742 0.000001000.00000 46 A30 -0.01410 -0.00551 0.000001000.00000 47 D1 0.05848 0.05882 0.000001000.00000 48 D2 0.05612 0.06754 0.000001000.00000 49 D3 0.17043 0.11943 0.000001000.00000 50 D4 0.16807 0.12815 0.000001000.00000 51 D5 -0.01349 -0.02910 0.000001000.00000 52 D6 -0.01584 -0.02038 0.000001000.00000 53 D7 -0.00003 0.00380 0.000001000.00000 54 D8 -0.00211 0.00467 0.000001000.00000 55 D9 0.00565 0.00453 0.000001000.00000 56 D10 -0.00566 -0.00037 0.000001000.00000 57 D11 -0.00774 0.00049 0.000001000.00000 58 D12 0.00002 0.00035 0.000001000.00000 59 D13 0.00205 0.00071 0.000001000.00000 60 D14 -0.00003 0.00157 0.000001000.00000 61 D15 0.00773 0.00144 0.000001000.00000 62 D16 0.05778 0.04900 0.000001000.00000 63 D17 0.16977 0.14021 0.000001000.00000 64 D18 -0.01409 -0.00743 0.000001000.00000 65 D19 0.05577 0.04204 0.000001000.00000 66 D20 0.16776 0.13325 0.000001000.00000 67 D21 -0.01610 -0.01439 0.000001000.00000 68 D22 -0.00009 0.00219 0.000001000.00000 69 D23 -0.00131 0.01022 0.000001000.00000 70 D24 0.00667 0.00884 0.000001000.00000 71 D25 -0.00656 -0.00596 0.000001000.00000 72 D26 -0.00778 0.00207 0.000001000.00000 73 D27 0.00020 0.00069 0.000001000.00000 74 D28 0.00134 -0.00742 0.000001000.00000 75 D29 0.00012 0.00060 0.000001000.00000 76 D30 0.00810 -0.00077 0.000001000.00000 77 D31 -0.05747 -0.04835 0.000001000.00000 78 D32 -0.05554 -0.04580 0.000001000.00000 79 D33 0.01417 0.00260 0.000001000.00000 80 D34 0.01609 0.00515 0.000001000.00000 81 D35 -0.16975 -0.13680 0.000001000.00000 82 D36 -0.16782 -0.13424 0.000001000.00000 83 D37 -0.05827 -0.05886 0.000001000.00000 84 D38 0.01343 0.02979 0.000001000.00000 85 D39 -0.17050 -0.12419 0.000001000.00000 86 D40 -0.05575 -0.06122 0.000001000.00000 87 D41 0.01595 0.02744 0.000001000.00000 88 D42 -0.16798 -0.12655 0.000001000.00000 RFO step: Lambda0=2.365861017D-06 Lambda=-6.13015550D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05389492 RMS(Int)= 0.00226874 Iteration 2 RMS(Cart)= 0.00317442 RMS(Int)= 0.00065350 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00065348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60527 -0.00087 0.00000 0.00345 0.00352 2.60879 R2 4.19520 0.00051 0.00000 -0.15786 -0.15781 4.03740 R3 2.02654 0.00021 0.00000 0.00136 0.00136 2.02790 R4 2.02920 -0.00013 0.00000 -0.00042 -0.00042 2.02878 R5 2.59854 -0.00057 0.00000 0.00824 0.00830 2.60683 R6 2.03453 -0.00091 0.00000 0.00095 0.00095 2.03549 R7 4.21712 0.00166 0.00000 -0.17839 -0.17845 4.03867 R8 2.02677 0.00025 0.00000 0.00069 0.00069 2.02746 R9 2.02950 -0.00014 0.00000 -0.00142 -0.00142 2.02808 R10 2.60054 -0.00140 0.00000 0.00566 0.00557 2.60611 R11 2.02969 -0.00019 0.00000 -0.00122 -0.00122 2.02847 R12 2.02681 0.00012 0.00000 0.00066 0.00066 2.02747 R13 2.60701 -0.00150 0.00000 0.00132 0.00127 2.60828 R14 2.03545 -0.00119 0.00000 0.00086 0.00086 2.03632 R15 2.02933 -0.00013 0.00000 -0.00011 -0.00011 2.02922 R16 2.02654 0.00012 0.00000 0.00134 0.00134 2.02788 A1 1.73612 0.00210 0.00000 0.05837 0.05757 1.79369 A2 2.10548 -0.00066 0.00000 -0.00720 -0.00969 2.09579 A3 2.08640 -0.00023 0.00000 -0.00873 -0.00894 2.07745 A4 1.70641 0.00252 0.00000 0.03875 0.03871 1.74511 A5 1.61298 -0.00224 0.00000 -0.02656 -0.02601 1.58697 A6 2.02271 -0.00008 0.00000 -0.01290 -0.01316 2.00955 A7 2.11820 0.00206 0.00000 -0.01016 -0.01092 2.10727 A8 2.05631 -0.00136 0.00000 -0.00142 -0.00144 2.05487 A9 2.05712 -0.00121 0.00000 -0.00032 -0.00034 2.05678 A10 1.73089 0.00202 0.00000 0.06343 0.06260 1.79350 A11 2.10901 -0.00058 0.00000 -0.00757 -0.00898 2.10003 A12 2.08910 -0.00040 0.00000 -0.00966 -0.00944 2.07965 A13 1.72213 0.00179 0.00000 0.01646 0.01658 1.73871 A14 1.60493 -0.00232 0.00000 -0.03275 -0.03220 1.57273 A15 2.01536 0.00035 0.00000 -0.00277 -0.00297 2.01239 A16 1.73457 0.00210 0.00000 0.05831 0.05732 1.79189 A17 1.59842 -0.00209 0.00000 -0.01956 -0.01903 1.57939 A18 1.72110 0.00180 0.00000 0.02102 0.02145 1.74256 A19 2.08664 -0.00021 0.00000 -0.00856 -0.00868 2.07795 A20 2.11151 -0.00083 0.00000 -0.01075 -0.01239 2.09912 A21 2.01664 0.00029 0.00000 -0.00518 -0.00554 2.01110 A22 2.11849 0.00188 0.00000 -0.00812 -0.00842 2.11008 A23 2.05617 -0.00116 0.00000 -0.00001 -0.00007 2.05610 A24 2.05402 -0.00115 0.00000 -0.00029 -0.00035 2.05367 A25 1.73705 0.00249 0.00000 0.05571 0.05479 1.79184 A26 1.60933 -0.00212 0.00000 -0.01610 -0.01562 1.59372 A27 1.70779 0.00222 0.00000 0.04052 0.04079 1.74858 A28 2.08363 -0.00012 0.00000 -0.00756 -0.00802 2.07561 A29 2.10775 -0.00083 0.00000 -0.01026 -0.01294 2.09480 A30 2.02364 -0.00011 0.00000 -0.01450 -0.01509 2.00855 D1 1.27554 -0.00501 0.00000 -0.11420 -0.11428 1.16126 D2 -1.51934 -0.00310 0.00000 -0.07554 -0.07553 -1.59487 D3 3.10740 -0.00081 0.00000 -0.03138 -0.03183 3.07556 D4 0.31252 0.00110 0.00000 0.00728 0.00692 0.31944 D5 -0.43945 -0.00357 0.00000 -0.11561 -0.11535 -0.55481 D6 3.04885 -0.00165 0.00000 -0.07695 -0.07660 2.97225 D7 0.00057 0.00009 0.00000 -0.00073 -0.00048 0.00009 D8 -2.09885 0.00032 0.00000 0.00256 0.00340 -2.09545 D9 2.14979 0.00054 0.00000 0.01554 0.01719 2.16698 D10 -2.14563 -0.00051 0.00000 -0.02012 -0.02158 -2.16720 D11 2.03814 -0.00028 0.00000 -0.01683 -0.01769 2.02045 D12 0.00360 -0.00005 0.00000 -0.00385 -0.00390 -0.00030 D13 2.10348 -0.00033 0.00000 -0.00688 -0.00750 2.09598 D14 0.00406 -0.00010 0.00000 -0.00359 -0.00362 0.00044 D15 -2.03048 0.00013 0.00000 0.00939 0.01017 -2.02031 D16 -1.27463 0.00508 0.00000 0.11206 0.11223 -1.16240 D17 -3.12324 0.00177 0.00000 0.05236 0.05271 -3.07053 D18 0.42844 0.00346 0.00000 0.10910 0.10891 0.53736 D19 1.52010 0.00314 0.00000 0.07317 0.07322 1.59332 D20 -0.32852 -0.00018 0.00000 0.01347 0.01371 -0.31481 D21 -3.06002 0.00151 0.00000 0.07021 0.06991 -2.99011 D22 0.00293 -0.00017 0.00000 -0.00038 -0.00062 0.00231 D23 2.10277 -0.00054 0.00000 -0.00569 -0.00635 2.09643 D24 -2.15348 -0.00044 0.00000 -0.01231 -0.01346 -2.16694 D25 2.15594 0.00033 0.00000 0.01480 0.01570 2.17164 D26 -2.02740 -0.00005 0.00000 0.00950 0.00997 -2.01743 D27 -0.00047 0.00006 0.00000 0.00288 0.00286 0.00239 D28 -2.10030 0.00045 0.00000 0.00773 0.00826 -2.09203 D29 -0.00045 0.00007 0.00000 0.00243 0.00254 0.00208 D30 2.02648 0.00018 0.00000 -0.00420 -0.00458 2.02190 D31 1.26708 -0.00478 0.00000 -0.10499 -0.10521 1.16187 D32 -1.51777 -0.00319 0.00000 -0.07845 -0.07845 -1.59622 D33 -0.42995 -0.00351 0.00000 -0.11454 -0.11436 -0.54430 D34 3.06839 -0.00193 0.00000 -0.08800 -0.08761 2.98079 D35 3.11776 -0.00146 0.00000 -0.04393 -0.04452 3.07324 D36 0.33292 0.00012 0.00000 -0.01739 -0.01777 0.31514 D37 -1.27030 0.00461 0.00000 0.10704 0.10721 -1.16309 D38 0.44027 0.00356 0.00000 0.11925 0.11903 0.55930 D39 -3.10520 0.00055 0.00000 0.02453 0.02524 -3.07996 D40 1.51497 0.00302 0.00000 0.08060 0.08055 1.59553 D41 -3.05764 0.00197 0.00000 0.09280 0.09237 -2.96527 D42 -0.31993 -0.00104 0.00000 -0.00192 -0.00142 -0.32135 Item Value Threshold Converged? Maximum Force 0.005084 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.186555 0.001800 NO RMS Displacement 0.053647 0.001200 NO Predicted change in Energy=-3.785833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073690 0.618773 2.490235 2 6 0 0.065039 1.168426 1.724521 3 6 0 -0.627942 0.398493 0.813512 4 6 0 0.865536 -0.069399 -0.641860 5 6 0 1.983597 0.565119 -0.142628 6 6 0 2.567439 0.148918 1.036765 7 1 0 1.646450 1.240215 3.151552 8 1 0 0.070050 2.235861 1.580388 9 1 0 2.175465 1.574674 -0.466893 10 1 0 2.528024 -0.892233 1.296651 11 1 0 3.402481 0.687590 1.441856 12 1 0 1.005275 -0.412987 2.778979 13 1 0 -1.365556 0.846276 0.175939 14 1 0 -0.766242 -0.647313 1.010859 15 1 0 0.733538 -1.117935 -0.453766 16 1 0 0.382834 0.300975 -1.525554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380512 0.000000 3 C 2.399057 1.379477 0.000000 4 C 3.213554 2.787968 2.137173 0.000000 5 C 2.786177 2.744283 2.786056 1.379096 0.000000 6 C 2.136498 2.788263 3.212879 2.400399 1.380241 7 H 1.073119 2.131298 3.368648 4.088385 3.379504 8 H 2.109523 1.077134 2.109790 3.299304 3.069499 9 H 3.297312 3.069403 3.298777 2.109385 1.077572 10 H 2.413062 3.239704 3.443765 2.683048 2.119387 11 H 2.554820 3.383728 4.089340 3.369123 2.130451 12 H 1.073583 2.120563 2.681223 3.440889 3.232584 13 H 3.370111 2.132719 1.072885 2.546571 3.375997 14 H 2.678970 2.120673 1.073212 2.393359 3.219028 15 H 3.434968 3.227890 2.399829 1.073420 2.119463 16 H 4.087156 3.378824 2.549982 1.072890 2.131830 6 7 8 9 10 6 C 0.000000 7 H 2.551759 0.000000 8 H 3.299668 2.438217 0.000000 9 H 2.108889 3.672175 3.010200 0.000000 10 H 1.073819 2.960602 3.988372 3.052870 0.000000 11 H 1.073108 2.512389 3.677149 2.436351 1.811518 12 H 2.406534 1.811903 3.054121 3.981938 2.178472 13 H 4.086047 4.252251 2.442209 3.671869 4.408897 14 H 3.427548 3.737167 3.055559 3.971728 3.315698 15 H 2.681379 4.403703 3.978184 3.054418 2.516959 16 H 3.370623 4.935000 3.672669 2.440615 3.740378 11 12 13 14 15 11 H 0.000000 12 H 2.957324 0.000000 13 H 4.935777 3.739305 0.000000 14 H 4.398406 2.513848 1.813030 0.000000 15 H 3.738523 3.319855 2.942932 2.148477 0.000000 16 H 4.251266 4.407514 2.499859 2.941601 1.812465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069572 1.198813 -0.183290 2 6 0 1.373438 -0.001871 0.426492 3 6 0 1.067480 -1.200243 -0.184451 4 6 0 -1.069692 -1.199203 -0.182013 5 6 0 -1.370843 0.000976 0.426909 6 6 0 -1.066925 1.201195 -0.183151 7 1 0 1.256750 2.123918 0.327327 8 1 0 1.506699 -0.001676 1.495351 9 1 0 -1.503497 0.002729 1.496283 10 1 0 -1.091539 1.259818 -1.255086 11 1 0 -1.255638 2.125983 0.327452 12 1 0 1.086932 1.257861 -1.255107 13 1 0 1.246918 -2.128320 0.323051 14 1 0 1.068305 -1.255918 -1.256218 15 1 0 -1.080170 -1.257115 -1.253818 16 1 0 -1.252936 -2.125281 0.327785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5544343 3.8039250 2.4147010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.6757749121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000014 -0.000773 0.002800 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602063528 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003378326 0.001397999 -0.001455998 2 6 -0.002500425 -0.002680089 0.001694534 3 6 0.001275871 0.002061910 -0.002312238 4 6 -0.001040599 0.002406828 0.000062259 5 6 0.001247684 -0.002695997 -0.001923852 6 6 -0.000527618 0.002240406 0.002134286 7 1 -0.000573104 0.000139109 0.000941832 8 1 -0.001560294 -0.000779290 0.001440995 9 1 0.000879342 -0.001757919 -0.000948464 10 1 0.001514306 -0.000389671 -0.000987041 11 1 0.000787161 -0.000182320 -0.000327719 12 1 -0.001459738 0.000461199 0.001828793 13 1 -0.001208232 0.000222152 0.000882111 14 1 -0.002635294 0.000577414 0.002150810 15 1 0.001716719 -0.000741176 -0.002149582 16 1 0.000705896 -0.000280556 -0.001030727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378326 RMS 0.001562652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004859390 RMS 0.001118220 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 --- -0.22121 0.00604 0.01448 0.01637 0.02124 Eigenvalues --- 0.02562 0.04133 0.05007 0.05249 0.06174 Eigenvalues --- 0.06270 0.06446 0.06564 0.06623 0.07009 Eigenvalues --- 0.07938 0.08188 0.08282 0.08303 0.08686 Eigenvalues --- 0.09722 0.09909 0.14864 0.14888 0.15642 Eigenvalues --- 0.16448 0.19102 0.31386 0.36029 0.36029 Eigenvalues --- 0.36029 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36366 0.38275 0.39491 0.40109 Eigenvalues --- 0.42456 0.488481000.000001000.000001000.00000 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 R13 R10 R1 1 0.58121 -0.57029 0.18214 -0.18125 0.17797 R5 D17 D35 D36 D20 1 -0.16871 0.13868 -0.13486 -0.13241 0.13156 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06492 0.17797 0.00141 -0.22121 2 R2 -0.57777 -0.57029 -0.00002 0.00604 3 R3 0.00418 -0.00090 -0.00056 0.01448 4 R4 0.00347 -0.00079 -0.00290 0.01637 5 R5 -0.06476 -0.16871 0.00061 0.02124 6 R6 -0.00001 0.01765 0.00092 0.02562 7 R7 0.57871 0.58121 0.00000 0.04133 8 R8 -0.00416 -0.00227 -0.00025 0.05007 9 R9 -0.00345 0.00114 0.00003 0.05249 10 R10 -0.06479 -0.18125 0.00071 0.06174 11 R11 -0.00345 0.00063 0.00003 0.06270 12 R12 -0.00416 -0.00253 0.00031 0.06446 13 R13 0.06487 0.18214 -0.00045 0.06564 14 R14 0.00001 0.02178 0.00040 0.06623 15 R15 0.00347 -0.00162 0.00388 0.07009 16 R16 0.00419 -0.00158 -0.00005 0.07938 17 A1 0.10774 0.11010 0.00052 0.08188 18 A2 -0.04289 -0.02988 0.00113 0.08282 19 A3 -0.01835 -0.02640 0.00198 0.08303 20 A4 0.04469 -0.00038 0.00023 0.08686 21 A5 0.00998 0.02341 0.00092 0.09722 22 A6 -0.01654 -0.00776 0.00188 0.09909 23 A7 -0.00007 -0.03826 -0.00003 0.14864 24 A8 -0.01025 0.02219 0.00014 0.14888 25 A9 0.01042 0.01178 0.00000 0.15642 26 A10 -0.10835 -0.09629 -0.00079 0.16448 27 A11 0.04194 0.03135 -0.00004 0.19102 28 A12 0.01662 0.02438 0.00581 0.31386 29 A13 -0.04415 -0.03006 0.00038 0.36029 30 A14 -0.00917 -0.00283 -0.00008 0.36029 31 A15 0.01539 0.00360 0.00013 0.36029 32 A16 -0.10846 -0.08296 0.00007 0.36032 33 A17 -0.00926 -0.00402 0.00025 0.36056 34 A18 -0.04420 -0.03442 0.00008 0.36058 35 A19 0.01735 0.02169 0.00015 0.36058 36 A20 0.04232 0.03048 0.00061 0.36064 37 A21 0.01590 0.00454 0.00000 0.36366 38 A22 0.00019 -0.03957 0.00384 0.38275 39 A23 0.01035 0.01858 -0.00110 0.39491 40 A24 -0.01039 0.01861 0.00340 0.40109 41 A25 0.10767 0.10191 0.00137 0.42456 42 A26 0.01015 0.02803 -0.00276 0.48848 43 A27 0.04490 0.00870 0.000001000.00000 44 A28 -0.01888 -0.02436 0.000001000.00000 45 A29 -0.04335 -0.03406 0.000001000.00000 46 A30 -0.01708 -0.00901 0.000001000.00000 47 D1 0.05695 0.05362 0.000001000.00000 48 D2 0.05447 0.06293 0.000001000.00000 49 D3 0.16815 0.11642 0.000001000.00000 50 D4 0.16566 0.12573 0.000001000.00000 51 D5 -0.01318 -0.03134 0.000001000.00000 52 D6 -0.01567 -0.02203 0.000001000.00000 53 D7 0.00008 0.00399 0.000001000.00000 54 D8 0.00002 0.00564 0.000001000.00000 55 D9 0.01030 0.00798 0.000001000.00000 56 D10 -0.01032 -0.00370 0.000001000.00000 57 D11 -0.01038 -0.00205 0.000001000.00000 58 D12 -0.00010 0.00029 0.000001000.00000 59 D13 -0.00007 -0.00050 0.000001000.00000 60 D14 -0.00012 0.00115 0.000001000.00000 61 D15 0.01016 0.00349 0.000001000.00000 62 D16 0.05567 0.04800 0.000001000.00000 63 D17 0.16756 0.13868 0.000001000.00000 64 D18 -0.01432 -0.00502 0.000001000.00000 65 D19 0.05374 0.04088 0.000001000.00000 66 D20 0.16563 0.13156 0.000001000.00000 67 D21 -0.01625 -0.01214 0.000001000.00000 68 D22 0.00003 0.00233 0.000001000.00000 69 D23 0.00039 0.01212 0.000001000.00000 70 D24 0.01066 0.01275 0.000001000.00000 71 D25 -0.01057 -0.00995 0.000001000.00000 72 D26 -0.01021 -0.00016 0.000001000.00000 73 D27 0.00006 0.00047 0.000001000.00000 74 D28 -0.00034 -0.00933 0.000001000.00000 75 D29 0.00002 0.00046 0.000001000.00000 76 D30 0.01030 0.00109 0.000001000.00000 77 D31 -0.05559 -0.04775 0.000001000.00000 78 D32 -0.05380 -0.04531 0.000001000.00000 79 D33 0.01426 -0.00050 0.000001000.00000 80 D34 0.01605 0.00195 0.000001000.00000 81 D35 -0.16738 -0.13486 0.000001000.00000 82 D36 -0.16559 -0.13241 0.000001000.00000 83 D37 -0.05703 -0.05454 0.000001000.00000 84 D38 0.01299 0.03152 0.000001000.00000 85 D39 -0.16811 -0.12095 0.000001000.00000 86 D40 -0.05442 -0.05697 0.000001000.00000 87 D41 0.01560 0.02910 0.000001000.00000 88 D42 -0.16550 -0.12337 0.000001000.00000 RFO step: Lambda0=9.027053318D-06 Lambda=-1.09132839D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01521563 RMS(Int)= 0.00027630 Iteration 2 RMS(Cart)= 0.00024708 RMS(Int)= 0.00018864 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60879 0.00140 0.00000 0.00378 0.00379 2.61258 R2 4.03740 0.00266 0.00000 -0.02245 -0.02243 4.01496 R3 2.02790 0.00036 0.00000 0.00139 0.00139 2.02930 R4 2.02878 0.00014 0.00000 0.00064 0.00064 2.02942 R5 2.60683 0.00019 0.00000 0.00670 0.00669 2.61353 R6 2.03549 -0.00097 0.00000 -0.00044 -0.00044 2.03504 R7 4.03867 0.00486 0.00000 -0.03002 -0.03003 4.00864 R8 2.02746 0.00040 0.00000 0.00141 0.00141 2.02887 R9 2.02808 0.00017 0.00000 0.00051 0.00051 2.02859 R10 2.60611 0.00054 0.00000 0.00860 0.00859 2.61471 R11 2.02847 0.00014 0.00000 0.00043 0.00043 2.02890 R12 2.02747 0.00043 0.00000 0.00164 0.00164 2.02911 R13 2.60828 0.00163 0.00000 0.00487 0.00487 2.61315 R14 2.03632 -0.00120 0.00000 -0.00057 -0.00057 2.03575 R15 2.02922 0.00008 0.00000 0.00048 0.00048 2.02970 R16 2.02788 0.00040 0.00000 0.00163 0.00163 2.02951 A1 1.79369 0.00002 0.00000 0.01011 0.01004 1.80373 A2 2.09579 -0.00021 0.00000 -0.00447 -0.00475 2.09104 A3 2.07745 -0.00047 0.00000 -0.00652 -0.00684 2.07062 A4 1.74511 0.00106 0.00000 0.01408 0.01415 1.75926 A5 1.58697 0.00087 0.00000 0.01883 0.01887 1.60584 A6 2.00955 -0.00023 0.00000 -0.00933 -0.00972 1.99982 A7 2.10727 0.00270 0.00000 0.00339 0.00332 2.11059 A8 2.05487 -0.00125 0.00000 -0.00059 -0.00057 2.05430 A9 2.05678 -0.00143 0.00000 -0.00179 -0.00176 2.05501 A10 1.79350 -0.00031 0.00000 0.01151 0.01143 1.80493 A11 2.10003 -0.00031 0.00000 -0.00721 -0.00770 2.09234 A12 2.07965 -0.00064 0.00000 -0.00942 -0.01003 2.06962 A13 1.73871 0.00157 0.00000 0.01845 0.01858 1.75729 A14 1.57273 0.00147 0.00000 0.02936 0.02945 1.60218 A15 2.01239 -0.00025 0.00000 -0.00992 -0.01071 2.00168 A16 1.79189 -0.00020 0.00000 0.01111 0.01101 1.80290 A17 1.57939 0.00103 0.00000 0.02670 0.02677 1.60616 A18 1.74256 0.00144 0.00000 0.01674 0.01687 1.75943 A19 2.07795 -0.00040 0.00000 -0.00762 -0.00814 2.06981 A20 2.09912 -0.00039 0.00000 -0.00770 -0.00810 2.09102 A21 2.01110 -0.00023 0.00000 -0.00956 -0.01022 2.00088 A22 2.11008 0.00240 0.00000 0.00376 0.00369 2.11376 A23 2.05610 -0.00134 0.00000 -0.00207 -0.00204 2.05406 A24 2.05367 -0.00109 0.00000 -0.00100 -0.00097 2.05270 A25 1.79184 0.00014 0.00000 0.01009 0.01000 1.80184 A26 1.59372 0.00044 0.00000 0.01581 0.01584 1.60956 A27 1.74858 0.00093 0.00000 0.01204 0.01211 1.76069 A28 2.07561 -0.00023 0.00000 -0.00459 -0.00485 2.07076 A29 2.09480 -0.00027 0.00000 -0.00467 -0.00488 2.08992 A30 2.00855 -0.00021 0.00000 -0.00899 -0.00928 1.99927 D1 1.16126 -0.00094 0.00000 -0.02260 -0.02266 1.13860 D2 -1.59487 -0.00067 0.00000 -0.02506 -0.02509 -1.61996 D3 3.07556 0.00030 0.00000 -0.00011 -0.00024 3.07533 D4 0.31944 0.00056 0.00000 -0.00258 -0.00267 0.31677 D5 -0.55481 -0.00183 0.00000 -0.04889 -0.04880 -0.60361 D6 2.97225 -0.00157 0.00000 -0.05136 -0.05124 2.92101 D7 0.00009 0.00010 0.00000 -0.00116 -0.00116 -0.00108 D8 -2.09545 0.00020 0.00000 -0.00229 -0.00230 -2.09775 D9 2.16698 0.00022 0.00000 0.00222 0.00221 2.16920 D10 -2.16720 -0.00010 0.00000 -0.00554 -0.00552 -2.17272 D11 2.02045 0.00000 0.00000 -0.00667 -0.00666 2.01378 D12 -0.00030 0.00002 0.00000 -0.00216 -0.00215 -0.00245 D13 2.09598 -0.00015 0.00000 -0.00129 -0.00129 2.09469 D14 0.00044 -0.00005 0.00000 -0.00242 -0.00243 -0.00198 D15 -2.02031 -0.00003 0.00000 0.00209 0.00209 -2.01822 D16 -1.16240 0.00113 0.00000 0.02264 0.02271 -1.13969 D17 -3.07053 -0.00046 0.00000 -0.00510 -0.00489 -3.07542 D18 0.53736 0.00250 0.00000 0.06139 0.06121 0.59856 D19 1.59332 0.00091 0.00000 0.02537 0.02540 1.61872 D20 -0.31481 -0.00068 0.00000 -0.00237 -0.00220 -0.31701 D21 -2.99011 0.00227 0.00000 0.06411 0.06390 -2.92621 D22 0.00231 -0.00011 0.00000 -0.00018 -0.00017 0.00213 D23 2.09643 -0.00027 0.00000 0.00055 0.00058 2.09701 D24 -2.16694 -0.00017 0.00000 -0.00238 -0.00229 -2.16923 D25 2.17164 0.00005 0.00000 0.00331 0.00322 2.17486 D26 -2.01743 -0.00011 0.00000 0.00405 0.00398 -2.01345 D27 0.00239 -0.00001 0.00000 0.00112 0.00110 0.00349 D28 -2.09203 0.00021 0.00000 0.00032 0.00030 -2.09173 D29 0.00208 0.00004 0.00000 0.00105 0.00106 0.00314 D30 2.02190 0.00015 0.00000 -0.00188 -0.00182 2.02009 D31 1.16187 -0.00126 0.00000 -0.02352 -0.02358 1.13830 D32 -1.59622 -0.00091 0.00000 -0.02525 -0.02528 -1.62150 D33 -0.54430 -0.00224 0.00000 -0.05938 -0.05923 -0.60353 D34 2.98079 -0.00188 0.00000 -0.06112 -0.06094 2.91985 D35 3.07324 0.00021 0.00000 0.00159 0.00140 3.07464 D36 0.31514 0.00056 0.00000 -0.00015 -0.00030 0.31484 D37 -1.16309 0.00110 0.00000 0.02482 0.02487 -1.13822 D38 0.55930 0.00163 0.00000 0.04810 0.04804 0.60734 D39 -3.07996 -0.00002 0.00000 0.00498 0.00509 -3.07487 D40 1.59553 0.00070 0.00000 0.02633 0.02634 1.62187 D41 -2.96527 0.00122 0.00000 0.04961 0.04951 -2.91576 D42 -0.32135 -0.00043 0.00000 0.00649 0.00656 -0.31479 Item Value Threshold Converged? Maximum Force 0.004859 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.050201 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-5.557589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080764 0.619204 2.487628 2 6 0 0.059754 1.163724 1.731065 3 6 0 -0.624569 0.398115 0.804627 4 6 0 0.857214 -0.066848 -0.640349 5 6 0 1.989522 0.556939 -0.147157 6 6 0 2.566912 0.152948 1.042633 7 1 0 1.640651 1.244461 3.157516 8 1 0 0.044269 2.233334 1.606954 9 1 0 2.200377 1.556014 -0.490525 10 1 0 2.546243 -0.890404 1.296834 11 1 0 3.408517 0.691551 1.436355 12 1 0 1.003142 -0.407075 2.794274 13 1 0 -1.372880 0.852638 0.183235 14 1 0 -0.790020 -0.640715 1.018691 15 1 0 0.739441 -1.121517 -0.477483 16 1 0 0.390341 0.303082 -1.533737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382516 0.000000 3 C 2.406145 1.383020 0.000000 4 C 3.210122 2.788163 2.121280 0.000000 5 C 2.787797 2.760418 2.786502 1.383644 0.000000 6 C 2.124627 2.789524 3.209720 2.409108 1.382819 7 H 1.073857 2.130848 3.373960 4.093541 3.393414 8 H 2.110764 1.076898 2.111659 3.316940 3.109858 9 H 3.316707 3.109922 3.316394 2.111922 1.077271 10 H 2.417547 3.254324 3.457831 2.698840 2.118927 11 H 2.555161 3.394704 4.092795 3.375946 2.130534 12 H 1.073921 2.118444 2.693783 3.454516 3.248736 13 H 3.374180 2.131899 1.073634 2.548934 3.391511 14 H 2.691655 2.117922 1.073483 2.407305 3.243368 15 H 3.455213 3.249921 2.411142 1.073649 2.118734 16 H 4.092432 3.392481 2.550886 1.073761 2.131767 6 7 8 9 10 6 C 0.000000 7 H 2.553838 0.000000 8 H 3.318161 2.435271 0.000000 9 H 2.110336 3.703857 3.083339 0.000000 10 H 1.074071 2.973194 4.014198 3.049465 0.000000 11 H 1.073969 2.528529 3.704641 2.433057 1.807087 12 H 2.413969 1.807190 3.049743 4.009613 2.203881 13 H 4.092687 4.252204 2.437542 3.703627 4.431458 14 H 3.449560 3.746548 3.049959 4.005724 3.357136 15 H 2.697159 4.429813 4.010382 3.050193 2.542863 16 H 3.376046 4.945435 3.702645 2.436054 3.752927 11 12 13 14 15 11 H 0.000000 12 H 2.972668 0.000000 13 H 4.945505 3.748317 0.000000 14 H 4.424601 2.534307 1.807710 0.000000 15 H 3.751528 3.359220 2.965760 2.192934 0.000000 16 H 4.252263 4.428490 2.521696 2.966294 1.807491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063070 1.202431 -0.180959 2 6 0 1.380879 -0.000859 0.421073 3 6 0 1.059946 -1.203712 -0.181330 4 6 0 -1.061333 -1.204183 -0.180145 5 6 0 -1.379539 0.000936 0.420608 6 6 0 -1.061555 1.204925 -0.180628 7 1 0 1.265417 2.124916 0.330163 8 1 0 1.542196 -0.000737 1.485820 9 1 0 -1.541141 0.002051 1.485688 10 1 0 -1.103266 1.272431 -1.251764 11 1 0 -1.263110 2.126471 0.332733 12 1 0 1.100610 1.267720 -1.252236 13 1 0 1.259502 -2.127284 0.328457 14 1 0 1.093050 -1.266576 -1.252459 15 1 0 -1.099880 -1.270430 -1.251054 16 1 0 -1.262190 -2.125792 0.332939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5406943 3.8023461 2.4046425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.3679544164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000167 -0.000182 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602659802 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860334 0.001651019 0.000474300 2 6 -0.000828245 -0.001865151 0.000995694 3 6 0.000101302 0.001804513 0.000363019 4 6 0.001772168 0.001707532 -0.000229571 5 6 0.000412180 -0.002093123 -0.000483470 6 6 0.000797152 0.000994202 -0.001874900 7 1 -0.000178378 0.000299997 0.000050250 8 1 -0.000293946 -0.000594293 0.000275960 9 1 -0.000147760 -0.000842921 0.000074792 10 1 -0.000352059 -0.000224572 0.000407827 11 1 0.000050451 0.000192240 -0.000250534 12 1 0.000129516 -0.000414391 0.000001983 13 1 -0.000327933 0.000363593 0.000275358 14 1 -0.000465777 -0.000568958 0.000210447 15 1 -0.000157670 -0.000575840 0.000003205 16 1 0.000349332 0.000166154 -0.000294361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093123 RMS 0.000813700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006545 RMS 0.000554391 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 --- -0.22122 0.00604 0.01431 0.01668 0.02105 Eigenvalues --- 0.02534 0.04189 0.04902 0.05333 0.06072 Eigenvalues --- 0.06255 0.06500 0.06638 0.06700 0.07126 Eigenvalues --- 0.07915 0.08172 0.08264 0.08277 0.08656 Eigenvalues --- 0.09874 0.10038 0.14884 0.14910 0.15780 Eigenvalues --- 0.16505 0.19197 0.31107 0.36026 0.36029 Eigenvalues --- 0.36029 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36065 0.36366 0.38222 0.39468 0.40061 Eigenvalues --- 0.42471 0.487341000.000001000.000001000.00000 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 R13 R10 R1 1 0.58217 -0.57168 0.18216 -0.18081 0.17787 R5 D17 D35 D36 D20 1 -0.16841 0.13726 -0.13325 -0.13112 0.13033 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.17787 -0.00014 -0.22122 2 R2 -0.57923 -0.57168 -0.00001 0.00604 3 R3 0.00417 -0.00095 0.00009 0.01431 4 R4 0.00346 -0.00093 0.00056 0.01668 5 R5 -0.06463 -0.16841 0.00019 0.02105 6 R6 -0.00001 0.01778 0.00032 0.02534 7 R7 0.57871 0.58217 0.00004 0.04189 8 R8 -0.00418 -0.00236 -0.00029 0.04902 9 R9 -0.00347 0.00091 0.00001 0.05333 10 R10 -0.06470 -0.18081 0.00038 0.06072 11 R11 -0.00347 0.00043 0.00003 0.06255 12 R12 -0.00418 -0.00259 -0.00005 0.06500 13 R13 0.06461 0.18216 -0.00016 0.06638 14 R14 0.00001 0.02196 0.00019 0.06700 15 R15 0.00346 -0.00174 0.00008 0.07126 16 R16 0.00417 -0.00161 -0.00008 0.07915 17 A1 0.10818 0.10983 0.00009 0.08172 18 A2 -0.04582 -0.03201 -0.00007 0.08264 19 A3 -0.02123 -0.02883 -0.00014 0.08277 20 A4 0.04548 -0.00011 -0.00003 0.08656 21 A5 0.00959 0.02322 -0.00010 0.09874 22 A6 -0.01872 -0.00932 -0.00013 0.10038 23 A7 -0.00013 -0.03805 0.00003 0.14884 24 A8 -0.01005 0.02230 0.00008 0.14910 25 A9 0.01009 0.01156 -0.00024 0.15780 26 A10 -0.10774 -0.09578 -0.00107 0.16505 27 A11 0.04569 0.03442 -0.00005 0.19197 28 A12 0.02085 0.02776 0.00228 0.31107 29 A13 -0.04548 -0.03174 0.00106 0.36026 30 A14 -0.01004 -0.00361 -0.00007 0.36029 31 A15 0.01849 0.00642 0.00005 0.36029 32 A16 -0.10786 -0.08239 0.00017 0.36032 33 A17 -0.00992 -0.00430 0.00000 0.36056 34 A18 -0.04558 -0.03605 0.00003 0.36058 35 A19 0.02120 0.02433 0.00002 0.36058 36 A20 0.04579 0.03314 -0.00009 0.36065 37 A21 0.01873 0.00701 0.00004 0.36366 38 A22 0.00005 -0.03939 0.00083 0.38222 39 A23 0.01004 0.01837 -0.00122 0.39468 40 A24 -0.01012 0.01874 0.00119 0.40061 41 A25 0.10811 0.10145 0.00030 0.42471 42 A26 0.00957 0.02772 -0.00386 0.48734 43 A27 0.04569 0.00905 0.000001000.00000 44 A28 -0.02142 -0.02646 0.000001000.00000 45 A29 -0.04595 -0.03586 0.000001000.00000 46 A30 -0.01896 -0.01056 0.000001000.00000 47 D1 0.05508 0.05332 0.000001000.00000 48 D2 0.05321 0.06251 0.000001000.00000 49 D3 0.16624 0.11538 0.000001000.00000 50 D4 0.16437 0.12458 0.000001000.00000 51 D5 -0.01358 -0.02997 0.000001000.00000 52 D6 -0.01545 -0.02077 0.000001000.00000 53 D7 0.00007 0.00397 0.000001000.00000 54 D8 -0.00002 0.00501 0.000001000.00000 55 D9 0.01108 0.00821 0.000001000.00000 56 D10 -0.01113 -0.00400 0.000001000.00000 57 D11 -0.01122 -0.00296 0.000001000.00000 58 D12 -0.00011 0.00024 0.000001000.00000 59 D13 -0.00001 0.00028 0.000001000.00000 60 D14 -0.00009 0.00132 0.000001000.00000 61 D15 0.01101 0.00452 0.000001000.00000 62 D16 0.05585 0.04636 0.000001000.00000 63 D17 0.16697 0.13726 0.000001000.00000 64 D18 -0.01297 -0.00543 0.000001000.00000 65 D19 0.05345 0.03943 0.000001000.00000 66 D20 0.16458 0.13033 0.000001000.00000 67 D21 -0.01537 -0.01236 0.000001000.00000 68 D22 0.00008 0.00239 0.000001000.00000 69 D23 0.00013 0.01188 0.000001000.00000 70 D24 0.01114 0.01338 0.000001000.00000 71 D25 -0.01101 -0.01065 0.000001000.00000 72 D26 -0.01096 -0.00117 0.000001000.00000 73 D27 0.00004 0.00034 0.000001000.00000 74 D28 0.00001 -0.00885 0.000001000.00000 75 D29 0.00006 0.00064 0.000001000.00000 76 D30 0.01106 0.00214 0.000001000.00000 77 D31 -0.05573 -0.04601 0.000001000.00000 78 D32 -0.05350 -0.04388 0.000001000.00000 79 D33 0.01302 -0.00010 0.000001000.00000 80 D34 0.01526 0.00204 0.000001000.00000 81 D35 -0.16679 -0.13325 0.000001000.00000 82 D36 -0.16455 -0.13112 0.000001000.00000 83 D37 -0.05514 -0.05429 0.000001000.00000 84 D38 0.01351 0.03025 0.000001000.00000 85 D39 -0.16626 -0.11989 0.000001000.00000 86 D40 -0.05314 -0.05649 0.000001000.00000 87 D41 0.01551 0.02805 0.000001000.00000 88 D42 -0.16425 -0.12209 0.000001000.00000 RFO step: Lambda0=8.431550887D-08 Lambda=-9.80962390D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502428 RMS(Int)= 0.00002150 Iteration 2 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61258 -0.00069 0.00000 -0.00032 -0.00032 2.61226 R2 4.01496 0.00185 0.00000 -0.00449 -0.00449 4.01047 R3 2.02930 0.00011 0.00000 0.00046 0.00046 2.02976 R4 2.02942 0.00039 0.00000 0.00133 0.00133 2.03074 R5 2.61353 -0.00080 0.00000 -0.00036 -0.00036 2.61317 R6 2.03504 -0.00062 0.00000 -0.00074 -0.00074 2.03430 R7 4.00864 0.00201 0.00000 -0.00334 -0.00334 4.00530 R8 2.02887 0.00022 0.00000 0.00074 0.00074 2.02962 R9 2.02859 0.00066 0.00000 0.00212 0.00212 2.03071 R10 2.61471 -0.00139 0.00000 -0.00192 -0.00191 2.61279 R11 2.02890 0.00058 0.00000 0.00189 0.00189 2.03079 R12 2.02911 0.00015 0.00000 0.00058 0.00058 2.02969 R13 2.61315 -0.00100 0.00000 -0.00117 -0.00117 2.61198 R14 2.03575 -0.00083 0.00000 -0.00113 -0.00113 2.03462 R15 2.02970 0.00032 0.00000 0.00113 0.00113 2.03083 R16 2.02951 0.00004 0.00000 0.00029 0.00029 2.02980 A1 1.80373 -0.00001 0.00000 0.00432 0.00430 1.80802 A2 2.09104 -0.00023 0.00000 -0.00273 -0.00274 2.08830 A3 2.07062 0.00013 0.00000 0.00045 0.00045 2.07107 A4 1.75926 0.00057 0.00000 0.00349 0.00351 1.76276 A5 1.60584 -0.00054 0.00000 -0.00275 -0.00274 1.60310 A6 1.99982 0.00010 0.00000 -0.00040 -0.00040 1.99942 A7 2.11059 0.00126 0.00000 0.00229 0.00227 2.11287 A8 2.05430 -0.00062 0.00000 -0.00158 -0.00157 2.05273 A9 2.05501 -0.00071 0.00000 -0.00253 -0.00253 2.05248 A10 1.80493 -0.00006 0.00000 0.00397 0.00394 1.80887 A11 2.09234 -0.00032 0.00000 -0.00447 -0.00449 2.08785 A12 2.06962 0.00009 0.00000 0.00084 0.00082 2.07044 A13 1.75729 0.00075 0.00000 0.00432 0.00434 1.76163 A14 1.60218 -0.00023 0.00000 0.00224 0.00224 1.60442 A15 2.00168 0.00001 0.00000 -0.00167 -0.00169 1.99999 A16 1.80290 0.00030 0.00000 0.00499 0.00497 1.80787 A17 1.60616 -0.00057 0.00000 0.00004 0.00004 1.60621 A18 1.75943 0.00059 0.00000 0.00327 0.00329 1.76272 A19 2.06981 0.00019 0.00000 0.00110 0.00109 2.07090 A20 2.09102 -0.00043 0.00000 -0.00438 -0.00440 2.08662 A21 2.00088 0.00008 0.00000 -0.00096 -0.00097 1.99990 A22 2.11376 0.00111 0.00000 0.00120 0.00118 2.11494 A23 2.05406 -0.00070 0.00000 -0.00259 -0.00260 2.05146 A24 2.05270 -0.00050 0.00000 -0.00116 -0.00117 2.05153 A25 1.80184 0.00027 0.00000 0.00502 0.00500 1.80685 A26 1.60956 -0.00081 0.00000 -0.00475 -0.00474 1.60482 A27 1.76069 0.00043 0.00000 0.00285 0.00286 1.76355 A28 2.07076 0.00021 0.00000 0.00094 0.00095 2.07171 A29 2.08992 -0.00032 0.00000 -0.00277 -0.00278 2.08714 A30 1.99927 0.00015 0.00000 0.00010 0.00011 1.99937 D1 1.13860 -0.00088 0.00000 -0.01060 -0.01060 1.12800 D2 -1.61996 -0.00051 0.00000 -0.00475 -0.00475 -1.62471 D3 3.07533 -0.00029 0.00000 -0.00450 -0.00451 3.07081 D4 0.31677 0.00008 0.00000 0.00134 0.00134 0.31810 D5 -0.60361 -0.00028 0.00000 -0.01005 -0.01005 -0.61366 D6 2.92101 0.00010 0.00000 -0.00421 -0.00420 2.91681 D7 -0.00108 0.00005 0.00000 0.00050 0.00050 -0.00058 D8 -2.09775 0.00002 0.00000 0.00000 0.00001 -2.09774 D9 2.16920 -0.00001 0.00000 0.00061 0.00062 2.16981 D10 -2.17272 0.00008 0.00000 0.00034 0.00033 -2.17239 D11 2.01378 0.00004 0.00000 -0.00015 -0.00016 2.01363 D12 -0.00245 0.00001 0.00000 0.00046 0.00046 -0.00200 D13 2.09469 0.00003 0.00000 0.00093 0.00092 2.09561 D14 -0.00198 -0.00001 0.00000 0.00043 0.00043 -0.00155 D15 -2.01822 -0.00004 0.00000 0.00104 0.00104 -2.01718 D16 -1.13969 0.00088 0.00000 0.01087 0.01088 -1.12881 D17 -3.07542 0.00014 0.00000 0.00481 0.00483 -3.07059 D18 0.59856 0.00060 0.00000 0.01616 0.01616 0.61473 D19 1.61872 0.00052 0.00000 0.00523 0.00523 1.62395 D20 -0.31701 -0.00021 0.00000 -0.00083 -0.00082 -0.31783 D21 -2.92621 0.00024 0.00000 0.01052 0.01051 -2.91570 D22 0.00213 -0.00006 0.00000 -0.00084 -0.00084 0.00129 D23 2.09701 0.00002 0.00000 0.00121 0.00120 2.09821 D24 -2.16923 0.00004 0.00000 0.00065 0.00065 -2.16859 D25 2.17486 -0.00013 0.00000 -0.00240 -0.00239 2.17247 D26 -2.01345 -0.00004 0.00000 -0.00035 -0.00034 -2.01380 D27 0.00349 -0.00002 0.00000 -0.00090 -0.00090 0.00259 D28 -2.09173 -0.00008 0.00000 -0.00306 -0.00306 -2.09479 D29 0.00314 0.00000 0.00000 -0.00102 -0.00101 0.00213 D30 2.02009 0.00003 0.00000 -0.00157 -0.00157 2.01851 D31 1.13830 -0.00091 0.00000 -0.00992 -0.00992 1.12838 D32 -1.62150 -0.00052 0.00000 -0.00218 -0.00218 -1.62368 D33 -0.60353 -0.00048 0.00000 -0.01330 -0.01330 -0.61683 D34 2.91985 -0.00009 0.00000 -0.00556 -0.00556 2.91429 D35 3.07464 -0.00017 0.00000 -0.00440 -0.00442 3.07022 D36 0.31484 0.00022 0.00000 0.00334 0.00332 0.31816 D37 -1.13822 0.00090 0.00000 0.00999 0.00999 -1.12823 D38 0.60734 0.00018 0.00000 0.00766 0.00766 0.61499 D39 -3.07487 0.00032 0.00000 0.00422 0.00424 -3.07064 D40 1.62187 0.00047 0.00000 0.00195 0.00195 1.62381 D41 -2.91576 -0.00026 0.00000 -0.00038 -0.00038 -2.91615 D42 -0.31479 -0.00012 0.00000 -0.00381 -0.00381 -0.31859 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.015954 0.001800 NO RMS Displacement 0.005029 0.001200 NO Predicted change in Energy=-4.912507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082538 0.619688 2.486883 2 6 0 0.056232 1.160548 1.735187 3 6 0 -0.623935 0.398163 0.803330 4 6 0 0.857397 -0.066289 -0.639680 5 6 0 1.992937 0.552105 -0.149980 6 6 0 2.566510 0.154066 1.042942 7 1 0 1.638764 1.248389 3.156990 8 1 0 0.035827 2.230137 1.615084 9 1 0 2.205532 1.549105 -0.496415 10 1 0 2.545122 -0.888348 1.303378 11 1 0 3.409253 0.694275 1.432429 12 1 0 1.010132 -0.407365 2.794670 13 1 0 -1.372765 0.858026 0.185824 14 1 0 -0.795422 -0.641352 1.014941 15 1 0 0.736152 -1.122100 -0.480200 16 1 0 0.395404 0.306402 -1.534823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382347 0.000000 3 C 2.407379 1.382828 0.000000 4 C 3.208839 2.790517 2.119514 0.000000 5 C 2.790420 2.770358 2.789358 1.382631 0.000000 6 C 2.122249 2.791721 3.208728 2.408493 1.382202 7 H 1.074102 2.129237 3.373782 4.093118 3.397985 8 H 2.109309 1.076504 2.109587 3.321521 3.124343 9 H 3.320392 3.122582 3.319622 2.108907 1.076672 10 H 2.411226 3.252539 3.456600 2.701790 2.119448 11 H 2.555590 3.398797 4.092683 3.374027 2.128422 12 H 1.074622 2.119146 2.698978 3.454622 3.249223 13 H 3.373454 2.129336 1.074026 2.551359 3.396219 14 H 2.698809 2.119177 1.074606 2.408376 3.249050 15 H 3.457946 3.252800 2.410080 1.074650 2.119320 16 H 4.091995 3.396699 2.552339 1.074066 2.128444 6 7 8 9 10 6 C 0.000000 7 H 2.554888 0.000000 8 H 3.322916 2.431195 0.000000 9 H 2.108568 3.709316 3.103201 0.000000 10 H 1.074668 2.970355 4.014806 3.048894 0.000000 11 H 1.074124 2.532940 3.711097 2.429016 1.807781 12 H 2.409578 1.807754 3.049116 4.010985 2.193511 13 H 4.092443 4.248472 2.430967 3.707729 4.432672 14 H 3.454860 3.752966 3.049031 4.010988 3.362058 15 H 2.701624 4.434307 4.014743 3.048718 2.551110 16 H 3.373689 4.944329 3.708364 2.428820 3.755543 11 12 13 14 15 11 H 0.000000 12 H 2.970706 0.000000 13 H 4.944545 3.753063 0.000000 14 H 4.431420 2.546018 1.808008 0.000000 15 H 3.755375 3.363136 2.968504 2.193691 0.000000 16 H 4.247154 4.430785 2.528109 2.969444 1.808026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061191 1.203551 -0.179560 2 6 0 1.385670 -0.000215 0.417553 3 6 0 1.059479 -1.203828 -0.180051 4 6 0 -1.060035 -1.204155 -0.179140 5 6 0 -1.384688 0.000249 0.417247 6 6 0 -1.061058 1.204337 -0.179341 7 1 0 1.266514 2.124060 0.334445 8 1 0 1.552999 -0.000584 1.480972 9 1 0 -1.550201 0.000318 1.481122 10 1 0 -1.097697 1.275630 -1.251015 11 1 0 -1.266425 2.123847 0.336476 12 1 0 1.095813 1.273155 -1.251366 13 1 0 1.263559 -2.124411 0.334158 14 1 0 1.095160 -1.272863 -1.251844 15 1 0 -1.098529 -1.275480 -1.250730 16 1 0 -1.264547 -2.123306 0.337536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5440268 3.7972113 2.4009443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.3295529531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000040 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602720515 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001023387 0.001013870 0.001344000 2 6 0.000402175 -0.001388667 0.000056356 3 6 -0.001021162 0.000758244 0.000378064 4 6 0.000633958 0.000162858 -0.001256907 5 6 -0.000180257 -0.000795385 0.000659787 6 6 0.001610651 0.000145492 -0.001245387 7 1 -0.000078433 0.000072294 -0.000009726 8 1 -0.000216198 -0.000198414 0.000263550 9 1 0.000167696 -0.000396814 -0.000109730 10 1 -0.000187540 0.000211243 0.000097253 11 1 -0.000011411 0.000019988 -0.000019196 12 1 0.000110956 0.000112242 -0.000145081 13 1 -0.000150273 0.000057366 0.000140650 14 1 0.000009701 0.000116055 -0.000107459 15 1 -0.000134653 0.000178154 0.000060721 16 1 0.000068176 -0.000068527 -0.000106896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610651 RMS 0.000571118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552429 RMS 0.000343839 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22192 0.00603 0.01386 0.01736 0.02212 Eigenvalues --- 0.03460 0.04201 0.04827 0.05336 0.06028 Eigenvalues --- 0.06253 0.06504 0.06656 0.06710 0.07120 Eigenvalues --- 0.07902 0.08193 0.08280 0.08307 0.08678 Eigenvalues --- 0.09913 0.10076 0.14849 0.14888 0.15836 Eigenvalues --- 0.16429 0.19248 0.29623 0.36027 0.36029 Eigenvalues --- 0.36029 0.36052 0.36058 0.36058 0.36064 Eigenvalues --- 0.36130 0.36366 0.37980 0.39352 0.39941 Eigenvalues --- 0.42476 0.477661000.000001000.000001000.00000 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 R13 R10 R1 1 0.58731 -0.56535 0.18164 -0.18127 0.17723 R5 D36 D17 D20 D35 1 -0.16916 -0.13326 0.13120 0.12969 -0.12749 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17723 -0.00056 -0.22192 2 R2 -0.57949 -0.56535 -0.00002 0.00603 3 R3 0.00417 -0.00130 0.00020 0.01386 4 R4 0.00346 -0.00136 -0.00039 0.01736 5 R5 -0.06455 -0.16916 0.00012 0.02212 6 R6 -0.00001 0.01805 -0.00016 0.03460 7 R7 0.57903 0.58731 -0.00001 0.04201 8 R8 -0.00418 -0.00297 -0.00016 0.04827 9 R9 -0.00347 0.00001 0.00000 0.05336 10 R10 -0.06463 -0.18127 0.00013 0.06028 11 R11 -0.00347 -0.00031 0.00001 0.06253 12 R12 -0.00418 -0.00312 -0.00006 0.06504 13 R13 0.06454 0.18164 -0.00003 0.06656 14 R14 0.00001 0.02248 0.00005 0.06710 15 R15 0.00346 -0.00199 -0.00006 0.07120 16 R16 0.00417 -0.00189 -0.00007 0.07902 17 A1 0.10827 0.10487 0.00000 0.08193 18 A2 -0.04646 -0.02950 -0.00003 0.08280 19 A3 -0.02142 -0.02900 0.00016 0.08307 20 A4 0.04583 -0.00431 0.00003 0.08678 21 A5 0.00936 0.02484 0.00001 0.09913 22 A6 -0.01888 -0.00838 0.00007 0.10076 23 A7 -0.00010 -0.04169 0.00005 0.14849 24 A8 -0.00986 0.02459 0.00002 0.14888 25 A9 0.00988 0.01450 -0.00003 0.15836 26 A10 -0.10786 -0.10006 -0.00029 0.16429 27 A11 0.04647 0.03976 -0.00004 0.19248 28 A12 0.02153 0.02773 0.00251 0.29623 29 A13 -0.04601 -0.03748 -0.00006 0.36027 30 A14 -0.00973 -0.00710 0.00000 0.36029 31 A15 0.01896 0.00949 0.00000 0.36029 32 A16 -0.10800 -0.08727 0.00003 0.36052 33 A17 -0.00960 -0.00553 0.00001 0.36058 34 A18 -0.04607 -0.04056 0.00000 0.36058 35 A19 0.02171 0.02382 -0.00001 0.36064 36 A20 0.04650 0.03794 -0.00030 0.36130 37 A21 0.01906 0.00928 0.00002 0.36366 38 A22 0.00005 -0.04182 -0.00122 0.37980 39 A23 0.00981 0.02132 -0.00036 0.39352 40 A24 -0.00990 0.02073 0.00038 0.39941 41 A25 0.10820 0.09611 0.00012 0.42476 42 A26 0.00932 0.03146 -0.00122 0.47766 43 A27 0.04603 0.00553 0.000001000.00000 44 A28 -0.02146 -0.02705 0.000001000.00000 45 A29 -0.04652 -0.03348 0.000001000.00000 46 A30 -0.01899 -0.01003 0.000001000.00000 47 D1 0.05478 0.06527 0.000001000.00000 48 D2 0.05290 0.06895 0.000001000.00000 49 D3 0.16593 0.11966 0.000001000.00000 50 D4 0.16406 0.12333 0.000001000.00000 51 D5 -0.01365 -0.01697 0.000001000.00000 52 D6 -0.01553 -0.01330 0.000001000.00000 53 D7 0.00003 0.00344 0.000001000.00000 54 D8 0.00027 0.00508 0.000001000.00000 55 D9 0.01160 0.00735 0.000001000.00000 56 D10 -0.01166 -0.00424 0.000001000.00000 57 D11 -0.01142 -0.00259 0.000001000.00000 58 D12 -0.00010 -0.00032 0.000001000.00000 59 D13 -0.00032 -0.00081 0.000001000.00000 60 D14 -0.00008 0.00083 0.000001000.00000 61 D15 0.01125 0.00310 0.000001000.00000 62 D16 0.05549 0.03311 0.000001000.00000 63 D17 0.16648 0.13120 0.000001000.00000 64 D18 -0.01305 -0.02554 0.000001000.00000 65 D19 0.05314 0.03160 0.000001000.00000 66 D20 0.16413 0.12969 0.000001000.00000 67 D21 -0.01540 -0.02705 0.000001000.00000 68 D22 0.00006 0.00333 0.000001000.00000 69 D23 0.00028 0.01073 0.000001000.00000 70 D24 0.01155 0.01362 0.000001000.00000 71 D25 -0.01143 -0.00880 0.000001000.00000 72 D26 -0.01121 -0.00140 0.000001000.00000 73 D27 0.00006 0.00149 0.000001000.00000 74 D28 -0.00015 -0.00554 0.000001000.00000 75 D29 0.00007 0.00186 0.000001000.00000 76 D30 0.01134 0.00475 0.000001000.00000 77 D31 -0.05539 -0.03387 0.000001000.00000 78 D32 -0.05319 -0.03964 0.000001000.00000 79 D33 0.01313 0.01671 0.000001000.00000 80 D34 0.01533 0.01093 0.000001000.00000 81 D35 -0.16633 -0.12749 0.000001000.00000 82 D36 -0.16412 -0.13326 0.000001000.00000 83 D37 -0.05486 -0.06577 0.000001000.00000 84 D38 0.01361 0.01991 0.000001000.00000 85 D39 -0.16597 -0.12418 0.000001000.00000 86 D40 -0.05284 -0.05987 0.000001000.00000 87 D41 0.01563 0.02580 0.000001000.00000 88 D42 -0.16395 -0.11828 0.000001000.00000 RFO step: Lambda0=1.410270099D-06 Lambda=-4.43972714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438143 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61226 -0.00022 0.00000 0.00092 0.00092 2.61318 R2 4.01047 0.00155 0.00000 -0.00011 -0.00011 4.01036 R3 2.02976 0.00000 0.00000 0.00006 0.00006 2.02982 R4 2.03074 -0.00016 0.00000 -0.00042 -0.00042 2.03032 R5 2.61317 0.00004 0.00000 0.00048 0.00047 2.61364 R6 2.03430 -0.00022 0.00000 0.00019 0.00019 2.03449 R7 4.00530 0.00125 0.00000 0.00465 0.00465 4.00995 R8 2.02962 0.00005 0.00000 0.00029 0.00029 2.02990 R9 2.03071 -0.00013 0.00000 -0.00025 -0.00025 2.03046 R10 2.61279 0.00020 0.00000 0.00104 0.00104 2.61383 R11 2.03079 -0.00015 0.00000 -0.00034 -0.00034 2.03045 R12 2.02969 0.00004 0.00000 0.00025 0.00025 2.02994 R13 2.61198 -0.00014 0.00000 0.00128 0.00129 2.61327 R14 2.03462 -0.00030 0.00000 0.00012 0.00012 2.03474 R15 2.03083 -0.00018 0.00000 -0.00054 -0.00054 2.03029 R16 2.02980 -0.00001 0.00000 0.00006 0.00006 2.02986 A1 1.80802 -0.00017 0.00000 0.00108 0.00107 1.80909 A2 2.08830 -0.00002 0.00000 -0.00122 -0.00122 2.08708 A3 2.07107 0.00004 0.00000 0.00045 0.00045 2.07152 A4 1.76276 0.00032 0.00000 0.00242 0.00243 1.76519 A5 1.60310 -0.00024 0.00000 -0.00108 -0.00108 1.60202 A6 1.99942 0.00003 0.00000 -0.00051 -0.00051 1.99892 A7 2.11287 0.00123 0.00000 0.00556 0.00556 2.11842 A8 2.05273 -0.00060 0.00000 -0.00202 -0.00202 2.05070 A9 2.05248 -0.00058 0.00000 -0.00229 -0.00229 2.05019 A10 1.80887 -0.00013 0.00000 0.00012 0.00011 1.80899 A11 2.08785 -0.00005 0.00000 -0.00193 -0.00193 2.08592 A12 2.07044 0.00004 0.00000 0.00172 0.00172 2.07216 A13 1.76163 0.00038 0.00000 0.00232 0.00233 1.76395 A14 1.60442 -0.00020 0.00000 0.00110 0.00110 1.60553 A15 1.99999 -0.00002 0.00000 -0.00157 -0.00157 1.99842 A16 1.80787 -0.00011 0.00000 0.00051 0.00050 1.80837 A17 1.60621 -0.00030 0.00000 -0.00059 -0.00059 1.60562 A18 1.76272 0.00034 0.00000 0.00127 0.00127 1.76399 A19 2.07090 0.00011 0.00000 0.00117 0.00117 2.07207 A20 2.08662 -0.00005 0.00000 -0.00045 -0.00045 2.08617 A21 1.99990 -0.00002 0.00000 -0.00137 -0.00138 1.99853 A22 2.11494 0.00112 0.00000 0.00385 0.00384 2.11879 A23 2.05146 -0.00055 0.00000 -0.00135 -0.00135 2.05011 A24 2.05153 -0.00054 0.00000 -0.00129 -0.00129 2.05024 A25 1.80685 -0.00013 0.00000 0.00136 0.00135 1.80820 A26 1.60482 -0.00033 0.00000 -0.00258 -0.00258 1.60224 A27 1.76355 0.00029 0.00000 0.00200 0.00200 1.76555 A28 2.07171 0.00009 0.00000 -0.00016 -0.00016 2.07155 A29 2.08714 -0.00003 0.00000 0.00001 0.00000 2.08714 A30 1.99937 0.00003 0.00000 -0.00036 -0.00036 1.99901 D1 1.12800 -0.00035 0.00000 -0.00420 -0.00420 1.12380 D2 -1.62471 -0.00035 0.00000 -0.00720 -0.00720 -1.63191 D3 3.07081 -0.00009 0.00000 -0.00100 -0.00101 3.06981 D4 0.31810 -0.00009 0.00000 -0.00401 -0.00401 0.31409 D5 -0.61366 0.00002 0.00000 -0.00371 -0.00371 -0.61737 D6 2.91681 0.00002 0.00000 -0.00671 -0.00671 2.91010 D7 -0.00058 0.00003 0.00000 0.00044 0.00044 -0.00014 D8 -2.09774 0.00006 0.00000 0.00113 0.00113 -2.09661 D9 2.16981 0.00007 0.00000 0.00184 0.00184 2.17166 D10 -2.17239 -0.00001 0.00000 0.00032 0.00032 -2.17207 D11 2.01363 0.00002 0.00000 0.00101 0.00101 2.01464 D12 -0.00200 0.00003 0.00000 0.00172 0.00172 -0.00027 D13 2.09561 -0.00002 0.00000 0.00078 0.00078 2.09639 D14 -0.00155 0.00001 0.00000 0.00147 0.00147 -0.00008 D15 -2.01718 0.00001 0.00000 0.00218 0.00218 -2.01500 D16 -1.12881 0.00034 0.00000 0.00527 0.00527 -1.12354 D17 -3.07059 -0.00001 0.00000 0.00321 0.00322 -3.06738 D18 0.61473 0.00005 0.00000 0.00723 0.00723 0.62196 D19 1.62395 0.00034 0.00000 0.00833 0.00833 1.63228 D20 -0.31783 -0.00001 0.00000 0.00628 0.00628 -0.31155 D21 -2.91570 0.00004 0.00000 0.01030 0.01029 -2.90541 D22 0.00129 -0.00004 0.00000 -0.00157 -0.00157 -0.00028 D23 2.09821 -0.00004 0.00000 -0.00044 -0.00044 2.09777 D24 -2.16859 -0.00008 0.00000 -0.00182 -0.00182 -2.17041 D25 2.17247 0.00001 0.00000 -0.00267 -0.00267 2.16980 D26 -2.01380 0.00002 0.00000 -0.00153 -0.00153 -2.01533 D27 0.00259 -0.00003 0.00000 -0.00291 -0.00291 -0.00032 D28 -2.09479 0.00000 0.00000 -0.00372 -0.00372 -2.09851 D29 0.00213 0.00000 0.00000 -0.00259 -0.00259 -0.00046 D30 2.01851 -0.00005 0.00000 -0.00397 -0.00397 2.01454 D31 1.12838 -0.00039 0.00000 -0.00359 -0.00359 1.12478 D32 -1.62368 -0.00035 0.00000 -0.00674 -0.00674 -1.63042 D33 -0.61683 -0.00001 0.00000 -0.00359 -0.00359 -0.62043 D34 2.91429 0.00003 0.00000 -0.00674 -0.00674 2.90755 D35 3.07022 -0.00006 0.00000 -0.00187 -0.00188 3.06835 D36 0.31816 -0.00003 0.00000 -0.00502 -0.00502 0.31314 D37 -1.12823 0.00041 0.00000 0.00373 0.00373 -1.12450 D38 0.61499 -0.00004 0.00000 0.00142 0.00142 0.61642 D39 -3.07064 0.00015 0.00000 0.00028 0.00028 -3.07036 D40 1.62381 0.00038 0.00000 0.00687 0.00687 1.63068 D41 -2.91615 -0.00007 0.00000 0.00456 0.00456 -2.91159 D42 -0.31859 0.00012 0.00000 0.00341 0.00342 -0.31518 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.013943 0.001800 NO RMS Displacement 0.004379 0.001200 NO Predicted change in Energy=-2.152058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084455 0.619995 2.488184 2 6 0 0.054921 1.156890 1.737162 3 6 0 -0.626102 0.398276 0.802485 4 6 0 0.857370 -0.066902 -0.641709 5 6 0 1.994220 0.549277 -0.150708 6 6 0 2.568378 0.155168 1.044023 7 1 0 1.637520 1.251818 3.158024 8 1 0 0.029286 2.227022 1.622095 9 1 0 2.210823 1.543922 -0.501601 10 1 0 2.547168 -0.886126 1.307750 11 1 0 3.411773 0.696211 1.431017 12 1 0 1.016109 -0.406592 2.797668 13 1 0 -1.374176 0.862911 0.187376 14 1 0 -0.802800 -0.640949 1.010535 15 1 0 0.733254 -1.122486 -0.484160 16 1 0 0.397479 0.307018 -1.537582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382835 0.000000 3 C 2.411794 1.383079 0.000000 4 C 3.212418 2.792959 2.121974 0.000000 5 C 2.792208 2.773830 2.792395 1.383180 0.000000 6 C 2.122191 2.793091 3.212810 2.412169 1.382882 7 H 1.074135 2.128962 3.376549 4.097027 3.401251 8 H 2.108561 1.076606 2.108461 3.327555 3.133469 9 H 3.325832 3.132055 3.325851 2.108606 1.076737 10 H 2.408600 3.251093 3.460437 2.706832 2.119725 11 H 2.557307 3.402118 4.097347 3.376909 2.129061 12 H 1.074399 2.119677 2.706552 3.459754 3.250124 13 H 3.376032 2.128515 1.074178 2.555725 3.399818 14 H 2.708350 2.120352 1.074474 2.411556 3.253989 15 H 3.463296 3.254223 2.411643 1.074469 2.120381 16 H 4.095935 3.400526 2.555770 1.074200 2.128777 6 7 8 9 10 6 C 0.000000 7 H 2.556978 0.000000 8 H 3.327722 2.428275 0.000000 9 H 2.108421 3.715757 3.120226 0.000000 10 H 1.074381 2.970147 4.016246 3.048280 0.000000 11 H 1.074154 2.537562 3.717675 2.428149 1.807354 12 H 2.408399 1.807300 3.048231 4.014601 2.189509 13 H 4.096154 4.248095 2.426710 3.713581 4.437489 14 H 3.464068 3.761573 3.048217 4.017728 3.372052 15 H 2.708399 4.440779 4.018841 3.048483 2.560682 16 H 3.376470 4.947632 3.715580 2.427221 3.760409 11 12 13 14 15 11 H 0.000000 12 H 2.970373 0.000000 13 H 4.947701 3.760149 0.000000 14 H 4.441557 2.560702 1.807112 0.000000 15 H 3.761653 3.370891 2.972209 2.196692 0.000000 16 H 4.248532 4.436928 2.534415 2.971904 1.807187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059686 1.206887 -0.178743 2 6 0 1.387184 0.001466 0.414502 3 6 0 1.062072 -1.204906 -0.178689 4 6 0 -1.059902 -1.207026 -0.178740 5 6 0 -1.386644 -0.001202 0.414904 6 6 0 -1.062503 1.205141 -0.178419 7 1 0 1.266502 2.125624 0.337893 8 1 0 1.561360 0.001435 1.476925 9 1 0 -1.558864 -0.001537 1.477778 10 1 0 -1.096506 1.278642 -1.249744 11 1 0 -1.271059 2.123347 0.338505 12 1 0 1.093003 1.280356 -1.250109 13 1 0 1.269175 -2.122469 0.340007 14 1 0 1.099481 -1.280338 -1.249859 15 1 0 -1.097210 -1.282040 -1.249938 16 1 0 -1.265238 -2.125181 0.339655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356370 3.7926312 2.3946143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.1737178790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000078 -0.000562 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602746408 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473029 0.000742362 0.000871430 2 6 0.000344281 -0.000792220 -0.000075754 3 6 -0.000849023 0.000782823 0.000993185 4 6 0.001252894 0.000223174 -0.000833801 5 6 -0.000304779 -0.000549526 0.000498465 6 6 0.000872779 -0.000015224 -0.001620452 7 1 -0.000061225 0.000075887 -0.000061373 8 1 0.000019256 -0.000196290 0.000058207 9 1 0.000005549 -0.000301615 0.000041022 10 1 -0.000147515 -0.000010664 0.000096400 11 1 -0.000075326 0.000078295 -0.000078986 12 1 0.000101567 -0.000080851 -0.000158738 13 1 -0.000018977 0.000044647 0.000110119 14 1 0.000381243 -0.000095956 -0.000189407 15 1 -0.000173589 0.000073951 0.000335867 16 1 0.000125895 0.000021207 0.000013817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620452 RMS 0.000530478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292347 RMS 0.000259425 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22072 0.00594 0.01280 0.01657 0.02204 Eigenvalues --- 0.04026 0.04265 0.04900 0.05337 0.05961 Eigenvalues --- 0.06255 0.06506 0.06682 0.06858 0.07166 Eigenvalues --- 0.07884 0.08173 0.08243 0.08286 0.08688 Eigenvalues --- 0.09931 0.10132 0.14869 0.14914 0.15881 Eigenvalues --- 0.16224 0.19282 0.26646 0.36028 0.36029 Eigenvalues --- 0.36029 0.36053 0.36058 0.36058 0.36065 Eigenvalues --- 0.36145 0.36365 0.37589 0.39285 0.39915 Eigenvalues --- 0.42490 0.468751000.000001000.000001000.00000 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 R10 R13 R1 1 0.58646 -0.56305 -0.18151 0.18110 0.17672 R5 D4 D36 D39 D3 1 -0.16955 0.12932 -0.12767 -0.12633 0.12410 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17672 -0.00036 -0.22072 2 R2 -0.57945 -0.56305 -0.00008 0.00594 3 R3 0.00418 -0.00147 0.00033 0.01280 4 R4 0.00347 -0.00148 0.00021 0.01657 5 R5 -0.06450 -0.16955 -0.00009 0.02204 6 R6 -0.00001 0.01769 0.00000 0.04026 7 R7 0.57958 0.58646 0.00003 0.04265 8 R8 -0.00418 -0.00341 0.00010 0.04900 9 R9 -0.00346 -0.00048 0.00000 0.05337 10 R10 -0.06452 -0.18151 0.00015 0.05961 11 R11 -0.00346 -0.00066 0.00001 0.06255 12 R12 -0.00417 -0.00345 0.00001 0.06506 13 R13 0.06450 0.18110 0.00002 0.06682 14 R14 0.00001 0.02225 -0.00006 0.06858 15 R15 0.00347 -0.00196 0.00014 0.07166 16 R16 0.00418 -0.00198 -0.00005 0.07884 17 A1 0.10812 0.10177 -0.00019 0.08173 18 A2 -0.04679 -0.02693 0.00020 0.08243 19 A3 -0.02147 -0.03071 -0.00006 0.08286 20 A4 0.04617 -0.00752 0.00000 0.08688 21 A5 0.00925 0.02887 0.00004 0.09931 22 A6 -0.01895 -0.00834 0.00010 0.10132 23 A7 -0.00001 -0.04752 0.00010 0.14869 24 A8 -0.00976 0.02685 0.00004 0.14914 25 A9 0.00977 0.01732 -0.00037 0.15881 26 A10 -0.10810 -0.10243 -0.00082 0.16224 27 A11 0.04673 0.04484 0.00002 0.19282 28 A12 0.02173 0.02388 0.00108 0.26646 29 A13 -0.04637 -0.04084 0.00003 0.36028 30 A14 -0.00915 -0.00752 0.00001 0.36029 31 A15 0.01911 0.01189 -0.00001 0.36029 32 A16 -0.10819 -0.09031 -0.00002 0.36053 33 A17 -0.00911 -0.00299 0.00001 0.36058 34 A18 -0.04628 -0.04196 0.00000 0.36058 35 A19 0.02175 0.02124 -0.00006 0.36065 36 A20 0.04665 0.04014 0.00003 0.36145 37 A21 0.01908 0.01092 0.00003 0.36365 38 A22 0.00006 -0.04455 -0.00040 0.37589 39 A23 0.00976 0.02281 -0.00043 0.39285 40 A24 -0.00978 0.02163 0.00008 0.39915 41 A25 0.10798 0.09231 0.00002 0.42490 42 A26 0.00933 0.03838 -0.00177 0.46875 43 A27 0.04624 0.00297 0.000001000.00000 44 A28 -0.02142 -0.02741 0.000001000.00000 45 A29 -0.04675 -0.03300 0.000001000.00000 46 A30 -0.01898 -0.01038 0.000001000.00000 47 D1 0.05475 0.07471 0.000001000.00000 48 D2 0.05271 0.07993 0.000001000.00000 49 D3 0.16600 0.12410 0.000001000.00000 50 D4 0.16395 0.12932 0.000001000.00000 51 D5 -0.01349 -0.00994 0.000001000.00000 52 D6 -0.01553 -0.00471 0.000001000.00000 53 D7 -0.00005 0.00232 0.000001000.00000 54 D8 0.00045 0.00318 0.000001000.00000 55 D9 0.01181 0.00450 0.000001000.00000 56 D10 -0.01195 -0.00592 0.000001000.00000 57 D11 -0.01146 -0.00506 0.000001000.00000 58 D12 -0.00009 -0.00374 0.000001000.00000 59 D13 -0.00056 -0.00311 0.000001000.00000 60 D14 -0.00007 -0.00225 0.000001000.00000 61 D15 0.01130 -0.00093 0.000001000.00000 62 D16 0.05468 0.02147 0.000001000.00000 63 D17 0.16591 0.12274 0.000001000.00000 64 D18 -0.01355 -0.04068 0.000001000.00000 65 D19 0.05259 0.01827 0.000001000.00000 66 D20 0.16382 0.11954 0.000001000.00000 67 D21 -0.01564 -0.04388 0.000001000.00000 68 D22 0.00003 0.00638 0.000001000.00000 69 D23 0.00040 0.01130 0.000001000.00000 70 D24 0.01178 0.01629 0.000001000.00000 71 D25 -0.01169 -0.00279 0.000001000.00000 72 D26 -0.01133 0.00213 0.000001000.00000 73 D27 0.00006 0.00712 0.000001000.00000 74 D28 -0.00029 0.00230 0.000001000.00000 75 D29 0.00008 0.00721 0.000001000.00000 76 D30 0.01146 0.01221 0.000001000.00000 77 D31 -0.05460 -0.02619 0.000001000.00000 78 D32 -0.05266 -0.03124 0.000001000.00000 79 D33 0.01361 0.02420 0.000001000.00000 80 D34 0.01556 0.01915 0.000001000.00000 81 D35 -0.16585 -0.12263 0.000001000.00000 82 D36 -0.16391 -0.12767 0.000001000.00000 83 D37 -0.05487 -0.07346 0.000001000.00000 84 D38 0.01340 0.01799 0.000001000.00000 85 D39 -0.16611 -0.12633 0.000001000.00000 86 D40 -0.05268 -0.06816 0.000001000.00000 87 D41 0.01560 0.02328 0.000001000.00000 88 D42 -0.16392 -0.12103 0.000001000.00000 RFO step: Lambda0=5.910743748D-07 Lambda=-3.15819752D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400353 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 -0.00073 0.00000 -0.00130 -0.00130 2.61188 R2 4.01036 0.00129 0.00000 0.00677 0.00677 4.01712 R3 2.02982 -0.00003 0.00000 -0.00010 -0.00010 2.02972 R4 2.03032 0.00003 0.00000 0.00014 0.00014 2.03046 R5 2.61364 -0.00057 0.00000 -0.00163 -0.00164 2.61201 R6 2.03449 -0.00020 0.00000 0.00010 0.00010 2.03459 R7 4.00995 0.00095 0.00000 0.00969 0.00969 4.01964 R8 2.02990 -0.00003 0.00000 -0.00008 -0.00008 2.02982 R9 2.03046 -0.00001 0.00000 0.00006 0.00006 2.03052 R10 2.61383 -0.00072 0.00000 -0.00243 -0.00243 2.61140 R11 2.03045 0.00000 0.00000 0.00005 0.00005 2.03050 R12 2.02994 -0.00006 0.00000 -0.00020 -0.00020 2.02975 R13 2.61327 -0.00079 0.00000 -0.00161 -0.00161 2.61165 R14 2.03474 -0.00029 0.00000 -0.00010 -0.00010 2.03464 R15 2.03029 0.00004 0.00000 0.00016 0.00016 2.03044 R16 2.02986 -0.00005 0.00000 -0.00020 -0.00020 2.02966 A1 1.80909 -0.00006 0.00000 0.00053 0.00053 1.80962 A2 2.08708 -0.00006 0.00000 -0.00206 -0.00206 2.08501 A3 2.07152 0.00006 0.00000 0.00167 0.00167 2.07319 A4 1.76519 0.00017 0.00000 0.00081 0.00081 1.76600 A5 1.60202 -0.00022 0.00000 -0.00122 -0.00122 1.60080 A6 1.99892 0.00006 0.00000 0.00041 0.00041 1.99933 A7 2.11842 0.00031 0.00000 0.00180 0.00179 2.12021 A8 2.05070 -0.00016 0.00000 -0.00008 -0.00008 2.05062 A9 2.05019 -0.00014 0.00000 -0.00001 -0.00001 2.05018 A10 1.80899 0.00001 0.00000 0.00029 0.00029 1.80928 A11 2.08592 -0.00004 0.00000 -0.00202 -0.00202 2.08390 A12 2.07216 0.00004 0.00000 0.00293 0.00293 2.07509 A13 1.76395 0.00016 0.00000 0.00008 0.00008 1.76403 A14 1.60553 -0.00034 0.00000 -0.00307 -0.00307 1.60246 A15 1.99842 0.00008 0.00000 0.00058 0.00058 1.99900 A16 1.80837 0.00007 0.00000 0.00055 0.00055 1.80892 A17 1.60562 -0.00034 0.00000 -0.00327 -0.00327 1.60235 A18 1.76399 0.00014 0.00000 -0.00056 -0.00056 1.76343 A19 2.07207 0.00005 0.00000 0.00073 0.00073 2.07280 A20 2.08617 -0.00007 0.00000 0.00012 0.00012 2.08629 A21 1.99853 0.00009 0.00000 0.00083 0.00082 1.99935 A22 2.11879 0.00028 0.00000 -0.00081 -0.00082 2.11797 A23 2.05011 -0.00015 0.00000 0.00119 0.00118 2.05130 A24 2.05024 -0.00012 0.00000 0.00153 0.00153 2.05177 A25 1.80820 0.00003 0.00000 0.00136 0.00136 1.80956 A26 1.60224 -0.00023 0.00000 -0.00207 -0.00207 1.60017 A27 1.76555 0.00011 0.00000 0.00084 0.00084 1.76640 A28 2.07155 0.00005 0.00000 0.00000 0.00000 2.07156 A29 2.08714 -0.00008 0.00000 -0.00060 -0.00060 2.08655 A30 1.99901 0.00007 0.00000 0.00048 0.00048 1.99949 D1 1.12380 -0.00021 0.00000 -0.00190 -0.00191 1.12189 D2 -1.63191 -0.00020 0.00000 -0.00682 -0.00682 -1.63873 D3 3.06981 -0.00007 0.00000 -0.00152 -0.00152 3.06829 D4 0.31409 -0.00006 0.00000 -0.00643 -0.00643 0.30766 D5 -0.61737 0.00007 0.00000 -0.00134 -0.00134 -0.61871 D6 2.91010 0.00008 0.00000 -0.00625 -0.00625 2.90384 D7 -0.00014 0.00001 0.00000 -0.00052 -0.00052 -0.00066 D8 -2.09661 0.00001 0.00000 -0.00015 -0.00015 -2.09676 D9 2.17166 -0.00002 0.00000 -0.00026 -0.00026 2.17139 D10 -2.17207 0.00002 0.00000 0.00120 0.00120 -2.17087 D11 2.01464 0.00003 0.00000 0.00157 0.00157 2.01621 D12 -0.00027 0.00000 0.00000 0.00145 0.00145 0.00118 D13 2.09639 -0.00001 0.00000 0.00096 0.00096 2.09735 D14 -0.00008 0.00000 0.00000 0.00133 0.00133 0.00125 D15 -2.01500 -0.00003 0.00000 0.00121 0.00121 -2.01378 D16 -1.12354 0.00017 0.00000 0.00433 0.00433 -1.11922 D17 -3.06738 -0.00002 0.00000 0.00501 0.00501 -3.06237 D18 0.62196 -0.00021 0.00000 0.00185 0.00185 0.62381 D19 1.63228 0.00016 0.00000 0.00923 0.00923 1.64150 D20 -0.31155 -0.00003 0.00000 0.00990 0.00990 -0.30165 D21 -2.90541 -0.00023 0.00000 0.00675 0.00675 -2.89866 D22 -0.00028 -0.00002 0.00000 -0.00414 -0.00414 -0.00442 D23 2.09777 -0.00006 0.00000 -0.00426 -0.00426 2.09351 D24 -2.17041 -0.00003 0.00000 -0.00425 -0.00425 -2.17465 D25 2.16980 0.00002 0.00000 -0.00622 -0.00623 2.16358 D26 -2.01533 -0.00003 0.00000 -0.00635 -0.00635 -2.02168 D27 -0.00032 0.00000 0.00000 -0.00633 -0.00633 -0.00666 D28 -2.09851 0.00004 0.00000 -0.00633 -0.00633 -2.10485 D29 -0.00046 0.00000 0.00000 -0.00645 -0.00645 -0.00691 D30 2.01454 0.00003 0.00000 -0.00644 -0.00644 2.00810 D31 1.12478 -0.00019 0.00000 0.00066 0.00066 1.12544 D32 -1.63042 -0.00018 0.00000 -0.00520 -0.00520 -1.63562 D33 -0.62043 0.00017 0.00000 0.00398 0.00398 -0.61645 D34 2.90755 0.00017 0.00000 -0.00188 -0.00188 2.90567 D35 3.06835 0.00001 0.00000 0.00040 0.00040 3.06875 D36 0.31314 0.00001 0.00000 -0.00546 -0.00546 0.30769 D37 -1.12450 0.00020 0.00000 0.00124 0.00124 -1.12326 D38 0.61642 -0.00003 0.00000 -0.00041 -0.00041 0.61601 D39 -3.07036 0.00008 0.00000 -0.00048 -0.00048 -3.07084 D40 1.63068 0.00019 0.00000 0.00702 0.00702 1.63771 D41 -2.91159 -0.00004 0.00000 0.00538 0.00538 -2.90621 D42 -0.31518 0.00006 0.00000 0.00530 0.00530 -0.30988 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.017011 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-1.551550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083111 0.619401 2.489288 2 6 0 0.052822 1.155488 1.739985 3 6 0 -0.627820 0.399871 0.803884 4 6 0 0.860244 -0.068224 -0.642188 5 6 0 1.995839 0.548641 -0.152763 6 6 0 2.569315 0.155941 1.041771 7 1 0 1.634646 1.252950 3.158676 8 1 0 0.022386 2.226193 1.631096 9 1 0 2.215877 1.540732 -0.508556 10 1 0 2.547796 -0.885138 1.306659 11 1 0 3.412710 0.697496 1.427756 12 1 0 1.017948 -0.407545 2.798525 13 1 0 -1.373032 0.868817 0.188648 14 1 0 -0.806530 -0.640084 1.006651 15 1 0 0.734241 -1.122950 -0.480291 16 1 0 0.400127 0.303862 -1.538583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382149 0.000000 3 C 2.411651 1.382214 0.000000 4 C 3.213820 2.797168 2.127104 0.000000 5 C 2.796160 2.779581 2.796585 1.381895 0.000000 6 C 2.125771 2.796306 3.215239 2.409749 1.382028 7 H 1.074083 2.127052 3.375135 4.097776 3.404723 8 H 2.107940 1.076659 2.107724 3.336791 3.144972 9 H 3.334528 3.143749 3.333267 2.108160 1.076685 10 H 2.409886 3.252202 3.462451 2.704290 2.119030 11 H 2.561246 3.405303 4.099229 3.374327 2.127845 12 H 1.074473 2.120152 2.709071 3.460999 3.252793 13 H 3.374580 2.126473 1.074136 2.560440 3.401230 14 H 2.712058 2.121401 1.074504 2.413262 3.257389 15 H 3.460621 3.253496 2.413152 1.074493 2.119698 16 H 4.097533 3.405128 2.559892 1.074095 2.127607 6 7 8 9 10 6 C 0.000000 7 H 2.560921 0.000000 8 H 3.334680 2.424888 0.000000 9 H 2.108573 3.724142 3.139963 0.000000 10 H 1.074464 2.972411 4.020365 3.047953 0.000000 11 H 1.074049 2.542857 3.724588 2.427501 1.807615 12 H 2.410485 1.807559 3.048050 4.020895 2.189564 13 H 4.096109 4.244379 2.422874 3.717234 4.438378 14 H 3.468605 3.764855 3.048373 4.023277 3.376620 15 H 2.705500 4.438210 4.022618 3.048154 2.557093 16 H 3.374239 4.948641 3.726246 2.426469 3.757872 11 12 13 14 15 11 H 0.000000 12 H 2.972374 0.000000 13 H 4.946521 3.762625 0.000000 14 H 4.446171 2.567802 1.807439 0.000000 15 H 3.758838 3.367926 2.975772 2.195025 0.000000 16 H 4.246148 4.438278 2.539014 2.970737 1.807598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060476 1.207327 -0.179318 2 6 0 1.390198 0.002740 0.412789 3 6 0 1.065453 -1.204318 -0.177182 4 6 0 -1.061649 -1.206223 -0.179670 5 6 0 -1.389378 -0.002538 0.414780 6 6 0 -1.065290 1.203522 -0.177154 7 1 0 1.267701 2.124978 0.338978 8 1 0 1.571844 0.003829 1.474014 9 1 0 -1.568108 -0.004202 1.476525 10 1 0 -1.098073 1.277590 -1.248560 11 1 0 -1.275153 2.120937 0.340427 12 1 0 1.091484 1.282844 -1.250686 13 1 0 1.271931 -2.119393 0.346050 14 1 0 1.100791 -1.284939 -1.248075 15 1 0 -1.094225 -1.279499 -1.251166 16 1 0 -1.267060 -2.125202 0.337016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407580 3.7794970 2.3900135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.0909012768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000009 -0.000347 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602763198 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567213 0.000459664 0.001162413 2 6 0.000217145 -0.000404768 -0.000423020 3 6 -0.001229217 0.000659656 0.000525027 4 6 0.000455512 -0.000066210 -0.001290265 5 6 -0.000398176 -0.000060099 0.000256198 6 6 0.001167341 -0.000161043 -0.000419351 7 1 0.000062111 -0.000058295 0.000078146 8 1 0.000237851 -0.000245812 -0.000168468 9 1 -0.000133069 -0.000206106 0.000201755 10 1 -0.000141138 0.000095593 0.000123435 11 1 0.000007329 0.000031490 0.000067682 12 1 0.000108978 -0.000013899 -0.000275632 13 1 -0.000173359 -0.000131855 0.000059923 14 1 0.000540278 -0.000001736 -0.000155137 15 1 -0.000168851 0.000153229 0.000305993 16 1 0.000014478 -0.000049810 -0.000048699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290265 RMS 0.000434936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669570 RMS 0.000191648 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21942 0.00488 0.01141 0.01709 0.02186 Eigenvalues --- 0.03703 0.04180 0.05101 0.05336 0.06063 Eigenvalues --- 0.06262 0.06554 0.06669 0.06766 0.07100 Eigenvalues --- 0.07790 0.07939 0.08232 0.08291 0.08701 Eigenvalues --- 0.09939 0.10184 0.14852 0.14938 0.15389 Eigenvalues --- 0.15950 0.19285 0.24336 0.36028 0.36029 Eigenvalues --- 0.36029 0.36052 0.36058 0.36058 0.36063 Eigenvalues --- 0.36161 0.36365 0.37321 0.39287 0.39924 Eigenvalues --- 0.42502 0.457971000.000001000.000001000.00000 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 R10 R13 R1 1 0.58288 -0.56837 -0.18157 0.18142 0.17700 R5 D4 D36 D39 D3 1 -0.16980 0.13143 -0.12679 -0.12587 0.12572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.17700 -0.00005 -0.21942 2 R2 -0.57925 -0.56837 -0.00019 0.00488 3 R3 0.00418 -0.00129 -0.00025 0.01141 4 R4 0.00347 -0.00138 0.00007 0.01709 5 R5 -0.06454 -0.16980 -0.00006 0.02186 6 R6 -0.00001 0.01724 -0.00033 0.03703 7 R7 0.57983 0.58288 0.00006 0.04180 8 R8 -0.00417 -0.00330 -0.00014 0.05101 9 R9 -0.00346 -0.00051 -0.00004 0.05336 10 R10 -0.06443 -0.18157 -0.00004 0.06063 11 R11 -0.00346 -0.00064 0.00003 0.06262 12 R12 -0.00417 -0.00335 0.00019 0.06554 13 R13 0.06448 0.18142 0.00002 0.06669 14 R14 0.00001 0.02169 -0.00013 0.06766 15 R15 0.00347 -0.00184 -0.00034 0.07100 16 R16 0.00418 -0.00179 -0.00023 0.07790 17 A1 0.10809 0.10351 -0.00016 0.07939 18 A2 -0.04692 -0.02727 -0.00013 0.08232 19 A3 -0.02139 -0.03276 -0.00001 0.08291 20 A4 0.04640 -0.00493 0.00005 0.08701 21 A5 0.00915 0.03302 -0.00006 0.09939 22 A6 -0.01892 -0.01046 0.00000 0.10184 23 A7 0.00015 -0.04786 0.00008 0.14852 24 A8 -0.00981 0.02704 0.00003 0.14938 25 A9 0.00971 0.01736 0.00017 0.15389 26 A10 -0.10839 -0.10114 0.00009 0.15950 27 A11 0.04664 0.04490 -0.00002 0.19285 28 A12 0.02150 0.02018 0.00140 0.24336 29 A13 -0.04650 -0.03762 0.00000 0.36028 30 A14 -0.00869 -0.00250 0.00000 0.36029 31 A15 0.01892 0.01002 0.00001 0.36029 32 A16 -0.10838 -0.08909 0.00002 0.36052 33 A17 -0.00890 0.00224 0.00002 0.36058 34 A18 -0.04622 -0.03844 -0.00001 0.36058 35 A19 0.02146 0.01885 0.00005 0.36063 36 A20 0.04656 0.03881 -0.00013 0.36161 37 A21 0.01888 0.00901 0.00000 0.36365 38 A22 -0.00004 -0.04375 -0.00062 0.37321 39 A23 0.00989 0.02236 0.00020 0.39287 40 A24 -0.00975 0.02117 0.00040 0.39924 41 A25 0.10784 0.09380 0.00023 0.42502 42 A26 0.00952 0.04315 0.00021 0.45797 43 A27 0.04625 0.00507 0.000001000.00000 44 A28 -0.02144 -0.02841 0.000001000.00000 45 A29 -0.04681 -0.03424 0.000001000.00000 46 A30 -0.01895 -0.01250 0.000001000.00000 47 D1 0.05498 0.07228 0.000001000.00000 48 D2 0.05282 0.07799 0.000001000.00000 49 D3 0.16610 0.12572 0.000001000.00000 50 D4 0.16394 0.13143 0.000001000.00000 51 D5 -0.01338 -0.01789 0.000001000.00000 52 D6 -0.01554 -0.01218 0.000001000.00000 53 D7 -0.00022 0.00170 0.000001000.00000 54 D8 0.00045 0.00206 0.000001000.00000 55 D9 0.01183 0.00418 0.000001000.00000 56 D10 -0.01213 -0.00802 0.000001000.00000 57 D11 -0.01146 -0.00766 0.000001000.00000 58 D12 -0.00009 -0.00554 0.000001000.00000 59 D13 -0.00074 -0.00436 0.000001000.00000 60 D14 -0.00007 -0.00400 0.000001000.00000 61 D15 0.01130 -0.00187 0.000001000.00000 62 D16 0.05430 0.02326 0.000001000.00000 63 D17 0.16559 0.11926 0.000001000.00000 64 D18 -0.01400 -0.03374 0.000001000.00000 65 D19 0.05240 0.01957 0.000001000.00000 66 D20 0.16369 0.11557 0.000001000.00000 67 D21 -0.01590 -0.03743 0.000001000.00000 68 D22 0.00005 0.00796 0.000001000.00000 69 D23 0.00052 0.01247 0.000001000.00000 70 D24 0.01194 0.01733 0.000001000.00000 71 D25 -0.01185 0.00084 0.000001000.00000 72 D26 -0.01138 0.00535 0.000001000.00000 73 D27 0.00004 0.01021 0.000001000.00000 74 D28 -0.00039 0.00574 0.000001000.00000 75 D29 0.00008 0.01024 0.000001000.00000 76 D30 0.01150 0.01510 0.000001000.00000 77 D31 -0.05424 -0.03044 0.000001000.00000 78 D32 -0.05250 -0.03494 0.000001000.00000 79 D33 0.01396 0.01383 0.000001000.00000 80 D34 0.01570 0.00933 0.000001000.00000 81 D35 -0.16562 -0.12228 0.000001000.00000 82 D36 -0.16387 -0.12679 0.000001000.00000 83 D37 -0.05523 -0.06997 0.000001000.00000 84 D38 0.01313 0.02766 0.000001000.00000 85 D39 -0.16633 -0.12587 0.000001000.00000 86 D40 -0.05288 -0.06522 0.000001000.00000 87 D41 0.01549 0.03241 0.000001000.00000 88 D42 -0.16398 -0.12112 0.000001000.00000 RFO step: Lambda0=1.308998880D-08 Lambda=-3.08127427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00480158 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61188 0.00022 0.00000 0.00057 0.00058 2.61246 R2 4.01712 0.00056 0.00000 0.00758 0.00758 4.02470 R3 2.02972 0.00005 0.00000 0.00013 0.00013 2.02986 R4 2.03046 -0.00007 0.00000 -0.00029 -0.00029 2.03017 R5 2.61201 0.00002 0.00000 -0.00030 -0.00030 2.61170 R6 2.03459 -0.00023 0.00000 -0.00052 -0.00052 2.03407 R7 4.01964 0.00060 0.00000 0.01097 0.01097 4.03061 R8 2.02982 0.00003 0.00000 0.00006 0.00006 2.02988 R9 2.03052 -0.00012 0.00000 -0.00052 -0.00052 2.03000 R10 2.61140 0.00021 0.00000 0.00010 0.00010 2.61150 R11 2.03050 -0.00008 0.00000 -0.00037 -0.00037 2.03013 R12 2.02975 0.00002 0.00000 -0.00004 -0.00004 2.02971 R13 2.61165 0.00036 0.00000 0.00128 0.00127 2.61293 R14 2.03464 -0.00028 0.00000 -0.00070 -0.00070 2.03394 R15 2.03044 -0.00006 0.00000 -0.00022 -0.00022 2.03022 R16 2.02966 0.00005 0.00000 0.00009 0.00009 2.02975 A1 1.80962 -0.00016 0.00000 -0.00237 -0.00237 1.80725 A2 2.08501 0.00010 0.00000 0.00060 0.00059 2.08560 A3 2.07319 0.00000 0.00000 0.00186 0.00185 2.07504 A4 1.76600 0.00005 0.00000 -0.00179 -0.00179 1.76422 A5 1.60080 -0.00010 0.00000 -0.00208 -0.00208 1.59872 A6 1.99933 0.00000 0.00000 0.00087 0.00086 2.00019 A7 2.12021 0.00067 0.00000 0.00612 0.00612 2.12633 A8 2.05062 -0.00031 0.00000 -0.00208 -0.00209 2.04853 A9 2.05018 -0.00031 0.00000 -0.00171 -0.00172 2.04846 A10 1.80928 -0.00014 0.00000 -0.00222 -0.00222 1.80706 A11 2.08390 0.00012 0.00000 0.00046 0.00045 2.08435 A12 2.07509 -0.00004 0.00000 0.00241 0.00240 2.07749 A13 1.76403 0.00011 0.00000 0.00019 0.00019 1.76422 A14 1.60246 -0.00022 0.00000 -0.00546 -0.00546 1.59700 A15 1.99900 0.00004 0.00000 0.00104 0.00103 2.00003 A16 1.80892 -0.00020 0.00000 -0.00291 -0.00292 1.80600 A17 1.60235 -0.00016 0.00000 -0.00456 -0.00456 1.59778 A18 1.76343 0.00012 0.00000 -0.00118 -0.00117 1.76226 A19 2.07280 -0.00001 0.00000 -0.00055 -0.00057 2.07223 A20 2.08629 0.00011 0.00000 0.00372 0.00371 2.09000 A21 1.99935 0.00002 0.00000 0.00119 0.00118 2.00053 A22 2.11797 0.00064 0.00000 0.00271 0.00269 2.12066 A23 2.05130 -0.00030 0.00000 -0.00014 -0.00014 2.05115 A24 2.05177 -0.00031 0.00000 -0.00014 -0.00015 2.05162 A25 1.80956 -0.00019 0.00000 -0.00159 -0.00159 1.80797 A26 1.60017 -0.00008 0.00000 -0.00344 -0.00344 1.59673 A27 1.76640 0.00006 0.00000 -0.00128 -0.00127 1.76512 A28 2.07156 0.00004 0.00000 0.00036 0.00035 2.07191 A29 2.08655 0.00008 0.00000 0.00204 0.00204 2.08859 A30 1.99949 -0.00001 0.00000 0.00080 0.00079 2.00028 D1 1.12189 0.00000 0.00000 0.00339 0.00338 1.12528 D2 -1.63873 -0.00005 0.00000 -0.00301 -0.00301 -1.64174 D3 3.06829 0.00001 0.00000 -0.00022 -0.00022 3.06806 D4 0.30766 -0.00004 0.00000 -0.00662 -0.00662 0.30104 D5 -0.61871 0.00022 0.00000 0.00666 0.00666 -0.61205 D6 2.90384 0.00017 0.00000 0.00026 0.00027 2.90411 D7 -0.00066 0.00001 0.00000 -0.00374 -0.00374 -0.00440 D8 -2.09676 0.00003 0.00000 -0.00282 -0.00282 -2.09958 D9 2.17139 0.00005 0.00000 -0.00268 -0.00268 2.16872 D10 -2.17087 -0.00006 0.00000 -0.00267 -0.00267 -2.17354 D11 2.01621 -0.00005 0.00000 -0.00175 -0.00175 2.01446 D12 0.00118 -0.00003 0.00000 -0.00160 -0.00161 -0.00043 D13 2.09735 -0.00005 0.00000 -0.00285 -0.00285 2.09450 D14 0.00125 -0.00003 0.00000 -0.00192 -0.00192 -0.00068 D15 -2.01378 -0.00001 0.00000 -0.00178 -0.00178 -2.01557 D16 -1.11922 -0.00002 0.00000 0.00268 0.00268 -1.11654 D17 -3.06237 -0.00012 0.00000 0.00378 0.00378 -3.05859 D18 0.62381 -0.00037 0.00000 -0.00435 -0.00435 0.61946 D19 1.64150 0.00003 0.00000 0.00899 0.00900 1.65050 D20 -0.30165 -0.00007 0.00000 0.01009 0.01010 -0.29155 D21 -2.89866 -0.00032 0.00000 0.00197 0.00197 -2.89669 D22 -0.00442 0.00001 0.00000 -0.00851 -0.00850 -0.01292 D23 2.09351 -0.00009 0.00000 -0.01096 -0.01096 2.08256 D24 -2.17465 -0.00009 0.00000 -0.01094 -0.01094 -2.18559 D25 2.16358 0.00013 0.00000 -0.00881 -0.00882 2.15476 D26 -2.02168 0.00004 0.00000 -0.01127 -0.01127 -2.03294 D27 -0.00666 0.00004 0.00000 -0.01125 -0.01125 -0.01791 D28 -2.10485 0.00014 0.00000 -0.00899 -0.00900 -2.11384 D29 -0.00691 0.00004 0.00000 -0.01145 -0.01145 -0.01836 D30 2.00810 0.00005 0.00000 -0.01143 -0.01143 1.99667 D31 1.12544 -0.00003 0.00000 0.00689 0.00690 1.13234 D32 -1.63562 -0.00006 0.00000 -0.00016 -0.00015 -1.63577 D33 -0.61645 0.00028 0.00000 0.01426 0.01426 -0.60219 D34 2.90567 0.00024 0.00000 0.00720 0.00721 2.91288 D35 3.06875 0.00003 0.00000 0.00517 0.00517 3.07392 D36 0.30769 0.00000 0.00000 -0.00188 -0.00188 0.30580 D37 -1.12326 0.00003 0.00000 -0.00140 -0.00140 -1.12466 D38 0.61601 -0.00016 0.00000 -0.00632 -0.00632 0.60969 D39 -3.07084 0.00005 0.00000 0.00032 0.00032 -3.07052 D40 1.63771 0.00006 0.00000 0.00565 0.00565 1.64336 D41 -2.90621 -0.00013 0.00000 0.00074 0.00074 -2.90548 D42 -0.30988 0.00009 0.00000 0.00737 0.00737 -0.30250 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.017740 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-1.543631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082764 0.617024 2.491851 2 6 0 0.053324 1.153005 1.740748 3 6 0 -0.631632 0.403501 0.803116 4 6 0 0.861574 -0.071351 -0.644001 5 6 0 1.994673 0.548988 -0.153039 6 6 0 2.572626 0.158172 1.040736 7 1 0 1.634580 1.250601 3.161093 8 1 0 0.022089 2.223908 1.636883 9 1 0 2.214081 1.539872 -0.511456 10 1 0 2.552173 -0.882243 1.307830 11 1 0 3.413687 0.702803 1.427620 12 1 0 1.021325 -0.410964 2.797847 13 1 0 -1.372598 0.878205 0.187109 14 1 0 -0.812960 -0.637048 0.998940 15 1 0 0.734029 -1.124230 -0.472845 16 1 0 0.399944 0.295208 -1.541872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382454 0.000000 3 C 2.415900 1.382054 0.000000 4 C 3.218128 2.799882 2.132908 0.000000 5 C 2.798508 2.778507 2.798728 1.381948 0.000000 6 C 2.129781 2.797605 3.222409 2.412202 1.382702 7 H 1.074153 2.127740 3.378365 4.101686 3.406669 8 H 2.106675 1.076381 2.106276 3.342960 3.146469 9 H 3.339368 3.144989 3.334294 2.107815 1.076315 10 H 2.410160 3.251754 3.470518 2.706532 2.119756 11 H 2.563816 3.404816 4.104168 3.377012 2.129728 12 H 1.074322 2.121435 2.715617 3.462249 3.252175 13 H 3.377699 2.126631 1.074168 2.565915 3.400382 14 H 2.719421 2.122503 1.074230 2.413157 3.258303 15 H 3.455865 3.247946 2.413933 1.074298 2.119236 16 H 4.103746 3.410506 2.564146 1.074076 2.129888 6 7 8 9 10 6 C 0.000000 7 H 2.563053 0.000000 8 H 3.335850 2.422947 0.000000 9 H 2.108779 3.729224 3.144534 0.000000 10 H 1.074346 2.970788 4.019674 3.048073 0.000000 11 H 1.074098 2.543666 3.722968 2.428941 1.808017 12 H 2.412029 1.807990 3.047764 4.022426 2.187635 13 H 4.100233 4.245748 2.420312 3.713497 4.445112 14 H 3.477975 3.772078 3.047844 4.022841 3.388164 15 H 2.704797 4.433545 4.020926 3.047866 2.556367 16 H 3.377749 4.955298 3.737264 2.429411 3.760224 11 12 13 14 15 11 H 0.000000 12 H 2.973448 0.000000 13 H 4.947540 3.769453 0.000000 14 H 4.454606 2.579105 1.807832 0.000000 15 H 3.759041 3.359868 2.980463 2.190130 0.000000 16 H 4.250490 4.440490 2.543848 2.965799 1.808103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058881 1.211536 -0.181636 2 6 0 1.389815 0.007018 0.410647 3 6 0 1.071639 -1.204318 -0.173738 4 6 0 -1.061245 -1.209501 -0.182422 5 6 0 -1.388653 -0.007158 0.415034 6 6 0 -1.070869 1.202668 -0.174203 7 1 0 1.263340 2.129717 0.336963 8 1 0 1.575304 0.011345 1.470916 9 1 0 -1.569140 -0.011904 1.476097 10 1 0 -1.102789 1.279232 -1.245342 11 1 0 -1.280285 2.118694 0.346112 12 1 0 1.084817 1.287611 -1.252947 13 1 0 1.278178 -2.115964 0.355487 14 1 0 1.104354 -1.291404 -1.243932 15 1 0 -1.085705 -1.277062 -1.254315 16 1 0 -1.265482 -2.131735 0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322129 3.7740713 2.3846879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.9468345189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000061 -0.000046 -0.001319 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602776232 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440107 0.000163601 0.000103429 2 6 -0.000384197 -0.000163377 0.000028813 3 6 -0.000441468 0.000581960 0.000888117 4 6 0.001023405 0.000108511 -0.000314063 5 6 -0.000083570 -0.000595995 -0.000195786 6 6 -0.000110988 -0.000011112 -0.000375883 7 1 -0.000166540 -0.000082401 0.000081526 8 1 0.000370311 0.000015062 -0.000342941 9 1 -0.000132302 0.000076733 0.000165586 10 1 0.000043211 0.000025788 -0.000005994 11 1 -0.000018701 0.000010641 -0.000213030 12 1 -0.000057712 -0.000036973 -0.000149522 13 1 -0.000162966 -0.000133563 0.000222336 14 1 0.000429209 -0.000077760 0.000011758 15 1 -0.000066474 0.000002518 0.000035650 16 1 0.000198887 0.000116367 0.000060005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023405 RMS 0.000296145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821439 RMS 0.000182430 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21949 0.00289 0.01323 0.01818 0.02181 Eigenvalues --- 0.03008 0.04148 0.05015 0.05322 0.06015 Eigenvalues --- 0.06277 0.06473 0.06641 0.06679 0.07075 Eigenvalues --- 0.07713 0.07914 0.08241 0.08293 0.08709 Eigenvalues --- 0.09917 0.10228 0.14857 0.14981 0.15242 Eigenvalues --- 0.15913 0.19290 0.23682 0.36028 0.36029 Eigenvalues --- 0.36029 0.36054 0.36058 0.36058 0.36070 Eigenvalues --- 0.36157 0.36365 0.37233 0.39304 0.39918 Eigenvalues --- 0.42509 0.458831000.000001000.000001000.00000 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 R10 R13 R1 1 0.59172 -0.56291 -0.18252 0.18147 0.17680 R5 D36 D20 D39 D3 1 -0.17072 -0.13095 0.12787 -0.12472 0.12463 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.17680 0.00041 -0.21949 2 R2 -0.57919 -0.56291 -0.00003 0.00289 3 R3 0.00418 -0.00116 0.00002 0.01323 4 R4 0.00347 -0.00143 0.00027 0.01818 5 R5 -0.06464 -0.17072 -0.00001 0.02181 6 R6 -0.00001 0.01695 0.00036 0.03008 7 R7 0.58001 0.59172 0.00004 0.04148 8 R8 -0.00417 -0.00315 -0.00011 0.05015 9 R9 -0.00346 -0.00068 -0.00005 0.05322 10 R10 -0.06430 -0.18252 0.00007 0.06015 11 R11 -0.00346 -0.00072 0.00003 0.06277 12 R12 -0.00417 -0.00337 -0.00003 0.06473 13 R13 0.06446 0.18147 0.00003 0.06641 14 R14 0.00001 0.02105 -0.00009 0.06679 15 R15 0.00347 -0.00192 0.00010 0.07075 16 R16 0.00419 -0.00174 0.00007 0.07713 17 A1 0.10808 0.10417 -0.00007 0.07914 18 A2 -0.04663 -0.02866 -0.00007 0.08241 19 A3 -0.02083 -0.03119 -0.00002 0.08293 20 A4 0.04658 -0.00311 0.00003 0.08709 21 A5 0.00883 0.03310 0.00001 0.09917 22 A6 -0.01858 -0.01103 0.00017 0.10228 23 A7 0.00051 -0.04141 0.00051 0.14857 24 A8 -0.00998 0.02520 0.00005 0.14981 25 A9 0.00954 0.01553 0.00072 0.15242 26 A10 -0.10854 -0.10059 -0.00006 0.15913 27 A11 0.04628 0.04229 0.00001 0.19290 28 A12 0.02089 0.02122 0.00008 0.23682 29 A13 -0.04654 -0.03341 0.00000 0.36028 30 A14 -0.00828 -0.00363 0.00001 0.36029 31 A15 0.01849 0.00865 0.00001 0.36029 32 A16 -0.10839 -0.08897 -0.00004 0.36054 33 A17 -0.00880 0.00121 0.00001 0.36058 34 A18 -0.04601 -0.03613 0.00001 0.36058 35 A19 0.02070 0.01684 -0.00014 0.36070 36 A20 0.04617 0.03983 -0.00004 0.36157 37 A21 0.01844 0.00808 0.00004 0.36365 38 A22 -0.00040 -0.04186 0.00003 0.37233 39 A23 0.01015 0.02273 -0.00031 0.39304 40 A24 -0.00963 0.02168 0.00007 0.39918 41 A25 0.10766 0.09534 0.00010 0.42509 42 A26 0.00959 0.04148 -0.00124 0.45883 43 A27 0.04613 0.00677 0.000001000.00000 44 A28 -0.02113 -0.02858 0.000001000.00000 45 A29 -0.04630 -0.03365 0.000001000.00000 46 A30 -0.01862 -0.01293 0.000001000.00000 47 D1 0.05480 0.06919 0.000001000.00000 48 D2 0.05264 0.06725 0.000001000.00000 49 D3 0.16622 0.12463 0.000001000.00000 50 D4 0.16406 0.12269 0.000001000.00000 51 D5 -0.01355 -0.02222 0.000001000.00000 52 D6 -0.01572 -0.02416 0.000001000.00000 53 D7 -0.00058 -0.00258 0.000001000.00000 54 D8 0.00035 -0.00117 0.000001000.00000 55 D9 0.01161 0.00173 0.000001000.00000 56 D10 -0.01227 -0.01142 0.000001000.00000 57 D11 -0.01134 -0.01001 0.000001000.00000 58 D12 -0.00008 -0.00711 0.000001000.00000 59 D13 -0.00101 -0.00733 0.000001000.00000 60 D14 -0.00008 -0.00592 0.000001000.00000 61 D15 0.01118 -0.00302 0.000001000.00000 62 D16 0.05390 0.03231 0.000001000.00000 63 D17 0.16552 0.12397 0.000001000.00000 64 D18 -0.01438 -0.02551 0.000001000.00000 65 D19 0.05209 0.03622 0.000001000.00000 66 D20 0.16371 0.12787 0.000001000.00000 67 D21 -0.01619 -0.02160 0.000001000.00000 68 D22 0.00022 -0.00126 0.000001000.00000 69 D23 0.00081 0.00154 0.000001000.00000 70 D24 0.01211 0.00569 0.000001000.00000 71 D25 -0.01190 -0.00904 0.000001000.00000 72 D26 -0.01131 -0.00625 0.000001000.00000 73 D27 -0.00001 -0.00210 0.000001000.00000 74 D28 -0.00051 -0.00507 0.000001000.00000 75 D29 0.00008 -0.00228 0.000001000.00000 76 D30 0.01138 0.00187 0.000001000.00000 77 D31 -0.05383 -0.02927 0.000001000.00000 78 D32 -0.05223 -0.04213 0.000001000.00000 79 D33 0.01423 0.01663 0.000001000.00000 80 D34 0.01583 0.00378 0.000001000.00000 81 D35 -0.16566 -0.11810 0.000001000.00000 82 D36 -0.16406 -0.13095 0.000001000.00000 83 D37 -0.05532 -0.06512 0.000001000.00000 84 D38 0.01305 0.03132 0.000001000.00000 85 D39 -0.16665 -0.12472 0.000001000.00000 86 D40 -0.05287 -0.05205 0.000001000.00000 87 D41 0.01550 0.04439 0.000001000.00000 88 D42 -0.16421 -0.11165 0.000001000.00000 RFO step: Lambda0=7.614491209D-07 Lambda=-1.87730194D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231836 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61246 -0.00039 0.00000 -0.00137 -0.00137 2.61109 R2 4.02470 0.00041 0.00000 0.00856 0.00856 4.03326 R3 2.02986 -0.00008 0.00000 -0.00030 -0.00030 2.02955 R4 2.03017 0.00000 0.00000 -0.00007 -0.00007 2.03011 R5 2.61170 -0.00067 0.00000 -0.00077 -0.00077 2.61093 R6 2.03407 0.00004 0.00000 0.00033 0.00033 2.03440 R7 4.03061 0.00082 0.00000 0.00568 0.00568 4.03629 R8 2.02988 -0.00007 0.00000 -0.00029 -0.00029 2.02960 R9 2.03000 0.00001 0.00000 -0.00007 -0.00007 2.02993 R10 2.61150 -0.00079 0.00000 -0.00106 -0.00106 2.61044 R11 2.03013 0.00001 0.00000 -0.00004 -0.00004 2.03009 R12 2.02971 -0.00010 0.00000 -0.00033 -0.00033 2.02938 R13 2.61293 -0.00047 0.00000 -0.00148 -0.00148 2.61145 R14 2.03394 -0.00001 0.00000 0.00030 0.00030 2.03424 R15 2.03022 -0.00003 0.00000 -0.00012 -0.00012 2.03010 R16 2.02975 -0.00009 0.00000 -0.00029 -0.00029 2.02946 A1 1.80725 0.00007 0.00000 -0.00145 -0.00145 1.80580 A2 2.08560 -0.00004 0.00000 0.00046 0.00046 2.08606 A3 2.07504 -0.00004 0.00000 0.00021 0.00021 2.07525 A4 1.76422 0.00004 0.00000 -0.00153 -0.00153 1.76269 A5 1.59872 -0.00002 0.00000 0.00001 0.00001 1.59873 A6 2.00019 0.00004 0.00000 0.00092 0.00092 2.00111 A7 2.12633 -0.00023 0.00000 -0.00184 -0.00184 2.12449 A8 2.04853 0.00010 0.00000 0.00061 0.00061 2.04914 A9 2.04846 0.00010 0.00000 0.00092 0.00092 2.04938 A10 1.80706 0.00001 0.00000 -0.00068 -0.00068 1.80638 A11 2.08435 -0.00002 0.00000 0.00003 0.00003 2.08438 A12 2.07749 -0.00003 0.00000 0.00044 0.00044 2.07794 A13 1.76422 0.00011 0.00000 -0.00037 -0.00037 1.76385 A14 1.59700 -0.00013 0.00000 -0.00167 -0.00167 1.59533 A15 2.00003 0.00007 0.00000 0.00094 0.00094 2.00097 A16 1.80600 0.00005 0.00000 -0.00078 -0.00078 1.80522 A17 1.59778 -0.00005 0.00000 -0.00052 -0.00052 1.59726 A18 1.76226 0.00005 0.00000 -0.00120 -0.00120 1.76106 A19 2.07223 -0.00003 0.00000 0.00004 0.00004 2.07227 A20 2.09000 -0.00005 0.00000 0.00032 0.00032 2.09032 A21 2.00053 0.00006 0.00000 0.00095 0.00095 2.00148 A22 2.12066 -0.00017 0.00000 -0.00152 -0.00152 2.11914 A23 2.05115 0.00010 0.00000 0.00078 0.00078 2.05193 A24 2.05162 0.00004 0.00000 0.00026 0.00026 2.05188 A25 1.80797 0.00009 0.00000 -0.00104 -0.00104 1.80693 A26 1.59673 0.00001 0.00000 -0.00002 -0.00002 1.59672 A27 1.76512 0.00004 0.00000 -0.00111 -0.00111 1.76402 A28 2.07191 -0.00001 0.00000 0.00055 0.00055 2.07246 A29 2.08859 -0.00010 0.00000 -0.00019 -0.00019 2.08840 A30 2.00028 0.00004 0.00000 0.00083 0.00082 2.00111 D1 1.12528 0.00002 0.00000 0.00390 0.00390 1.12918 D2 -1.64174 0.00010 0.00000 0.00460 0.00460 -1.63715 D3 3.06806 0.00010 0.00000 0.00120 0.00120 3.06926 D4 0.30104 0.00018 0.00000 0.00190 0.00190 0.30294 D5 -0.61205 0.00002 0.00000 0.00469 0.00469 -0.60736 D6 2.90411 0.00009 0.00000 0.00539 0.00539 2.90950 D7 -0.00440 -0.00001 0.00000 -0.00188 -0.00188 -0.00628 D8 -2.09958 -0.00002 0.00000 -0.00227 -0.00227 -2.10185 D9 2.16872 -0.00006 0.00000 -0.00298 -0.00298 2.16574 D10 -2.17354 0.00000 0.00000 -0.00115 -0.00115 -2.17470 D11 2.01446 -0.00002 0.00000 -0.00154 -0.00155 2.01292 D12 -0.00043 -0.00006 0.00000 -0.00225 -0.00225 -0.00268 D13 2.09450 -0.00004 0.00000 -0.00191 -0.00191 2.09259 D14 -0.00068 -0.00005 0.00000 -0.00230 -0.00230 -0.00298 D15 -2.01557 -0.00010 0.00000 -0.00301 -0.00301 -2.01857 D16 -1.11654 -0.00003 0.00000 -0.00269 -0.00269 -1.11923 D17 -3.05859 -0.00015 0.00000 -0.00177 -0.00177 -3.06036 D18 0.61946 -0.00019 0.00000 -0.00494 -0.00494 0.61452 D19 1.65050 -0.00010 0.00000 -0.00345 -0.00345 1.64705 D20 -0.29155 -0.00023 0.00000 -0.00254 -0.00254 -0.29409 D21 -2.89669 -0.00026 0.00000 -0.00571 -0.00571 -2.90240 D22 -0.01292 0.00006 0.00000 -0.00132 -0.00132 -0.01424 D23 2.08256 0.00002 0.00000 -0.00157 -0.00157 2.08099 D24 -2.18559 0.00008 0.00000 -0.00085 -0.00085 -2.18644 D25 2.15476 0.00008 0.00000 -0.00171 -0.00171 2.15305 D26 -2.03294 0.00004 0.00000 -0.00196 -0.00196 -2.03490 D27 -0.01791 0.00010 0.00000 -0.00124 -0.00124 -0.01915 D28 -2.11384 0.00013 0.00000 -0.00118 -0.00118 -2.11502 D29 -0.01836 0.00009 0.00000 -0.00142 -0.00142 -0.01978 D30 1.99667 0.00015 0.00000 -0.00071 -0.00071 1.99597 D31 1.13234 -0.00005 0.00000 0.00357 0.00357 1.13591 D32 -1.63577 0.00003 0.00000 0.00495 0.00494 -1.63083 D33 -0.60219 0.00000 0.00000 0.00464 0.00464 -0.59755 D34 2.91288 0.00008 0.00000 0.00601 0.00601 2.91889 D35 3.07392 0.00002 0.00000 0.00168 0.00168 3.07560 D36 0.30580 0.00010 0.00000 0.00305 0.00305 0.30885 D37 -1.12466 -0.00001 0.00000 -0.00184 -0.00184 -1.12651 D38 0.60969 0.00006 0.00000 -0.00230 -0.00230 0.60739 D39 -3.07052 -0.00008 0.00000 0.00036 0.00036 -3.07016 D40 1.64336 -0.00008 0.00000 -0.00311 -0.00311 1.64025 D41 -2.90548 -0.00001 0.00000 -0.00356 -0.00356 -2.90904 D42 -0.30250 -0.00014 0.00000 -0.00090 -0.00090 -0.30341 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.007776 0.001800 NO RMS Displacement 0.002319 0.001200 NO Predicted change in Energy=-9.006574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080074 0.616334 2.492696 2 6 0 0.053368 1.154606 1.740821 3 6 0 -0.632105 0.404450 0.804693 4 6 0 0.863309 -0.072554 -0.643868 5 6 0 1.994935 0.549874 -0.153734 6 6 0 2.573499 0.157913 1.038460 7 1 0 1.633244 1.248163 3.162217 8 1 0 0.025711 2.225554 1.634607 9 1 0 2.211382 1.542406 -0.509857 10 1 0 2.553388 -0.882600 1.304946 11 1 0 3.413304 0.703535 1.426243 12 1 0 1.017210 -0.412210 2.796399 13 1 0 -1.372516 0.878759 0.187982 14 1 0 -0.812077 -0.636304 1.000470 15 1 0 0.736546 -1.125072 -0.470063 16 1 0 0.400408 0.292595 -1.541451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381730 0.000000 3 C 2.413671 1.381645 0.000000 4 C 3.218632 2.801547 2.135914 0.000000 5 C 2.800889 2.779338 2.800191 1.381385 0.000000 6 C 2.134308 2.799601 3.223558 2.409998 1.381917 7 H 1.073994 2.127235 3.376622 4.101631 3.407926 8 H 2.106558 1.076558 2.106632 3.342802 3.143869 9 H 3.339580 3.142127 3.332927 2.107926 1.076472 10 H 2.414169 3.254274 3.471904 2.703779 2.119339 11 H 2.566883 3.404643 4.103792 3.374929 2.128781 12 H 1.074286 2.120884 2.711839 3.460418 3.253434 13 H 3.375762 2.126157 1.074016 2.568246 3.400685 14 H 2.715893 2.122374 1.074191 2.414245 3.258607 15 H 3.453758 3.248333 2.416122 1.074277 2.118737 16 H 4.103790 3.411276 2.565733 1.073902 2.129429 6 7 8 9 10 6 C 0.000000 7 H 2.565749 0.000000 8 H 3.334930 2.423437 0.000000 9 H 2.108373 3.728934 3.137289 0.000000 10 H 1.074284 2.972587 4.019758 3.048136 0.000000 11 H 1.073942 2.545356 3.719643 2.428333 1.808312 12 H 2.416076 1.808358 3.048053 4.022176 2.192155 13 H 4.100483 4.244658 2.421078 3.711028 4.445528 14 H 3.477692 3.768814 3.048647 4.021090 3.388174 15 H 2.701126 4.430549 4.020151 3.048304 2.551542 16 H 3.375856 4.955551 3.736854 2.430193 3.757444 11 12 13 14 15 11 H 0.000000 12 H 2.977160 0.000000 13 H 4.946520 3.765798 0.000000 14 H 4.453122 2.573300 1.808216 0.000000 15 H 3.755637 3.355103 2.982701 2.190798 0.000000 16 H 4.248955 4.437808 2.545149 2.965524 1.808491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060597 1.210682 -0.182977 2 6 0 1.390197 0.007912 0.411906 3 6 0 1.073754 -1.202934 -0.173463 4 6 0 -1.062128 -1.208745 -0.183503 5 6 0 -1.389092 -0.007982 0.416072 6 6 0 -1.073671 1.201207 -0.173900 7 1 0 1.263547 2.129943 0.333971 8 1 0 1.571698 0.013198 1.473041 9 1 0 -1.565476 -0.013144 1.477982 10 1 0 -1.106409 1.277569 -1.244966 11 1 0 -1.281743 2.116971 0.347094 12 1 0 1.085716 1.284109 -1.254456 13 1 0 1.279809 -2.114630 0.355557 14 1 0 1.105370 -1.289094 -1.243726 15 1 0 -1.085343 -1.273864 -1.255553 16 1 0 -1.265112 -2.131901 0.326249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371832 3.7667153 2.3841400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.9346614678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000021 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602787003 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048710 0.000237495 0.000291804 2 6 -0.000156136 -0.000167910 -0.000128725 3 6 -0.000476331 0.000509606 0.000218524 4 6 0.000309638 0.000153886 -0.000461627 5 6 -0.000213705 -0.000310708 0.000004711 6 6 0.000221966 0.000101928 0.000115546 7 1 -0.000059429 -0.000083772 0.000159652 8 1 0.000193173 -0.000143805 -0.000196123 9 1 -0.000056273 -0.000132634 0.000045430 10 1 0.000011054 0.000017651 0.000071402 11 1 0.000074287 -0.000006656 -0.000078683 12 1 -0.000004066 -0.000043213 -0.000136122 13 1 -0.000243995 -0.000179156 0.000102638 14 1 0.000291974 -0.000025352 0.000107353 15 1 -0.000038047 -0.000013548 -0.000075194 16 1 0.000097179 0.000086188 -0.000040586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509606 RMS 0.000188951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473680 RMS 0.000107053 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21843 0.00373 0.01452 0.01573 0.02182 Eigenvalues --- 0.02602 0.04150 0.04992 0.05316 0.06120 Eigenvalues --- 0.06279 0.06483 0.06656 0.06696 0.07102 Eigenvalues --- 0.07699 0.07912 0.08288 0.08290 0.08705 Eigenvalues --- 0.09909 0.10285 0.14851 0.14972 0.15256 Eigenvalues --- 0.15898 0.19271 0.24019 0.36028 0.36029 Eigenvalues --- 0.36029 0.36054 0.36058 0.36058 0.36078 Eigenvalues --- 0.36164 0.36365 0.37277 0.39343 0.39963 Eigenvalues --- 0.42509 0.462071000.000001000.000001000.00000 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 R10 R13 R1 1 0.60276 -0.54848 -0.18366 0.17982 0.17509 R5 D3 D36 D20 D4 1 -0.17166 0.12805 -0.12619 0.12578 0.12519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.17509 0.00027 -0.21843 2 R2 -0.57925 -0.54848 -0.00012 0.00373 3 R3 0.00418 -0.00159 -0.00022 0.01452 4 R4 0.00347 -0.00170 -0.00014 0.01573 5 R5 -0.06469 -0.17166 -0.00001 0.02182 6 R6 -0.00001 0.01740 -0.00019 0.02602 7 R7 0.57970 0.60276 0.00000 0.04150 8 R8 -0.00417 -0.00367 -0.00004 0.04992 9 R9 -0.00346 -0.00113 -0.00002 0.05316 10 R10 -0.06435 -0.18366 -0.00006 0.06120 11 R11 -0.00346 -0.00107 0.00002 0.06279 12 R12 -0.00417 -0.00391 0.00005 0.06483 13 R13 0.06448 0.17982 -0.00005 0.06656 14 R14 0.00001 0.02153 -0.00006 0.06696 15 R15 0.00347 -0.00217 -0.00007 0.07102 16 R16 0.00418 -0.00215 0.00004 0.07699 17 A1 0.10824 0.10027 -0.00002 0.07912 18 A2 -0.04637 -0.02683 0.00008 0.08288 19 A3 -0.02065 -0.03057 -0.00001 0.08290 20 A4 0.04644 -0.00733 0.00003 0.08705 21 A5 0.00878 0.03410 0.00000 0.09909 22 A6 -0.01847 -0.00926 -0.00005 0.10285 23 A7 0.00057 -0.04428 0.00016 0.14851 24 A8 -0.01007 0.02622 0.00005 0.14972 25 A9 0.00954 0.01754 0.00024 0.15256 26 A10 -0.10841 -0.10338 0.00002 0.15898 27 A11 0.04609 0.04377 -0.00002 0.19271 28 A12 0.02070 0.02174 0.00072 0.24019 29 A13 -0.04642 -0.03534 -0.00001 0.36028 30 A14 -0.00851 -0.00765 0.00000 0.36029 31 A15 0.01835 0.01072 0.00001 0.36029 32 A16 -0.10829 -0.09241 0.00001 0.36054 33 A17 -0.00900 -0.00024 0.00000 0.36058 34 A18 -0.04591 -0.03909 -0.00001 0.36058 35 A19 0.02054 0.01612 0.00004 0.36078 36 A20 0.04599 0.04222 0.00000 0.36164 37 A21 0.01833 0.01008 0.00000 0.36365 38 A22 -0.00051 -0.04470 -0.00028 0.37277 39 A23 0.01022 0.02469 0.00000 0.39343 40 A24 -0.00964 0.02263 0.00029 0.39963 41 A25 0.10781 0.09216 0.00016 0.42509 42 A26 0.00952 0.04264 0.00002 0.46207 43 A27 0.04603 0.00358 0.000001000.00000 44 A28 -0.02103 -0.02785 0.000001000.00000 45 A29 -0.04607 -0.03270 0.000001000.00000 46 A30 -0.01853 -0.01146 0.000001000.00000 47 D1 0.05470 0.07976 0.000001000.00000 48 D2 0.05266 0.07690 0.000001000.00000 49 D3 0.16615 0.12805 0.000001000.00000 50 D4 0.16411 0.12519 0.000001000.00000 51 D5 -0.01375 -0.01073 0.000001000.00000 52 D6 -0.01579 -0.01359 0.000001000.00000 53 D7 -0.00063 -0.00714 0.000001000.00000 54 D8 0.00026 -0.00621 0.000001000.00000 55 D9 0.01148 -0.00465 0.000001000.00000 56 D10 -0.01217 -0.01437 0.000001000.00000 57 D11 -0.01128 -0.01344 0.000001000.00000 58 D12 -0.00006 -0.01188 0.000001000.00000 59 D13 -0.00096 -0.01176 0.000001000.00000 60 D14 -0.00008 -0.01082 0.000001000.00000 61 D15 0.01114 -0.00927 0.000001000.00000 62 D16 0.05440 0.02589 0.000001000.00000 63 D17 0.16584 0.12115 0.000001000.00000 64 D18 -0.01413 -0.03825 0.000001000.00000 65 D19 0.05244 0.03052 0.000001000.00000 66 D20 0.16388 0.12578 0.000001000.00000 67 D21 -0.01610 -0.03362 0.000001000.00000 68 D22 0.00031 -0.00532 0.000001000.00000 69 D23 0.00082 -0.00419 0.000001000.00000 70 D24 0.01202 0.00135 0.000001000.00000 71 D25 -0.01176 -0.01326 0.000001000.00000 72 D26 -0.01125 -0.01213 0.000001000.00000 73 D27 -0.00004 -0.00659 0.000001000.00000 74 D28 -0.00045 -0.00826 0.000001000.00000 75 D29 0.00006 -0.00713 0.000001000.00000 76 D30 0.01126 -0.00159 0.000001000.00000 77 D31 -0.05427 -0.01916 0.000001000.00000 78 D32 -0.05252 -0.03241 0.000001000.00000 79 D33 0.01400 0.03074 0.000001000.00000 80 D34 0.01575 0.01749 0.000001000.00000 81 D35 -0.16597 -0.11294 0.000001000.00000 82 D36 -0.16422 -0.12619 0.000001000.00000 83 D37 -0.05525 -0.07128 0.000001000.00000 84 D38 0.01323 0.02497 0.000001000.00000 85 D39 -0.16656 -0.12503 0.000001000.00000 86 D40 -0.05292 -0.05761 0.000001000.00000 87 D41 0.01557 0.03864 0.000001000.00000 88 D42 -0.16423 -0.11136 0.000001000.00000 RFO step: Lambda0=3.422215291D-07 Lambda=-1.32065786D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349749 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00016 0.00000 -0.00023 -0.00023 2.61086 R2 4.03326 0.00012 0.00000 0.00914 0.00914 4.04240 R3 2.02955 0.00002 0.00000 0.00000 0.00000 2.02956 R4 2.03011 0.00000 0.00000 0.00002 0.00002 2.03012 R5 2.61093 -0.00011 0.00000 0.00022 0.00022 2.61115 R6 2.03440 -0.00013 0.00000 -0.00041 -0.00041 2.03399 R7 4.03629 0.00047 0.00000 0.00652 0.00652 4.04281 R8 2.02960 0.00003 0.00000 0.00009 0.00009 2.02968 R9 2.02993 0.00000 0.00000 -0.00003 -0.00003 2.02989 R10 2.61044 -0.00011 0.00000 0.00015 0.00015 2.61059 R11 2.03009 0.00001 0.00000 0.00004 0.00004 2.03013 R12 2.02938 0.00002 0.00000 0.00003 0.00003 2.02941 R13 2.61145 0.00020 0.00000 0.00024 0.00024 2.61169 R14 2.03424 -0.00015 0.00000 -0.00043 -0.00043 2.03381 R15 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R16 2.02946 0.00003 0.00000 0.00005 0.00005 2.02951 A1 1.80580 -0.00005 0.00000 -0.00308 -0.00309 1.80271 A2 2.08606 0.00003 0.00000 0.00249 0.00249 2.08855 A3 2.07525 -0.00003 0.00000 -0.00031 -0.00032 2.07493 A4 1.76269 0.00008 0.00000 -0.00150 -0.00150 1.76119 A5 1.59873 -0.00003 0.00000 -0.00197 -0.00197 1.59676 A6 2.00111 -0.00001 0.00000 0.00115 0.00114 2.00225 A7 2.12449 0.00031 0.00000 0.00168 0.00167 2.12616 A8 2.04914 -0.00013 0.00000 -0.00052 -0.00052 2.04862 A9 2.04938 -0.00017 0.00000 -0.00082 -0.00082 2.04856 A10 1.80638 -0.00010 0.00000 -0.00210 -0.00210 1.80427 A11 2.08438 0.00006 0.00000 0.00153 0.00153 2.08591 A12 2.07794 -0.00008 0.00000 -0.00079 -0.00080 2.07714 A13 1.76385 0.00014 0.00000 0.00129 0.00129 1.76514 A14 1.59533 -0.00003 0.00000 -0.00211 -0.00211 1.59322 A15 2.00097 0.00001 0.00000 0.00071 0.00071 2.00168 A16 1.80522 -0.00009 0.00000 -0.00240 -0.00240 1.80283 A17 1.59726 0.00001 0.00000 -0.00040 -0.00040 1.59686 A18 1.76106 0.00012 0.00000 -0.00045 -0.00045 1.76061 A19 2.07227 -0.00004 0.00000 -0.00010 -0.00010 2.07217 A20 2.09032 0.00002 0.00000 0.00098 0.00097 2.09129 A21 2.00148 0.00000 0.00000 0.00081 0.00081 2.00230 A22 2.11914 0.00034 0.00000 0.00312 0.00312 2.12226 A23 2.05193 -0.00017 0.00000 -0.00166 -0.00166 2.05027 A24 2.05188 -0.00016 0.00000 -0.00134 -0.00134 2.05054 A25 1.80693 -0.00006 0.00000 -0.00241 -0.00242 1.80451 A26 1.59672 -0.00002 0.00000 -0.00281 -0.00281 1.59391 A27 1.76402 0.00010 0.00000 -0.00068 -0.00068 1.76334 A28 2.07246 0.00002 0.00000 0.00189 0.00188 2.07434 A29 2.08840 -0.00001 0.00000 0.00023 0.00023 2.08863 A30 2.00111 -0.00002 0.00000 0.00097 0.00097 2.00207 D1 1.12918 0.00000 0.00000 0.00692 0.00692 1.13610 D2 -1.63715 0.00001 0.00000 0.00611 0.00611 -1.63103 D3 3.06926 0.00009 0.00000 0.00408 0.00407 3.07333 D4 0.30294 0.00010 0.00000 0.00327 0.00327 0.30620 D5 -0.60736 0.00008 0.00000 0.01121 0.01122 -0.59615 D6 2.90950 0.00009 0.00000 0.01041 0.01041 2.91991 D7 -0.00628 0.00001 0.00000 -0.00534 -0.00534 -0.01162 D8 -2.10185 0.00000 0.00000 -0.00607 -0.00608 -2.10792 D9 2.16574 0.00001 0.00000 -0.00634 -0.00634 2.15940 D10 -2.17470 -0.00005 0.00000 -0.00623 -0.00623 -2.18093 D11 2.01292 -0.00006 0.00000 -0.00696 -0.00697 2.00595 D12 -0.00268 -0.00005 0.00000 -0.00723 -0.00723 -0.00991 D13 2.09259 -0.00004 0.00000 -0.00677 -0.00677 2.08582 D14 -0.00298 -0.00005 0.00000 -0.00751 -0.00751 -0.01048 D15 -2.01857 -0.00004 0.00000 -0.00778 -0.00778 -2.02635 D16 -1.11923 0.00000 0.00000 -0.00331 -0.00331 -1.12254 D17 -3.06036 -0.00013 0.00000 -0.00417 -0.00417 -3.06454 D18 0.61452 -0.00012 0.00000 -0.00735 -0.00735 0.60717 D19 1.64705 -0.00001 0.00000 -0.00244 -0.00244 1.64460 D20 -0.29409 -0.00014 0.00000 -0.00330 -0.00330 -0.29739 D21 -2.90240 -0.00013 0.00000 -0.00648 -0.00648 -2.90888 D22 -0.01424 0.00005 0.00000 -0.00289 -0.00289 -0.01713 D23 2.08099 0.00000 0.00000 -0.00351 -0.00351 2.07749 D24 -2.18644 0.00002 0.00000 -0.00282 -0.00282 -2.18926 D25 2.15305 0.00014 0.00000 -0.00149 -0.00149 2.15155 D26 -2.03490 0.00009 0.00000 -0.00211 -0.00211 -2.03701 D27 -0.01915 0.00011 0.00000 -0.00142 -0.00142 -0.02058 D28 -2.11502 0.00016 0.00000 -0.00109 -0.00109 -2.11611 D29 -0.01978 0.00011 0.00000 -0.00171 -0.00171 -0.02150 D30 1.99597 0.00013 0.00000 -0.00102 -0.00102 1.99494 D31 1.13591 -0.00007 0.00000 0.00467 0.00467 1.14058 D32 -1.63083 -0.00008 0.00000 0.00462 0.00462 -1.62621 D33 -0.59755 -0.00002 0.00000 0.00660 0.00660 -0.59095 D34 2.91889 -0.00002 0.00000 0.00655 0.00655 2.92544 D35 3.07560 0.00002 0.00000 0.00288 0.00288 3.07847 D36 0.30885 0.00002 0.00000 0.00282 0.00282 0.31168 D37 -1.12651 0.00002 0.00000 -0.00055 -0.00055 -1.12706 D38 0.60739 -0.00003 0.00000 -0.00470 -0.00470 0.60269 D39 -3.07016 -0.00005 0.00000 0.00189 0.00189 -3.06827 D40 1.64025 0.00002 0.00000 -0.00056 -0.00056 1.63968 D41 -2.90904 -0.00003 0.00000 -0.00471 -0.00471 -2.91376 D42 -0.30341 -0.00005 0.00000 0.00188 0.00188 -0.30153 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.012449 0.001800 NO RMS Displacement 0.003500 0.001200 NO Predicted change in Energy=-6.442258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078168 0.614737 2.494771 2 6 0 0.054937 1.155132 1.739915 3 6 0 -0.634135 0.406794 0.804805 4 6 0 0.863625 -0.074692 -0.644939 5 6 0 1.993810 0.549407 -0.153381 6 6 0 2.576445 0.159137 1.037533 7 1 0 1.632395 1.243374 3.166422 8 1 0 0.032298 2.225719 1.631118 9 1 0 2.206346 1.542994 -0.508226 10 1 0 2.558159 -0.880553 1.307336 11 1 0 3.413800 0.708831 1.424938 12 1 0 1.014934 -0.415457 2.792780 13 1 0 -1.374417 0.881756 0.188361 14 1 0 -0.813834 -0.634028 1.000373 15 1 0 0.736530 -1.126698 -0.468172 16 1 0 0.400616 0.288999 -1.543076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381606 0.000000 3 C 2.414789 1.381761 0.000000 4 C 3.221665 2.802494 2.139363 0.000000 5 C 2.802745 2.776815 2.800813 1.381466 0.000000 6 C 2.139146 2.800598 3.228517 2.412290 1.382046 7 H 1.073995 2.128633 3.378499 4.105457 3.410762 8 H 2.105944 1.076339 2.106043 3.341172 3.137194 9 H 3.339526 3.135783 3.329165 2.106774 1.076244 10 H 2.415836 3.255342 3.478583 2.707811 2.120606 11 H 2.570715 3.402992 4.106284 3.376639 2.129055 12 H 1.074295 2.120582 2.710640 3.457880 3.251004 13 H 3.377277 2.127230 1.074062 2.572550 3.401793 14 H 2.715200 2.121975 1.074173 2.415321 3.257995 15 H 3.453744 3.247610 2.418841 1.074299 2.118768 16 H 4.107236 3.412875 2.568489 1.073917 2.130101 6 7 8 9 10 6 C 0.000000 7 H 2.568845 0.000000 8 H 3.331034 2.425380 0.000000 9 H 2.107464 3.731250 3.125602 0.000000 10 H 1.074283 2.970572 4.016681 3.048543 0.000000 11 H 1.073969 2.547922 3.711874 2.427116 1.808893 12 H 2.418547 1.809029 3.048088 4.018910 2.191894 13 H 4.105190 4.247415 2.422113 3.707335 4.452302 14 H 3.482023 3.768347 3.048267 4.017061 3.394899 15 H 2.702926 4.430585 4.017669 3.047822 2.555651 16 H 3.377964 4.960593 3.736583 2.429831 3.761342 11 12 13 14 15 11 H 0.000000 12 H 2.981539 0.000000 13 H 4.948338 3.764938 0.000000 14 H 4.456054 2.569998 1.808650 0.000000 15 H 3.757766 3.349206 2.986808 2.191570 0.000000 16 H 4.250252 4.435459 2.549506 2.965805 1.808993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060710 1.212719 -0.185043 2 6 0 1.388621 0.011028 0.412661 3 6 0 1.078030 -1.201971 -0.171657 4 6 0 -1.061267 -1.211396 -0.185419 5 6 0 -1.388104 -0.011201 0.415546 6 6 0 -1.078363 1.200796 -0.171969 7 1 0 1.261968 2.134225 0.328559 8 1 0 1.564834 0.018176 1.474453 9 1 0 -1.560551 -0.018617 1.477858 10 1 0 -1.110186 1.280957 -1.242784 11 1 0 -1.285760 2.114473 0.352997 12 1 0 1.081662 1.281937 -1.256901 13 1 0 1.286073 -2.113020 0.357794 14 1 0 1.109381 -1.287868 -1.241931 15 1 0 -1.082092 -1.274496 -1.257661 16 1 0 -1.263094 -2.135612 0.322900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320407 3.7633917 2.3816065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8543229013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000040 -0.000944 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602789702 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167487 0.000081236 -0.000338591 2 6 -0.000178535 -0.000121604 0.000209819 3 6 0.000192330 0.000146148 0.000166310 4 6 0.000216293 0.000117109 0.000200457 5 6 0.000117448 -0.000410272 0.000144656 6 6 -0.000391048 0.000161966 -0.000211732 7 1 -0.000138666 -0.000027876 0.000017111 8 1 0.000009408 0.000058947 0.000014363 9 1 0.000145643 -0.000004592 -0.000123230 10 1 0.000096735 0.000035186 -0.000084091 11 1 0.000038668 -0.000061824 -0.000140946 12 1 -0.000074562 0.000054154 0.000069165 13 1 -0.000057958 -0.000131777 0.000101416 14 1 0.000064677 0.000008560 0.000154306 15 1 -0.000017644 -0.000028821 -0.000218395 16 1 0.000144700 0.000123461 0.000039382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410272 RMS 0.000152476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472501 RMS 0.000116760 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21625 0.00476 0.01444 0.01734 0.02179 Eigenvalues --- 0.02654 0.04136 0.04990 0.05309 0.06101 Eigenvalues --- 0.06290 0.06487 0.06617 0.06655 0.07179 Eigenvalues --- 0.07691 0.07912 0.08282 0.08296 0.08706 Eigenvalues --- 0.09894 0.10316 0.14685 0.14977 0.15099 Eigenvalues --- 0.15863 0.19265 0.23832 0.36027 0.36029 Eigenvalues --- 0.36029 0.36054 0.36058 0.36058 0.36085 Eigenvalues --- 0.36175 0.36365 0.37261 0.39350 0.39968 Eigenvalues --- 0.42507 0.463341000.000001000.000001000.00000 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 R10 R13 R1 1 0.60168 -0.54894 -0.18314 0.17938 0.17456 R5 D3 D4 D20 D36 1 -0.17120 0.13105 0.12720 0.12503 -0.12458 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.17456 0.00003 -0.21625 2 R2 -0.57947 -0.54894 0.00002 0.00476 3 R3 0.00417 -0.00165 0.00004 0.01444 4 R4 0.00346 -0.00176 -0.00013 0.01734 5 R5 -0.06472 -0.17120 -0.00001 0.02179 6 R6 -0.00001 0.01788 -0.00014 0.02654 7 R7 0.57945 0.60168 0.00001 0.04136 8 R8 -0.00418 -0.00380 0.00006 0.04990 9 R9 -0.00346 -0.00122 0.00000 0.05309 10 R10 -0.06441 -0.18314 -0.00003 0.06101 11 R11 -0.00346 -0.00119 0.00000 0.06290 12 R12 -0.00417 -0.00397 0.00001 0.06487 13 R13 0.06453 0.17938 0.00003 0.06617 14 R14 0.00001 0.02210 -0.00003 0.06655 15 R15 0.00346 -0.00223 0.00008 0.07179 16 R16 0.00418 -0.00221 0.00008 0.07691 17 A1 0.10837 0.10021 0.00003 0.07912 18 A2 -0.04598 -0.02616 0.00001 0.08282 19 A3 -0.02013 -0.03141 0.00006 0.08296 20 A4 0.04626 -0.00744 -0.00004 0.08706 21 A5 0.00862 0.03763 0.00005 0.09894 22 A6 -0.01817 -0.00990 0.00009 0.10316 23 A7 0.00075 -0.04644 0.00051 0.14685 24 A8 -0.01023 0.02718 0.00000 0.14977 25 A9 0.00945 0.01896 0.00031 0.15099 26 A10 -0.10816 -0.10304 -0.00007 0.15863 27 A11 0.04592 0.04362 0.00001 0.19265 28 A12 0.02048 0.02006 -0.00012 0.23832 29 A13 -0.04630 -0.03363 -0.00003 0.36027 30 A14 -0.00880 -0.00482 0.00000 0.36029 31 A15 0.01822 0.00962 0.00001 0.36029 32 A16 -0.10816 -0.09264 -0.00002 0.36054 33 A17 -0.00906 0.00364 0.00002 0.36058 34 A18 -0.04595 -0.03821 0.00000 0.36058 35 A19 0.02023 0.01455 -0.00012 0.36085 36 A20 0.04583 0.04205 -0.00007 0.36175 37 A21 0.01819 0.00910 0.00000 0.36365 38 A22 -0.00076 -0.04636 0.00006 0.37261 39 A23 0.01031 0.02564 -0.00013 0.39350 40 A24 -0.00953 0.02345 -0.00018 0.39968 41 A25 0.10800 0.09267 -0.00005 0.42507 42 A26 0.00919 0.04552 -0.00082 0.46334 43 A27 0.04601 0.00379 0.000001000.00000 44 A28 -0.02061 -0.02783 0.000001000.00000 45 A29 -0.04567 -0.03298 0.000001000.00000 46 A30 -0.01823 -0.01213 0.000001000.00000 47 D1 0.05427 0.08241 0.000001000.00000 48 D2 0.05243 0.07856 0.000001000.00000 49 D3 0.16606 0.13105 0.000001000.00000 50 D4 0.16422 0.12720 0.000001000.00000 51 D5 -0.01409 -0.01184 0.000001000.00000 52 D6 -0.01593 -0.01569 0.000001000.00000 53 D7 -0.00075 -0.01115 0.000001000.00000 54 D8 0.00026 -0.01058 0.000001000.00000 55 D9 0.01142 -0.00893 0.000001000.00000 56 D10 -0.01218 -0.01877 0.000001000.00000 57 D11 -0.01117 -0.01821 0.000001000.00000 58 D12 -0.00002 -0.01655 0.000001000.00000 59 D13 -0.00108 -0.01623 0.000001000.00000 60 D14 -0.00007 -0.01566 0.000001000.00000 61 D15 0.01108 -0.01401 0.000001000.00000 62 D16 0.05477 0.02630 0.000001000.00000 63 D17 0.16623 0.11951 0.000001000.00000 64 D18 -0.01382 -0.03462 0.000001000.00000 65 D19 0.05261 0.03182 0.000001000.00000 66 D20 0.16407 0.12503 0.000001000.00000 67 D21 -0.01598 -0.02910 0.000001000.00000 68 D22 0.00056 -0.00758 0.000001000.00000 69 D23 0.00099 -0.00682 0.000001000.00000 70 D24 0.01206 -0.00128 0.000001000.00000 71 D25 -0.01160 -0.01487 0.000001000.00000 72 D26 -0.01116 -0.01412 0.000001000.00000 73 D27 -0.00009 -0.00858 0.000001000.00000 74 D28 -0.00040 -0.01009 0.000001000.00000 75 D29 0.00003 -0.00934 0.000001000.00000 76 D30 0.01110 -0.00380 0.000001000.00000 77 D31 -0.05447 -0.01774 0.000001000.00000 78 D32 -0.05258 -0.03156 0.000001000.00000 79 D33 0.01384 0.02815 0.000001000.00000 80 D34 0.01573 0.01433 0.000001000.00000 81 D35 -0.16627 -0.11075 0.000001000.00000 82 D36 -0.16438 -0.12458 0.000001000.00000 83 D37 -0.05488 -0.06961 0.000001000.00000 84 D38 0.01363 0.03055 0.000001000.00000 85 D39 -0.16641 -0.12381 0.000001000.00000 86 D40 -0.05271 -0.05534 0.000001000.00000 87 D41 0.01580 0.04482 0.000001000.00000 88 D42 -0.16424 -0.10954 0.000001000.00000 RFO step: Lambda0=5.270237052D-09 Lambda=-6.52193475D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133556 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 -0.00040 0.00000 -0.00048 -0.00048 2.61038 R2 4.04240 0.00024 0.00000 -0.00080 -0.00080 4.04161 R3 2.02956 -0.00008 0.00000 -0.00013 -0.00013 2.02943 R4 2.03012 -0.00003 0.00000 -0.00002 -0.00002 2.03010 R5 2.61115 -0.00031 0.00000 -0.00023 -0.00023 2.61092 R6 2.03399 0.00006 0.00000 0.00027 0.00027 2.03426 R7 4.04281 0.00029 0.00000 -0.00107 -0.00107 4.04174 R8 2.02968 -0.00008 0.00000 -0.00014 -0.00014 2.02955 R9 2.02989 0.00001 0.00000 0.00008 0.00008 2.02997 R10 2.61059 -0.00034 0.00000 -0.00026 -0.00026 2.61033 R11 2.03013 -0.00001 0.00000 0.00003 0.00003 2.03016 R12 2.02941 -0.00005 0.00000 -0.00007 -0.00007 2.02934 R13 2.61169 -0.00047 0.00000 -0.00073 -0.00073 2.61096 R14 2.03381 0.00007 0.00000 0.00033 0.00033 2.03414 R15 2.03010 -0.00006 0.00000 -0.00008 -0.00008 2.03002 R16 2.02951 -0.00005 0.00000 -0.00008 -0.00008 2.02942 A1 1.80271 0.00010 0.00000 0.00099 0.00099 1.80370 A2 2.08855 -0.00006 0.00000 -0.00040 -0.00040 2.08814 A3 2.07493 -0.00003 0.00000 -0.00044 -0.00044 2.07448 A4 1.76119 0.00007 0.00000 0.00080 0.00080 1.76199 A5 1.59676 0.00000 0.00000 0.00042 0.00042 1.59718 A6 2.00225 0.00001 0.00000 -0.00029 -0.00029 2.00196 A7 2.12616 -0.00023 0.00000 -0.00178 -0.00178 2.12439 A8 2.04862 0.00009 0.00000 0.00081 0.00081 2.04943 A9 2.04856 0.00012 0.00000 0.00089 0.00089 2.04945 A10 1.80427 0.00007 0.00000 0.00085 0.00085 1.80512 A11 2.08591 -0.00004 0.00000 -0.00033 -0.00033 2.08558 A12 2.07714 -0.00003 0.00000 -0.00028 -0.00028 2.07686 A13 1.76514 0.00005 0.00000 -0.00009 -0.00009 1.76505 A14 1.59322 0.00000 0.00000 0.00085 0.00085 1.59407 A15 2.00168 0.00001 0.00000 -0.00021 -0.00021 2.00147 A16 1.80283 0.00009 0.00000 0.00097 0.00097 1.80380 A17 1.59686 -0.00002 0.00000 0.00043 0.00043 1.59729 A18 1.76061 0.00007 0.00000 0.00040 0.00040 1.76101 A19 2.07217 0.00000 0.00000 0.00046 0.00046 2.07262 A20 2.09129 -0.00007 0.00000 -0.00101 -0.00101 2.09027 A21 2.00230 0.00000 0.00000 -0.00033 -0.00033 2.00197 A22 2.12226 -0.00017 0.00000 -0.00089 -0.00089 2.12137 A23 2.05027 0.00011 0.00000 0.00063 0.00063 2.05090 A24 2.05054 0.00005 0.00000 0.00033 0.00033 2.05088 A25 1.80451 0.00010 0.00000 0.00078 0.00078 1.80529 A26 1.59391 -0.00001 0.00000 0.00057 0.00057 1.59448 A27 1.76334 0.00010 0.00000 0.00090 0.00090 1.76424 A28 2.07434 -0.00001 0.00000 -0.00014 -0.00014 2.07420 A29 2.08863 -0.00008 0.00000 -0.00069 -0.00069 2.08793 A30 2.00207 0.00000 0.00000 -0.00030 -0.00030 2.00177 D1 1.13610 -0.00007 0.00000 -0.00128 -0.00128 1.13482 D2 -1.63103 -0.00004 0.00000 -0.00127 -0.00127 -1.63230 D3 3.07333 0.00005 0.00000 0.00022 0.00022 3.07355 D4 0.30620 0.00009 0.00000 0.00023 0.00023 0.30644 D5 -0.59615 -0.00012 0.00000 -0.00222 -0.00222 -0.59837 D6 2.91991 -0.00008 0.00000 -0.00221 -0.00221 2.91770 D7 -0.01162 0.00001 0.00000 0.00067 0.00067 -0.01095 D8 -2.10792 0.00001 0.00000 0.00052 0.00052 -2.10741 D9 2.15940 0.00000 0.00000 0.00059 0.00059 2.15999 D10 -2.18093 0.00001 0.00000 0.00038 0.00038 -2.18054 D11 2.00595 0.00001 0.00000 0.00023 0.00023 2.00619 D12 -0.00991 0.00000 0.00000 0.00031 0.00031 -0.00960 D13 2.08582 0.00000 0.00000 0.00049 0.00049 2.08631 D14 -0.01048 0.00000 0.00000 0.00034 0.00034 -0.01014 D15 -2.02635 -0.00002 0.00000 0.00042 0.00042 -2.02593 D16 -1.12254 0.00005 0.00000 0.00009 0.00009 -1.12244 D17 -3.06454 -0.00004 0.00000 -0.00023 -0.00023 -3.06477 D18 0.60717 0.00008 0.00000 0.00152 0.00152 0.60869 D19 1.64460 0.00000 0.00000 0.00006 0.00007 1.64467 D20 -0.29739 -0.00009 0.00000 -0.00026 -0.00026 -0.29765 D21 -2.90888 0.00003 0.00000 0.00150 0.00150 -2.90738 D22 -0.01713 0.00007 0.00000 0.00185 0.00185 -0.01529 D23 2.07749 0.00008 0.00000 0.00261 0.00261 2.08009 D24 -2.18926 0.00009 0.00000 0.00241 0.00241 -2.18685 D25 2.15155 0.00008 0.00000 0.00179 0.00179 2.15334 D26 -2.03701 0.00008 0.00000 0.00255 0.00255 -2.03447 D27 -0.02058 0.00009 0.00000 0.00235 0.00235 -0.01822 D28 -2.11611 0.00010 0.00000 0.00175 0.00175 -2.11436 D29 -0.02150 0.00010 0.00000 0.00251 0.00251 -0.01898 D30 1.99494 0.00011 0.00000 0.00232 0.00232 1.99726 D31 1.14058 -0.00011 0.00000 -0.00215 -0.00215 1.13843 D32 -1.62621 -0.00010 0.00000 -0.00244 -0.00243 -1.62865 D33 -0.59095 -0.00015 0.00000 -0.00339 -0.00339 -0.59434 D34 2.92544 -0.00013 0.00000 -0.00367 -0.00367 2.92177 D35 3.07847 0.00000 0.00000 -0.00145 -0.00145 3.07702 D36 0.31168 0.00002 0.00000 -0.00174 -0.00174 0.30994 D37 -1.12706 0.00007 0.00000 0.00098 0.00099 -1.12607 D38 0.60269 0.00011 0.00000 0.00208 0.00208 0.60477 D39 -3.06827 -0.00008 0.00000 -0.00035 -0.00035 -3.06862 D40 1.63968 0.00006 0.00000 0.00133 0.00133 1.64101 D41 -2.91376 0.00011 0.00000 0.00242 0.00242 -2.91133 D42 -0.30153 -0.00008 0.00000 -0.00001 -0.00001 -0.30153 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.005228 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in Energy=-3.258382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077870 0.615337 2.494147 2 6 0 0.054242 1.155808 1.740346 3 6 0 -0.633372 0.406102 0.805440 4 6 0 0.863760 -0.074030 -0.644570 5 6 0 1.994607 0.549172 -0.153784 6 6 0 2.575728 0.158804 1.037388 7 1 0 1.631626 1.243888 3.166156 8 1 0 0.030289 2.226563 1.632051 9 1 0 2.209113 1.542158 -0.509657 10 1 0 2.557166 -0.880939 1.306800 11 1 0 3.413923 0.707579 1.424159 12 1 0 1.013884 -0.414630 2.792737 13 1 0 -1.374481 0.879843 0.189175 14 1 0 -0.812345 -0.634671 1.002151 15 1 0 0.736467 -1.126318 -0.469541 16 1 0 0.401203 0.290785 -1.542438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381354 0.000000 3 C 2.413268 1.381637 0.000000 4 C 3.220654 2.802792 2.138799 0.000000 5 C 2.802914 2.778624 2.801223 1.381328 0.000000 6 C 2.138726 2.801082 3.226961 2.411230 1.381659 7 H 1.073927 2.128106 3.377141 4.104651 3.411215 8 H 2.106344 1.076484 2.106611 3.342215 3.140285 9 H 3.340891 3.139307 3.331640 2.107188 1.076420 10 H 2.415978 3.255907 3.476690 2.706763 2.120140 11 H 2.571095 3.404165 4.105398 3.375482 2.128251 12 H 1.074281 2.120074 2.708580 3.457401 3.251571 13 H 3.375927 2.126861 1.073991 2.571912 3.402605 14 H 2.713206 2.121726 1.074214 2.415644 3.258320 15 H 3.454471 3.249174 2.418749 1.074313 2.118935 16 H 4.105756 3.412523 2.568302 1.073880 2.129334 6 7 8 9 10 6 C 0.000000 7 H 2.569122 0.000000 8 H 3.332943 2.425574 0.000000 9 H 2.107469 3.732836 3.130910 0.000000 10 H 1.074240 2.971317 4.018390 3.048288 0.000000 11 H 1.073925 2.549268 3.714769 2.426466 1.808644 12 H 2.418559 1.808792 3.048040 4.020373 2.192526 13 H 4.104086 4.246366 2.422586 3.710684 4.450538 14 H 3.479926 3.766285 3.048519 4.019124 3.392207 15 H 2.702824 4.431420 4.019600 3.048124 2.555493 16 H 3.376609 4.959154 3.736602 2.429220 3.760222 11 12 13 14 15 11 H 0.000000 12 H 2.982036 0.000000 13 H 4.948098 3.762776 0.000000 14 H 4.454331 2.567047 1.808502 0.000000 15 H 3.757399 3.350510 2.985749 2.192354 0.000000 16 H 4.248635 4.434719 2.549221 2.967170 1.808782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061128 1.211613 -0.184534 2 6 0 1.389508 0.010318 0.413124 3 6 0 1.077212 -1.201570 -0.172299 4 6 0 -1.061532 -1.210561 -0.184792 5 6 0 -1.389038 -0.010314 0.415384 6 6 0 -1.077535 1.200584 -0.172555 7 1 0 1.263333 2.133004 0.328760 8 1 0 1.567001 0.016955 1.474854 9 1 0 -1.563724 -0.016920 1.477515 10 1 0 -1.109383 1.280159 -1.243370 11 1 0 -1.285765 2.114474 0.351622 12 1 0 1.083105 1.280597 -1.256373 13 1 0 1.285280 -2.113219 0.355962 14 1 0 1.108821 -1.286285 -1.242701 15 1 0 -1.083458 -1.275166 -1.256937 16 1 0 -1.263664 -2.134018 0.324705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357567 3.7616917 2.3820047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8735510458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000028 0.000223 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602793841 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012531 0.000136012 0.000051939 2 6 -0.000068764 -0.000087891 0.000020848 3 6 -0.000088785 0.000179989 -0.000039062 4 6 -0.000013673 0.000110169 -0.000113486 5 6 -0.000016250 -0.000193146 0.000103941 6 6 0.000042315 0.000113247 0.000009060 7 1 -0.000032236 -0.000016589 0.000050069 8 1 0.000038402 -0.000079728 -0.000021362 9 1 0.000028338 -0.000103305 -0.000037713 10 1 0.000015732 0.000010728 -0.000004745 11 1 0.000062125 -0.000045142 -0.000028975 12 1 -0.000003500 0.000013271 0.000010507 13 1 -0.000120706 -0.000136914 0.000031906 14 1 0.000127226 0.000016237 0.000108930 15 1 -0.000032975 0.000004367 -0.000120295 16 1 0.000075280 0.000078695 -0.000021562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193146 RMS 0.000077365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166983 RMS 0.000052096 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21483 0.00315 0.00947 0.01523 0.02187 Eigenvalues --- 0.02314 0.04141 0.04990 0.05309 0.06041 Eigenvalues --- 0.06287 0.06498 0.06607 0.06657 0.07271 Eigenvalues --- 0.07628 0.07907 0.08283 0.08351 0.08692 Eigenvalues --- 0.09882 0.10366 0.13639 0.14975 0.15008 Eigenvalues --- 0.15876 0.19264 0.23820 0.36027 0.36029 Eigenvalues --- 0.36030 0.36054 0.36057 0.36058 0.36092 Eigenvalues --- 0.36170 0.36365 0.37211 0.39382 0.39989 Eigenvalues --- 0.42499 0.467281000.000001000.000001000.00000 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 R10 R13 R1 1 0.59498 -0.55497 -0.18175 0.18058 0.17547 R5 D3 D4 D39 D20 1 -0.17008 0.13246 0.12984 -0.12284 0.12153 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17547 -0.00002 -0.21483 2 R2 -0.57943 -0.55497 0.00016 0.00315 3 R3 0.00417 -0.00144 -0.00015 0.00947 4 R4 0.00347 -0.00166 0.00001 0.01523 5 R5 -0.06469 -0.17008 0.00001 0.02187 6 R6 -0.00001 0.01814 -0.00005 0.02314 7 R7 0.57945 0.59498 0.00001 0.04141 8 R8 -0.00418 -0.00369 0.00001 0.04990 9 R9 -0.00346 -0.00128 -0.00001 0.05309 10 R10 -0.06443 -0.18175 -0.00005 0.06041 11 R11 -0.00346 -0.00118 0.00000 0.06287 12 R12 -0.00417 -0.00391 -0.00002 0.06498 13 R13 0.06454 0.18058 -0.00001 0.06607 14 R14 0.00001 0.02239 -0.00001 0.06657 15 R15 0.00346 -0.00198 -0.00001 0.07271 16 R16 0.00418 -0.00211 -0.00005 0.07628 17 A1 0.10834 0.09932 0.00001 0.07907 18 A2 -0.04612 -0.02531 -0.00001 0.08283 19 A3 -0.02030 -0.03246 0.00003 0.08351 20 A4 0.04623 -0.00884 -0.00002 0.08692 21 A5 0.00874 0.04128 0.00003 0.09882 22 A6 -0.01828 -0.01066 0.00000 0.10366 23 A7 0.00069 -0.04849 0.00023 0.13639 24 A8 -0.01021 0.02783 0.00002 0.14975 25 A9 0.00950 0.01988 0.00003 0.15008 26 A10 -0.10818 -0.10345 0.00000 0.15876 27 A11 0.04601 0.04467 0.00000 0.19264 28 A12 0.02061 0.01856 0.00030 0.23820 29 A13 -0.04629 -0.03371 0.00000 0.36027 30 A14 -0.00884 -0.00203 0.00000 0.36029 31 A15 0.01831 0.00912 0.00000 0.36030 32 A16 -0.10822 -0.09344 0.00000 0.36054 33 A17 -0.00902 0.00761 -0.00001 0.36057 34 A18 -0.04598 -0.03873 0.00000 0.36058 35 A19 0.02037 0.01286 0.00000 0.36092 36 A20 0.04595 0.04304 -0.00003 0.36170 37 A21 0.01827 0.00870 -0.00001 0.36365 38 A22 -0.00069 -0.04801 -0.00015 0.37211 39 A23 0.01027 0.02606 0.00001 0.39382 40 A24 -0.00957 0.02399 0.00008 0.39989 41 A25 0.10801 0.09202 0.00003 0.42499 42 A26 0.00922 0.04962 0.00000 0.46728 43 A27 0.04604 0.00191 0.000001000.00000 44 A28 -0.02071 -0.02858 0.000001000.00000 45 A29 -0.04588 -0.03255 0.000001000.00000 46 A30 -0.01834 -0.01290 0.000001000.00000 47 D1 0.05441 0.08579 0.000001000.00000 48 D2 0.05253 0.08317 0.000001000.00000 49 D3 0.16607 0.13246 0.000001000.00000 50 D4 0.16419 0.12984 0.000001000.00000 51 D5 -0.01398 -0.01187 0.000001000.00000 52 D6 -0.01586 -0.01449 0.000001000.00000 53 D7 -0.00068 -0.01261 0.000001000.00000 54 D8 0.00030 -0.01250 0.000001000.00000 55 D9 0.01150 -0.01083 0.000001000.00000 56 D10 -0.01218 -0.02037 0.000001000.00000 57 D11 -0.01121 -0.02027 0.000001000.00000 58 D12 -0.00001 -0.01859 0.000001000.00000 59 D13 -0.00104 -0.01773 0.000001000.00000 60 D14 -0.00007 -0.01763 0.000001000.00000 61 D15 0.01113 -0.01595 0.000001000.00000 62 D16 0.05480 0.02423 0.000001000.00000 63 D17 0.16618 0.11729 0.000001000.00000 64 D18 -0.01381 -0.03411 0.000001000.00000 65 D19 0.05266 0.02847 0.000001000.00000 66 D20 0.16404 0.12153 0.000001000.00000 67 D21 -0.01595 -0.02987 0.000001000.00000 68 D22 0.00052 -0.00870 0.000001000.00000 69 D23 0.00095 -0.00880 0.000001000.00000 70 D24 0.01207 -0.00285 0.000001000.00000 71 D25 -0.01162 -0.01510 0.000001000.00000 72 D26 -0.01119 -0.01520 0.000001000.00000 73 D27 -0.00007 -0.00925 0.000001000.00000 74 D28 -0.00039 -0.01023 0.000001000.00000 75 D29 0.00004 -0.01033 0.000001000.00000 76 D30 0.01116 -0.00439 0.000001000.00000 77 D31 -0.05449 -0.01481 0.000001000.00000 78 D32 -0.05262 -0.02670 0.000001000.00000 79 D33 0.01386 0.02748 0.000001000.00000 80 D34 0.01573 0.01559 0.000001000.00000 81 D35 -0.16619 -0.10844 0.000001000.00000 82 D36 -0.16432 -0.12033 0.000001000.00000 83 D37 -0.05495 -0.07128 0.000001000.00000 84 D38 0.01358 0.03313 0.000001000.00000 85 D39 -0.16637 -0.12284 0.000001000.00000 86 D40 -0.05276 -0.05896 0.000001000.00000 87 D41 0.01577 0.04544 0.000001000.00000 88 D42 -0.16418 -0.11052 0.000001000.00000 RFO step: Lambda0=1.357884416D-09 Lambda=-1.15795699D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621702 RMS(Int)= 0.00001906 Iteration 2 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 0.00001 0.00000 0.00160 0.00161 2.61199 R2 4.04161 0.00012 0.00000 -0.00934 -0.00934 4.03226 R3 2.02943 0.00000 0.00000 0.00029 0.00029 2.02972 R4 2.03010 -0.00001 0.00000 0.00008 0.00008 2.03018 R5 2.61092 -0.00001 0.00000 0.00089 0.00089 2.61180 R6 2.03426 -0.00008 0.00000 -0.00035 -0.00035 2.03391 R7 4.04174 0.00015 0.00000 -0.00653 -0.00653 4.03522 R8 2.02955 0.00000 0.00000 0.00024 0.00024 2.02978 R9 2.02997 -0.00002 0.00000 0.00002 0.00002 2.02999 R10 2.61033 -0.00001 0.00000 0.00117 0.00117 2.61150 R11 2.03016 -0.00002 0.00000 -0.00010 -0.00010 2.03006 R12 2.02934 0.00001 0.00000 0.00036 0.00036 2.02970 R13 2.61096 0.00003 0.00000 0.00153 0.00153 2.61249 R14 2.03414 -0.00008 0.00000 -0.00018 -0.00018 2.03396 R15 2.03002 -0.00001 0.00000 0.00014 0.00014 2.03016 R16 2.02942 0.00001 0.00000 0.00032 0.00032 2.02974 A1 1.80370 -0.00001 0.00000 0.00235 0.00234 1.80605 A2 2.08814 0.00001 0.00000 0.00005 0.00004 2.08818 A3 2.07448 -0.00001 0.00000 -0.00123 -0.00123 2.07325 A4 1.76199 0.00006 0.00000 0.00218 0.00218 1.76417 A5 1.59718 -0.00001 0.00000 -0.00004 -0.00004 1.59714 A6 2.00196 -0.00001 0.00000 -0.00122 -0.00122 2.00074 A7 2.12439 0.00014 0.00000 -0.00131 -0.00132 2.12307 A8 2.04943 -0.00006 0.00000 0.00090 0.00091 2.05034 A9 2.04945 -0.00007 0.00000 0.00032 0.00032 2.04977 A10 1.80512 -0.00002 0.00000 0.00090 0.00088 1.80601 A11 2.08558 0.00003 0.00000 0.00126 0.00127 2.08685 A12 2.07686 -0.00005 0.00000 -0.00176 -0.00176 2.07509 A13 1.76505 0.00005 0.00000 -0.00143 -0.00142 1.76363 A14 1.59407 0.00000 0.00000 0.00301 0.00302 1.59709 A15 2.00147 0.00000 0.00000 -0.00083 -0.00084 2.00063 A16 1.80380 -0.00002 0.00000 0.00169 0.00167 1.80547 A17 1.59729 -0.00001 0.00000 0.00048 0.00049 1.59778 A18 1.76101 0.00008 0.00000 0.00132 0.00133 1.76234 A19 2.07262 -0.00002 0.00000 0.00173 0.00173 2.07435 A20 2.09027 0.00000 0.00000 -0.00242 -0.00242 2.08785 A21 2.00197 -0.00001 0.00000 -0.00102 -0.00102 2.00094 A22 2.12137 0.00017 0.00000 0.00190 0.00189 2.12326 A23 2.05090 -0.00009 0.00000 -0.00131 -0.00130 2.04960 A24 2.05088 -0.00007 0.00000 -0.00078 -0.00078 2.05010 A25 1.80529 -0.00002 0.00000 0.00120 0.00119 1.80648 A26 1.59448 -0.00001 0.00000 0.00111 0.00111 1.59559 A27 1.76424 0.00008 0.00000 0.00153 0.00154 1.76578 A28 2.07420 0.00001 0.00000 -0.00007 -0.00008 2.07413 A29 2.08793 -0.00001 0.00000 -0.00078 -0.00077 2.08716 A30 2.00177 -0.00002 0.00000 -0.00113 -0.00113 2.00064 D1 1.13482 -0.00005 0.00000 -0.00549 -0.00550 1.12932 D2 -1.63230 -0.00004 0.00000 -0.00529 -0.00530 -1.63759 D3 3.07355 0.00002 0.00000 -0.00111 -0.00112 3.07244 D4 0.30644 0.00003 0.00000 -0.00091 -0.00091 0.30552 D5 -0.59837 -0.00002 0.00000 -0.00645 -0.00645 -0.60482 D6 2.91770 -0.00001 0.00000 -0.00624 -0.00624 2.91146 D7 -0.01095 0.00002 0.00000 0.00674 0.00674 -0.00421 D8 -2.10741 0.00002 0.00000 0.00629 0.00630 -2.10111 D9 2.15999 0.00003 0.00000 0.00702 0.00702 2.16700 D10 -2.18054 -0.00001 0.00000 0.00484 0.00484 -2.17570 D11 2.00619 -0.00001 0.00000 0.00440 0.00440 2.01059 D12 -0.00960 0.00000 0.00000 0.00512 0.00512 -0.00448 D13 2.08631 0.00000 0.00000 0.00584 0.00584 2.09215 D14 -0.01014 0.00000 0.00000 0.00540 0.00540 -0.00475 D15 -2.02593 0.00001 0.00000 0.00612 0.00612 -2.01982 D16 -1.12244 0.00001 0.00000 -0.00283 -0.00282 -1.12527 D17 -3.06477 -0.00005 0.00000 -0.00228 -0.00228 -3.06704 D18 0.60869 -0.00001 0.00000 0.00071 0.00071 0.60940 D19 1.64467 0.00000 0.00000 -0.00291 -0.00291 1.64176 D20 -0.29765 -0.00006 0.00000 -0.00236 -0.00236 -0.30001 D21 -2.90738 -0.00002 0.00000 0.00063 0.00062 -2.90676 D22 -0.01529 0.00006 0.00000 0.01136 0.01136 -0.00393 D23 2.08009 0.00003 0.00000 0.01358 0.01358 2.09367 D24 -2.18685 0.00004 0.00000 0.01280 0.01280 -2.17405 D25 2.15334 0.00010 0.00000 0.01251 0.01251 2.16585 D26 -2.03447 0.00008 0.00000 0.01473 0.01473 -2.01974 D27 -0.01822 0.00008 0.00000 0.01395 0.01395 -0.00427 D28 -2.11436 0.00011 0.00000 0.01217 0.01217 -2.10219 D29 -0.01898 0.00009 0.00000 0.01439 0.01439 -0.00459 D30 1.99726 0.00009 0.00000 0.01361 0.01361 2.01087 D31 1.13843 -0.00008 0.00000 -0.00962 -0.00962 1.12881 D32 -1.62865 -0.00009 0.00000 -0.00887 -0.00887 -1.63751 D33 -0.59434 -0.00005 0.00000 -0.01177 -0.01177 -0.60611 D34 2.92177 -0.00006 0.00000 -0.01102 -0.01101 2.91076 D35 3.07702 0.00001 0.00000 -0.00793 -0.00794 3.06908 D36 0.30994 0.00000 0.00000 -0.00718 -0.00718 0.30276 D37 -1.12607 0.00004 0.00000 0.00077 0.00078 -1.12529 D38 0.60477 0.00001 0.00000 0.00278 0.00278 0.60755 D39 -3.06862 -0.00003 0.00000 -0.00162 -0.00161 -3.07023 D40 1.64101 0.00004 0.00000 -0.00008 -0.00008 1.64093 D41 -2.91133 0.00002 0.00000 0.00193 0.00192 -2.90941 D42 -0.30153 -0.00003 0.00000 -0.00247 -0.00247 -0.30401 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024525 0.001800 NO RMS Displacement 0.006215 0.001200 NO Predicted change in Energy=-5.818902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080536 0.619435 2.492906 2 6 0 0.053560 1.156038 1.739336 3 6 0 -0.631600 0.401489 0.805831 4 6 0 0.861598 -0.069625 -0.646101 5 6 0 1.995494 0.547361 -0.152761 6 6 0 2.573479 0.155980 1.040543 7 1 0 1.633566 1.250732 3.163186 8 1 0 0.025014 2.226344 1.629566 9 1 0 2.215340 1.538916 -0.509073 10 1 0 2.551497 -0.883619 1.310557 11 1 0 3.415036 0.700848 1.426000 12 1 0 1.016484 -0.409013 2.796821 13 1 0 -1.377071 0.869325 0.190099 14 1 0 -0.805456 -0.639439 1.006321 15 1 0 0.731209 -1.123083 -0.480999 16 1 0 0.400992 0.303763 -1.541674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382205 0.000000 3 C 2.413531 1.382107 0.000000 4 C 3.221195 2.800979 2.135345 0.000000 5 C 2.800338 2.778781 2.800321 1.381946 0.000000 6 C 2.133783 2.799718 3.223027 2.413753 1.382469 7 H 1.074083 2.129022 3.377767 4.104868 3.408991 8 H 2.107519 1.076298 2.107078 3.339163 3.143002 9 H 3.338428 3.142487 3.335833 2.106845 1.076323 10 H 2.412643 3.253266 3.469634 2.710508 2.120883 11 H 2.568036 3.406596 4.104813 3.377465 2.128648 12 H 1.074325 2.120114 2.708715 3.463074 3.251637 13 H 3.377158 2.128155 1.074115 2.567587 3.405203 14 H 2.711395 2.121075 1.074223 2.415420 3.255347 15 H 3.464463 3.253227 2.416092 1.074259 2.120504 16 H 4.103567 3.407654 2.566433 1.074071 2.128581 6 7 8 9 10 6 C 0.000000 7 H 2.566618 0.000000 8 H 3.335870 2.427189 0.000000 9 H 2.107626 3.729208 3.137493 0.000000 10 H 1.074317 2.971579 4.019546 3.048398 0.000000 11 H 1.074092 2.548298 3.723012 2.426136 1.808193 12 H 2.414117 1.808250 3.048049 4.020027 2.188720 13 H 4.103531 4.248371 2.424749 3.720566 4.445435 14 H 3.471464 3.764789 3.048086 4.020803 3.379543 15 H 2.710175 4.441770 4.021425 3.047896 2.565241 16 H 3.377778 4.954967 3.727525 2.425639 3.764276 11 12 13 14 15 11 H 0.000000 12 H 2.977246 0.000000 13 H 4.951780 3.762746 0.000000 14 H 4.448038 2.564849 1.808130 0.000000 15 H 3.763813 3.366805 2.977400 2.192571 0.000000 16 H 4.248437 4.439529 2.545665 2.972781 1.808305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064581 1.208271 -0.180021 2 6 0 1.389339 0.003031 0.413627 3 6 0 1.069940 -1.205251 -0.176507 4 6 0 -1.065399 -1.208190 -0.180249 5 6 0 -1.389435 -0.003104 0.413503 6 6 0 -1.069197 1.205556 -0.176252 7 1 0 1.270729 2.127336 0.336192 8 1 0 1.568939 0.004646 1.474833 9 1 0 -1.568537 -0.005525 1.474818 10 1 0 -1.097822 1.283203 -1.247376 11 1 0 -1.277548 2.121486 0.344648 12 1 0 1.090893 1.280900 -1.251565 13 1 0 1.276127 -2.121021 0.345581 14 1 0 1.100165 -1.283929 -1.247418 15 1 0 -1.092401 -1.282029 -1.251627 16 1 0 -1.269518 -2.126937 0.337311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325357 3.7683354 2.3830824 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8939846610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 0.000103 0.002203 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602795022 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388515 0.000181999 -0.000010547 2 6 -0.000174306 -0.000495154 -0.000029990 3 6 -0.000152648 0.000534880 0.000576443 4 6 0.000648510 0.000193058 -0.000175427 5 6 -0.000093666 -0.000453500 0.000143088 6 6 -0.000057749 0.000041265 -0.000557639 7 1 -0.000117032 0.000018452 -0.000052179 8 1 0.000155398 0.000032227 -0.000097635 9 1 -0.000047360 0.000076916 0.000107894 10 1 -0.000011307 0.000010470 -0.000094919 11 1 -0.000052016 -0.000025436 -0.000061022 12 1 -0.000007121 0.000015687 -0.000011491 13 1 -0.000016107 -0.000036076 0.000141116 14 1 0.000200928 -0.000062801 -0.000005684 15 1 -0.000043533 0.000011426 0.000135122 16 1 0.000156524 -0.000043413 -0.000007131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648510 RMS 0.000220908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623208 RMS 0.000141527 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21323 0.00327 0.01065 0.01692 0.02048 Eigenvalues --- 0.02292 0.04148 0.05169 0.05315 0.06141 Eigenvalues --- 0.06286 0.06376 0.06601 0.06682 0.07145 Eigenvalues --- 0.07494 0.07908 0.08287 0.08334 0.08684 Eigenvalues --- 0.09894 0.10379 0.11921 0.14971 0.14990 Eigenvalues --- 0.15900 0.19282 0.22395 0.36027 0.36029 Eigenvalues --- 0.36030 0.36054 0.36057 0.36058 0.36101 Eigenvalues --- 0.36173 0.36365 0.36965 0.39398 0.39955 Eigenvalues --- 0.42469 0.470561000.000001000.000001000.00000 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 R13 R10 R1 1 0.58495 -0.56507 0.18271 -0.17987 0.17702 R5 D4 D3 D39 D20 1 -0.16835 0.13381 0.13348 -0.12280 0.11618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17702 0.00013 -0.21323 2 R2 -0.57926 -0.56507 0.00008 0.00327 3 R3 0.00418 -0.00106 0.00014 0.01065 4 R4 0.00347 -0.00154 0.00038 0.01692 5 R5 -0.06450 -0.16835 -0.00001 0.02048 6 R6 -0.00001 0.01760 0.00000 0.02292 7 R7 0.57983 0.58495 0.00001 0.04148 8 R8 -0.00417 -0.00345 -0.00009 0.05169 9 R9 -0.00346 -0.00143 0.00002 0.05315 10 R10 -0.06451 -0.17987 -0.00004 0.06141 11 R11 -0.00346 -0.00132 -0.00001 0.06286 12 R12 -0.00417 -0.00360 -0.00005 0.06376 13 R13 0.06458 0.18271 0.00001 0.06601 14 R14 0.00001 0.02197 0.00001 0.06682 15 R15 0.00347 -0.00171 -0.00003 0.07145 16 R16 0.00418 -0.00174 -0.00006 0.07494 17 A1 0.10802 0.09977 -0.00002 0.07908 18 A2 -0.04633 -0.02487 0.00000 0.08287 19 A3 -0.02075 -0.03454 -0.00002 0.08334 20 A4 0.04620 -0.00855 -0.00001 0.08684 21 A5 0.00914 0.04602 -0.00001 0.09894 22 A6 -0.01848 -0.01252 0.00009 0.10379 23 A7 0.00021 -0.05069 0.00043 0.11921 24 A8 -0.00993 0.02834 -0.00002 0.14971 25 A9 0.00977 0.02054 -0.00005 0.14990 26 A10 -0.10830 -0.10271 -0.00003 0.15900 27 A11 0.04614 0.04592 0.00002 0.19282 28 A12 0.02079 0.01566 -0.00001 0.22395 29 A13 -0.04628 -0.03321 -0.00001 0.36027 30 A14 -0.00873 0.00252 0.00000 0.36029 31 A15 0.01846 0.00814 0.00001 0.36030 32 A16 -0.10845 -0.09302 -0.00002 0.36054 33 A17 -0.00863 0.01287 -0.00001 0.36057 34 A18 -0.04620 -0.03738 0.00000 0.36058 35 A19 0.02068 0.01066 -0.00012 0.36101 36 A20 0.04612 0.04320 -0.00004 0.36173 37 A21 0.01840 0.00759 0.00001 0.36365 38 A22 -0.00011 -0.04804 0.00001 0.36965 39 A23 0.00994 0.02544 -0.00014 0.39398 40 A24 -0.00973 0.02375 -0.00007 0.39955 41 A25 0.10788 0.09230 0.00014 0.42469 42 A26 0.00921 0.05493 -0.00114 0.47056 43 A27 0.04628 0.00220 0.000001000.00000 44 A28 -0.02076 -0.02981 0.000001000.00000 45 A29 -0.04638 -0.03300 0.000001000.00000 46 A30 -0.01850 -0.01479 0.000001000.00000 47 D1 0.05486 0.08577 0.000001000.00000 48 D2 0.05273 0.08610 0.000001000.00000 49 D3 0.16634 0.13348 0.000001000.00000 50 D4 0.16421 0.13381 0.000001000.00000 51 D5 -0.01350 -0.01692 0.000001000.00000 52 D6 -0.01563 -0.01659 0.000001000.00000 53 D7 -0.00021 -0.01204 0.000001000.00000 54 D8 0.00059 -0.01254 0.000001000.00000 55 D9 0.01184 -0.01029 0.000001000.00000 56 D10 -0.01207 -0.02102 0.000001000.00000 57 D11 -0.01126 -0.02152 0.000001000.00000 58 D12 -0.00002 -0.01927 0.000001000.00000 59 D13 -0.00086 -0.01768 0.000001000.00000 60 D14 -0.00005 -0.01818 0.000001000.00000 61 D15 0.01119 -0.01593 0.000001000.00000 62 D16 0.05424 0.02340 0.000001000.00000 63 D17 0.16583 0.11491 0.000001000.00000 64 D18 -0.01408 -0.02989 0.000001000.00000 65 D19 0.05234 0.02467 0.000001000.00000 66 D20 0.16393 0.11618 0.000001000.00000 67 D21 -0.01597 -0.02862 0.000001000.00000 68 D22 0.00021 -0.00737 0.000001000.00000 69 D23 0.00078 -0.00834 0.000001000.00000 70 D24 0.01204 -0.00219 0.000001000.00000 71 D25 -0.01179 -0.01185 0.000001000.00000 72 D26 -0.01122 -0.01281 0.000001000.00000 73 D27 0.00004 -0.00667 0.000001000.00000 74 D28 -0.00049 -0.00697 0.000001000.00000 75 D29 0.00008 -0.00793 0.000001000.00000 76 D30 0.01134 -0.00179 0.000001000.00000 77 D31 -0.05401 -0.01551 0.000001000.00000 78 D32 -0.05231 -0.02472 0.000001000.00000 79 D33 0.01420 0.02125 0.000001000.00000 80 D34 0.01591 0.01204 0.000001000.00000 81 D35 -0.16574 -0.10679 0.000001000.00000 82 D36 -0.16403 -0.11600 0.000001000.00000 83 D37 -0.05506 -0.07092 0.000001000.00000 84 D38 0.01340 0.03959 0.000001000.00000 85 D39 -0.16642 -0.12280 0.000001000.00000 86 D40 -0.05274 -0.06137 0.000001000.00000 87 D41 0.01572 0.04914 0.000001000.00000 88 D42 -0.16410 -0.11325 0.000001000.00000 RFO step: Lambda0=7.767782925D-08 Lambda=-1.70104849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336117 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61199 -0.00045 0.00000 -0.00178 -0.00178 2.61020 R2 4.03226 0.00028 0.00000 0.01122 0.01122 4.04349 R3 2.02972 -0.00008 0.00000 -0.00044 -0.00044 2.02928 R4 2.03018 -0.00002 0.00000 -0.00016 -0.00016 2.03002 R5 2.61180 -0.00062 0.00000 -0.00209 -0.00209 2.60972 R6 2.03391 0.00004 0.00000 0.00010 0.00010 2.03401 R7 4.03522 0.00046 0.00000 0.01138 0.01138 4.04659 R8 2.02978 -0.00009 0.00000 -0.00048 -0.00048 2.02931 R9 2.02999 0.00003 0.00000 -0.00003 -0.00003 2.02995 R10 2.61150 -0.00058 0.00000 -0.00179 -0.00179 2.60971 R11 2.03006 0.00001 0.00000 -0.00013 -0.00013 2.02992 R12 2.02970 -0.00008 0.00000 -0.00035 -0.00035 2.02935 R13 2.61249 -0.00060 0.00000 -0.00254 -0.00253 2.60996 R14 2.03396 0.00003 0.00000 0.00024 0.00024 2.03419 R15 2.03016 -0.00003 0.00000 -0.00023 -0.00023 2.02993 R16 2.02974 -0.00008 0.00000 -0.00033 -0.00033 2.02941 A1 1.80605 0.00003 0.00000 -0.00155 -0.00155 1.80449 A2 2.08818 -0.00005 0.00000 0.00080 0.00080 2.08898 A3 2.07325 -0.00001 0.00000 0.00006 0.00005 2.07330 A4 1.76417 0.00003 0.00000 -0.00081 -0.00081 1.76336 A5 1.59714 -0.00001 0.00000 -0.00154 -0.00154 1.59560 A6 2.00074 0.00003 0.00000 0.00115 0.00115 2.00189 A7 2.12307 -0.00008 0.00000 -0.00093 -0.00093 2.12213 A8 2.05034 0.00000 0.00000 0.00067 0.00067 2.05101 A9 2.04977 0.00006 0.00000 0.00116 0.00116 2.05093 A10 1.80601 0.00001 0.00000 -0.00209 -0.00210 1.80391 A11 2.08685 -0.00001 0.00000 0.00227 0.00227 2.08912 A12 2.07509 -0.00003 0.00000 -0.00125 -0.00126 2.07383 A13 1.76363 0.00007 0.00000 -0.00048 -0.00047 1.76315 A14 1.59709 -0.00009 0.00000 -0.00244 -0.00244 1.59465 A15 2.00063 0.00005 0.00000 0.00149 0.00148 2.00211 A16 1.80547 0.00002 0.00000 -0.00152 -0.00152 1.80395 A17 1.59778 -0.00007 0.00000 -0.00322 -0.00321 1.59457 A18 1.76234 0.00008 0.00000 0.00081 0.00082 1.76316 A19 2.07435 -0.00002 0.00000 0.00139 0.00138 2.07573 A20 2.08785 -0.00003 0.00000 -0.00045 -0.00045 2.08741 A21 2.00094 0.00004 0.00000 0.00111 0.00111 2.00205 A22 2.12326 -0.00008 0.00000 0.00143 0.00143 2.12469 A23 2.04960 0.00006 0.00000 0.00020 0.00020 2.04980 A24 2.05010 0.00001 0.00000 -0.00068 -0.00068 2.04942 A25 1.80648 0.00006 0.00000 -0.00197 -0.00196 1.80451 A26 1.59559 0.00002 0.00000 -0.00070 -0.00070 1.59489 A27 1.76578 -0.00001 0.00000 -0.00111 -0.00111 1.76467 A28 2.07413 -0.00003 0.00000 0.00101 0.00101 2.07513 A29 2.08716 -0.00004 0.00000 -0.00013 -0.00013 2.08702 A30 2.00064 0.00003 0.00000 0.00116 0.00116 2.00179 D1 1.12932 -0.00002 0.00000 0.00346 0.00346 1.13278 D2 -1.63759 0.00002 0.00000 0.00049 0.00049 -1.63711 D3 3.07244 0.00002 0.00000 0.00174 0.00174 3.07418 D4 0.30552 0.00006 0.00000 -0.00123 -0.00123 0.30429 D5 -0.60482 -0.00002 0.00000 0.00620 0.00620 -0.59862 D6 2.91146 0.00001 0.00000 0.00322 0.00323 2.91468 D7 -0.00421 0.00002 0.00000 0.00188 0.00188 -0.00234 D8 -2.10111 0.00003 0.00000 0.00136 0.00136 -2.09975 D9 2.16700 -0.00001 0.00000 0.00047 0.00047 2.16747 D10 -2.17570 0.00004 0.00000 0.00195 0.00196 -2.17375 D11 2.01059 0.00006 0.00000 0.00144 0.00144 2.01203 D12 -0.00448 0.00002 0.00000 0.00055 0.00055 -0.00394 D13 2.09215 0.00001 0.00000 0.00122 0.00122 2.09338 D14 -0.00475 0.00002 0.00000 0.00071 0.00071 -0.00404 D15 -2.01982 -0.00002 0.00000 -0.00018 -0.00018 -2.02000 D16 -1.12527 0.00003 0.00000 -0.00673 -0.00673 -1.13200 D17 -3.06704 -0.00006 0.00000 -0.00575 -0.00575 -3.07279 D18 0.60940 -0.00008 0.00000 -0.01130 -0.01130 0.59810 D19 1.64176 -0.00001 0.00000 -0.00386 -0.00386 1.63790 D20 -0.30001 -0.00010 0.00000 -0.00288 -0.00288 -0.30289 D21 -2.90676 -0.00013 0.00000 -0.00843 -0.00843 -2.91519 D22 -0.00393 0.00000 0.00000 0.00533 0.00533 0.00140 D23 2.09367 -0.00003 0.00000 0.00558 0.00558 2.09925 D24 -2.17405 0.00000 0.00000 0.00608 0.00608 -2.16796 D25 2.16585 0.00002 0.00000 0.00679 0.00679 2.17264 D26 -2.01974 -0.00001 0.00000 0.00704 0.00704 -2.01269 D27 -0.00427 0.00002 0.00000 0.00755 0.00755 0.00327 D28 -2.10219 0.00006 0.00000 0.00770 0.00770 -2.09449 D29 -0.00459 0.00002 0.00000 0.00795 0.00795 0.00336 D30 2.01087 0.00005 0.00000 0.00846 0.00846 2.01933 D31 1.12881 -0.00001 0.00000 0.00046 0.00046 1.12927 D32 -1.63751 0.00002 0.00000 -0.00225 -0.00225 -1.63976 D33 -0.60611 0.00007 0.00000 0.00473 0.00473 -0.60138 D34 2.91076 0.00010 0.00000 0.00202 0.00203 2.91278 D35 3.06908 0.00008 0.00000 0.00019 0.00019 3.06928 D36 0.30276 0.00011 0.00000 -0.00251 -0.00251 0.30025 D37 -1.12529 0.00000 0.00000 -0.00378 -0.00378 -1.12907 D38 0.60755 0.00005 0.00000 -0.00545 -0.00545 0.60210 D39 -3.07023 -0.00001 0.00000 -0.00096 -0.00095 -3.07118 D40 1.64093 -0.00002 0.00000 -0.00090 -0.00090 1.64004 D41 -2.90941 0.00003 0.00000 -0.00257 -0.00257 -2.91198 D42 -0.30401 -0.00003 0.00000 0.00193 0.00193 -0.30208 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.011159 0.001800 NO RMS Displacement 0.003362 0.001200 NO Predicted change in Energy=-8.476390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077644 0.621349 2.494184 2 6 0 0.053126 1.157538 1.738708 3 6 0 -0.632934 0.400732 0.809334 4 6 0 0.863736 -0.068431 -0.648508 5 6 0 1.996206 0.546997 -0.152604 6 6 0 2.574385 0.153575 1.038381 7 1 0 1.631822 1.252632 3.163156 8 1 0 0.025675 2.227652 1.626323 9 1 0 2.217402 1.539000 -0.507212 10 1 0 2.549776 -0.885687 1.308974 11 1 0 3.415793 0.697905 1.424438 12 1 0 1.013201 -0.407145 2.797558 13 1 0 -1.381027 0.864005 0.193771 14 1 0 -0.799551 -0.641097 1.011192 15 1 0 0.730340 -1.121540 -0.484046 16 1 0 0.404085 0.307967 -1.543092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381260 0.000000 3 C 2.411114 1.381003 0.000000 4 C 3.224604 2.803371 2.141364 0.000000 5 C 2.802636 2.779456 2.803407 1.380999 0.000000 6 C 2.139722 2.802703 3.224972 2.412716 1.381129 7 H 1.073851 2.128469 3.375698 4.106574 3.409540 8 H 2.107139 1.076350 2.106863 3.339042 3.142002 9 H 3.339088 3.142253 3.339664 2.106231 1.076450 10 H 2.417241 3.254643 3.469029 2.709682 2.120197 11 H 2.572383 3.408453 4.105953 3.375999 2.127219 12 H 1.074239 2.119231 2.704711 3.465897 3.252713 13 H 3.375773 2.128329 1.073863 2.572515 3.409717 14 H 2.704976 2.119298 1.074205 2.418486 3.253036 15 H 3.468160 3.254758 2.418401 1.074189 2.120445 16 H 4.105057 3.408101 2.572532 1.073887 2.127308 6 7 8 9 10 6 C 0.000000 7 H 2.571191 0.000000 8 H 3.338173 2.427392 0.000000 9 H 2.106109 3.727802 3.135264 0.000000 10 H 1.074193 2.975406 4.020532 3.047640 0.000000 11 H 1.073919 2.552139 3.724753 2.423810 1.808613 12 H 2.417934 1.808650 3.047812 4.019836 2.192247 13 H 4.106502 4.248005 2.427045 3.727691 4.444807 14 H 3.466365 3.758821 3.047803 4.019996 3.371422 15 H 2.710019 4.444260 4.020858 3.048009 2.565325 16 H 3.376098 4.954645 3.724725 2.424171 3.763387 11 12 13 14 15 11 H 0.000000 12 H 2.979772 0.000000 13 H 4.954958 3.758704 0.000000 14 H 4.442163 2.555759 1.808763 0.000000 15 H 3.763555 3.370355 2.976524 2.192517 0.000000 16 H 4.246018 4.441132 2.551959 2.978897 1.808732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068911 1.206415 -0.178760 2 6 0 1.389477 0.001215 0.415050 3 6 0 1.071918 -1.204697 -0.178332 4 6 0 -1.069445 -1.207193 -0.178534 5 6 0 -1.389978 -0.001208 0.413089 6 6 0 -1.070811 1.205522 -0.178055 7 1 0 1.274205 2.125159 0.337883 8 1 0 1.566508 0.001531 1.476741 9 1 0 -1.568753 -0.001341 1.474589 10 1 0 -1.097076 1.281835 -1.249212 11 1 0 -1.277928 2.121876 0.342235 12 1 0 1.095168 1.278424 -1.250261 13 1 0 1.278232 -2.122844 0.338991 14 1 0 1.097723 -1.277334 -1.249767 15 1 0 -1.094785 -1.283489 -1.249711 16 1 0 -1.273726 -2.124140 0.341766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372927 3.7578506 2.3805986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8536912718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000068 0.000462 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602800853 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445939 -0.000077594 0.000048336 2 6 -0.000238834 0.000048406 -0.000014995 3 6 -0.000157057 0.000032523 -0.000086349 4 6 -0.000081272 0.000036930 -0.000208425 5 6 -0.000036883 0.000183253 -0.000372662 6 6 0.000119145 -0.000048109 0.000508151 7 1 -0.000001588 0.000048637 0.000039012 8 1 0.000019092 -0.000018294 -0.000005155 9 1 -0.000087648 -0.000014030 0.000043170 10 1 -0.000000036 -0.000043360 -0.000020234 11 1 0.000045679 -0.000060965 0.000066609 12 1 0.000037818 0.000004332 0.000074165 13 1 -0.000027695 0.000028197 -0.000005611 14 1 -0.000039915 -0.000023759 -0.000047405 15 1 0.000015182 -0.000007090 0.000061037 16 1 -0.000011928 -0.000089076 -0.000079644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508151 RMS 0.000133715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565519 RMS 0.000091539 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21248 0.00284 0.01248 0.01538 0.02092 Eigenvalues --- 0.02360 0.04138 0.05228 0.05319 0.06085 Eigenvalues --- 0.06291 0.06362 0.06598 0.06674 0.07133 Eigenvalues --- 0.07479 0.07908 0.08286 0.08332 0.08688 Eigenvalues --- 0.09886 0.10361 0.11673 0.14988 0.15000 Eigenvalues --- 0.15871 0.19265 0.22469 0.36026 0.36029 Eigenvalues --- 0.36030 0.36054 0.36057 0.36058 0.36103 Eigenvalues --- 0.36175 0.36365 0.36982 0.39419 0.39973 Eigenvalues --- 0.42463 0.474911000.000001000.000001000.00000 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 R13 R10 R1 1 0.60317 -0.54836 0.18203 -0.18045 0.17625 R5 D3 D4 D36 D39 1 -0.16907 0.13647 0.12754 -0.12551 -0.12182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17625 0.00022 -0.21248 2 R2 -0.57921 -0.54836 0.00000 0.00284 3 R3 0.00418 -0.00113 -0.00010 0.01248 4 R4 0.00347 -0.00156 -0.00003 0.01538 5 R5 -0.06446 -0.16907 -0.00005 0.02092 6 R6 -0.00001 0.01742 -0.00007 0.02360 7 R7 0.57964 0.60317 -0.00001 0.04138 8 R8 -0.00417 -0.00353 -0.00006 0.05228 9 R9 -0.00346 -0.00138 0.00004 0.05319 10 R10 -0.06463 -0.18045 -0.00002 0.06085 11 R11 -0.00346 -0.00142 0.00002 0.06291 12 R12 -0.00417 -0.00356 -0.00002 0.06362 13 R13 0.06464 0.18203 -0.00001 0.06598 14 R14 0.00001 0.02183 0.00001 0.06674 15 R15 0.00347 -0.00179 -0.00006 0.07133 16 R16 0.00418 -0.00174 -0.00005 0.07479 17 A1 0.10805 0.09877 -0.00003 0.07908 18 A2 -0.04597 -0.02397 0.00002 0.08286 19 A3 -0.02056 -0.03452 0.00004 0.08332 20 A4 0.04600 -0.00727 0.00002 0.08688 21 A5 0.00923 0.04398 -0.00004 0.09886 22 A6 -0.01830 -0.01202 -0.00002 0.10361 23 A7 -0.00001 -0.04856 0.00010 0.11673 24 A8 -0.00993 0.02870 0.00005 0.14988 25 A9 0.00996 0.02111 -0.00004 0.15000 26 A10 -0.10825 -0.10441 -0.00001 0.15871 27 A11 0.04591 0.04697 0.00003 0.19265 28 A12 0.02036 0.01422 0.00019 0.22469 29 A13 -0.04601 -0.03032 0.00000 0.36026 30 A14 -0.00896 0.00057 -0.00001 0.36029 31 A15 0.01824 0.00817 -0.00001 0.36030 32 A16 -0.10851 -0.09402 0.00000 0.36054 33 A17 -0.00860 0.00942 0.00001 0.36057 34 A18 -0.04614 -0.03430 0.00001 0.36058 35 A19 0.02032 0.01261 0.00005 0.36103 36 A20 0.04596 0.04143 0.00006 0.36175 37 A21 0.01818 0.00764 0.00002 0.36365 38 A22 0.00007 -0.04253 -0.00003 0.36982 39 A23 0.00988 0.02410 0.00004 0.39419 40 A24 -0.00987 0.02237 0.00027 0.39973 41 A25 0.10806 0.09181 0.00004 0.42463 42 A26 0.00903 0.05169 0.00072 0.47491 43 A27 0.04628 0.00342 0.000001000.00000 44 A28 -0.02042 -0.02729 0.000001000.00000 45 A29 -0.04618 -0.03418 0.000001000.00000 46 A30 -0.01832 -0.01418 0.000001000.00000 47 D1 0.05497 0.08741 0.000001000.00000 48 D2 0.05287 0.07848 0.000001000.00000 49 D3 0.16646 0.13647 0.000001000.00000 50 D4 0.16435 0.12754 0.000001000.00000 51 D5 -0.01352 -0.01224 0.000001000.00000 52 D6 -0.01563 -0.02117 0.000001000.00000 53 D7 0.00001 -0.01218 0.000001000.00000 54 D8 0.00069 -0.01399 0.000001000.00000 55 D9 0.01186 -0.01169 0.000001000.00000 56 D10 -0.01187 -0.02213 0.000001000.00000 57 D11 -0.01118 -0.02394 0.000001000.00000 58 D12 -0.00002 -0.02164 0.000001000.00000 59 D13 -0.00074 -0.01895 0.000001000.00000 60 D14 -0.00005 -0.02076 0.000001000.00000 61 D15 0.01111 -0.01846 0.000001000.00000 62 D16 0.05443 0.02039 0.000001000.00000 63 D17 0.16609 0.10930 0.000001000.00000 64 D18 -0.01398 -0.03642 0.000001000.00000 65 D19 0.05250 0.03086 0.000001000.00000 66 D20 0.16416 0.11977 0.000001000.00000 67 D21 -0.01591 -0.02595 0.000001000.00000 68 D22 0.00012 -0.00284 0.000001000.00000 69 D23 0.00082 -0.00257 0.000001000.00000 70 D24 0.01202 0.00331 0.000001000.00000 71 D25 -0.01180 -0.00545 0.000001000.00000 72 D26 -0.01110 -0.00518 0.000001000.00000 73 D27 0.00010 0.00070 0.000001000.00000 74 D28 -0.00062 -0.00056 0.000001000.00000 75 D29 0.00008 -0.00030 0.000001000.00000 76 D30 0.01128 0.00558 0.000001000.00000 77 D31 -0.05422 -0.01931 0.000001000.00000 78 D32 -0.05245 -0.03659 0.000001000.00000 79 D33 0.01421 0.02157 0.000001000.00000 80 D34 0.01597 0.00429 0.000001000.00000 81 D35 -0.16588 -0.10823 0.000001000.00000 82 D36 -0.16412 -0.12551 0.000001000.00000 83 D37 -0.05498 -0.06942 0.000001000.00000 84 D38 0.01359 0.03790 0.000001000.00000 85 D39 -0.16641 -0.12182 0.000001000.00000 86 D40 -0.05274 -0.05178 0.000001000.00000 87 D41 0.01583 0.05553 0.000001000.00000 88 D42 -0.16416 -0.10419 0.000001000.00000 RFO step: Lambda0=2.286682051D-07 Lambda=-3.02858680D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099591 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61020 0.00042 0.00000 0.00071 0.00071 2.61092 R2 4.04349 -0.00013 0.00000 -0.00033 -0.00033 4.04316 R3 2.02928 0.00005 0.00000 0.00016 0.00016 2.02944 R4 2.03002 0.00001 0.00000 0.00004 0.00004 2.03006 R5 2.60972 0.00022 0.00000 0.00071 0.00071 2.61042 R6 2.03401 -0.00002 0.00000 0.00001 0.00001 2.03402 R7 4.04659 0.00012 0.00000 -0.00067 -0.00067 4.04592 R8 2.02931 0.00003 0.00000 0.00012 0.00012 2.02943 R9 2.02995 0.00002 0.00000 0.00003 0.00003 2.02998 R10 2.60971 0.00019 0.00000 0.00069 0.00069 2.61040 R11 2.02992 0.00001 0.00000 0.00004 0.00004 2.02996 R12 2.02935 0.00004 0.00000 0.00010 0.00010 2.02945 R13 2.60996 0.00057 0.00000 0.00110 0.00110 2.61106 R14 2.03419 -0.00005 0.00000 -0.00010 -0.00010 2.03409 R15 2.02993 0.00004 0.00000 0.00011 0.00011 2.03004 R16 2.02941 0.00003 0.00000 0.00007 0.00007 2.02948 A1 1.80449 -0.00001 0.00000 0.00001 0.00001 1.80451 A2 2.08898 0.00000 0.00000 -0.00053 -0.00053 2.08846 A3 2.07330 0.00001 0.00000 0.00072 0.00072 2.07402 A4 1.76336 0.00004 0.00000 0.00004 0.00004 1.76340 A5 1.59560 0.00000 0.00000 -0.00007 -0.00007 1.59552 A6 2.00189 -0.00002 0.00000 -0.00015 -0.00015 2.00174 A7 2.12213 0.00017 0.00000 0.00124 0.00124 2.12337 A8 2.05101 -0.00009 0.00000 -0.00070 -0.00070 2.05030 A9 2.05093 -0.00008 0.00000 -0.00059 -0.00058 2.05035 A10 1.80391 -0.00003 0.00000 0.00017 0.00017 1.80408 A11 2.08912 0.00001 0.00000 -0.00060 -0.00060 2.08852 A12 2.07383 0.00001 0.00000 0.00090 0.00090 2.07473 A13 1.76315 0.00003 0.00000 0.00009 0.00009 1.76324 A14 1.59465 -0.00001 0.00000 -0.00036 -0.00036 1.59429 A15 2.00211 -0.00002 0.00000 -0.00023 -0.00023 2.00189 A16 1.80395 -0.00006 0.00000 0.00009 0.00009 1.80404 A17 1.59457 0.00000 0.00000 -0.00041 -0.00041 1.59415 A18 1.76316 0.00006 0.00000 0.00006 0.00006 1.76322 A19 2.07573 -0.00001 0.00000 -0.00032 -0.00032 2.07541 A20 2.08741 0.00002 0.00000 0.00053 0.00053 2.08794 A21 2.00205 -0.00002 0.00000 -0.00012 -0.00012 2.00193 A22 2.12469 0.00013 0.00000 -0.00020 -0.00020 2.12449 A23 2.04980 -0.00010 0.00000 -0.00010 -0.00010 2.04970 A24 2.04942 -0.00003 0.00000 0.00025 0.00025 2.04967 A25 1.80451 -0.00003 0.00000 0.00008 0.00008 1.80459 A26 1.59489 0.00004 0.00000 0.00008 0.00008 1.59497 A27 1.76467 -0.00001 0.00000 -0.00060 -0.00060 1.76408 A28 2.07513 0.00000 0.00000 -0.00024 -0.00024 2.07489 A29 2.08702 0.00003 0.00000 0.00056 0.00056 2.08758 A30 2.00179 -0.00003 0.00000 -0.00013 -0.00013 2.00166 D1 1.13278 -0.00004 0.00000 -0.00146 -0.00146 1.13132 D2 -1.63711 -0.00002 0.00000 -0.00118 -0.00118 -1.63828 D3 3.07418 0.00000 0.00000 -0.00165 -0.00165 3.07252 D4 0.30429 0.00002 0.00000 -0.00137 -0.00137 0.30292 D5 -0.59862 -0.00003 0.00000 -0.00162 -0.00162 -0.60023 D6 2.91468 -0.00001 0.00000 -0.00133 -0.00133 2.91335 D7 -0.00234 0.00002 0.00000 0.00121 0.00121 -0.00113 D8 -2.09975 0.00002 0.00000 0.00142 0.00142 -2.09834 D9 2.16747 0.00004 0.00000 0.00160 0.00160 2.16907 D10 -2.17375 0.00001 0.00000 0.00176 0.00176 -2.17198 D11 2.01203 0.00001 0.00000 0.00197 0.00197 2.01400 D12 -0.00394 0.00004 0.00000 0.00216 0.00216 -0.00178 D13 2.09338 0.00003 0.00000 0.00193 0.00193 2.09531 D14 -0.00404 0.00003 0.00000 0.00214 0.00214 -0.00190 D15 -2.02000 0.00005 0.00000 0.00232 0.00232 -2.01768 D16 -1.13200 0.00003 0.00000 0.00116 0.00116 -1.13083 D17 -3.07279 0.00001 0.00000 0.00122 0.00122 -3.07157 D18 0.59810 0.00000 0.00000 0.00114 0.00114 0.59924 D19 1.63790 0.00001 0.00000 0.00086 0.00086 1.63876 D20 -0.30289 -0.00001 0.00000 0.00091 0.00091 -0.30198 D21 -2.91519 -0.00002 0.00000 0.00083 0.00083 -2.91436 D22 0.00140 -0.00002 0.00000 -0.00084 -0.00084 0.00057 D23 2.09925 -0.00004 0.00000 -0.00128 -0.00128 2.09798 D24 -2.16796 -0.00005 0.00000 -0.00148 -0.00148 -2.16945 D25 2.17264 0.00000 0.00000 -0.00139 -0.00139 2.17125 D26 -2.01269 -0.00002 0.00000 -0.00183 -0.00183 -2.01453 D27 0.00327 -0.00003 0.00000 -0.00204 -0.00204 0.00123 D28 -2.09449 -0.00002 0.00000 -0.00170 -0.00170 -2.09619 D29 0.00336 -0.00004 0.00000 -0.00214 -0.00214 0.00122 D30 2.01933 -0.00005 0.00000 -0.00234 -0.00234 2.01699 D31 1.12927 -0.00002 0.00000 0.00026 0.00026 1.12953 D32 -1.63976 -0.00001 0.00000 0.00035 0.00035 -1.63941 D33 -0.60138 0.00002 0.00000 0.00081 0.00081 -0.60057 D34 2.91278 0.00003 0.00000 0.00090 0.00090 2.91368 D35 3.06928 0.00003 0.00000 0.00065 0.00065 3.06993 D36 0.30025 0.00004 0.00000 0.00074 0.00074 0.30099 D37 -1.12907 -0.00001 0.00000 -0.00047 -0.00047 -1.12954 D38 0.60210 0.00001 0.00000 -0.00040 -0.00040 0.60170 D39 -3.07118 0.00001 0.00000 -0.00005 -0.00005 -3.07123 D40 1.64004 -0.00004 0.00000 -0.00063 -0.00063 1.63940 D41 -2.91198 -0.00001 0.00000 -0.00057 -0.00057 -2.91254 D42 -0.30208 -0.00002 0.00000 -0.00021 -0.00021 -0.30229 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.004225 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-1.399990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078355 0.621463 2.494635 2 6 0 0.052966 1.156762 1.739020 3 6 0 -0.633169 0.400572 0.808645 4 6 0 0.863447 -0.068396 -0.648793 5 6 0 1.996167 0.547279 -0.152756 6 6 0 2.574566 0.153384 1.038644 7 1 0 1.632369 1.254023 3.162673 8 1 0 0.024939 2.226929 1.627223 9 1 0 2.217035 1.539356 -0.507194 10 1 0 2.549545 -0.886011 1.308921 11 1 0 3.416008 0.697274 1.425348 12 1 0 1.015144 -0.406758 2.799267 13 1 0 -1.380720 0.865105 0.193260 14 1 0 -0.800715 -0.641422 1.008957 15 1 0 0.730157 -1.121436 -0.483676 16 1 0 0.403584 0.307325 -1.543614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381637 0.000000 3 C 2.412607 1.381377 0.000000 4 C 3.225404 2.803488 2.141008 0.000000 5 C 2.802955 2.779624 2.803431 1.381363 0.000000 6 C 2.139546 2.802813 3.225457 2.413413 1.381713 7 H 1.073936 2.128558 3.376757 4.106983 3.409384 8 H 2.107038 1.076355 2.106835 3.339440 3.142497 9 H 3.339176 3.142458 3.339449 2.106447 1.076395 10 H 2.417188 3.254353 3.469185 2.709994 2.120624 11 H 2.571720 3.408749 4.106603 3.376963 2.128111 12 H 1.074261 2.120026 2.707637 3.467942 3.253772 13 H 3.376794 2.128354 1.073928 2.572306 3.409414 14 H 2.707956 2.120196 1.074220 2.417836 3.253481 15 H 3.468324 3.254097 2.417697 1.074208 2.120589 16 H 4.106270 3.408836 2.572290 1.073939 2.128001 6 7 8 9 10 6 C 0.000000 7 H 2.571117 0.000000 8 H 3.338654 2.426516 0.000000 9 H 2.106742 3.727086 3.135885 0.000000 10 H 1.074252 2.976131 4.020615 3.048154 0.000000 11 H 1.073955 2.551398 3.725580 2.425151 1.808620 12 H 2.417716 1.808653 3.048032 4.020521 2.192077 13 H 4.106764 4.248220 2.426250 3.726806 4.445007 14 H 3.467726 3.761795 3.048179 4.020114 3.372543 15 H 2.710068 4.444395 4.020544 3.048142 2.564956 16 H 3.377117 4.955329 3.725917 2.425009 3.763795 11 12 13 14 15 11 H 0.000000 12 H 2.978370 0.000000 13 H 4.955280 3.761526 0.000000 14 H 4.443674 2.560786 1.808698 0.000000 15 H 3.763757 3.371898 2.976640 2.191332 0.000000 16 H 4.247528 4.443483 2.551781 2.977596 1.808723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069818 1.206340 -0.178533 2 6 0 1.389659 0.000042 0.414315 3 6 0 1.070588 -1.206267 -0.178321 4 6 0 -1.070420 -1.206669 -0.178476 5 6 0 -1.389965 -0.000145 0.413430 6 6 0 -1.069728 1.206743 -0.178179 7 1 0 1.275645 2.124230 0.339589 8 1 0 1.567481 0.000164 1.475879 9 1 0 -1.568404 -0.000282 1.474931 10 1 0 -1.095859 1.282603 -1.249431 11 1 0 -1.275752 2.123684 0.341583 12 1 0 1.096216 1.280156 -1.249929 13 1 0 1.276122 -2.123990 0.340198 14 1 0 1.095917 -1.280630 -1.249664 15 1 0 -1.095415 -1.282353 -1.249724 16 1 0 -1.275659 -2.123843 0.341152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341509 3.7583250 2.3797985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8180982491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000035 0.000422 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802207 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206619 -0.000020095 -0.000181483 2 6 -0.000211832 -0.000171228 -0.000015554 3 6 0.000019264 0.000195744 0.000158431 4 6 0.000201980 0.000117524 -0.000001731 5 6 -0.000055170 -0.000135440 -0.000110920 6 6 -0.000193786 0.000070728 0.000118823 7 1 -0.000059067 0.000011706 0.000024840 8 1 0.000036158 -0.000012876 -0.000041803 9 1 -0.000046652 0.000008921 0.000049058 10 1 0.000010437 -0.000004244 -0.000059920 11 1 0.000024204 -0.000045862 -0.000019297 12 1 -0.000003977 0.000018925 0.000029666 13 1 -0.000015091 0.000008324 0.000035506 14 1 -0.000003520 0.000010564 0.000025702 15 1 0.000049709 -0.000001194 0.000019592 16 1 0.000040725 -0.000051497 -0.000030911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211832 RMS 0.000090122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228129 RMS 0.000045529 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20724 0.00191 0.00523 0.01692 0.02008 Eigenvalues --- 0.02279 0.04137 0.05106 0.05301 0.06195 Eigenvalues --- 0.06331 0.06406 0.06598 0.06712 0.07159 Eigenvalues --- 0.07486 0.07903 0.08286 0.08323 0.08681 Eigenvalues --- 0.09883 0.10373 0.11373 0.14985 0.14997 Eigenvalues --- 0.15872 0.19266 0.22436 0.36026 0.36029 Eigenvalues --- 0.36030 0.36054 0.36057 0.36058 0.36107 Eigenvalues --- 0.36202 0.36365 0.36978 0.39449 0.39879 Eigenvalues --- 0.42471 0.486341000.000001000.000001000.00000 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 R13 R1 R10 1 0.60897 -0.54641 0.18686 0.17918 -0.17661 R5 D20 D39 D36 D17 1 -0.16585 0.13333 -0.12625 -0.12228 0.12162 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17918 0.00025 -0.20724 2 R2 -0.57929 -0.54641 -0.00002 0.00191 3 R3 0.00418 -0.00024 0.00005 0.00523 4 R4 0.00347 -0.00147 -0.00002 0.01692 5 R5 -0.06449 -0.16585 -0.00003 0.02008 6 R6 -0.00001 0.01810 -0.00003 0.02279 7 R7 0.57965 0.60897 0.00000 0.04137 8 R8 -0.00417 -0.00295 -0.00004 0.05106 9 R9 -0.00346 -0.00164 0.00001 0.05301 10 R10 -0.06458 -0.17661 -0.00004 0.06195 11 R11 -0.00346 -0.00153 -0.00002 0.06331 12 R12 -0.00417 -0.00329 0.00003 0.06406 13 R13 0.06460 0.18686 -0.00002 0.06598 14 R14 0.00001 0.02175 0.00006 0.06712 15 R15 0.00347 -0.00119 0.00001 0.07159 16 R16 0.00418 -0.00154 0.00000 0.07486 17 A1 0.10809 0.09901 -0.00001 0.07903 18 A2 -0.04599 -0.03123 0.00000 0.08286 19 A3 -0.02054 -0.02490 -0.00003 0.08323 20 A4 0.04610 -0.00868 0.00002 0.08681 21 A5 0.00908 0.04365 0.00000 0.09883 22 A6 -0.01829 -0.01319 0.00001 0.10373 23 A7 -0.00003 -0.03643 0.00012 0.11373 24 A8 -0.00988 0.02227 0.00000 0.14985 25 A9 0.00993 0.01632 -0.00001 0.14997 26 A10 -0.10824 -0.10491 -0.00001 0.15872 27 A11 0.04593 0.04110 0.00001 0.19266 28 A12 0.02033 0.02547 0.00005 0.22436 29 A13 -0.04611 -0.03110 0.00000 0.36026 30 A14 -0.00885 -0.00515 0.00000 0.36029 31 A15 0.01822 0.00660 0.00000 0.36030 32 A16 -0.10841 -0.09402 0.00000 0.36054 33 A17 -0.00866 0.00135 0.00000 0.36057 34 A18 -0.04613 -0.03464 0.00000 0.36058 35 A19 0.02032 0.00931 -0.00001 0.36107 36 A20 0.04594 0.04888 -0.00003 0.36202 37 A21 0.01817 0.00720 0.00000 0.36365 38 A22 0.00008 -0.04796 -0.00003 0.36978 39 A23 0.00987 0.02631 -0.00006 0.39449 40 A24 -0.00988 0.02658 0.00006 0.39879 41 A25 0.10804 0.09242 0.00010 0.42471 42 A26 0.00903 0.05369 -0.00026 0.48634 43 A27 0.04626 -0.00593 0.000001000.00000 44 A28 -0.02044 -0.03037 0.000001000.00000 45 A29 -0.04611 -0.02733 0.000001000.00000 46 A30 -0.01831 -0.01475 0.000001000.00000 47 D1 0.05483 0.07138 0.000001000.00000 48 D2 0.05276 0.06087 0.000001000.00000 49 D3 0.16636 0.11532 0.000001000.00000 50 D4 0.16429 0.10481 0.000001000.00000 51 D5 -0.01363 -0.03130 0.000001000.00000 52 D6 -0.01570 -0.04181 0.000001000.00000 53 D7 -0.00002 0.00805 0.000001000.00000 54 D8 0.00068 0.00876 0.000001000.00000 55 D9 0.01184 0.01234 0.000001000.00000 56 D10 -0.01190 0.00663 0.000001000.00000 57 D11 -0.01121 0.00734 0.000001000.00000 58 D12 -0.00004 0.01093 0.000001000.00000 59 D13 -0.00076 0.01126 0.000001000.00000 60 D14 -0.00006 0.01197 0.000001000.00000 61 D15 0.01110 0.01555 0.000001000.00000 62 D16 0.05440 0.02869 0.000001000.00000 63 D17 0.16607 0.12162 0.000001000.00000 64 D18 -0.01401 -0.03165 0.000001000.00000 65 D19 0.05246 0.04040 0.000001000.00000 66 D20 0.16412 0.13333 0.000001000.00000 67 D21 -0.01596 -0.01993 0.000001000.00000 68 D22 0.00007 -0.00756 0.000001000.00000 69 D23 0.00082 -0.01301 0.000001000.00000 70 D24 0.01201 -0.00943 0.000001000.00000 71 D25 -0.01186 -0.01717 0.000001000.00000 72 D26 -0.01111 -0.02262 0.000001000.00000 73 D27 0.00008 -0.01904 0.000001000.00000 74 D28 -0.00067 -0.01527 0.000001000.00000 75 D29 0.00008 -0.02072 0.000001000.00000 76 D30 0.01127 -0.01714 0.000001000.00000 77 D31 -0.05424 -0.01518 0.000001000.00000 78 D32 -0.05245 -0.03639 0.000001000.00000 79 D33 0.01415 0.03633 0.000001000.00000 80 D34 0.01594 0.01512 0.000001000.00000 81 D35 -0.16593 -0.10107 0.000001000.00000 82 D36 -0.16414 -0.12228 0.000001000.00000 83 D37 -0.05489 -0.08175 0.000001000.00000 84 D38 0.01362 0.02725 0.000001000.00000 85 D39 -0.16639 -0.12625 0.000001000.00000 86 D40 -0.05268 -0.06060 0.000001000.00000 87 D41 0.01584 0.04841 0.000001000.00000 88 D42 -0.16418 -0.10509 0.000001000.00000 RFO step: Lambda0=3.101709297D-07 Lambda=-1.27630737D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144328 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.00000 0.00000 -0.00049 -0.00049 2.61043 R2 4.04316 -0.00011 0.00000 -0.00027 -0.00027 4.04288 R3 2.02944 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R4 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R5 2.61042 -0.00023 0.00000 -0.00033 -0.00033 2.61010 R6 2.03402 -0.00001 0.00000 0.00000 0.00000 2.03402 R7 4.04592 0.00017 0.00000 -0.00202 -0.00202 4.04389 R8 2.02943 -0.00001 0.00000 0.00004 0.00004 2.02947 R9 2.02998 0.00000 0.00000 -0.00005 -0.00005 2.02993 R10 2.61040 -0.00022 0.00000 -0.00037 -0.00037 2.61002 R11 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 R12 2.02945 -0.00001 0.00000 -0.00005 -0.00005 2.02940 R13 2.61106 -0.00006 0.00000 -0.00083 -0.00083 2.61023 R14 2.03409 -0.00002 0.00000 -0.00010 -0.00010 2.03399 R15 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R16 2.02948 -0.00001 0.00000 -0.00005 -0.00005 2.02943 A1 1.80451 0.00002 0.00000 0.00000 0.00000 1.80451 A2 2.08846 -0.00002 0.00000 -0.00081 -0.00081 2.08765 A3 2.07402 -0.00001 0.00000 0.00068 0.00068 2.07470 A4 1.76340 0.00003 0.00000 0.00020 0.00021 1.76361 A5 1.59552 0.00001 0.00000 0.00016 0.00016 1.59569 A6 2.00174 0.00000 0.00000 -0.00001 -0.00001 2.00173 A7 2.12337 0.00000 0.00000 0.00098 0.00098 2.12436 A8 2.05030 0.00000 0.00000 -0.00053 -0.00052 2.04978 A9 2.05035 0.00000 0.00000 -0.00059 -0.00059 2.04975 A10 1.80408 -0.00002 0.00000 0.00044 0.00044 1.80452 A11 2.08852 0.00000 0.00000 -0.00104 -0.00104 2.08748 A12 2.07473 -0.00003 0.00000 0.00032 0.00032 2.07505 A13 1.76324 0.00004 0.00000 0.00111 0.00111 1.76435 A14 1.59429 0.00001 0.00000 0.00040 0.00040 1.59469 A15 2.00189 0.00001 0.00000 -0.00024 -0.00024 2.00165 A16 1.80404 -0.00001 0.00000 0.00040 0.00040 1.80444 A17 1.59415 0.00002 0.00000 0.00074 0.00074 1.59490 A18 1.76322 0.00004 0.00000 0.00052 0.00052 1.76373 A19 2.07541 -0.00003 0.00000 -0.00132 -0.00132 2.07409 A20 2.08794 0.00000 0.00000 0.00060 0.00060 2.08854 A21 2.00193 0.00000 0.00000 -0.00017 -0.00017 2.00176 A22 2.12449 -0.00002 0.00000 -0.00121 -0.00121 2.12328 A23 2.04970 0.00001 0.00000 0.00070 0.00070 2.05039 A24 2.04967 0.00000 0.00000 0.00055 0.00055 2.05022 A25 1.80459 0.00003 0.00000 0.00021 0.00021 1.80480 A26 1.59497 0.00003 0.00000 0.00027 0.00027 1.59524 A27 1.76408 0.00000 0.00000 -0.00028 -0.00028 1.76380 A28 2.07489 -0.00002 0.00000 -0.00080 -0.00080 2.07409 A29 2.08758 -0.00001 0.00000 0.00055 0.00055 2.08813 A30 2.00166 0.00000 0.00000 0.00011 0.00011 2.00178 D1 1.13132 -0.00001 0.00000 -0.00141 -0.00141 1.12991 D2 -1.63828 0.00002 0.00000 -0.00085 -0.00085 -1.63914 D3 3.07252 0.00003 0.00000 -0.00154 -0.00154 3.07099 D4 0.30292 0.00006 0.00000 -0.00098 -0.00098 0.30194 D5 -0.60023 -0.00003 0.00000 -0.00183 -0.00183 -0.60206 D6 2.91335 0.00000 0.00000 -0.00127 -0.00127 2.91208 D7 -0.00113 0.00001 0.00000 0.00043 0.00043 -0.00070 D8 -2.09834 0.00002 0.00000 0.00115 0.00115 -2.09718 D9 2.16907 0.00001 0.00000 0.00101 0.00101 2.17008 D10 -2.17198 0.00001 0.00000 0.00124 0.00124 -2.17075 D11 2.01400 0.00002 0.00000 0.00196 0.00196 2.01596 D12 -0.00178 0.00001 0.00000 0.00181 0.00181 0.00003 D13 2.09531 0.00001 0.00000 0.00119 0.00119 2.09649 D14 -0.00190 0.00002 0.00000 0.00191 0.00191 0.00001 D15 -2.01768 0.00001 0.00000 0.00176 0.00176 -2.01591 D16 -1.13083 0.00003 0.00000 0.00241 0.00241 -1.12842 D17 -3.07157 -0.00001 0.00000 0.00121 0.00122 -3.07036 D18 0.59924 0.00003 0.00000 0.00325 0.00325 0.60249 D19 1.63876 0.00000 0.00000 0.00187 0.00187 1.64063 D20 -0.30198 -0.00003 0.00000 0.00068 0.00068 -0.30130 D21 -2.91436 0.00000 0.00000 0.00271 0.00271 -2.91164 D22 0.00057 -0.00001 0.00000 -0.00281 -0.00281 -0.00225 D23 2.09798 -0.00004 0.00000 -0.00390 -0.00390 2.09407 D24 -2.16945 -0.00002 0.00000 -0.00385 -0.00385 -2.17330 D25 2.17125 0.00000 0.00000 -0.00331 -0.00331 2.16793 D26 -2.01453 -0.00002 0.00000 -0.00441 -0.00441 -2.01893 D27 0.00123 -0.00001 0.00000 -0.00435 -0.00435 -0.00312 D28 -2.09619 0.00002 0.00000 -0.00334 -0.00334 -2.09952 D29 0.00122 -0.00001 0.00000 -0.00443 -0.00443 -0.00320 D30 2.01699 0.00000 0.00000 -0.00437 -0.00437 2.01261 D31 1.12953 0.00000 0.00000 0.00159 0.00159 1.13112 D32 -1.63941 0.00001 0.00000 0.00133 0.00133 -1.63808 D33 -0.60057 -0.00001 0.00000 0.00090 0.00090 -0.59967 D34 2.91368 0.00000 0.00000 0.00064 0.00064 2.91432 D35 3.06993 0.00004 0.00000 0.00280 0.00280 3.07273 D36 0.30099 0.00005 0.00000 0.00254 0.00254 0.30353 D37 -1.12954 -0.00002 0.00000 -0.00027 -0.00027 -1.12981 D38 0.60170 0.00003 0.00000 -0.00009 -0.00009 0.60161 D39 -3.07123 -0.00003 0.00000 -0.00033 -0.00033 -3.07156 D40 1.63940 -0.00003 0.00000 0.00003 0.00003 1.63943 D41 -2.91254 0.00002 0.00000 0.00021 0.00021 -2.91234 D42 -0.30229 -0.00005 0.00000 -0.00004 -0.00004 -0.30233 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005577 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-4.830534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078493 0.620933 2.494500 2 6 0 0.052823 1.155868 1.739484 3 6 0 -0.632920 0.401201 0.807841 4 6 0 0.863605 -0.068718 -0.647810 5 6 0 1.995981 0.547987 -0.152815 6 6 0 2.574296 0.153774 1.038008 7 1 0 1.632069 1.254286 3.162145 8 1 0 0.024329 2.226150 1.628895 9 1 0 2.216406 1.540079 -0.507327 10 1 0 2.549107 -0.885915 1.307039 11 1 0 3.415749 0.697160 1.425318 12 1 0 1.016258 -0.407184 2.799619 13 1 0 -1.379763 0.867762 0.193091 14 1 0 -0.802754 -0.640566 1.007269 15 1 0 0.732229 -1.121740 -0.480987 16 1 0 0.403769 0.304374 -1.543714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381378 0.000000 3 C 2.412890 1.381205 0.000000 4 C 3.224268 2.802882 2.139937 0.000000 5 C 2.802746 2.779600 2.802771 1.381165 0.000000 6 C 2.139401 2.802515 3.224971 2.412042 1.381272 7 H 1.073933 2.127831 3.376489 4.105682 3.408848 8 H 2.106480 1.076358 2.106311 3.339789 3.142950 9 H 3.339258 3.142748 3.338468 2.106664 1.076342 10 H 2.417304 3.253816 3.468597 2.707427 2.119717 11 H 2.571328 3.408575 4.106165 3.376072 2.128027 12 H 1.074242 2.120195 2.709328 3.467366 3.254086 13 H 3.376453 2.127590 1.073951 2.572316 3.408453 14 H 2.709673 2.120219 1.074195 2.417240 3.254438 15 H 3.465593 3.252627 2.417449 1.074219 2.119612 16 H 4.106414 3.409925 2.571752 1.073914 2.128164 6 7 8 9 10 6 C 0.000000 7 H 2.571162 0.000000 8 H 3.338596 2.424913 0.000000 9 H 2.106653 3.726680 3.136772 0.000000 10 H 1.074227 2.977052 4.020329 3.047632 0.000000 11 H 1.073927 2.551170 3.725719 2.425706 1.808642 12 H 2.417732 1.808627 3.047781 4.020955 2.192397 13 H 4.105880 4.246859 2.424505 3.724920 4.444354 14 H 3.469350 3.763285 3.047712 4.020515 3.374171 15 H 2.706935 4.441579 4.020087 3.047746 2.560020 16 H 3.376264 4.955417 3.728625 2.426256 3.761124 11 12 13 14 15 11 H 0.000000 12 H 2.977555 0.000000 13 H 4.954233 3.763030 0.000000 14 H 4.445227 2.564330 1.808557 0.000000 15 H 3.760808 3.369517 2.978760 2.191485 0.000000 16 H 4.247523 4.443647 2.552427 2.975924 1.808612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068592 1.207146 -0.178960 2 6 0 1.389883 0.001266 0.413347 3 6 0 1.070951 -1.205742 -0.177532 4 6 0 -1.068985 -1.206704 -0.179039 5 6 0 -1.389715 -0.001323 0.414094 6 6 0 -1.070808 1.205338 -0.177668 7 1 0 1.273914 2.124669 0.340007 8 1 0 1.568865 0.002021 1.474720 9 1 0 -1.567905 -0.001990 1.475584 10 1 0 -1.097778 1.280189 -1.248945 11 1 0 -1.277255 2.122490 0.341496 12 1 0 1.094618 1.282053 -1.250271 13 1 0 1.277569 -2.122188 0.342859 14 1 0 1.097401 -1.282275 -1.248671 15 1 0 -1.094083 -1.279827 -1.250473 16 1 0 -1.274852 -2.125031 0.338247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360909 3.7592733 2.3805622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8522647102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000062 -0.000391 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801789 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149732 -0.000012713 0.000039254 2 6 -0.000087631 0.000138223 0.000080016 3 6 -0.000175225 -0.000006006 -0.000046432 4 6 -0.000080745 -0.000050700 -0.000148573 5 6 0.000060789 0.000075520 -0.000184019 6 6 0.000077723 -0.000021763 0.000274233 7 1 -0.000024212 -0.000027070 0.000060095 8 1 0.000075759 0.000012062 -0.000068770 9 1 -0.000046281 0.000030472 0.000018907 10 1 0.000013111 -0.000009275 0.000032726 11 1 0.000032611 -0.000027532 -0.000013907 12 1 0.000009679 -0.000013088 -0.000026941 13 1 -0.000028289 -0.000043504 0.000001258 14 1 0.000037830 -0.000033043 0.000012151 15 1 -0.000015874 -0.000021721 -0.000020095 16 1 0.000001023 0.000010138 -0.000009902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274233 RMS 0.000075877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302753 RMS 0.000049721 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20158 0.00290 0.00722 0.01657 0.02058 Eigenvalues --- 0.02342 0.04137 0.05025 0.05302 0.06173 Eigenvalues --- 0.06323 0.06410 0.06585 0.06700 0.07134 Eigenvalues --- 0.07456 0.07900 0.08285 0.08321 0.08675 Eigenvalues --- 0.09899 0.10379 0.11187 0.14984 0.14996 Eigenvalues --- 0.15877 0.19267 0.22513 0.36025 0.36029 Eigenvalues --- 0.36030 0.36054 0.36057 0.36058 0.36109 Eigenvalues --- 0.36210 0.36365 0.36994 0.39474 0.39892 Eigenvalues --- 0.42479 0.495431000.000001000.000001000.00000 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 R13 R10 R1 1 0.62560 -0.52550 0.18311 -0.17795 0.17655 R5 D20 D39 D17 D36 1 -0.16745 0.13310 -0.13069 0.11659 -0.11625 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.17655 0.00010 -0.20158 2 R2 -0.57943 -0.52550 0.00002 0.00290 3 R3 0.00418 -0.00044 -0.00005 0.00722 4 R4 0.00347 -0.00181 0.00006 0.01657 5 R5 -0.06457 -0.16745 -0.00004 0.02058 6 R6 -0.00001 0.01806 0.00005 0.02342 7 R7 0.57950 0.62560 -0.00001 0.04137 8 R8 -0.00418 -0.00320 0.00001 0.05025 9 R9 -0.00346 -0.00251 0.00000 0.05302 10 R10 -0.06454 -0.17795 -0.00002 0.06173 11 R11 -0.00346 -0.00215 0.00000 0.06323 12 R12 -0.00417 -0.00379 -0.00001 0.06410 13 R13 0.06453 0.18311 -0.00001 0.06585 14 R14 0.00001 0.02151 0.00000 0.06700 15 R15 0.00346 -0.00150 -0.00003 0.07134 16 R16 0.00418 -0.00190 -0.00004 0.07456 17 A1 0.10827 0.09361 -0.00001 0.07900 18 A2 -0.04607 -0.03210 0.00001 0.08285 19 A3 -0.02050 -0.02034 -0.00002 0.08321 20 A4 0.04618 -0.01243 0.00000 0.08675 21 A5 0.00886 0.04219 0.00002 0.09899 22 A6 -0.01830 -0.01124 0.00002 0.10379 23 A7 0.00003 -0.03147 0.00007 0.11187 24 A8 -0.00990 0.02036 0.00002 0.14984 25 A9 0.00986 0.01500 -0.00002 0.14996 26 A10 -0.10821 -0.10955 -0.00002 0.15877 27 A11 0.04611 0.04190 0.00000 0.19267 28 A12 0.02043 0.02742 0.00001 0.22513 29 A13 -0.04622 -0.02938 0.00001 0.36025 30 A14 -0.00888 -0.01066 -0.00001 0.36029 31 A15 0.01830 0.00847 0.00000 0.36030 32 A16 -0.10827 -0.09822 0.00000 0.36054 33 A17 -0.00892 -0.00290 0.00000 0.36057 34 A18 -0.04606 -0.03370 0.00001 0.36058 35 A19 0.02045 0.00538 -0.00001 0.36109 36 A20 0.04604 0.05473 0.00005 0.36210 37 A21 0.01827 0.00911 0.00001 0.36365 38 A22 -0.00003 -0.05066 0.00003 0.36994 39 A23 0.00993 0.02954 0.00005 0.39474 40 A24 -0.00987 0.02863 0.00008 0.39892 41 A25 0.10811 0.08765 -0.00004 0.42479 42 A26 0.00905 0.05441 0.00042 0.49543 43 A27 0.04616 -0.01274 0.000001000.00000 44 A28 -0.02052 -0.03165 0.000001000.00000 45 A29 -0.04606 -0.02286 0.000001000.00000 46 A30 -0.01833 -0.01242 0.000001000.00000 47 D1 0.05456 0.07561 0.000001000.00000 48 D2 0.05261 0.06019 0.000001000.00000 49 D3 0.16613 0.11058 0.000001000.00000 50 D4 0.16418 0.09515 0.000001000.00000 51 D5 -0.01386 -0.02373 0.000001000.00000 52 D6 -0.01581 -0.03916 0.000001000.00000 53 D7 -0.00012 0.01423 0.000001000.00000 54 D8 0.00061 0.01683 0.000001000.00000 55 D9 0.01180 0.01869 0.000001000.00000 56 D10 -0.01199 0.01752 0.000001000.00000 57 D11 -0.01126 0.02011 0.000001000.00000 58 D12 -0.00007 0.02197 0.000001000.00000 59 D13 -0.00081 0.02092 0.000001000.00000 60 D14 -0.00008 0.02352 0.000001000.00000 61 D15 0.01111 0.02537 0.000001000.00000 62 D16 0.05460 0.02304 0.000001000.00000 63 D17 0.16616 0.11659 0.000001000.00000 64 D18 -0.01386 -0.04603 0.000001000.00000 65 D19 0.05254 0.03955 0.000001000.00000 66 D20 0.16410 0.13310 0.000001000.00000 67 D21 -0.01592 -0.02952 0.000001000.00000 68 D22 0.00006 -0.01199 0.000001000.00000 69 D23 0.00081 -0.02352 0.000001000.00000 70 D24 0.01200 -0.01887 0.000001000.00000 71 D25 -0.01188 -0.02200 0.000001000.00000 72 D26 -0.01113 -0.03353 0.000001000.00000 73 D27 0.00005 -0.02888 0.000001000.00000 74 D28 -0.00068 -0.01927 0.000001000.00000 75 D29 0.00007 -0.03080 0.000001000.00000 76 D30 0.01126 -0.02615 0.000001000.00000 77 D31 -0.05450 -0.00178 0.000001000.00000 78 D32 -0.05260 -0.03126 0.000001000.00000 79 D33 0.01389 0.05844 0.000001000.00000 80 D34 0.01580 0.02896 0.000001000.00000 81 D35 -0.16611 -0.08678 0.000001000.00000 82 D36 -0.16421 -0.11625 0.000001000.00000 83 D37 -0.05473 -0.09583 0.000001000.00000 84 D38 0.01371 0.01064 0.000001000.00000 85 D39 -0.16628 -0.13069 0.000001000.00000 86 D40 -0.05261 -0.06617 0.000001000.00000 87 D41 0.01583 0.04030 0.000001000.00000 88 D42 -0.16416 -0.10104 0.000001000.00000 RFO step: Lambda0=4.489011501D-08 Lambda=-1.39817355D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121659 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61043 0.00017 0.00000 0.00028 0.00028 2.61071 R2 4.04288 -0.00002 0.00000 0.00052 0.00052 4.04340 R3 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61010 0.00018 0.00000 0.00031 0.00031 2.61041 R6 2.03402 0.00002 0.00000 0.00001 0.00001 2.03403 R7 4.04389 0.00009 0.00000 0.00066 0.00066 4.04455 R8 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R9 2.02993 0.00003 0.00000 0.00006 0.00006 2.03000 R10 2.61002 0.00018 0.00000 0.00040 0.00040 2.61042 R11 2.02998 0.00002 0.00000 0.00001 0.00001 2.02999 R12 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R13 2.61023 0.00030 0.00000 0.00048 0.00048 2.61071 R14 2.03399 0.00001 0.00000 0.00006 0.00006 2.03406 R15 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 R16 2.02943 0.00001 0.00000 0.00002 0.00002 2.02945 A1 1.80451 0.00002 0.00000 0.00000 0.00000 1.80451 A2 2.08765 0.00000 0.00000 0.00042 0.00042 2.08806 A3 2.07470 0.00000 0.00000 -0.00034 -0.00034 2.07436 A4 1.76361 0.00001 0.00000 0.00007 0.00007 1.76368 A5 1.59569 -0.00001 0.00000 -0.00020 -0.00020 1.59549 A6 2.00173 -0.00001 0.00000 -0.00004 -0.00004 2.00169 A7 2.12436 0.00003 0.00000 -0.00060 -0.00060 2.12376 A8 2.04978 -0.00002 0.00000 0.00016 0.00016 2.04994 A9 2.04975 -0.00001 0.00000 0.00025 0.00025 2.05000 A10 1.80452 -0.00001 0.00000 -0.00020 -0.00020 1.80432 A11 2.08748 0.00002 0.00000 0.00071 0.00071 2.08819 A12 2.07505 -0.00001 0.00000 -0.00048 -0.00048 2.07457 A13 1.76435 -0.00001 0.00000 -0.00051 -0.00051 1.76384 A14 1.59469 0.00000 0.00000 0.00007 0.00007 1.59475 A15 2.00165 0.00000 0.00000 0.00007 0.00007 2.00172 A16 1.80444 -0.00003 0.00000 -0.00010 -0.00010 1.80433 A17 1.59490 0.00001 0.00000 -0.00026 -0.00026 1.59464 A18 1.76373 0.00001 0.00000 0.00012 0.00012 1.76385 A19 2.07409 0.00000 0.00000 0.00061 0.00061 2.07470 A20 2.08854 0.00001 0.00000 -0.00044 -0.00044 2.08810 A21 2.00176 -0.00001 0.00000 -0.00002 -0.00002 2.00174 A22 2.12328 0.00003 0.00000 0.00065 0.00065 2.12393 A23 2.05039 -0.00003 0.00000 -0.00049 -0.00049 2.04990 A24 2.05022 -0.00001 0.00000 -0.00039 -0.00039 2.04983 A25 1.80480 -0.00002 0.00000 -0.00026 -0.00026 1.80454 A26 1.59524 0.00001 0.00000 0.00008 0.00008 1.59532 A27 1.76380 0.00002 0.00000 0.00002 0.00002 1.76382 A28 2.07409 0.00001 0.00000 0.00037 0.00037 2.07446 A29 2.08813 0.00001 0.00000 -0.00017 -0.00017 2.08796 A30 2.00178 -0.00002 0.00000 -0.00010 -0.00010 2.00168 D1 1.12991 0.00001 0.00000 0.00035 0.00035 1.13026 D2 -1.63914 0.00002 0.00000 0.00084 0.00084 -1.63830 D3 3.07099 0.00004 0.00000 0.00064 0.00064 3.07163 D4 0.30194 0.00005 0.00000 0.00113 0.00113 0.30307 D5 -0.60206 0.00002 0.00000 0.00070 0.00070 -0.60136 D6 2.91208 0.00003 0.00000 0.00119 0.00119 2.91326 D7 -0.00070 0.00000 0.00000 0.00060 0.00060 -0.00010 D8 -2.09718 -0.00001 0.00000 0.00024 0.00024 -2.09695 D9 2.17008 0.00001 0.00000 0.00032 0.00032 2.17040 D10 -2.17075 -0.00002 0.00000 0.00011 0.00011 -2.17063 D11 2.01596 -0.00002 0.00000 -0.00025 -0.00025 2.01571 D12 0.00003 -0.00001 0.00000 -0.00017 -0.00017 -0.00014 D13 2.09649 -0.00001 0.00000 0.00019 0.00019 2.09668 D14 0.00001 -0.00001 0.00000 -0.00018 -0.00018 -0.00017 D15 -2.01591 0.00000 0.00000 -0.00010 -0.00010 -2.01601 D16 -1.12842 -0.00001 0.00000 -0.00178 -0.00178 -1.13020 D17 -3.07036 -0.00001 0.00000 -0.00135 -0.00135 -3.07171 D18 0.60249 -0.00002 0.00000 -0.00199 -0.00199 0.60050 D19 1.64063 -0.00003 0.00000 -0.00229 -0.00229 1.63835 D20 -0.30130 -0.00002 0.00000 -0.00185 -0.00185 -0.30315 D21 -2.91164 -0.00003 0.00000 -0.00249 -0.00249 -2.91413 D22 -0.00225 0.00001 0.00000 0.00242 0.00242 0.00017 D23 2.09407 0.00001 0.00000 0.00296 0.00296 2.09703 D24 -2.17330 0.00000 0.00000 0.00289 0.00289 -2.17040 D25 2.16793 0.00002 0.00000 0.00291 0.00291 2.17084 D26 -2.01893 0.00002 0.00000 0.00345 0.00345 -2.01548 D27 -0.00312 0.00002 0.00000 0.00338 0.00338 0.00027 D28 -2.09952 0.00002 0.00000 0.00294 0.00294 -2.09658 D29 -0.00320 0.00002 0.00000 0.00348 0.00348 0.00028 D30 2.01261 0.00001 0.00000 0.00341 0.00341 2.01602 D31 1.13112 -0.00001 0.00000 -0.00123 -0.00123 1.12989 D32 -1.63808 0.00000 0.00000 -0.00041 -0.00041 -1.63849 D33 -0.59967 -0.00001 0.00000 -0.00106 -0.00106 -0.60073 D34 2.91432 0.00001 0.00000 -0.00024 -0.00024 2.91408 D35 3.07273 -0.00001 0.00000 -0.00137 -0.00137 3.07137 D36 0.30353 0.00000 0.00000 -0.00054 -0.00054 0.30299 D37 -1.12981 -0.00001 0.00000 -0.00022 -0.00022 -1.13003 D38 0.60161 -0.00001 0.00000 -0.00017 -0.00017 0.60145 D39 -3.07156 -0.00002 0.00000 0.00001 0.00001 -3.07155 D40 1.63943 -0.00002 0.00000 -0.00107 -0.00107 1.63836 D41 -2.91234 -0.00002 0.00000 -0.00101 -0.00101 -2.91334 D42 -0.30233 -0.00004 0.00000 -0.00083 -0.00083 -0.30316 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004601 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-6.766367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078426 0.621647 2.494652 2 6 0 0.052823 1.156420 1.739157 3 6 0 -0.632948 0.400481 0.808323 4 6 0 0.863360 -0.068123 -0.648488 5 6 0 1.996157 0.547643 -0.152705 6 6 0 2.574386 0.153126 1.038354 7 1 0 1.632201 1.254882 3.162249 8 1 0 0.024914 2.226575 1.627131 9 1 0 2.216641 1.540014 -0.506501 10 1 0 2.548794 -0.886460 1.307816 11 1 0 3.416068 0.696273 1.425532 12 1 0 1.015745 -0.406389 2.799973 13 1 0 -1.380729 0.865327 0.193443 14 1 0 -0.800970 -0.641432 1.008698 15 1 0 0.731022 -1.121283 -0.483269 16 1 0 0.403789 0.306750 -1.543809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.412762 1.381368 0.000000 4 C 3.225115 2.803092 2.140285 0.000000 5 C 2.802893 2.779622 2.803109 1.381375 0.000000 6 C 2.139677 2.802857 3.225072 2.412882 1.381526 7 H 1.073935 2.128219 3.376665 4.106479 3.409043 8 H 2.106721 1.076364 2.106620 3.338722 3.142042 9 H 3.338540 3.142011 3.338780 2.106569 1.076376 10 H 2.417633 3.254118 3.468312 2.708780 2.120184 11 H 2.571606 3.409034 4.106455 3.376711 2.128162 12 H 1.074248 2.120123 2.708486 3.468361 3.254181 13 H 3.376742 2.128154 1.073935 2.572180 3.409413 14 H 2.708424 2.120096 1.074227 2.417631 3.253717 15 H 3.467926 3.253776 2.417517 1.074224 2.120177 16 H 4.106515 3.409250 2.572184 1.073934 2.128105 6 7 8 9 10 6 C 0.000000 7 H 2.571480 0.000000 8 H 3.338512 2.425726 0.000000 9 H 2.106660 3.725936 3.134871 0.000000 10 H 1.074246 2.977315 4.020313 3.047925 0.000000 11 H 1.073939 2.551550 3.725908 2.425547 1.808609 12 H 2.417793 1.808613 3.047918 4.020374 2.192542 13 H 4.106585 4.247741 2.425755 3.726418 4.444292 14 H 3.467741 3.762194 3.047951 4.020013 3.372006 15 H 2.708772 4.443881 4.020015 3.047967 2.562698 16 H 3.376782 4.955293 3.726142 2.425568 3.762520 11 12 13 14 15 11 H 0.000000 12 H 2.977667 0.000000 13 H 4.955389 3.762226 0.000000 14 H 4.443716 2.562101 1.808614 0.000000 15 H 3.762513 3.372212 2.977255 2.191625 0.000000 16 H 4.247651 4.444266 2.552364 2.977547 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069896 1.206367 -0.178343 2 6 0 1.389774 -0.000083 0.413918 3 6 0 1.070106 -1.206396 -0.178366 4 6 0 -1.070179 -1.206399 -0.178324 5 6 0 -1.389848 0.000018 0.413763 6 6 0 -1.069780 1.206482 -0.178365 7 1 0 1.275803 2.123815 0.340530 8 1 0 1.567359 -0.000075 1.475532 9 1 0 -1.567512 0.000072 1.475375 10 1 0 -1.096108 1.281376 -1.249673 11 1 0 -1.275748 2.123859 0.340616 12 1 0 1.096434 1.281079 -1.249661 13 1 0 1.276154 -2.123926 0.340303 14 1 0 1.095818 -1.281022 -1.249690 15 1 0 -1.095806 -1.281322 -1.249626 16 1 0 -1.276210 -2.123792 0.340595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348116 3.7587818 2.3801319 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8309750207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000032 0.000423 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802478 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097197 -0.000005709 -0.000066620 2 6 -0.000064382 -0.000030549 -0.000002486 3 6 -0.000036487 0.000063271 0.000062482 4 6 0.000075719 0.000026187 -0.000034837 5 6 -0.000022703 -0.000025463 -0.000053788 6 6 -0.000065585 0.000026237 0.000087797 7 1 -0.000028933 -0.000003657 0.000026603 8 1 0.000016388 -0.000001350 -0.000022541 9 1 -0.000019825 0.000004166 0.000012868 10 1 0.000001436 -0.000003859 -0.000006235 11 1 0.000019184 -0.000021872 -0.000017060 12 1 0.000004157 -0.000001655 -0.000001602 13 1 -0.000004384 -0.000000912 0.000008978 14 1 -0.000000383 -0.000003846 0.000012413 15 1 0.000019338 -0.000009147 0.000001788 16 1 0.000009262 -0.000011840 -0.000007761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097197 RMS 0.000034693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080102 RMS 0.000015608 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18995 0.00325 0.00669 0.01571 0.01936 Eigenvalues --- 0.02212 0.04136 0.04943 0.05301 0.06063 Eigenvalues --- 0.06317 0.06381 0.06546 0.06666 0.07191 Eigenvalues --- 0.07519 0.07902 0.08285 0.08315 0.08669 Eigenvalues --- 0.09900 0.10383 0.11105 0.14985 0.14992 Eigenvalues --- 0.15871 0.19266 0.22550 0.36026 0.36030 Eigenvalues --- 0.36030 0.36054 0.36057 0.36058 0.36109 Eigenvalues --- 0.36226 0.36365 0.36994 0.39495 0.39865 Eigenvalues --- 0.42479 0.503671000.000001000.000001000.00000 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 R13 R1 R10 1 0.61819 -0.52931 0.18455 0.17789 -0.17279 R5 D39 D42 A10 D37 1 -0.16364 -0.13659 -0.11628 -0.11137 -0.10995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17789 0.00012 -0.18995 2 R2 -0.57941 -0.52931 0.00000 0.00325 3 R3 0.00418 -0.00009 0.00001 0.00669 4 R4 0.00347 -0.00186 0.00001 0.01571 5 R5 -0.06453 -0.16364 -0.00001 0.01936 6 R6 -0.00001 0.01851 0.00001 0.02212 7 R7 0.57953 0.61819 0.00000 0.04136 8 R8 -0.00418 -0.00306 0.00000 0.04943 9 R9 -0.00346 -0.00287 0.00000 0.05301 10 R10 -0.06458 -0.17279 -0.00003 0.06063 11 R11 -0.00346 -0.00260 0.00000 0.06317 12 R12 -0.00417 -0.00353 0.00001 0.06381 13 R13 0.06456 0.18455 0.00002 0.06546 14 R14 0.00001 0.02228 0.00001 0.06666 15 R15 0.00347 -0.00128 0.00000 0.07191 16 R16 0.00418 -0.00169 0.00000 0.07519 17 A1 0.10820 0.09300 0.00000 0.07902 18 A2 -0.04603 -0.03302 0.00000 0.08285 19 A3 -0.02053 -0.01918 -0.00002 0.08315 20 A4 0.04613 -0.01319 0.00000 0.08669 21 A5 0.00895 0.04729 0.00001 0.09900 22 A6 -0.01830 -0.01325 -0.00001 0.10383 23 A7 -0.00006 -0.03349 0.00004 0.11105 24 A8 -0.00987 0.01879 0.00000 0.14985 25 A9 0.00991 0.01433 0.00000 0.14992 26 A10 -0.10818 -0.11137 -0.00001 0.15871 27 A11 0.04605 0.04466 0.00000 0.19266 28 A12 0.02039 0.02359 0.00001 0.22550 29 A13 -0.04616 -0.02851 0.00000 0.36026 30 A14 -0.00892 -0.00396 0.00000 0.36030 31 A15 0.01828 0.00647 0.00000 0.36030 32 A16 -0.10830 -0.09867 0.00000 0.36054 33 A17 -0.00884 0.00248 0.00000 0.36057 34 A18 -0.04611 -0.02858 0.00000 0.36058 35 A19 0.02043 0.00036 0.00000 0.36109 36 A20 0.04602 0.05714 0.00001 0.36226 37 A21 0.01825 0.00641 0.00000 0.36365 38 A22 0.00007 -0.05569 0.00000 0.36994 39 A23 0.00987 0.03061 -0.00002 0.39495 40 A24 -0.00989 0.02941 0.00003 0.39865 41 A25 0.10811 0.08510 0.00002 0.42479 42 A26 0.00899 0.06537 -0.00003 0.50367 43 A27 0.04620 -0.01954 0.000001000.00000 44 A28 -0.02046 -0.03511 0.000001000.00000 45 A29 -0.04609 -0.01853 0.000001000.00000 46 A30 -0.01832 -0.01406 0.000001000.00000 47 D1 0.05464 0.07085 0.000001000.00000 48 D2 0.05266 0.06844 0.000001000.00000 49 D3 0.16620 0.10406 0.000001000.00000 50 D4 0.16422 0.10165 0.000001000.00000 51 D5 -0.01379 -0.03451 0.000001000.00000 52 D6 -0.01577 -0.03692 0.000001000.00000 53 D7 -0.00003 0.03241 0.000001000.00000 54 D8 0.00067 0.03587 0.000001000.00000 55 D9 0.01185 0.03773 0.000001000.00000 56 D10 -0.01194 0.03725 0.000001000.00000 57 D11 -0.01125 0.04071 0.000001000.00000 58 D12 -0.00007 0.04257 0.000001000.00000 59 D13 -0.00076 0.04164 0.000001000.00000 60 D14 -0.00007 0.04510 0.000001000.00000 61 D15 0.01111 0.04696 0.000001000.00000 62 D16 0.05457 0.01284 0.000001000.00000 63 D17 0.16617 0.10536 0.000001000.00000 64 D18 -0.01387 -0.05053 0.000001000.00000 65 D19 0.05252 0.01615 0.000001000.00000 66 D20 0.16413 0.10868 0.000001000.00000 67 D21 -0.01591 -0.04722 0.000001000.00000 68 D22 0.00003 0.00135 0.000001000.00000 69 D23 0.00080 -0.01391 0.000001000.00000 70 D24 0.01199 -0.01019 0.000001000.00000 71 D25 -0.01188 -0.00592 0.000001000.00000 72 D26 -0.01111 -0.02118 0.000001000.00000 73 D27 0.00008 -0.01746 0.000001000.00000 74 D28 -0.00069 -0.00360 0.000001000.00000 75 D29 0.00008 -0.01886 0.000001000.00000 76 D30 0.01127 -0.01515 0.000001000.00000 77 D31 -0.05446 -0.00221 0.000001000.00000 78 D32 -0.05256 -0.02228 0.000001000.00000 79 D33 0.01395 0.05361 0.000001000.00000 80 D34 0.01584 0.03354 0.000001000.00000 81 D35 -0.16607 -0.07994 0.000001000.00000 82 D36 -0.16418 -0.10001 0.000001000.00000 83 D37 -0.05472 -0.10995 0.000001000.00000 84 D38 0.01373 0.00694 0.000001000.00000 85 D39 -0.16628 -0.13659 0.000001000.00000 86 D40 -0.05260 -0.08964 0.000001000.00000 87 D41 0.01586 0.02725 0.000001000.00000 88 D42 -0.16415 -0.11628 0.000001000.00000 RFO step: Lambda0=7.513572170D-08 Lambda=-8.36774740D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015391 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 0.00002 0.00000 -0.00008 -0.00008 2.61062 R2 4.04340 -0.00005 0.00000 0.00029 0.00029 4.04370 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R5 2.61041 -0.00005 0.00000 0.00009 0.00009 2.61050 R6 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04455 0.00008 0.00000 -0.00045 -0.00045 4.04411 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03000 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.61042 -0.00006 0.00000 0.00007 0.00007 2.61049 R11 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61071 0.00002 0.00000 -0.00007 -0.00007 2.61063 R14 2.03406 0.00000 0.00000 0.00000 0.00000 2.03405 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80451 0.00001 0.00000 -0.00005 -0.00005 1.80446 A2 2.08806 -0.00001 0.00000 0.00002 0.00002 2.08809 A3 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 A4 1.76368 0.00002 0.00000 0.00015 0.00015 1.76383 A5 1.59549 0.00000 0.00000 -0.00012 -0.00012 1.59537 A6 2.00169 0.00000 0.00000 -0.00002 -0.00002 2.00167 A7 2.12376 0.00000 0.00000 0.00002 0.00002 2.12378 A8 2.04994 0.00000 0.00000 -0.00006 -0.00006 2.04988 A9 2.05000 0.00000 0.00000 -0.00007 -0.00007 2.04993 A10 1.80432 -0.00001 0.00000 0.00008 0.00008 1.80440 A11 2.08819 0.00000 0.00000 -0.00005 -0.00005 2.08814 A12 2.07457 -0.00001 0.00000 -0.00013 -0.00013 2.07444 A13 1.76384 0.00001 0.00000 0.00019 0.00019 1.76403 A14 1.59475 0.00001 0.00000 0.00019 0.00019 1.59494 A15 2.00172 0.00000 0.00000 -0.00006 -0.00006 2.00166 A16 1.80433 -0.00001 0.00000 0.00007 0.00007 1.80440 A17 1.59464 0.00001 0.00000 0.00028 0.00028 1.59492 A18 1.76385 0.00001 0.00000 0.00017 0.00017 1.76402 A19 2.07470 -0.00001 0.00000 -0.00020 -0.00020 2.07450 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00174 0.00000 0.00000 -0.00007 -0.00007 2.00167 A22 2.12393 0.00000 0.00000 -0.00007 -0.00007 2.12386 A23 2.04990 0.00000 0.00000 -0.00002 -0.00002 2.04988 A24 2.04983 0.00000 0.00000 0.00001 0.00001 2.04984 A25 1.80454 0.00001 0.00000 -0.00006 -0.00006 1.80449 A26 1.59532 0.00001 0.00000 -0.00005 -0.00005 1.59527 A27 1.76382 0.00001 0.00000 0.00010 0.00010 1.76392 A28 2.07446 0.00000 0.00000 -0.00003 -0.00003 2.07444 A29 2.08796 -0.00001 0.00000 0.00005 0.00005 2.08801 A30 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00166 D1 1.13026 0.00000 0.00000 -0.00005 -0.00005 1.13021 D2 -1.63830 0.00001 0.00000 0.00033 0.00033 -1.63797 D3 3.07163 0.00002 0.00000 0.00011 0.00011 3.07174 D4 0.30307 0.00003 0.00000 0.00049 0.00049 0.30356 D5 -0.60136 0.00000 0.00000 0.00012 0.00012 -0.60124 D6 2.91326 0.00001 0.00000 0.00050 0.00050 2.91376 D7 -0.00010 0.00000 0.00000 -0.00005 -0.00005 -0.00015 D8 -2.09695 0.00000 0.00000 0.00000 0.00000 -2.09694 D9 2.17040 0.00000 0.00000 0.00003 0.00003 2.17042 D10 -2.17063 0.00000 0.00000 -0.00012 -0.00012 -2.17075 D11 2.01571 0.00000 0.00000 -0.00007 -0.00007 2.01564 D12 -0.00014 0.00000 0.00000 -0.00004 -0.00004 -0.00018 D13 2.09668 0.00000 0.00000 -0.00009 -0.00009 2.09659 D14 -0.00017 0.00000 0.00000 -0.00004 -0.00004 -0.00020 D15 -2.01601 0.00000 0.00000 -0.00001 -0.00001 -2.01602 D16 -1.13020 0.00001 0.00000 0.00009 0.00009 -1.13011 D17 -3.07171 0.00000 0.00000 -0.00017 -0.00017 -3.07188 D18 0.60050 0.00001 0.00000 0.00033 0.00033 0.60083 D19 1.63835 0.00000 0.00000 -0.00028 -0.00028 1.63807 D20 -0.30315 -0.00001 0.00000 -0.00055 -0.00055 -0.30370 D21 -2.91413 0.00000 0.00000 -0.00005 -0.00005 -2.91418 D22 0.00017 0.00000 0.00000 -0.00018 -0.00018 0.00000 D23 2.09703 -0.00001 0.00000 -0.00029 -0.00029 2.09674 D24 -2.17040 -0.00001 0.00000 -0.00027 -0.00027 -2.17068 D25 2.17084 0.00000 0.00000 -0.00012 -0.00012 2.17072 D26 -2.01548 -0.00001 0.00000 -0.00023 -0.00023 -2.01572 D27 0.00027 0.00000 0.00000 -0.00022 -0.00022 0.00005 D28 -2.09658 0.00001 0.00000 -0.00012 -0.00012 -2.09670 D29 0.00028 0.00000 0.00000 -0.00023 -0.00023 0.00005 D30 2.01602 0.00000 0.00000 -0.00021 -0.00021 2.01581 D31 1.12989 0.00000 0.00000 0.00014 0.00014 1.13003 D32 -1.63849 0.00000 0.00000 0.00039 0.00039 -1.63810 D33 -0.60073 -0.00001 0.00000 -0.00017 -0.00017 -0.60090 D34 2.91408 0.00000 0.00000 0.00007 0.00007 2.91415 D35 3.07137 0.00001 0.00000 0.00039 0.00039 3.07176 D36 0.30299 0.00001 0.00000 0.00064 0.00064 0.30363 D37 -1.13003 -0.00001 0.00000 0.00003 0.00003 -1.13000 D38 0.60145 0.00000 0.00000 -0.00007 -0.00007 0.60138 D39 -3.07155 -0.00002 0.00000 -0.00007 -0.00007 -3.07162 D40 1.63836 -0.00001 0.00000 -0.00022 -0.00022 1.63815 D41 -2.91334 0.00000 0.00000 -0.00032 -0.00032 -2.91366 D42 -0.30316 -0.00003 0.00000 -0.00032 -0.00032 -0.30348 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-4.269482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1397 3.2263 1.5528 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.077 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 1.5528 3.2263 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3162 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.077 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3907 64.1011 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6371 121.8587 112.736 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8518 121.8337 112.8495 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0514 98.0714 111.2006 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4147 108.8436 112.3138 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6883 116.3073 107.7157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6825 124.8238 124.8066 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4529 119.6657 115.505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4566 115.5029 119.6804 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3799 100.0 64.1156 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6444 112.736 121.8659 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8641 112.8557 121.825 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0609 111.2001 98.0644 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3727 112.313 108.8256 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6902 107.7113 116.3089 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3807 100.0 64.1011 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3659 112.3138 108.8436 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0612 111.2006 98.0714 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8715 112.8495 121.8337 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 112.736 121.8587 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.691 107.7157 116.3073 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6922 124.8066 124.8238 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4506 115.505 119.6657 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4465 119.6804 115.5029 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3928 64.1156 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4051 108.8256 112.313 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0595 98.0644 111.2001 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8578 121.825 112.8557 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6314 121.8659 112.736 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6878 116.3089 107.7113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7594 95.8842 114.6604 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8676 -83.0641 -64.3009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9916 179.1089 -127.1727 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3646 0.1605 53.866 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4552 -1.0752 -4.8556 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9178 179.9765 176.183 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0058 0.0144 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1461 -116.975 -119.9133 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3546 121.6094 119.2964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3682 -121.5712 -119.2967 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4915 121.4394 120.79 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0078 0.0238 -0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1308 117.0049 119.9064 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0096 0.0155 -0.0069 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5088 -121.4001 -120.7971 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7559 -114.6886 -95.8752 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9958 127.1451 -179.0967 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4063 4.8292 1.0735 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8704 64.2989 83.0458 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3695 -53.8673 -0.1757 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9674 -176.1832 179.9945 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.01 0.0 0.0144 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1512 119.9064 117.0049 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.355 -119.2967 -121.5712 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3802 119.2964 121.6094 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4786 -120.7971 -121.4001 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0152 -0.0002 0.0238 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1254 -119.9133 -116.975 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0158 -0.0069 0.0155 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5097 120.79 121.4394 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7379 114.6604 95.8842 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8785 -64.3009 -83.0641 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4191 -4.8556 -1.0752 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9644 176.183 179.9765 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9763 -127.1727 179.1089 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3598 53.866 0.1605 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.746 -95.8752 -114.6886 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4604 1.0735 4.8292 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9869 -179.0967 127.1451 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8713 83.0458 64.2989 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9223 179.9945 -176.1832 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3697 -0.1757 -53.8673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078426 0.621647 2.494652 2 6 0 0.052823 1.156420 1.739157 3 6 0 -0.632948 0.400481 0.808323 4 6 0 0.863360 -0.068123 -0.648488 5 6 0 1.996157 0.547643 -0.152705 6 6 0 2.574386 0.153126 1.038354 7 1 0 1.632201 1.254882 3.162249 8 1 0 0.024914 2.226575 1.627131 9 1 0 2.216641 1.540014 -0.506501 10 1 0 2.548794 -0.886460 1.307816 11 1 0 3.416068 0.696273 1.425532 12 1 0 1.015745 -0.406389 2.799973 13 1 0 -1.380729 0.865327 0.193443 14 1 0 -0.800970 -0.641432 1.008698 15 1 0 0.731022 -1.121283 -0.483269 16 1 0 0.403789 0.306750 -1.543809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.412762 1.381368 0.000000 4 C 3.225115 2.803092 2.140285 0.000000 5 C 2.802893 2.779622 2.803109 1.381375 0.000000 6 C 2.139677 2.802857 3.225072 2.412882 1.381526 7 H 1.073935 2.128219 3.376665 4.106479 3.409043 8 H 2.106721 1.076364 2.106620 3.338722 3.142042 9 H 3.338540 3.142011 3.338780 2.106569 1.076376 10 H 2.417633 3.254118 3.468312 2.708780 2.120184 11 H 2.571606 3.409034 4.106455 3.376711 2.128162 12 H 1.074248 2.120123 2.708486 3.468361 3.254181 13 H 3.376742 2.128154 1.073935 2.572180 3.409413 14 H 2.708424 2.120096 1.074227 2.417631 3.253717 15 H 3.467926 3.253776 2.417517 1.074224 2.120177 16 H 4.106515 3.409250 2.572184 1.073934 2.128105 6 7 8 9 10 6 C 0.000000 7 H 2.571480 0.000000 8 H 3.338512 2.425726 0.000000 9 H 2.106660 3.725936 3.134871 0.000000 10 H 1.074246 2.977315 4.020313 3.047925 0.000000 11 H 1.073939 2.551550 3.725908 2.425547 1.808609 12 H 2.417793 1.808613 3.047918 4.020374 2.192542 13 H 4.106585 4.247741 2.425755 3.726418 4.444292 14 H 3.467741 3.762194 3.047951 4.020013 3.372006 15 H 2.708772 4.443881 4.020015 3.047967 2.562698 16 H 3.376782 4.955293 3.726142 2.425568 3.762520 11 12 13 14 15 11 H 0.000000 12 H 2.977667 0.000000 13 H 4.955389 3.762226 0.000000 14 H 4.443716 2.562101 1.808614 0.000000 15 H 3.762513 3.372212 2.977255 2.191625 0.000000 16 H 4.247651 4.444266 2.552364 2.977547 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069896 1.206367 -0.178343 2 6 0 1.389774 -0.000083 0.413918 3 6 0 1.070106 -1.206396 -0.178366 4 6 0 -1.070179 -1.206399 -0.178324 5 6 0 -1.389848 0.000018 0.413763 6 6 0 -1.069780 1.206482 -0.178365 7 1 0 1.275803 2.123815 0.340530 8 1 0 1.567359 -0.000075 1.475532 9 1 0 -1.567512 0.000072 1.475375 10 1 0 -1.096108 1.281376 -1.249673 11 1 0 -1.275748 2.123859 0.340616 12 1 0 1.096434 1.281079 -1.249661 13 1 0 1.276154 -2.123926 0.340303 14 1 0 1.095818 -1.281022 -1.249690 15 1 0 -1.095806 -1.281322 -1.249626 16 1 0 -1.276210 -2.123792 0.340595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348116 3.7587818 2.3801319 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66473 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52291 -0.50444 -0.48516 Alpha occ. eigenvalues -- -0.47663 -0.31346 -0.29213 Alpha virt. eigenvalues -- 0.14565 0.17067 0.26436 0.28743 0.30574 Alpha virt. eigenvalues -- 0.31834 0.34070 0.35697 0.37643 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43032 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84104 0.87179 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00483 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09470 1.12979 1.16185 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25791 1.31746 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36838 1.37299 1.37362 1.40832 1.41334 Alpha virt. eigenvalues -- 1.43866 1.46691 1.47398 1.61230 1.78574 Alpha virt. eigenvalues -- 1.84875 1.86654 1.97390 2.11076 2.63465 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342168 0.439034 -0.105812 -0.020018 -0.033014 0.081425 2 C 0.439034 5.281958 0.439424 -0.032967 -0.086021 -0.033014 3 C -0.105812 0.439424 5.342114 0.080920 -0.032968 -0.020018 4 C -0.020018 -0.032967 0.080920 5.342092 0.439429 -0.105772 5 C -0.033014 -0.086021 -0.032968 0.439429 5.281934 0.439037 6 C 0.081425 -0.033014 -0.020018 -0.105772 0.439037 5.342146 7 H 0.392447 -0.044225 0.003247 0.000121 0.000419 -0.009519 8 H -0.043454 0.407760 -0.043456 0.000472 -0.000295 0.000476 9 H 0.000475 -0.000294 0.000472 -0.043470 0.407768 -0.043470 10 H -0.016292 -0.000075 0.000332 0.000913 -0.054281 0.395177 11 H -0.009516 0.000419 0.000121 0.003247 -0.044235 0.392449 12 H 0.395185 -0.054295 0.000912 0.000332 -0.000075 -0.016287 13 H 0.003246 -0.044227 0.392460 -0.009481 0.000417 0.000120 14 H 0.000913 -0.054300 0.395208 -0.016284 -0.000077 0.000333 15 H 0.000332 -0.000077 -0.016285 0.395201 -0.054283 0.000914 16 H 0.000121 0.000417 -0.009479 0.392461 -0.044237 0.003246 7 8 9 10 11 12 1 C 0.392447 -0.043454 0.000475 -0.016292 -0.009516 0.395185 2 C -0.044225 0.407760 -0.000294 -0.000075 0.000419 -0.054295 3 C 0.003247 -0.043456 0.000472 0.000332 0.000121 0.000912 4 C 0.000121 0.000472 -0.043470 0.000913 0.003247 0.000332 5 C 0.000419 -0.000295 0.407768 -0.054281 -0.044235 -0.000075 6 C -0.009519 0.000476 -0.043470 0.395177 0.392449 -0.016287 7 H 0.468351 -0.002368 -0.000007 0.000227 -0.000081 -0.023478 8 H -0.002368 0.469697 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469738 0.002373 -0.002370 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477402 -0.023479 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023479 0.468367 0.000227 12 H -0.023478 0.002372 -0.000006 -0.001576 0.000227 0.477406 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000332 0.000121 2 C -0.044227 -0.054300 -0.000077 0.000417 3 C 0.392460 0.395208 -0.016285 -0.009479 4 C -0.009481 -0.016284 0.395201 0.392461 5 C 0.000417 -0.000077 -0.054283 -0.044237 6 C 0.000120 0.000333 0.000914 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468320 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477401 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477385 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468329 Mulliken charges: 1 1 C -0.427240 2 C -0.219517 3 C -0.427192 4 C -0.427196 5 C -0.219518 6 C -0.427243 7 H 0.214961 8 H 0.208776 9 H 0.208760 10 H 0.217646 11 H 0.214952 12 H 0.217642 13 H 0.214950 14 H 0.217631 15 H 0.217641 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 2 C -0.010741 3 C 0.005388 4 C 0.005393 5 C -0.010758 6 C 0.005355 Electronic spatial extent (au): = 587.8037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8243 YY= -35.7145 ZZ= -36.1424 XY= 0.0001 XZ= -0.0006 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9306 YY= 3.1793 ZZ= 2.7513 XY= 0.0001 XZ= -0.0006 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.0050 ZZZ= -1.4140 XYY= 0.0005 XXY= 0.0020 XXZ= 2.2521 XZZ= 0.0008 YZZ= 0.0000 YYZ= 1.4209 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1811 YYYY= -307.7925 ZZZZ= -89.1341 XXXY= 0.0005 XXXZ= -0.0031 YYYX= -0.0008 YYYZ= 0.0034 ZZZX= -0.0002 ZZZY= 0.0016 XXYY= -116.4896 XXZZ= -75.9920 YYZZ= -68.2268 XXYZ= -0.0036 YYXZ= -0.0007 ZZXY= 0.0006 N-N= 2.288309750207D+02 E-N=-9.960075590292D+02 KE= 2.312135442572D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|HS3911|12-Mar-2014| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,1.0784260371,0.6216474862,2.4946524979|C,0.052823302,1.1564202164, 1.739157256|C,-0.6329477226,0.4004810696,0.808322743|C,0.8633595429,-0 .0681228271,-0.6484875193|C,1.9961567887,0.5476428079,-0.1527051159|C, 2.5743864998,0.1531256129,1.038353742|H,1.6322006618,1.2548816224,3.16 22489586|H,0.0249140854,2.2265747284,1.6271310401|H,2.2166408389,1.540 0139255,-0.5065007892|H,2.5487936075,-0.8864600279,1.3078164068|H,3.41 6067933,0.6962732338,1.4255324673|H,1.0157445804,-0.4063890043,2.79997 31703|H,-1.3807290022,0.8653273407,0.1934431432|H,-0.8009695795,-0.641 4320536,1.0086980835|H,0.7310218131,-1.1212827352,-0.483268586|H,0.403 7894736,0.3067495244,-1.5438088583||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6028025|RMSD=2.484e-009|RMSF=3.469e-005|Dipole=-0.005767,-0.0 604352,0.0137479|Quadrupole=-0.9492206,1.7387126,-0.789492,1.0096313,3 .2291186,-0.9413368|PG=C01 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 13:58:53 2014. 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=2,116=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: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0784260371,0.6216474862,2.4946524979 C,0,0.052823302,1.1564202164,1.739157256 C,0,-0.6329477226,0.4004810696,0.808322743 C,0,0.8633595429,-0.0681228271,-0.6484875193 C,0,1.9961567887,0.5476428079,-0.1527051159 C,0,2.5743864998,0.1531256129,1.038353742 H,0,1.6322006618,1.2548816224,3.1622489586 H,0,0.0249140854,2.2265747284,1.6271310401 H,0,2.2166408389,1.5400139255,-0.5065007892 H,0,2.5487936075,-0.8864600279,1.3078164068 H,0,3.416067933,0.6962732338,1.4255324673 H,0,1.0157445804,-0.4063890043,2.7999731703 H,0,-1.3807290022,0.8653273407,0.1934431432 H,0,-0.8009695795,-0.6414320536,1.0086980835 H,0,0.7310218131,-1.1212827352,-0.483268586 H,0,0.4037894736,0.3067495244,-1.5438088583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 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) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3907 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6371 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8518 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0514 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4147 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6883 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6825 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4529 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4566 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3799 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6444 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8641 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0609 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3727 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6902 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3807 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3659 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0612 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8715 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6393 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.691 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6922 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4506 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4465 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3928 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4051 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0595 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8578 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6314 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7594 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8676 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9916 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3646 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4552 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9178 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0058 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1461 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3546 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3682 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4915 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0078 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1308 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0096 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5088 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7559 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9958 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4063 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8704 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3695 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9674 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.01 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1512 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.355 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3802 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4786 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0152 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1254 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0158 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5097 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7379 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8785 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4191 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9644 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9763 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3598 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.746 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4604 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9869 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8713 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9223 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3697 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 1.078426 0.621647 2.494652 2 6 0 0.052823 1.156420 1.739157 3 6 0 -0.632948 0.400481 0.808323 4 6 0 0.863360 -0.068123 -0.648488 5 6 0 1.996157 0.547643 -0.152705 6 6 0 2.574386 0.153126 1.038354 7 1 0 1.632201 1.254882 3.162249 8 1 0 0.024914 2.226575 1.627131 9 1 0 2.216641 1.540014 -0.506501 10 1 0 2.548794 -0.886460 1.307816 11 1 0 3.416068 0.696273 1.425532 12 1 0 1.015745 -0.406389 2.799973 13 1 0 -1.380729 0.865327 0.193443 14 1 0 -0.800970 -0.641432 1.008698 15 1 0 0.731022 -1.121283 -0.483269 16 1 0 0.403789 0.306750 -1.543809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.412762 1.381368 0.000000 4 C 3.225115 2.803092 2.140285 0.000000 5 C 2.802893 2.779622 2.803109 1.381375 0.000000 6 C 2.139677 2.802857 3.225072 2.412882 1.381526 7 H 1.073935 2.128219 3.376665 4.106479 3.409043 8 H 2.106721 1.076364 2.106620 3.338722 3.142042 9 H 3.338540 3.142011 3.338780 2.106569 1.076376 10 H 2.417633 3.254118 3.468312 2.708780 2.120184 11 H 2.571606 3.409034 4.106455 3.376711 2.128162 12 H 1.074248 2.120123 2.708486 3.468361 3.254181 13 H 3.376742 2.128154 1.073935 2.572180 3.409413 14 H 2.708424 2.120096 1.074227 2.417631 3.253717 15 H 3.467926 3.253776 2.417517 1.074224 2.120177 16 H 4.106515 3.409250 2.572184 1.073934 2.128105 6 7 8 9 10 6 C 0.000000 7 H 2.571480 0.000000 8 H 3.338512 2.425726 0.000000 9 H 2.106660 3.725936 3.134871 0.000000 10 H 1.074246 2.977315 4.020313 3.047925 0.000000 11 H 1.073939 2.551550 3.725908 2.425547 1.808609 12 H 2.417793 1.808613 3.047918 4.020374 2.192542 13 H 4.106585 4.247741 2.425755 3.726418 4.444292 14 H 3.467741 3.762194 3.047951 4.020013 3.372006 15 H 2.708772 4.443881 4.020015 3.047967 2.562698 16 H 3.376782 4.955293 3.726142 2.425568 3.762520 11 12 13 14 15 11 H 0.000000 12 H 2.977667 0.000000 13 H 4.955389 3.762226 0.000000 14 H 4.443716 2.562101 1.808614 0.000000 15 H 3.762513 3.372212 2.977255 2.191625 0.000000 16 H 4.247651 4.444266 2.552364 2.977547 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069896 1.206367 -0.178343 2 6 0 1.389774 -0.000083 0.413918 3 6 0 1.070106 -1.206396 -0.178366 4 6 0 -1.070179 -1.206399 -0.178324 5 6 0 -1.389848 0.000018 0.413763 6 6 0 -1.069780 1.206482 -0.178365 7 1 0 1.275803 2.123815 0.340530 8 1 0 1.567359 -0.000075 1.475532 9 1 0 -1.567512 0.000072 1.475375 10 1 0 -1.096108 1.281376 -1.249673 11 1 0 -1.275748 2.123859 0.340616 12 1 0 1.096434 1.281079 -1.249661 13 1 0 1.276154 -2.123926 0.340303 14 1 0 1.095818 -1.281022 -1.249690 15 1 0 -1.095806 -1.281322 -1.249626 16 1 0 -1.276210 -2.123792 0.340595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348116 3.7587818 2.3801319 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8309750207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 success.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802478 A.U. after 1 cycles NFock= 1 Conv=0.57D-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 canonical form, NReq=4700475. 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 4.04D+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= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.34D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.28D-12 3.95D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.73D-14 5.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66473 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52291 -0.50444 -0.48516 Alpha occ. eigenvalues -- -0.47663 -0.31346 -0.29213 Alpha virt. eigenvalues -- 0.14565 0.17067 0.26436 0.28743 0.30574 Alpha virt. eigenvalues -- 0.31834 0.34070 0.35697 0.37643 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43032 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84104 0.87179 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00483 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09470 1.12979 1.16185 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25791 1.31746 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36838 1.37299 1.37362 1.40832 1.41334 Alpha virt. eigenvalues -- 1.43866 1.46691 1.47398 1.61230 1.78574 Alpha virt. eigenvalues -- 1.84875 1.86654 1.97390 2.11076 2.63465 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342168 0.439034 -0.105812 -0.020018 -0.033014 0.081425 2 C 0.439034 5.281958 0.439424 -0.032967 -0.086021 -0.033014 3 C -0.105812 0.439424 5.342114 0.080920 -0.032968 -0.020018 4 C -0.020018 -0.032967 0.080920 5.342092 0.439429 -0.105772 5 C -0.033014 -0.086021 -0.032968 0.439429 5.281934 0.439037 6 C 0.081425 -0.033014 -0.020018 -0.105772 0.439037 5.342146 7 H 0.392447 -0.044225 0.003247 0.000121 0.000419 -0.009519 8 H -0.043454 0.407760 -0.043456 0.000472 -0.000295 0.000476 9 H 0.000475 -0.000294 0.000472 -0.043470 0.407768 -0.043470 10 H -0.016292 -0.000075 0.000332 0.000913 -0.054281 0.395177 11 H -0.009516 0.000419 0.000121 0.003247 -0.044235 0.392449 12 H 0.395185 -0.054295 0.000912 0.000332 -0.000075 -0.016287 13 H 0.003246 -0.044227 0.392460 -0.009481 0.000417 0.000120 14 H 0.000913 -0.054300 0.395208 -0.016284 -0.000077 0.000333 15 H 0.000332 -0.000077 -0.016285 0.395201 -0.054283 0.000914 16 H 0.000121 0.000417 -0.009479 0.392461 -0.044237 0.003246 7 8 9 10 11 12 1 C 0.392447 -0.043454 0.000475 -0.016292 -0.009516 0.395185 2 C -0.044225 0.407760 -0.000294 -0.000075 0.000419 -0.054295 3 C 0.003247 -0.043456 0.000472 0.000332 0.000121 0.000912 4 C 0.000121 0.000472 -0.043470 0.000913 0.003247 0.000332 5 C 0.000419 -0.000295 0.407768 -0.054281 -0.044235 -0.000075 6 C -0.009519 0.000476 -0.043470 0.395177 0.392449 -0.016287 7 H 0.468351 -0.002368 -0.000007 0.000227 -0.000081 -0.023478 8 H -0.002368 0.469697 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469738 0.002373 -0.002370 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477402 -0.023479 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023479 0.468367 0.000227 12 H -0.023478 0.002372 -0.000006 -0.001576 0.000227 0.477406 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000332 0.000121 2 C -0.044227 -0.054300 -0.000077 0.000417 3 C 0.392460 0.395208 -0.016285 -0.009479 4 C -0.009481 -0.016284 0.395201 0.392461 5 C 0.000417 -0.000077 -0.054283 -0.044237 6 C 0.000120 0.000333 0.000914 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468320 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477401 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477385 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468329 Mulliken charges: 1 1 C -0.427240 2 C -0.219517 3 C -0.427192 4 C -0.427196 5 C -0.219518 6 C -0.427243 7 H 0.214961 8 H 0.208776 9 H 0.208760 10 H 0.217646 11 H 0.214952 12 H 0.217642 13 H 0.214950 14 H 0.217631 15 H 0.217641 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 2 C -0.010741 3 C 0.005388 4 C 0.005393 5 C -0.010758 6 C 0.005355 APT charges: 1 1 C 0.064415 2 C -0.168824 3 C 0.064252 4 C 0.064242 5 C -0.168829 6 C 0.064452 7 H 0.004874 8 H 0.022903 9 H 0.022877 10 H 0.003663 11 H 0.004855 12 H 0.003657 13 H 0.004981 14 H 0.003747 15 H 0.003762 16 H 0.004974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072946 2 C -0.145921 3 C 0.072980 4 C 0.072978 5 C -0.145952 6 C 0.072969 Electronic spatial extent (au): = 587.8037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8243 YY= -35.7145 ZZ= -36.1424 XY= 0.0001 XZ= -0.0006 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9306 YY= 3.1793 ZZ= 2.7513 XY= 0.0001 XZ= -0.0006 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.0050 ZZZ= -1.4140 XYY= 0.0005 XXY= 0.0020 XXZ= 2.2521 XZZ= 0.0008 YZZ= 0.0000 YYZ= 1.4209 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1811 YYYY= -307.7925 ZZZZ= -89.1341 XXXY= 0.0005 XXXZ= -0.0031 YYYX= -0.0008 YYYZ= 0.0034 ZZZX= -0.0002 ZZZY= 0.0016 XXYY= -116.4896 XXZZ= -75.9920 YYZZ= -68.2268 XXYZ= -0.0036 YYXZ= -0.0007 ZZXY= 0.0006 N-N= 2.288309750207D+02 E-N=-9.960075590604D+02 KE= 2.312135442677D+02 Exact polarizability: 63.749 0.000 74.239 -0.002 0.009 50.332 Approx polarizability: 59.557 0.001 74.160 -0.001 0.013 47.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9952 -3.3783 -0.0007 0.0004 0.0006 2.3455 Low frequencies --- 3.3521 155.2141 382.0402 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2437848 1.1544949 0.3267773 Diagonal vibrational hyperpolarizability: 0.0105288 0.0925928 0.5246465 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 -- -839.9952 155.2139 382.0402 Red. masses -- 8.4488 2.2249 5.3919 Frc consts -- 3.5124 0.0316 0.4637 IR Inten -- 1.6093 0.0000 0.0608 Raman Activ -- 27.0071 0.1942 42.1271 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2357 441.8768 459.2642 Red. masses -- 4.5463 2.1410 2.1477 Frc consts -- 0.4184 0.2463 0.2669 IR Inten -- 0.0001 12.2167 0.0368 Raman Activ -- 21.0894 18.1700 1.7710 Depolar (P) -- 0.7500 0.7500 0.1190 Depolar (U) -- 0.8571 0.8571 0.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.03 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.10 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.03 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.45 0.00 -0.18 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.17 0.25 0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.17 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.19 0.16 0.05 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.10 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.19 -0.16 0.05 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.17 -0.25 0.07 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.17 7 8 9 A A A Frequencies -- 459.7247 494.1924 858.5127 Red. masses -- 1.7221 1.8145 1.4369 Frc consts -- 0.2144 0.2611 0.6240 IR Inten -- 2.7223 0.0416 0.1295 Raman Activ -- 0.6684 8.2155 5.1476 Depolar (P) -- 0.7175 0.1985 0.7303 Depolar (U) -- 0.8355 0.3312 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.02 2 6 0.01 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.04 -0.01 4 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.04 -0.01 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.02 7 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.08 0.00 0.12 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.18 0.00 -0.08 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.11 0.34 0.04 -0.12 0.32 0.04 -0.22 0.08 -0.01 11 1 0.04 -0.04 0.26 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.07 -0.38 -0.05 0.12 0.32 0.04 0.22 0.08 -0.01 13 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 -0.38 0.03 0.12 14 1 -0.07 0.38 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.11 -0.34 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.04 0.04 0.26 0.01 0.03 0.25 0.38 0.03 0.12 10 11 12 A A A Frequencies -- 865.4163 872.1083 886.1809 Red. masses -- 1.2607 1.4580 1.0879 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.7534 71.7842 7.4874 Raman Activ -- 1.1251 6.2479 0.6362 Depolar (P) -- 0.7499 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 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 13 1 0.28 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 16 1 -0.28 0.06 0.05 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2740 1085.2079 1105.8553 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7232 1.3172 IR Inten -- 0.0001 0.0001 2.6435 Raman Activ -- 0.7737 3.8238 7.1340 Depolar (P) -- 0.7500 0.7500 0.0485 Depolar (U) -- 0.8571 0.8571 0.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3059 1131.1317 1160.6926 Red. masses -- 1.0767 1.9135 1.2593 Frc consts -- 0.7947 1.4424 0.9996 IR Inten -- 0.2045 26.4434 0.1541 Raman Activ -- 0.0002 0.1126 19.3112 Depolar (P) -- 0.4667 0.7500 0.3196 Depolar (U) -- 0.6364 0.8571 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5855 1188.1774 1198.1472 Red. masses -- 1.2209 1.2189 1.2364 Frc consts -- 0.9722 1.0139 1.0458 IR Inten -- 31.5344 0.0000 0.0016 Raman Activ -- 2.9838 5.4254 6.9349 Depolar (P) -- 0.7500 0.1498 0.7500 Depolar (U) -- 0.8571 0.2606 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 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4545 1396.5484 1403.0582 Red. masses -- 1.2708 1.4488 2.0925 Frc consts -- 1.1116 1.6648 2.4269 IR Inten -- 20.3894 3.5290 2.1055 Raman Activ -- 3.2365 7.0382 2.6134 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 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.42 -0.07 11 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6328 1423.6038 1583.0373 Red. masses -- 1.8754 1.3467 1.3352 Frc consts -- 2.2206 1.6081 1.9714 IR Inten -- 0.1057 0.0000 10.4142 Raman Activ -- 9.9324 8.8669 0.0174 Depolar (P) -- 0.0502 0.7500 0.7476 Depolar (U) -- 0.0956 0.8571 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.11 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.03 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7601 1671.4292 1687.0292 Red. masses -- 1.1982 1.2691 1.4484 Frc consts -- 1.8068 2.0890 2.4287 IR Inten -- 0.0000 0.5773 1.6191 Raman Activ -- 9.3315 3.5368 21.0362 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 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.04 0.00 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.04 0.00 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.14 0.39 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.22 0.02 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.45 -0.07 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.14 0.39 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.45 -0.07 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 0.00 -0.09 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.05 -0.15 0.02 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.05 -0.15 0.02 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 0.00 -0.09 31 32 33 A A A Frequencies -- 1687.1762 1747.5633 3302.0185 Red. masses -- 1.2827 2.8550 1.0709 Frc consts -- 2.1512 5.1372 6.8798 IR Inten -- 6.8928 0.0000 0.3956 Raman Activ -- 12.9245 22.2657 20.6569 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.04 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.02 0.04 0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.01 0.02 -0.02 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.04 -0.11 0.20 -0.01 0.00 0.20 0.05 0.23 0.13 8 1 0.00 -0.10 0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.10 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.02 -0.16 -0.04 -0.01 0.30 0.08 0.00 -0.01 0.20 11 1 -0.04 -0.11 0.20 -0.01 0.00 -0.20 0.05 -0.23 -0.14 12 1 -0.02 -0.16 -0.04 -0.01 -0.30 -0.07 0.00 0.01 -0.20 13 1 -0.01 0.17 0.41 0.01 0.00 -0.20 0.04 -0.21 0.12 14 1 -0.10 0.43 -0.08 0.01 -0.30 0.08 0.00 -0.01 -0.17 15 1 0.10 0.43 -0.08 0.01 0.30 -0.08 0.00 0.01 0.17 16 1 0.01 0.17 0.41 0.01 0.00 0.20 0.04 0.21 -0.12 34 35 36 A A A Frequencies -- 3302.8975 3307.3114 3309.0084 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8065 6.9703 6.9375 IR Inten -- 0.0069 27.4296 31.0964 Raman Activ -- 26.9740 77.5470 2.2173 Depolar (P) -- 0.7500 0.7013 0.7495 Depolar (U) -- 0.8571 0.8244 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.25 0.15 -0.03 -0.16 -0.09 0.03 0.16 0.10 8 1 0.00 0.00 0.02 0.11 0.00 0.64 0.07 0.00 0.42 9 1 0.00 0.00 -0.02 -0.11 0.00 0.65 0.07 0.00 -0.40 10 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.35 11 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.34 13 1 -0.06 0.27 -0.16 -0.03 0.16 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.35 16 1 -0.06 -0.27 0.16 0.03 0.14 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5276 3324.6639 3379.8109 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8457 6.9319 7.5047 IR Inten -- 30.9655 1.0987 0.0003 Raman Activ -- 0.3150 361.9338 23.4238 Depolar (P) -- 0.6331 0.0785 0.7500 Depolar (U) -- 0.7753 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 13 1 0.06 -0.29 0.17 0.06 -0.26 0.15 0.07 -0.33 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.06 -0.27 0.16 0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.9094 3396.8718 3403.6947 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5734 12.5323 40.1035 Raman Activ -- 36.0745 92.1303 97.6238 Depolar (P) -- 0.7500 0.7500 0.6044 Depolar (U) -- 0.8571 0.8571 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.32 -0.18 0.07 0.32 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.32 0.18 -0.07 0.32 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - 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 -- 397.97490 480.13992 758.25259 X 1.00000 0.00001 -0.00001 Y -0.00001 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53481 3.75878 2.38013 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.1 (Joules/Mol) 95.30262 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.32 549.67 568.66 635.76 660.78 (Kelvin) 661.44 711.03 1235.21 1245.14 1254.77 1275.02 1411.83 1561.37 1591.08 1610.43 1627.44 1669.98 1672.70 1709.52 1723.86 1753.08 2009.32 2018.69 2039.65 2048.25 2277.63 2301.70 2404.81 2427.26 2427.47 2514.35 4750.86 4752.13 4758.48 4760.92 4773.18 4783.44 4862.79 4868.68 4887.33 4897.15 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 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= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257525D-56 -56.589181 -130.301405 Total V=0 0.185370D+14 13.268039 30.550788 Vib (Bot) 0.646631D-69 -69.189344 -159.314351 Vib (Bot) 1 0.130439D+01 0.115406 0.265733 Vib (Bot) 2 0.472587D+00 -0.325518 -0.749533 Vib (Bot) 3 0.452529D+00 -0.344353 -0.792903 Vib (Bot) 4 0.390635D+00 -0.408229 -0.939981 Vib (Bot) 5 0.370574D+00 -0.431125 -0.992701 Vib (Bot) 6 0.370062D+00 -0.431725 -0.994084 Vib (Bot) 7 0.334279D+00 -0.475890 -1.095778 Vib (V=0) 0.465453D+01 0.667876 1.537842 Vib (V=0) 1 0.189693D+01 0.278052 0.640239 Vib (V=0) 2 0.118800D+01 0.074815 0.172268 Vib (V=0) 3 0.117438D+01 0.069807 0.160737 Vib (V=0) 4 0.113450D+01 0.054806 0.126196 Vib (V=0) 5 0.112235D+01 0.050130 0.115429 Vib (V=0) 6 0.112205D+01 0.050012 0.115157 Vib (V=0) 7 0.110145D+01 0.041965 0.096628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136259D+06 5.134365 11.822313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097199 -0.000005711 -0.000066620 2 6 -0.000064381 -0.000030549 -0.000002488 3 6 -0.000036488 0.000063275 0.000062489 4 6 0.000075724 0.000026188 -0.000034835 5 6 -0.000022703 -0.000025465 -0.000053791 6 6 -0.000065587 0.000026238 0.000087802 7 1 -0.000028934 -0.000003659 0.000026602 8 1 0.000016387 -0.000001352 -0.000022541 9 1 -0.000019825 0.000004166 0.000012868 10 1 0.000001437 -0.000003859 -0.000006235 11 1 0.000019184 -0.000021872 -0.000017061 12 1 0.000004158 -0.000001654 -0.000001603 13 1 -0.000004386 -0.000000912 0.000008976 14 1 -0.000000383 -0.000003848 0.000012412 15 1 0.000019338 -0.000009149 0.000001789 16 1 0.000009261 -0.000011838 -0.000007763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097199 RMS 0.000034694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080105 RMS 0.000015609 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 --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03119 0.03763 0.03993 Eigenvalues --- 0.04921 0.04997 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07538 Eigenvalues --- 0.08519 0.08741 0.10155 0.13075 0.13199 Eigenvalues --- 0.14247 0.16303 0.22098 0.38560 0.38612 Eigenvalues --- 0.38963 0.39090 0.39276 0.39611 0.39767 Eigenvalues --- 0.39803 0.39882 0.40186 0.40265 0.48018 Eigenvalues --- 0.48505 0.57775 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.55532 -0.55499 -0.15005 -0.15005 0.14991 R5 D41 D6 D34 D21 1 0.14990 -0.11759 0.11754 -0.11748 0.11741 Angle between quadratic step and forces= 86.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025332 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 0.00002 0.00000 -0.00016 -0.00016 2.61055 R2 4.04340 -0.00005 0.00000 0.00058 0.00058 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61041 -0.00005 0.00000 0.00014 0.00014 2.61055 R6 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04455 0.00008 0.00000 -0.00057 -0.00057 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R10 2.61042 -0.00006 0.00000 0.00013 0.00013 2.61055 R11 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61071 0.00002 0.00000 -0.00015 -0.00015 2.61055 R14 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80451 0.00001 0.00000 -0.00009 -0.00009 1.80442 A2 2.08806 -0.00001 0.00000 0.00004 0.00004 2.08810 A3 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A4 1.76368 0.00002 0.00000 0.00038 0.00038 1.76406 A5 1.59549 0.00000 0.00000 -0.00036 -0.00036 1.59512 A6 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A7 2.12376 0.00000 0.00000 0.00003 0.00003 2.12379 A8 2.04994 0.00000 0.00000 -0.00005 -0.00005 2.04989 A9 2.05000 0.00000 0.00000 -0.00011 -0.00011 2.04989 A10 1.80432 -0.00001 0.00000 0.00010 0.00010 1.80442 A11 2.08819 0.00000 0.00000 -0.00009 -0.00009 2.08810 A12 2.07457 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A13 1.76384 0.00001 0.00000 0.00021 0.00021 1.76406 A14 1.59475 0.00001 0.00000 0.00037 0.00037 1.59512 A15 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A16 1.80433 -0.00001 0.00000 0.00008 0.00008 1.80442 A17 1.59464 0.00001 0.00000 0.00049 0.00049 1.59512 A18 1.76385 0.00001 0.00000 0.00021 0.00021 1.76406 A19 2.07470 -0.00001 0.00000 -0.00031 -0.00031 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00174 0.00000 0.00000 -0.00008 -0.00008 2.00165 A22 2.12393 0.00000 0.00000 -0.00014 -0.00014 2.12379 A23 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A24 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A25 1.80454 0.00001 0.00000 -0.00013 -0.00013 1.80442 A26 1.59532 0.00001 0.00000 -0.00020 -0.00020 1.59512 A27 1.76382 0.00001 0.00000 0.00024 0.00024 1.76406 A28 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A29 2.08796 -0.00001 0.00000 0.00014 0.00014 2.08810 A30 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.13026 0.00000 0.00000 -0.00012 -0.00012 1.13015 D2 -1.63830 0.00001 0.00000 0.00029 0.00029 -1.63801 D3 3.07163 0.00002 0.00000 0.00031 0.00031 3.07194 D4 0.30307 0.00003 0.00000 0.00072 0.00072 0.30379 D5 -0.60136 0.00000 0.00000 0.00036 0.00036 -0.60100 D6 2.91326 0.00001 0.00000 0.00077 0.00077 2.91404 D7 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D8 -2.09695 0.00000 0.00000 0.00026 0.00026 -2.09669 D9 2.17040 0.00000 0.00000 0.00030 0.00030 2.17070 D10 -2.17063 0.00000 0.00000 -0.00006 -0.00006 -2.17070 D11 2.01571 0.00000 0.00000 0.00009 0.00009 2.01580 D12 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D13 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 D14 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D15 -2.01601 0.00000 0.00000 0.00021 0.00021 -2.01580 D16 -1.13020 0.00001 0.00000 0.00006 0.00006 -1.13015 D17 -3.07171 0.00000 0.00000 -0.00024 -0.00024 -3.07194 D18 0.60050 0.00001 0.00000 0.00049 0.00049 0.60100 D19 1.63835 0.00000 0.00000 -0.00034 -0.00034 1.63801 D20 -0.30315 -0.00001 0.00000 -0.00063 -0.00063 -0.30379 D21 -2.91413 0.00000 0.00000 0.00010 0.00010 -2.91404 D22 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D23 2.09703 -0.00001 0.00000 -0.00035 -0.00035 2.09669 D24 -2.17040 -0.00001 0.00000 -0.00030 -0.00030 -2.17070 D25 2.17084 0.00000 0.00000 -0.00014 -0.00014 2.17070 D26 -2.01548 -0.00001 0.00000 -0.00032 -0.00032 -2.01580 D27 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D28 -2.09658 0.00001 0.00000 -0.00011 -0.00011 -2.09669 D29 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D30 2.01602 0.00000 0.00000 -0.00023 -0.00023 2.01580 D31 1.12989 0.00000 0.00000 0.00026 0.00026 1.13015 D32 -1.63849 0.00000 0.00000 0.00048 0.00048 -1.63801 D33 -0.60073 -0.00001 0.00000 -0.00027 -0.00027 -0.60100 D34 2.91408 0.00000 0.00000 -0.00004 -0.00004 2.91404 D35 3.07137 0.00001 0.00000 0.00058 0.00058 3.07194 D36 0.30299 0.00001 0.00000 0.00080 0.00080 0.30379 D37 -1.13003 -0.00001 0.00000 -0.00012 -0.00012 -1.13015 D38 0.60145 0.00000 0.00000 -0.00045 -0.00045 0.60100 D39 -3.07155 -0.00002 0.00000 -0.00039 -0.00039 -3.07194 D40 1.63836 -0.00001 0.00000 -0.00036 -0.00036 1.63801 D41 -2.91334 0.00000 0.00000 -0.00069 -0.00069 -2.91404 D42 -0.30316 -0.00003 0.00000 -0.00063 -0.00063 -0.30379 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.252967D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1397 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -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) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3907 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6371 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8518 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0514 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4147 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6883 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4529 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4566 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3799 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6444 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8641 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0609 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3727 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6902 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3807 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3659 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0612 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8715 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.691 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6922 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4506 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4465 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3928 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4051 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0595 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8578 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6314 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6878 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7594 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8676 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9916 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3646 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4552 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9178 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0058 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1461 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3546 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3682 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4915 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0078 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1308 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0096 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5088 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7559 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9958 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4063 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8704 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3695 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9674 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.01 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1512 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.355 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3802 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4786 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0152 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1254 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0158 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5097 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7379 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8785 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4191 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9644 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9763 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3598 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.746 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4604 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9869 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8713 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9223 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|HS3911|12-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.0784260371,0.6216474862,2.4946524979|C,0.05 2823302,1.1564202164,1.739157256|C,-0.6329477226,0.4004810696,0.808322 743|C,0.8633595429,-0.0681228271,-0.6484875193|C,1.9961567887,0.547642 8079,-0.1527051159|C,2.5743864998,0.1531256129,1.038353742|H,1.6322006 618,1.2548816224,3.1622489586|H,0.0249140854,2.2265747284,1.6271310401 |H,2.2166408389,1.5400139255,-0.5065007892|H,2.5487936075,-0.886460027 9,1.3078164068|H,3.416067933,0.6962732338,1.4255324673|H,1.0157445804, -0.4063890043,2.7999731703|H,-1.3807290022,0.8653273407,0.1934431432|H ,-0.8009695795,-0.6414320536,1.0086980835|H,0.7310218131,-1.1212827352 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NY Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 13:59:03 2014.