Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3388. 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 02-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.51357 3.85006 1.47426 C -6.15107 2.58859 1.24205 C -6.31045 1.44734 2.2077 C -4.82672 1.04573 2.39664 C -4.1671 2.05158 1.4947 C -3.29097 2.97742 1.88442 H -6.36098 4.63492 0.73927 H -5.68243 2.34035 0.28811 H -4.45879 2.00896 0.44382 H -2.97376 3.06027 2.92169 H -2.85613 3.68557 1.18519 H -6.97917 4.14522 2.41208 H -6.90077 0.61732 1.79503 H -6.79646 1.74259 3.14621 H -4.49324 1.11917 3.4395 H -4.64932 0.00793 2.08174 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.05292 2.8309 3.43512 C -6.78639 2.43143 2.18501 C -7.84408 1.62165 2.13831 C -4.79821 0.36907 1.45381 C -4.91116 1.66055 1.76358 C -4.65051 2.25439 3.11995 H -6.01537 3.91968 3.5794 H -6.39063 2.83835 1.25279 H -5.2341 2.36269 0.99288 H -4.31723 1.51314 3.85728 H -3.88732 3.04489 3.10115 H -6.49421 2.40806 4.34651 H -8.32525 1.36062 1.20031 H -8.27053 1.18945 3.04095 H -4.48483 -0.36776 2.19021 H -5.01265 -0.00197 0.4559 Iteration 1 RMS(Cart)= 0.09419027 RMS(Int)= 0.90962592 Iteration 2 RMS(Cart)= 0.05289118 RMS(Int)= 0.90399430 Iteration 3 RMS(Cart)= 0.04839000 RMS(Int)= 0.90221148 Iteration 4 RMS(Cart)= 0.04404570 RMS(Int)= 0.90305861 Iteration 5 RMS(Cart)= 0.03914088 RMS(Int)= 0.90587003 Iteration 6 RMS(Cart)= 0.03512566 RMS(Int)= 0.91003975 Iteration 7 RMS(Cart)= 0.03327439 RMS(Int)= 0.91342089 Iteration 8 RMS(Cart)= 0.01782510 RMS(Int)= 0.91569892 Iteration 9 RMS(Cart)= 0.00221773 RMS(Int)= 0.91660910 Iteration 10 RMS(Cart)= 0.00095146 RMS(Int)= 0.91695964 Iteration 11 RMS(Cart)= 0.00047278 RMS(Int)= 0.91710019 Iteration 12 RMS(Cart)= 0.00026510 RMS(Int)= 0.91716039 Iteration 13 RMS(Cart)= 0.00016003 RMS(Int)= 0.91718835 Iteration 14 RMS(Cart)= 0.00009984 RMS(Int)= 0.91720248 Iteration 15 RMS(Cart)= 0.00006310 RMS(Int)= 0.91721018 Iteration 16 RMS(Cart)= 0.00004008 RMS(Int)= 0.91721463 Iteration 17 RMS(Cart)= 0.00002551 RMS(Int)= 0.91721729 Iteration 18 RMS(Cart)= 0.00001624 RMS(Int)= 0.91721893 Iteration 19 RMS(Cart)= 0.00001035 RMS(Int)= 0.91721996 Iteration 20 RMS(Cart)= 0.00000659 RMS(Int)= 0.91722060 Iteration 21 RMS(Cart)= 0.00000420 RMS(Int)= 0.91722101 Iteration 22 RMS(Cart)= 0.00000268 RMS(Int)= 0.91722127 Iteration 23 RMS(Cart)= 0.00000170 RMS(Int)= 0.91722144 Iteration 24 RMS(Cart)= 0.00000109 RMS(Int)= 0.91722154 Iteration 25 RMS(Cart)= 0.00000069 RMS(Int)= 0.91722161 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.91722165 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91722168 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91722170 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91722171 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91722171 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91722172 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91722172 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91722172 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91722172 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5188 2.6738 0.1611 0.1549 0.9616 2 6.3566 4.6780 -1.7150 -1.6786 0.9788 3 2.0523 2.0645 0.0122 0.0122 1.0000 4 2.0557 2.0647 0.0090 0.0090 5 2.8411 2.6856 -0.1611 -0.1554 0.9647 6 2.0625 2.0625 0.0000 0.0000 7 2.9266 4.6052 1.7150 1.6786 0.9788 8 2.0767 2.0645 -0.0122 -0.0122 1.0000 9 2.0737 2.0647 -0.0090 -0.0090 10 2.8411 2.6856 -0.1611 -0.1555 0.9647 11 2.0737 2.0647 -0.0090 -0.0090 12 2.0767 2.0645 -0.0122 -0.0122 1.0000 13 2.5188 2.6737 0.1611 0.1549 0.9614 14 2.0625 2.0625 0.0000 0.0000 15 2.0557 2.0647 0.0090 0.0090 16 2.0523 2.0645 0.0122 0.0122 1.0000 17 1.0646 1.3997 0.3404 0.3351 0.9846 18 2.1268 2.1219 -0.0782 -0.0050 0.0635 19 2.1216 2.0942 -0.0740 -0.0274 0.3699 20 1.7066 1.7284 0.1187 0.0218 0.1836 21 1.9555 1.8689 0.0078 -0.0866 22 2.0347 2.0229 -0.0867 -0.0118 0.1365 23 2.1867 2.1878 0.0000 0.0012 24 2.0763 2.0492 -0.0282 -0.0272 0.9649 25 2.0200 2.0461 0.0282 0.0261 0.9277 26 1.7453 1.4140 -0.3405 -0.3313 0.9728 27 1.9704 2.0945 0.0782 0.1240 1.5859 28 1.9736 2.0671 0.0740 0.0935 1.2635 29 1.9440 1.8951 -0.1184 -0.0488 0.4124 30 1.9711 2.0462 -0.0075 0.0750 31 1.8613 1.8998 0.0867 0.0385 0.4435 32 1.7453 1.4142 -0.3404 -0.3311 0.9728 33 1.9711 2.0459 -0.0078 0.0747 34 1.9440 1.8949 -0.1187 -0.0491 0.4133 35 1.9736 2.0672 0.0740 0.0936 1.2645 36 1.9704 2.0945 0.0782 0.1241 1.5865 37 1.8613 1.8999 0.0867 0.0385 0.4445 38 2.1867 2.1878 0.0000 0.0012 39 2.0200 2.0461 0.0282 0.0261 0.9279 40 2.0764 2.0492 -0.0282 -0.0272 0.9651 41 1.0642 1.3995 0.3405 0.3353 0.9846 42 1.9561 1.8692 0.0075 -0.0869 43 1.7071 1.7287 0.1184 0.0216 0.1820 44 2.1216 2.0941 -0.0740 -0.0274 0.3709 45 2.1269 2.1218 -0.0782 -0.0050 0.0641 46 2.0347 2.0229 -0.0867 -0.0119 0.1367 47 1.7204 1.8932 0.1749 0.1728 0.9880 48 -1.4014 -1.2389 0.1740 0.1625 0.9339 49 3.1282 -2.7383 -2.6370 -5.8666 2.2247 50 0.0064 0.4128 0.5037 0.4063 0.8066 51 -0.0143 0.0755 -0.0080 0.0897 52 -3.1361 -3.0566 3.1327 0.0794 0.0254 53 -0.0001 0.0000 0.0000 0.0000 54 -2.0052 -2.0686 -0.0486 -0.0634 1.3046 55 2.1331 2.1065 -0.0232 -0.0266 1.1454 56 -2.1334 -2.1067 0.0234 0.0267 1.1446 57 2.1446 2.1079 -0.0252 -0.0367 1.4521 58 -0.0003 -0.0001 0.0001 0.0002 59 2.0054 2.0687 0.0485 0.0632 1.3048 60 0.0003 0.0001 -0.0001 -0.0002 61 -2.1446 -2.1080 0.0252 0.0366 1.4519 62 -2.0694 -1.9001 0.1743 0.1693 0.9713 63 2.1465 2.5271 -2.6378 0.3806 -0.1443 64 0.0312 0.1277 -0.0084 0.0966 65 1.0530 1.2320 0.1746 0.1790 1.0252 66 -1.0143 -0.6240 0.5042 0.3904 0.7743 67 -3.1297 -3.0233 3.1335 0.1063 0.0339 68 0.0000 0.0000 0.0000 0.0000 69 2.1024 2.0499 -0.0485 -0.0525 1.0828 70 -2.0867 -2.0727 -0.0234 0.0140 -0.5994 71 2.0867 2.0725 0.0232 -0.0142 -0.6119 72 -2.0941 -2.1607 -0.0252 -0.0666 2.6394 73 0.0000 -0.0001 -0.0001 -0.0001 74 -2.1024 -2.0498 0.0486 0.0526 1.0825 75 0.0000 0.0001 0.0001 0.0001 76 2.0941 2.1607 0.0252 0.0666 2.6393 77 2.0702 1.9003 -0.1749 -0.1699 0.9713 78 -1.0534 -1.2318 -0.1740 -0.1785 1.0255 79 -0.0304 -0.1273 0.0080 -0.0970 80 3.1292 3.0237 -3.1327 -0.1056 0.0337 81 -2.1457 -2.5270 2.6370 -0.3814 -0.1446 82 1.0139 0.6240 -0.5037 -0.3899 0.7741 83 -1.7208 -1.8930 -0.1743 -0.1722 0.9881 84 0.0144 -0.0750 0.0084 -0.0894 85 -3.1291 2.7383 2.6378 5.8673 2.2244 86 1.4022 1.2391 -0.1746 -0.1631 0.9341 87 3.1374 3.0571 -3.1335 -0.0803 0.0256 88 -0.0060 -0.4128 -0.5042 -0.4068 0.8068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4149 1.3329 1.5034 estimate D2E/DX2 ! ! R2 R(1,6) 2.4755 3.3638 1.5487 estimate D2E/DX2 ! ! R3 R(1,7) 1.0925 1.086 1.0989 estimate D2E/DX2 ! ! R4 R(1,12) 1.0926 1.0878 1.0973 estimate D2E/DX2 ! ! R5 R(2,3) 1.4212 1.5034 1.3329 estimate D2E/DX2 ! ! R6 R(2,8) 1.0914 1.0915 1.0914 estimate D2E/DX2 ! ! R7 R(3,4) 2.4369 1.5487 3.3638 estimate D2E/DX2 ! ! R8 R(3,13) 1.0925 1.099 1.086 estimate D2E/DX2 ! ! R9 R(3,14) 1.0926 1.0974 1.0878 estimate D2E/DX2 ! ! R10 R(4,5) 1.4212 1.5034 1.3329 estimate D2E/DX2 ! ! R11 R(4,15) 1.0926 1.0973 1.0878 estimate D2E/DX2 ! ! R12 R(4,16) 1.0925 1.0989 1.086 estimate D2E/DX2 ! ! R13 R(5,6) 1.4149 1.3329 1.5034 estimate D2E/DX2 ! ! R14 R(5,9) 1.0914 1.0914 1.0915 estimate D2E/DX2 ! ! R15 R(6,10) 1.0926 1.0878 1.0974 estimate D2E/DX2 ! ! R16 R(6,11) 1.0925 1.086 1.099 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.199 60.9987 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5749 121.8594 112.8975 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.9904 121.5583 113.0805 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.0303 97.7817 111.3824 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0793 112.0436 112.9381 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.9042 116.5822 106.6469 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3546 125.2882 125.2881 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4082 118.966 115.737 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2351 115.7369 118.967 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0183 100.0 60.976 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0042 112.8981 121.86 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4362 113.0811 121.5578 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.584 111.3819 97.8119 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.2358 112.9383 112.078 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.8495 106.6461 116.5822 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0305 100.0 60.9987 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.2194 112.9381 112.0436 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.5715 111.3824 97.7817 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4405 113.0805 121.5583 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0063 112.8975 121.8594 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.855 106.6469 116.5822 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3545 125.2881 125.2882 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2351 115.737 118.966 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4084 118.967 115.7369 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1869 60.976 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0993 112.078 112.9383 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.0468 97.8119 111.3819 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.9856 121.5578 113.0811 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5728 121.86 112.8981 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.903 116.5821 106.6461 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.472 98.571 118.6134 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -70.9843 -80.2958 -60.3548 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.8941 179.2347 -122.9389 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.6496 0.3679 58.0929 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3244 -0.8172 -1.7394 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.132 -179.684 179.2924 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0022 -0.0037 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5213 -114.8906 -120.4566 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6956 122.2171 119.5602 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.7048 -122.2369 -119.5597 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7761 122.8762 119.9837 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.007 -0.016 0.0006 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5256 114.9026 120.4558 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0065 0.0157 -0.0008 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7767 -122.8765 -119.984 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8686 -118.5685 -98.5949 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.793 122.9841 -179.2828 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.3193 1.7848 0.8248 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.5886 60.3309 80.3428 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.7498 -58.1165 -0.3451 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.2235 -179.3159 179.7625 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0021 0.0 -0.0037 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4494 120.4558 114.9026 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7573 -119.5597 -122.2369 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7473 119.5602 122.2171 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8012 -119.984 -122.8765 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0079 0.0006 -0.016 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4441 -120.4566 -114.8906 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0074 -0.0008 0.0157 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8008 119.9837 122.8762 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.88 118.6134 98.571 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.5794 -60.3548 -80.2958 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.296 -1.7394 -0.8172 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.2446 179.2924 -179.684 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.7892 -122.9389 179.2347 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.7515 58.0929 0.3679 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4626 -98.5949 -118.5685 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.2983 0.8248 1.7848 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.8911 -179.2828 122.9841 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 70.9959 80.3428 60.3309 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.1602 179.7625 -179.3159 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.6503 -0.3451 -58.1165 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 -6.058577 3.863943 1.571998 2 6 0 -6.144861 2.481370 1.283950 3 6 0 -6.747748 1.503184 2.120274 4 6 0 -4.413042 0.871114 2.417513 5 6 0 -4.234988 1.964316 1.527036 6 6 0 -3.686932 3.221814 1.873778 7 1 0 -5.935727 4.606642 0.780265 8 1 0 -5.705404 2.135016 0.346839 9 1 0 -4.555400 1.823724 0.493194 10 1 0 -3.425864 3.435911 2.912902 11 1 0 -3.235249 3.875352 1.123828 12 1 0 -6.412685 4.244749 2.532913 13 1 0 -7.282932 0.660237 1.676910 14 1 0 -7.291339 1.839814 3.006254 15 1 0 -3.998840 0.948342 3.425599 16 1 0 -4.281356 -0.152496 2.059161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414894 0.000000 3 C 2.519672 1.421183 0.000000 4 C 3.518481 2.622420 2.436949 0.000000 5 C 2.633644 1.993502 2.622697 1.421177 0.000000 6 C 2.475501 2.633926 3.518955 2.519657 1.414884 7 H 1.092490 2.194132 3.476558 4.353541 3.229871 8 H 2.148240 1.091448 2.151921 2.748698 1.893178 9 H 2.754243 1.893193 2.748914 2.151915 1.091448 10 H 2.985366 3.310223 3.924106 2.792510 2.177360 11 H 2.858700 3.230273 4.354048 3.476530 2.194108 12 H 1.092595 2.177417 2.792618 3.923430 3.309763 13 H 3.431295 2.183152 1.092499 2.971403 3.318591 14 H 2.770179 2.166181 1.092598 3.093475 3.397774 15 H 4.022323 3.397387 3.093254 1.092595 2.166220 16 H 4.419007 3.318260 2.971212 1.092490 2.183162 6 7 8 9 10 6 C 0.000000 7 H 2.858426 0.000000 8 H 2.754433 2.519889 0.000000 9 H 2.148233 3.119671 1.200346 0.000000 10 H 1.092598 3.495449 3.670600 3.119292 0.000000 11 H 1.092499 2.818759 3.119959 2.519856 1.852087 12 H 2.985061 1.852089 3.119317 3.670331 3.117645 13 H 4.419463 4.265331 2.536268 3.192854 4.910093 14 H 4.022956 3.801059 3.110438 3.714982 4.183077 15 H 2.770218 4.912482 3.714743 3.110475 2.603681 16 H 3.431278 5.198260 3.192595 2.536296 3.786476 11 12 13 14 15 11 H 0.000000 12 H 3.495436 0.000000 13 H 5.198711 3.786660 0.000000 14 H 4.913126 2.603804 1.777253 0.000000 15 H 3.801132 4.182085 3.731779 3.436731 0.000000 16 H 4.265295 4.909457 3.133067 3.731793 1.777305 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 -1.235549 1.257403 0.189570 2 6 0 -0.996760 0.000439 -0.414538 3 6 0 -1.220692 -1.262211 0.198104 4 6 0 1.216253 -1.266146 0.198178 5 6 0 0.996739 -0.002765 -0.414542 6 6 0 1.239948 1.253384 0.189473 7 1 0 -1.405587 2.156136 -0.407842 8 1 0 -0.600180 -0.001065 -1.431386 9 1 0 0.600165 -0.002948 -1.431394 10 1 0 1.561329 1.304702 1.232475 11 1 0 1.413168 2.151453 -0.408040 12 1 0 -1.556312 1.309887 1.232700 13 1 0 -1.570210 -2.106012 -0.401388 14 1 0 -1.720794 -1.287941 1.169189 15 1 0 1.715932 -1.293620 1.169430 16 1 0 1.562852 -2.111209 -0.401216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2890207 3.7911093 2.3175413 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 226.6218516274 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= 7.60D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724232. 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) = -231.411261361 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17907 -11.17838 -11.17812 -11.17753 -11.17559 Alpha occ. eigenvalues -- -11.17472 -1.10980 -1.01609 -0.92416 -0.87952 Alpha occ. eigenvalues -- -0.82649 -0.71036 -0.66521 -0.60760 -0.60346 Alpha occ. eigenvalues -- -0.56727 -0.54317 -0.53118 -0.51135 -0.48727 Alpha occ. eigenvalues -- -0.43954 -0.26579 -0.25451 Alpha virt. eigenvalues -- 0.09311 0.11075 0.23628 0.29123 0.30425 Alpha virt. eigenvalues -- 0.31703 0.34778 0.34811 0.35570 0.35741 Alpha virt. eigenvalues -- 0.36971 0.39259 0.49087 0.50390 0.54030 Alpha virt. eigenvalues -- 0.58199 0.62280 0.82984 0.86489 0.94675 Alpha virt. eigenvalues -- 0.97176 0.97884 1.02620 1.02859 1.03946 Alpha virt. eigenvalues -- 1.05818 1.05915 1.10872 1.15460 1.21414 Alpha virt. eigenvalues -- 1.21458 1.25411 1.27559 1.30733 1.31038 Alpha virt. eigenvalues -- 1.34756 1.34841 1.35597 1.36075 1.37153 Alpha virt. eigenvalues -- 1.43368 1.45808 1.59809 1.62255 1.67338 Alpha virt. eigenvalues -- 1.77109 1.82363 2.06230 2.11062 2.31847 Alpha virt. eigenvalues -- 2.95086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271139 0.495503 -0.070864 -0.003657 -0.056098 -0.005416 2 C 0.495503 5.862446 0.432395 -0.054181 -0.507266 -0.056078 3 C -0.070864 0.432395 5.249078 0.075029 -0.054138 -0.003645 4 C -0.003657 -0.054181 0.075029 5.249160 0.432395 -0.070861 5 C -0.056098 -0.507266 -0.054138 0.432395 5.862424 0.495491 6 C -0.005416 -0.056078 -0.003645 -0.070861 0.495491 5.271066 7 H 0.389577 -0.047138 0.001763 -0.000027 0.000842 -0.000693 8 H -0.045531 0.424061 -0.045361 0.003073 -0.054986 0.001784 9 H 0.001780 -0.054990 0.003073 -0.045363 0.424069 -0.045523 10 H -0.000906 0.000984 0.000133 0.000589 -0.051775 0.393283 11 H -0.000692 0.000844 -0.000027 0.001764 -0.047140 0.389573 12 H 0.393282 -0.051769 0.000589 0.000134 0.000984 -0.000908 13 H 0.002017 -0.047857 0.388037 -0.001774 0.000580 -0.000012 14 H -0.000224 -0.052961 0.391387 -0.000144 0.001128 0.000103 15 H 0.000103 0.001128 -0.000146 0.391393 -0.052958 -0.000224 16 H -0.000012 0.000579 -0.001775 0.388044 -0.047856 0.002017 7 8 9 10 11 12 1 C 0.389577 -0.045531 0.001780 -0.000906 -0.000692 0.393282 2 C -0.047138 0.424061 -0.054990 0.000984 0.000844 -0.051769 3 C 0.001763 -0.045361 0.003073 0.000133 -0.000027 0.000589 4 C -0.000027 0.003073 -0.045363 0.000589 0.001764 0.000134 5 C 0.000842 -0.054986 0.424069 -0.051775 -0.047140 0.000984 6 C -0.000693 0.001784 -0.045523 0.393283 0.389573 -0.000908 7 H 0.462914 -0.000765 0.000121 0.000006 -0.000069 -0.022336 8 H -0.000765 0.506577 -0.031095 -0.000100 0.000121 0.001990 9 H 0.000121 -0.031095 0.506556 0.001990 -0.000765 -0.000100 10 H 0.000006 -0.000100 0.001990 0.466148 -0.022338 -0.000167 11 H -0.000069 0.000121 -0.000765 -0.022338 0.462920 0.000006 12 H -0.022336 0.001990 -0.000100 -0.000167 0.000006 0.466142 13 H -0.000049 -0.002156 0.000161 0.000001 0.000000 -0.000010 14 H 0.000027 0.002274 -0.000120 -0.000015 0.000001 0.001599 15 H 0.000001 -0.000120 0.002273 0.001599 0.000027 -0.000015 16 H 0.000000 0.000161 -0.002155 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002017 -0.000224 0.000103 -0.000012 2 C -0.047857 -0.052961 0.001128 0.000579 3 C 0.388037 0.391387 -0.000146 -0.001775 4 C -0.001774 -0.000144 0.391393 0.388044 5 C 0.000580 0.001128 -0.052958 -0.047856 6 C -0.000012 0.000103 -0.000224 0.002017 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002156 0.002274 -0.000120 0.000161 9 H 0.000161 -0.000120 0.002273 -0.002155 10 H 0.000001 -0.000015 0.001599 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001599 -0.000015 0.000001 13 H 0.482355 -0.032413 0.000011 -0.000109 14 H -0.032413 0.485962 -0.000138 0.000011 15 H 0.000011 -0.000138 0.485946 -0.032402 16 H -0.000109 0.000011 -0.032402 0.482329 Mulliken charges: 1 1 C -0.370002 2 C -0.345700 3 C -0.365529 4 C -0.365574 5 C -0.345696 6 C -0.369956 7 H 0.215825 8 H 0.240073 9 H 0.240087 10 H 0.210578 11 H 0.215825 12 H 0.210579 13 H 0.211217 14 H 0.203525 15 H 0.203522 16 H 0.211226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056403 2 C -0.105627 3 C 0.049212 4 C 0.049174 5 C -0.105609 6 C 0.056447 Electronic spatial extent (au): = 604.7148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.3651 Z= -0.3762 Tot= 0.5242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7746 YY= -37.1004 ZZ= -37.0714 XY= 0.0113 XZ= 0.0008 YZ= 0.3807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7925 YY= 1.8817 ZZ= 1.9107 XY= 0.0113 XZ= 0.0008 YZ= 0.3807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0141 YYY= 3.5384 ZZZ= 0.1715 XYY= 0.0172 XXY= -3.0391 XXZ= 6.6628 XZZ= 0.0024 YZZ= 0.9631 YYZ= -3.3391 XYZ= -0.0171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.8519 YYYY= -336.0031 ZZZZ= -91.3889 XXXY= 0.1737 XXXZ= 0.0012 YYYX= -0.0485 YYYZ= 0.1200 ZZZX= 0.0033 ZZZY= 1.5677 XXYY= -106.2736 XXZZ= -77.3018 YYZZ= -72.5544 XXYZ= 0.0132 YYXZ= 0.0001 ZZXY= 0.0007 N-N= 2.266218516274D+02 E-N=-9.908999197120D+02 KE= 2.308460690897D+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 -0.024939746 -0.048194598 -0.007453785 2 6 -0.150686095 0.071497626 -0.007071921 3 6 -0.000493374 0.024510184 -0.012237372 4 6 0.015438401 0.020166025 -0.010183920 5 6 0.163109825 -0.013478948 0.032865722 6 6 -0.001361951 -0.054595832 -0.004453489 7 1 0.010687912 -0.013291361 0.009809111 8 1 -0.075183782 0.024277071 0.006133034 9 1 0.073460413 -0.015966843 0.025054200 10 1 -0.005422193 -0.004018115 -0.012396651 11 1 -0.017837630 -0.005561384 0.006184811 12 1 0.005402267 -0.006961719 -0.011023886 13 1 0.023943532 0.000673217 0.000007657 14 1 0.017580811 -0.000052671 -0.002822051 15 1 -0.014035612 0.008511382 -0.006863722 16 1 -0.019662777 0.012485966 -0.005547740 ------------------------------------------------------------------- Cartesian Forces: Max 0.163109825 RMS 0.040504426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113391927 RMS 0.036892511 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 --- 0.00733 0.01765 0.01850 0.01850 0.03181 Eigenvalues --- 0.03235 0.03674 0.03856 0.04863 0.04879 Eigenvalues --- 0.05076 0.05094 0.05186 0.05979 0.07416 Eigenvalues --- 0.07467 0.07725 0.08239 0.08401 0.08844 Eigenvalues --- 0.08848 0.10064 0.10233 0.12577 0.15995 Eigenvalues --- 0.15999 0.17475 0.21944 0.34513 0.34514 Eigenvalues --- 0.34514 0.34514 0.34524 0.34525 0.34526 Eigenvalues --- 0.34526 0.34646 0.34646 0.38194 0.40844 Eigenvalues --- 0.41823 0.429891000.000001000.000001000.00000 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 D30 D26 D11 1 0.23059 0.22330 0.22239 0.22238 0.22160 D15 D12 D27 D28 D23 1 0.22159 0.21989 0.21419 0.20128 0.20126 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05468 -0.05468 0.01889 0.05094 2 R2 -0.58174 0.58174 0.00000 0.01765 3 R3 0.00413 -0.00413 0.03168 0.01850 4 R4 0.00304 -0.00304 -0.01517 0.01850 5 R5 -0.05466 0.05466 -0.07022 0.03181 6 R6 0.00000 0.00000 0.00016 0.03235 7 R7 0.58174 -0.58174 -0.00003 0.03674 8 R8 -0.00414 0.00414 0.07121 0.03856 9 R9 -0.00304 0.00304 0.00195 0.04863 10 R10 -0.05467 0.05467 -0.00013 0.04879 11 R11 -0.00304 0.00304 -0.00004 0.05076 12 R12 -0.00413 0.00413 0.00000 0.00733 13 R13 0.05467 -0.05467 0.00600 0.05186 14 R14 0.00000 0.00000 0.00144 0.05979 15 R15 0.00304 -0.00304 0.00001 0.07416 16 R16 0.00414 -0.00414 0.01026 0.07467 17 A1 0.11352 -0.11352 -0.01348 0.07725 18 A2 -0.01397 0.01397 0.00000 0.08239 19 A3 -0.01283 0.01283 0.00068 0.08401 20 A4 0.03567 -0.03567 -0.00001 0.08844 21 A5 -0.00577 0.00577 0.00099 0.08848 22 A6 -0.01903 0.01903 -0.00005 0.10064 23 A7 0.00037 -0.00037 -0.08432 0.10233 24 A8 -0.00964 0.00964 0.00000 0.12577 25 A9 0.00928 -0.00928 0.00098 0.15995 26 A10 -0.11327 0.11327 -0.00001 0.15999 27 A11 0.03652 -0.03652 0.00002 0.17475 28 A12 0.03399 -0.03399 0.06601 0.21944 29 A13 -0.03876 0.03876 0.00156 0.34513 30 A14 0.00324 -0.00324 -0.00881 0.34514 31 A15 0.03205 -0.03205 -0.00023 0.34514 32 A16 -0.11321 0.11321 -0.00881 0.34514 33 A17 0.00315 -0.00315 -0.00108 0.34524 34 A18 -0.03884 0.03884 -0.00962 0.34525 35 A19 0.03400 -0.03400 -0.00026 0.34526 36 A20 0.03653 -0.03653 -0.00961 0.34526 37 A21 0.03207 -0.03207 -0.02162 0.34646 38 A22 0.00037 -0.00037 -0.02162 0.34646 39 A23 0.00927 -0.00927 -0.00001 0.38194 40 A24 -0.00965 0.00965 0.00000 0.40844 41 A25 0.11359 -0.11359 -0.01906 0.41823 42 A26 -0.00586 0.00586 -0.07195 0.42989 43 A27 0.03558 -0.03558 0.000001000.00000 44 A28 -0.01283 0.01283 0.000001000.00000 45 A29 -0.01398 0.01398 0.000001000.00000 46 A30 -0.01905 0.01905 0.000001000.00000 47 D1 0.05550 -0.05550 0.000001000.00000 48 D2 0.05497 -0.05497 0.000001000.00000 49 D3 0.16773 -0.16773 0.000001000.00000 50 D4 0.16720 -0.16720 0.000001000.00000 51 D5 -0.00088 0.00088 0.000001000.00000 52 D6 -0.00141 0.00141 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 -0.01583 0.01583 0.000001000.00000 55 D9 -0.00865 0.00865 0.000001000.00000 56 D10 0.00870 -0.00870 0.000001000.00000 57 D11 -0.00714 0.00714 0.000001000.00000 58 D12 0.00004 -0.00004 0.000001000.00000 59 D13 0.01580 -0.01580 0.000001000.00000 60 D14 -0.00004 0.00004 0.000001000.00000 61 D15 0.00714 -0.00714 0.000001000.00000 62 D16 0.05551 -0.05551 0.000001000.00000 63 D17 0.16301 -0.16301 0.000001000.00000 64 D18 0.00272 -0.00272 0.000001000.00000 65 D19 0.05595 -0.05595 0.000001000.00000 66 D20 0.16346 -0.16346 0.000001000.00000 67 D21 0.00317 -0.00317 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 -0.01771 0.01771 0.000001000.00000 70 D24 -0.00480 0.00480 0.000001000.00000 71 D25 0.00474 -0.00474 0.000001000.00000 72 D26 -0.01296 0.01296 0.000001000.00000 73 D27 -0.00005 0.00005 0.000001000.00000 74 D28 0.01775 -0.01775 0.000001000.00000 75 D29 0.00005 -0.00005 0.000001000.00000 76 D30 0.01296 -0.01296 0.000001000.00000 77 D31 -0.05572 0.05572 0.000001000.00000 78 D32 -0.05575 0.05575 0.000001000.00000 79 D33 -0.00284 0.00284 0.000001000.00000 80 D34 -0.00287 0.00287 0.000001000.00000 81 D35 -0.16329 0.16329 0.000001000.00000 82 D36 -0.16332 0.16332 0.000001000.00000 83 D37 -0.05530 0.05530 0.000001000.00000 84 D38 0.00099 -0.00099 0.000001000.00000 85 D39 -0.16746 0.16746 0.000001000.00000 86 D40 -0.05518 0.05518 0.000001000.00000 87 D41 0.00111 -0.00111 0.000001000.00000 88 D42 -0.16733 0.16733 0.000001000.00000 RFO step: Lambda0=5.717966231D-02 Lambda=-1.27648859D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03524513 RMS(Int)= 0.00316084 Iteration 2 RMS(Cart)= 0.00443830 RMS(Int)= 0.00025663 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00025662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67376 -0.08849 0.00000 0.00977 0.00978 2.68355 R2 4.67802 0.11339 0.00000 -0.16200 -0.16208 4.51594 R3 2.06451 -0.01494 0.00000 -0.00036 -0.00036 2.06415 R4 2.06470 -0.01387 0.00000 -0.00061 -0.00061 2.06410 R5 2.68565 -0.05741 0.00000 -0.02444 -0.02446 2.66119 R6 2.06254 -0.04324 0.00000 -0.00510 -0.00510 2.05744 R7 4.60517 0.08878 0.00000 0.23006 0.23013 4.83530 R8 2.06452 -0.01225 0.00000 -0.00286 -0.00286 2.06166 R9 2.06471 -0.01105 0.00000 -0.00234 -0.00234 2.06237 R10 2.68563 -0.05738 0.00000 -0.02444 -0.02446 2.66118 R11 2.06470 -0.01105 0.00000 -0.00234 -0.00234 2.06236 R12 2.06451 -0.01225 0.00000 -0.00286 -0.00286 2.06165 R13 2.67374 -0.08851 0.00000 0.00977 0.00978 2.68352 R14 2.06254 -0.04324 0.00000 -0.00510 -0.00510 2.05744 R15 2.06471 -0.01387 0.00000 -0.00060 -0.00060 2.06411 R16 2.06452 -0.01495 0.00000 -0.00036 -0.00036 2.06416 A1 1.39974 0.04264 0.00000 0.04984 0.04973 1.44946 A2 2.12188 -0.00337 0.00000 -0.00579 -0.00694 2.11495 A3 2.09423 -0.00629 0.00000 -0.00548 -0.00567 2.08855 A4 1.72840 0.01555 0.00000 0.01602 0.01636 1.74476 A5 1.86889 -0.05348 0.00000 -0.01402 -0.01403 1.85485 A6 2.02291 0.00750 0.00000 -0.00543 -0.00569 2.01722 A7 2.18785 0.06067 0.00000 0.00840 0.00841 2.19626 A8 2.04916 -0.03127 0.00000 -0.00762 -0.00764 2.04152 A9 2.04614 -0.02959 0.00000 -0.00083 -0.00084 2.04530 A10 1.41404 0.04930 0.00000 -0.02646 -0.02653 1.38751 A11 2.09447 -0.00988 0.00000 0.01058 0.01012 2.10459 A12 2.06710 -0.01344 0.00000 0.00879 0.00831 2.07541 A13 1.89515 0.01122 0.00000 -0.01084 -0.01073 1.88442 A14 2.04615 -0.05715 0.00000 -0.01207 -0.01193 2.03422 A15 1.89978 0.01836 0.00000 0.01426 0.01392 1.91370 A16 1.41425 0.04929 0.00000 -0.02644 -0.02651 1.38774 A17 2.04586 -0.05716 0.00000 -0.01210 -0.01196 2.03391 A18 1.89493 0.01123 0.00000 -0.01086 -0.01075 1.88418 A19 2.06718 -0.01343 0.00000 0.00879 0.00831 2.07549 A20 2.09451 -0.00987 0.00000 0.01059 0.01013 2.10463 A21 1.89988 0.01834 0.00000 0.01427 0.01392 1.91380 A22 2.18785 0.06067 0.00000 0.00840 0.00841 2.19626 A23 2.04614 -0.02957 0.00000 -0.00082 -0.00084 2.04530 A24 2.04916 -0.03129 0.00000 -0.00763 -0.00764 2.04152 A25 1.39952 0.04264 0.00000 0.04986 0.04975 1.44928 A26 1.86924 -0.05347 0.00000 -0.01405 -0.01407 1.85517 A27 1.72869 0.01554 0.00000 0.01598 0.01632 1.74502 A28 2.09414 -0.00630 0.00000 -0.00548 -0.00567 2.08847 A29 2.12185 -0.00337 0.00000 -0.00579 -0.00694 2.11491 A30 2.02289 0.00750 0.00000 -0.00544 -0.00570 2.01719 D1 1.89319 -0.07281 0.00000 -0.00233 -0.00238 1.89082 D2 -1.23891 -0.04898 0.00000 0.00448 0.00444 -1.23447 D3 -2.73832 -0.02834 0.00000 0.04732 0.04714 -2.69117 D4 0.41276 -0.00451 0.00000 0.05413 0.05396 0.46672 D5 0.07547 -0.03478 0.00000 -0.01381 -0.01378 0.06169 D6 -3.05663 -0.01094 0.00000 -0.00700 -0.00697 -3.06360 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 -2.06859 -0.00591 0.00000 -0.00745 -0.00712 -2.07571 D9 2.10654 -0.00157 0.00000 -0.00348 -0.00288 2.10365 D10 -2.10670 0.00158 0.00000 0.00350 0.00290 -2.10379 D11 2.10794 -0.00434 0.00000 -0.00395 -0.00423 2.10371 D12 -0.00012 0.00001 0.00000 0.00002 0.00002 -0.00011 D13 2.06866 0.00590 0.00000 0.00744 0.00711 2.07577 D14 0.00011 -0.00001 0.00000 -0.00002 -0.00002 0.00010 D15 -2.10795 0.00433 0.00000 0.00395 0.00423 -2.10372 D16 -1.90011 0.06989 0.00000 0.03970 0.03960 -1.86051 D17 2.52711 0.02960 0.00000 0.06686 0.06701 2.59412 D18 0.12775 0.02940 0.00000 0.01281 0.01266 0.14041 D19 1.23200 0.04609 0.00000 0.03287 0.03274 1.26475 D20 -0.62395 0.00579 0.00000 0.06003 0.06015 -0.56381 D21 -3.02332 0.00559 0.00000 0.00597 0.00580 -3.01752 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 2.04988 0.00427 0.00000 -0.00433 -0.00426 2.04562 D24 -2.07271 -0.00425 0.00000 -0.00328 -0.00333 -2.07604 D25 2.07253 0.00426 0.00000 0.00326 0.00332 2.07585 D26 -2.16074 0.00853 0.00000 -0.00106 -0.00095 -2.16168 D27 -0.00014 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D28 -2.04979 -0.00428 0.00000 0.00434 0.00427 -2.04551 D29 0.00013 -0.00001 0.00000 0.00001 0.00001 0.00014 D30 2.16073 -0.00854 0.00000 0.00106 0.00094 2.16167 D31 1.90031 -0.06991 0.00000 -0.03977 -0.03968 1.86064 D32 -1.23184 -0.04611 0.00000 -0.03280 -0.03268 -1.26452 D33 -0.12734 -0.02941 0.00000 -0.01285 -0.01271 -0.14005 D34 3.02369 -0.00561 0.00000 -0.00588 -0.00571 3.01798 D35 -2.52705 -0.02960 0.00000 -0.06696 -0.06710 -2.59415 D36 0.62398 -0.00579 0.00000 -0.05998 -0.06010 0.56388 D37 -1.89303 0.07279 0.00000 0.00240 0.00244 -1.89059 D38 -0.07502 0.03476 0.00000 0.01384 0.01381 -0.06121 D39 2.73827 0.02834 0.00000 -0.04723 -0.04705 2.69122 D40 1.23911 0.04896 0.00000 -0.00456 -0.00451 1.23460 D41 3.05712 0.01092 0.00000 0.00689 0.00686 3.06398 D42 -0.41278 0.00451 0.00000 -0.05418 -0.05401 -0.46678 Item Value Threshold Converged? Maximum Force 0.113392 0.000450 NO RMS Force 0.036893 0.000300 NO Maximum Displacement 0.114369 0.001800 NO RMS Displacement 0.038397 0.001200 NO Predicted change in Energy=-1.899143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.016950 3.857395 1.582767 2 6 0 -6.172951 2.477988 1.283597 3 6 0 -6.803894 1.522700 2.103643 4 6 0 -4.352520 0.859026 2.415729 5 6 0 -4.213060 1.947384 1.533035 6 6 0 -3.727473 3.237523 1.874086 7 1 0 -5.912196 4.599942 0.788557 8 1 0 -5.754149 2.126477 0.342100 9 1 0 -4.517811 1.791809 0.499450 10 1 0 -3.478490 3.464078 2.913197 11 1 0 -3.260208 3.881807 1.125956 12 1 0 -6.354801 4.242960 2.547267 13 1 0 -7.329079 0.673639 1.663728 14 1 0 -7.335040 1.860884 2.995034 15 1 0 -3.949239 0.944115 3.426264 16 1 0 -4.233082 -0.164694 2.058004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420071 0.000000 3 C 2.518212 1.408240 0.000000 4 C 3.529075 2.686397 2.558729 0.000000 5 C 2.627667 2.045711 2.686703 1.408234 0.000000 6 C 2.389731 2.627914 3.529544 2.518196 1.420059 7 H 1.092300 2.194481 3.463234 4.367463 3.236876 8 H 2.145786 1.088748 2.137650 2.805519 1.955851 9 H 2.772659 1.955816 2.805714 2.137647 1.088749 10 H 2.892840 3.299711 3.934799 2.792437 2.178257 11 H 2.794441 3.237226 4.367949 3.463217 2.194455 12 H 1.092275 2.178315 2.792544 3.934138 3.299301 13 H 3.444494 2.176421 1.090986 3.075675 3.368840 14 H 2.778113 2.158769 1.091358 3.199178 3.448432 15 H 4.020088 3.447996 3.198928 1.091355 2.158811 16 H 4.425521 3.368467 3.075461 1.090979 2.176435 6 7 8 9 10 6 C 0.000000 7 H 2.794203 0.000000 8 H 2.772872 2.518399 0.000000 9 H 2.145774 3.148571 1.290462 0.000000 10 H 1.092279 3.424501 3.684880 3.114940 0.000000 11 H 1.092309 2.768139 3.148866 2.518367 1.848344 12 H 2.892564 1.848350 3.114971 3.684593 3.002287 13 H 4.425982 4.264896 2.517508 3.241770 4.916784 14 H 4.020721 3.794135 3.099648 3.764238 4.177309 15 H 2.778157 4.916885 3.764006 3.099693 2.614395 16 H 3.444495 5.208903 3.241518 2.517552 3.803781 11 12 13 14 15 11 H 0.000000 12 H 3.424480 0.000000 13 H 5.209344 3.803934 0.000000 14 H 4.917504 2.614508 1.783806 0.000000 15 H 3.794235 4.176331 3.821388 3.534130 0.000000 16 H 4.264900 4.916145 3.231634 3.821405 1.783860 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 -1.193149 1.262376 0.183702 2 6 0 -1.022865 -0.014652 -0.413630 3 6 0 -1.281081 -1.254228 0.202741 4 6 0 1.277646 -1.257381 0.202814 5 6 0 1.022844 -0.017148 -0.413645 6 6 0 1.196580 1.259436 0.183611 7 1 0 -1.381146 2.150360 -0.423967 8 1 0 -0.645291 -0.035844 -1.434591 9 1 0 0.645170 -0.037375 -1.434590 10 1 0 1.503150 1.329604 1.229634 11 1 0 1.386991 2.146857 -0.424143 12 1 0 -1.499134 1.333403 1.229834 13 1 0 -1.618696 -2.107755 -0.386969 14 1 0 -1.768981 -1.266642 1.178888 15 1 0 1.765146 -1.271140 1.179138 16 1 0 1.612935 -2.111890 -0.386789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2946817 3.7154874 2.2912596 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 225.8616516940 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004200 -0.000005 -0.000194 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. 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) = -231.438114691 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008791529 -0.028438256 0.004292553 2 6 -0.143348778 0.025929195 0.002748037 3 6 -0.016349721 0.048078792 -0.029788265 4 6 0.044508948 0.031575441 -0.022022450 5 6 0.132023214 -0.048647522 0.037798829 6 6 -0.022472349 -0.019992786 0.000311392 7 1 0.006398096 -0.013616583 0.008577819 8 1 -0.059595875 0.020365920 0.006009190 9 1 0.058528787 -0.011617509 0.021041678 10 1 -0.004076455 -0.004715752 -0.012486897 11 1 -0.014130793 -0.008053482 0.005971319 12 1 0.003953133 -0.006900830 -0.011468817 13 1 0.025864579 -0.002065218 0.001651518 14 1 0.016631678 -0.000648995 -0.002090462 15 1 -0.013709177 0.007570446 -0.005970597 16 1 -0.023016816 0.011177137 -0.004574847 ------------------------------------------------------------------- Cartesian Forces: Max 0.143348778 RMS 0.035969379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092075332 RMS 0.030815194 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 --- -0.15639 0.00720 0.01777 0.01850 0.01984 Eigenvalues --- 0.03217 0.03445 0.03798 0.04754 0.04768 Eigenvalues --- 0.05228 0.05284 0.05593 0.06021 0.07434 Eigenvalues --- 0.07461 0.07821 0.08118 0.08269 0.08673 Eigenvalues --- 0.08732 0.10090 0.11355 0.12454 0.15979 Eigenvalues --- 0.15998 0.17538 0.21957 0.34480 0.34513 Eigenvalues --- 0.34514 0.34514 0.34519 0.34524 0.34526 Eigenvalues --- 0.34526 0.34623 0.34646 0.37687 0.38297 Eigenvalues --- 0.40819 0.429161000.000001000.000001000.00000 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 D42 D3 D4 1 0.57632 -0.57443 0.17222 -0.17215 -0.17209 D39 D35 D17 D20 D36 1 0.17188 0.16952 -0.16925 -0.16915 0.16902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 -0.05443 -0.02179 -0.15639 2 R2 -0.57632 0.57632 0.00000 0.00720 3 R3 0.00412 -0.00412 0.00000 0.01777 4 R4 0.00304 -0.00304 -0.00001 0.01850 5 R5 -0.05413 0.05413 -0.00644 0.01984 6 R6 0.00014 -0.00014 -0.00002 0.03217 7 R7 0.57443 -0.57443 -0.01401 0.03445 8 R8 -0.00403 0.00403 -0.00001 0.03798 9 R9 -0.00296 0.00296 -0.01024 0.04754 10 R10 -0.05414 0.05414 0.00077 0.04768 11 R11 -0.00296 0.00296 0.03821 0.05228 12 R12 -0.00403 0.00403 -0.00036 0.05284 13 R13 0.05443 -0.05443 0.04852 0.05593 14 R14 0.00014 -0.00014 -0.00630 0.06021 15 R15 0.00304 -0.00304 -0.00231 0.07434 16 R16 0.00412 -0.00412 0.00000 0.07461 17 A1 0.11168 -0.11168 -0.00440 0.07821 18 A2 -0.02001 0.02001 0.00000 0.08118 19 A3 -0.01536 0.01536 -0.00342 0.08269 20 A4 0.04248 -0.04248 0.00215 0.08673 21 A5 0.00140 -0.00140 0.00001 0.08732 22 A6 -0.02338 0.02338 0.00000 0.10090 23 A7 -0.00033 0.00033 -0.08667 0.11355 24 A8 -0.00923 0.00923 -0.00001 0.12454 25 A9 0.00956 -0.00956 0.00004 0.15979 26 A10 -0.11249 0.11249 -0.00001 0.15998 27 A11 0.03382 -0.03382 0.00002 0.17538 28 A12 0.03204 -0.03204 0.05708 0.21957 29 A13 -0.04349 0.04349 -0.00678 0.34480 30 A14 -0.00228 0.00228 -0.00178 0.34513 31 A15 0.03543 -0.03543 -0.00001 0.34514 32 A16 -0.11243 0.11243 -0.00037 0.34514 33 A17 -0.00238 0.00238 -0.00072 0.34519 34 A18 -0.04357 0.04357 0.00093 0.34524 35 A19 0.03205 -0.03205 0.00004 0.34526 36 A20 0.03383 -0.03383 0.00022 0.34526 37 A21 0.03544 -0.03544 -0.02978 0.34623 38 A22 -0.00033 0.00033 -0.00002 0.34646 39 A23 0.00956 -0.00956 -0.01990 0.37687 40 A24 -0.00924 0.00924 -0.00003 0.38297 41 A25 0.11174 -0.11174 -0.00001 0.40819 42 A26 0.00130 -0.00130 -0.06656 0.42916 43 A27 0.04239 -0.04239 0.000001000.00000 44 A28 -0.01536 0.01536 0.000001000.00000 45 A29 -0.02001 0.02001 0.000001000.00000 46 A30 -0.02340 0.02340 0.000001000.00000 47 D1 0.05523 -0.05523 0.000001000.00000 48 D2 0.05517 -0.05517 0.000001000.00000 49 D3 0.17215 -0.17215 0.000001000.00000 50 D4 0.17209 -0.17209 0.000001000.00000 51 D5 -0.00821 0.00821 0.000001000.00000 52 D6 -0.00827 0.00827 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 -0.01379 0.01379 0.000001000.00000 55 D9 -0.00715 0.00715 0.000001000.00000 56 D10 0.00720 -0.00720 0.000001000.00000 57 D11 -0.00661 0.00661 0.000001000.00000 58 D12 0.00004 -0.00004 0.000001000.00000 59 D13 0.01376 -0.01376 0.000001000.00000 60 D14 -0.00004 0.00004 0.000001000.00000 61 D15 0.00661 -0.00661 0.000001000.00000 62 D16 0.05423 -0.05423 0.000001000.00000 63 D17 0.16925 -0.16925 0.000001000.00000 64 D18 -0.00558 0.00558 0.000001000.00000 65 D19 0.05414 -0.05414 0.000001000.00000 66 D20 0.16915 -0.16915 0.000001000.00000 67 D21 -0.00567 0.00567 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 -0.01669 0.01669 0.000001000.00000 70 D24 -0.00687 0.00687 0.000001000.00000 71 D25 0.00681 -0.00681 0.000001000.00000 72 D26 -0.00987 0.00987 0.000001000.00000 73 D27 -0.00005 0.00005 0.000001000.00000 74 D28 0.01673 -0.01673 0.000001000.00000 75 D29 0.00005 -0.00005 0.000001000.00000 76 D30 0.00987 -0.00987 0.000001000.00000 77 D31 -0.05444 0.05444 0.000001000.00000 78 D32 -0.05393 0.05393 0.000001000.00000 79 D33 0.00547 -0.00547 0.000001000.00000 80 D34 0.00597 -0.00597 0.000001000.00000 81 D35 -0.16952 0.16952 0.000001000.00000 82 D36 -0.16902 0.16902 0.000001000.00000 83 D37 -0.05503 0.05503 0.000001000.00000 84 D38 0.00832 -0.00832 0.000001000.00000 85 D39 -0.17188 0.17188 0.000001000.00000 86 D40 -0.05537 0.05537 0.000001000.00000 87 D41 0.00797 -0.00797 0.000001000.00000 88 D42 -0.17222 0.17222 0.000001000.00000 RFO step: Lambda0=2.980473036D-03 Lambda=-8.90196296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.07145108 RMS(Int)= 0.00249232 Iteration 2 RMS(Cart)= 0.00325074 RMS(Int)= 0.00049187 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00049183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68355 -0.05393 0.00000 -0.03217 -0.03217 2.65137 R2 4.51594 0.07249 0.00000 0.20525 0.20525 4.72119 R3 2.06415 -0.01488 0.00000 -0.01030 -0.01030 2.05385 R4 2.06410 -0.01379 0.00000 -0.00947 -0.00947 2.05463 R5 2.66119 -0.07687 0.00000 -0.04071 -0.04071 2.62048 R6 2.05744 -0.03470 0.00000 -0.02214 -0.02214 2.03530 R7 4.83530 0.09208 0.00000 0.10004 0.10004 4.93533 R8 2.06166 -0.01151 0.00000 -0.00720 -0.00720 2.05446 R9 2.06237 -0.01000 0.00000 -0.00627 -0.00627 2.05610 R10 2.66118 -0.07684 0.00000 -0.04070 -0.04070 2.62048 R11 2.06236 -0.01000 0.00000 -0.00627 -0.00627 2.05609 R12 2.06165 -0.01151 0.00000 -0.00720 -0.00720 2.05445 R13 2.68352 -0.05395 0.00000 -0.03217 -0.03217 2.65135 R14 2.05744 -0.03470 0.00000 -0.02214 -0.02214 2.03529 R15 2.06411 -0.01379 0.00000 -0.00947 -0.00947 2.05464 R16 2.06416 -0.01488 0.00000 -0.01030 -0.01030 2.05386 A1 1.44946 0.04009 0.00000 0.04338 0.04246 1.49192 A2 2.11495 -0.00471 0.00000 -0.00392 -0.00438 2.11057 A3 2.08855 -0.00598 0.00000 -0.00605 -0.00527 2.08328 A4 1.74476 0.01150 0.00000 0.00990 0.01041 1.75518 A5 1.85485 -0.04407 0.00000 -0.05137 -0.05121 1.80365 A6 2.01722 0.00717 0.00000 0.00855 0.00834 2.02556 A7 2.19626 0.04596 0.00000 0.03250 0.03255 2.22881 A8 2.04152 -0.02212 0.00000 -0.01391 -0.01422 2.02731 A9 2.04530 -0.02413 0.00000 -0.01909 -0.01939 2.02591 A10 1.38751 0.03422 0.00000 0.06293 0.06221 1.44972 A11 2.10459 -0.00572 0.00000 -0.00963 -0.01059 2.09400 A12 2.07541 -0.00889 0.00000 -0.01281 -0.01130 2.06411 A13 1.88442 0.00900 0.00000 0.01320 0.01368 1.89810 A14 2.03422 -0.04774 0.00000 -0.06409 -0.06412 1.97011 A15 1.91370 0.01553 0.00000 0.01311 0.01266 1.92636 A16 1.38774 0.03421 0.00000 0.06291 0.06220 1.44994 A17 2.03391 -0.04774 0.00000 -0.06408 -0.06411 1.96980 A18 1.88418 0.00902 0.00000 0.01323 0.01370 1.89788 A19 2.07549 -0.00888 0.00000 -0.01281 -0.01130 2.06419 A20 2.10463 -0.00572 0.00000 -0.00963 -0.01059 2.09404 A21 1.91380 0.01552 0.00000 0.01309 0.01265 1.92645 A22 2.19626 0.04596 0.00000 0.03249 0.03255 2.22880 A23 2.04530 -0.02411 0.00000 -0.01907 -0.01937 2.02592 A24 2.04152 -0.02213 0.00000 -0.01392 -0.01423 2.02729 A25 1.44928 0.04009 0.00000 0.04338 0.04246 1.49174 A26 1.85517 -0.04407 0.00000 -0.05137 -0.05120 1.80396 A27 1.74502 0.01149 0.00000 0.00990 0.01041 1.75542 A28 2.08847 -0.00598 0.00000 -0.00606 -0.00527 2.08320 A29 2.11491 -0.00471 0.00000 -0.00393 -0.00438 2.11053 A30 2.01719 0.00717 0.00000 0.00856 0.00834 2.02553 D1 1.89082 -0.05927 0.00000 -0.10383 -0.10410 1.78671 D2 -1.23447 -0.03753 0.00000 -0.06615 -0.06616 -1.30063 D3 -2.69117 -0.02178 0.00000 -0.06629 -0.06668 -2.75785 D4 0.46672 -0.00005 0.00000 -0.02861 -0.02873 0.43799 D5 0.06169 -0.03072 0.00000 -0.06870 -0.06875 -0.00705 D6 -3.06360 -0.00899 0.00000 -0.03102 -0.03080 -3.09440 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 -2.07571 -0.00348 0.00000 -0.00412 -0.00340 -2.07911 D9 2.10365 0.00008 0.00000 0.00138 0.00187 2.10552 D10 -2.10379 -0.00008 0.00000 -0.00137 -0.00186 -2.10565 D11 2.10371 -0.00356 0.00000 -0.00549 -0.00526 2.09846 D12 -0.00011 0.00001 0.00000 0.00001 0.00001 -0.00010 D13 2.07577 0.00347 0.00000 0.00411 0.00339 2.07916 D14 0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00008 D15 -2.10372 0.00355 0.00000 0.00548 0.00525 -2.09847 D16 -1.86051 0.06098 0.00000 0.09399 0.09414 -1.76637 D17 2.59412 0.03107 0.00000 0.04291 0.04333 2.63745 D18 0.14041 0.02384 0.00000 0.05296 0.05300 0.19342 D19 1.26475 0.03922 0.00000 0.05628 0.05626 1.32101 D20 -0.56381 0.00931 0.00000 0.00520 0.00545 -0.55835 D21 -3.01752 0.00208 0.00000 0.01525 0.01513 -3.00239 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 2.04562 0.00370 0.00000 0.01190 0.01054 2.05616 D24 -2.07604 -0.00286 0.00000 -0.00629 -0.00727 -2.08331 D25 2.07585 0.00287 0.00000 0.00632 0.00729 2.08314 D26 -2.16168 0.00656 0.00000 0.01821 0.01783 -2.14385 D27 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00014 D28 -2.04551 -0.00371 0.00000 -0.01192 -0.01057 -2.05608 D29 0.00014 -0.00001 0.00000 -0.00003 -0.00003 0.00011 D30 2.16167 -0.00657 0.00000 -0.01822 -0.01784 2.14383 D31 1.86064 -0.06100 0.00000 -0.09399 -0.09414 1.76649 D32 -1.26452 -0.03924 0.00000 -0.05635 -0.05633 -1.32085 D33 -0.14005 -0.02385 0.00000 -0.05297 -0.05302 -0.19307 D34 3.01798 -0.00210 0.00000 -0.01533 -0.01521 3.00278 D35 -2.59415 -0.03107 0.00000 -0.04288 -0.04330 -2.63745 D36 0.56388 -0.00932 0.00000 -0.00525 -0.00549 0.55839 D37 -1.89059 0.05925 0.00000 0.10378 0.10406 -1.78653 D38 -0.06121 0.03071 0.00000 0.06865 0.06870 0.00749 D39 2.69122 0.02178 0.00000 0.06625 0.06664 2.75786 D40 1.23460 0.03752 0.00000 0.06617 0.06618 1.30078 D41 3.06398 0.00898 0.00000 0.03104 0.03082 3.09480 D42 -0.46678 0.00005 0.00000 0.02864 0.02876 -0.43802 Item Value Threshold Converged? Maximum Force 0.092075 0.000450 NO RMS Force 0.030815 0.000300 NO Maximum Displacement 0.364095 0.001800 NO RMS Displacement 0.072517 0.001200 NO Predicted change in Energy=-1.028218D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.070430 3.864487 1.572592 2 6 0 -6.283205 2.510812 1.271207 3 6 0 -6.826877 1.534504 2.092284 4 6 0 -4.324790 0.857083 2.410812 5 6 0 -4.101739 1.920194 1.548856 6 6 0 -3.676901 3.216427 1.877178 7 1 0 -5.977411 4.604767 0.782293 8 1 0 -5.942149 2.180334 0.304531 9 1 0 -4.325141 1.742583 0.510326 10 1 0 -3.479597 3.465362 2.917012 11 1 0 -3.201852 3.853160 1.135454 12 1 0 -6.354151 4.243772 2.551258 13 1 0 -7.363435 0.695324 1.656588 14 1 0 -7.301821 1.847279 3.019880 15 1 0 -3.989541 0.950410 3.441696 16 1 0 -4.191903 -0.163466 2.060446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403047 0.000000 3 C 2.504219 1.386696 0.000000 4 C 3.576919 2.805158 2.611667 0.000000 5 C 2.767053 2.276995 2.805432 1.386696 0.000000 6 C 2.498347 2.767293 3.577357 2.504202 1.403033 7 H 1.086849 2.171910 3.444443 4.407763 3.363435 8 H 2.112062 1.077032 2.096641 2.967029 2.236766 9 H 2.945661 2.236768 2.967250 2.096653 1.077032 10 H 2.946045 3.388223 3.951287 2.788137 2.155564 11 H 2.901717 3.363787 4.408231 3.444417 2.171878 12 H 1.087264 2.155624 2.788236 3.950658 3.387799 13 H 3.423815 2.147421 1.087175 3.135026 3.485767 14 H 2.771298 2.129721 1.088041 3.195961 3.522747 15 H 4.039244 3.522324 3.195709 1.088037 2.129768 16 H 4.471160 3.485427 3.134838 1.087168 2.147439 6 7 8 9 10 6 C 0.000000 7 H 2.901484 0.000000 8 H 2.945854 2.471311 0.000000 9 H 2.112041 3.316031 1.687807 0.000000 10 H 1.087268 3.477693 3.813203 3.078157 0.000000 11 H 1.086856 2.897131 3.316325 2.471255 1.844309 12 H 2.945758 1.844313 3.078199 3.812904 3.000460 13 H 4.471594 4.239010 2.460360 3.412023 4.934164 14 H 4.039849 3.790065 3.054956 3.894797 4.151887 15 H 2.771334 4.937446 3.894508 3.055011 2.619221 16 H 3.423812 5.249549 3.411744 2.460416 3.795982 11 12 13 14 15 11 H 0.000000 12 H 3.477653 0.000000 13 H 5.249980 3.796126 0.000000 14 H 4.938053 2.619325 1.785878 0.000000 15 H 3.790140 4.150963 3.825551 3.457383 0.000000 16 H 4.238997 4.933554 3.310474 3.825598 1.785923 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 -1.248305 1.254478 0.182268 2 6 0 -1.138502 -0.013020 -0.409283 3 6 0 -1.306706 -1.249019 0.196472 4 6 0 1.304960 -1.250514 0.196530 5 6 0 1.138493 -0.014313 -0.409293 6 6 0 1.250041 1.253045 0.182200 7 1 0 -1.447074 2.136830 -0.420381 8 1 0 -0.843921 -0.029621 -1.445113 9 1 0 0.843886 -0.030536 -1.445121 10 1 0 1.501338 1.328611 1.237326 11 1 0 1.450056 2.135072 -0.420525 12 1 0 -1.499121 1.330427 1.237478 13 1 0 -1.656694 -2.096864 -0.387154 14 1 0 -1.729757 -1.278433 1.198467 15 1 0 1.727625 -1.280530 1.198666 16 1 0 1.653780 -2.098894 -0.387004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3290960 3.4188108 2.1842017 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 222.9770148682 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000783 0.000001 -0.000332 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. 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) = -231.510091559 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007457448 -0.026578308 0.006699095 2 6 -0.069801937 0.022675423 -0.001648036 3 6 -0.013930301 0.029569416 -0.009019188 4 6 0.028426825 0.018078519 -0.003613358 5 6 0.069979015 -0.015194872 0.016146406 6 6 -0.020991776 -0.018887761 0.003079206 7 1 0.007797633 -0.010379834 0.006837922 8 1 -0.020647644 0.007284911 -0.000927132 9 1 0.021093047 -0.004021833 0.004385911 10 1 -0.002052391 -0.002161178 -0.009249421 11 1 -0.013283498 -0.004666353 0.004159330 12 1 0.002776875 -0.003478746 -0.008637225 13 1 0.022968795 -0.003282001 0.000989115 14 1 0.014134138 -0.002459352 -0.000566035 15 1 -0.012879818 0.004860059 -0.004019339 16 1 -0.021046411 0.008641911 -0.004617252 ------------------------------------------------------------------- Cartesian Forces: Max 0.069979015 RMS 0.019235218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036925312 RMS 0.013755368 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 --- -0.18076 0.00662 0.01803 0.01857 0.02008 Eigenvalues --- 0.02525 0.03156 0.04192 0.04786 0.05189 Eigenvalues --- 0.05486 0.05594 0.05947 0.06793 0.07374 Eigenvalues --- 0.07711 0.07942 0.07945 0.08262 0.08321 Eigenvalues --- 0.08411 0.10197 0.12184 0.15371 0.15969 Eigenvalues --- 0.15979 0.17762 0.32080 0.34436 0.34513 Eigenvalues --- 0.34514 0.34514 0.34520 0.34524 0.34526 Eigenvalues --- 0.34526 0.34646 0.37083 0.38580 0.40100 Eigenvalues --- 0.40969 0.532121000.000001000.000001000.00000 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 D3 D39 D42 1 0.57992 -0.57645 -0.17079 0.17051 0.17026 D4 D35 D20 D36 D17 1 -0.17012 0.16658 -0.16647 0.16634 -0.16630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05464 -0.05464 -0.01045 -0.18076 2 R2 -0.57992 0.57992 0.00000 0.00662 3 R3 0.00419 -0.00419 0.00001 0.01803 4 R4 0.00311 -0.00311 -0.00002 0.01857 5 R5 -0.05394 0.05394 0.00168 0.02008 6 R6 0.00025 -0.00025 -0.02002 0.02525 7 R7 0.57645 -0.57645 0.00001 0.03156 8 R8 -0.00401 0.00401 -0.00001 0.04192 9 R9 -0.00294 0.00294 0.01075 0.04786 10 R10 -0.05395 0.05395 0.00003 0.05189 11 R11 -0.00293 0.00293 -0.00001 0.05486 12 R12 -0.00400 0.00400 0.00334 0.05594 13 R13 0.05463 -0.05463 0.00232 0.05947 14 R14 0.00025 -0.00025 0.00151 0.06793 15 R15 0.00311 -0.00311 0.00000 0.07374 16 R16 0.00420 -0.00420 -0.00365 0.07711 17 A1 0.11174 -0.11174 0.00003 0.07942 18 A2 -0.02323 0.02323 -0.00070 0.07945 19 A3 -0.01331 0.01331 0.00415 0.08262 20 A4 0.04279 -0.04279 0.00001 0.08321 21 A5 -0.00058 0.00058 0.01109 0.08411 22 A6 -0.02211 0.02211 0.00000 0.10197 23 A7 -0.00054 0.00054 0.00000 0.12184 24 A8 -0.00898 0.00898 -0.01990 0.15371 25 A9 0.00954 -0.00954 0.00116 0.15969 26 A10 -0.11289 0.11289 0.00004 0.15979 27 A11 0.03881 -0.03881 -0.00001 0.17762 28 A12 0.02987 -0.02987 0.00667 0.32080 29 A13 -0.04455 0.04455 -0.01216 0.34436 30 A14 0.00011 -0.00011 -0.00082 0.34513 31 A15 0.03413 -0.03413 0.00005 0.34514 32 A16 -0.11283 0.11283 -0.00010 0.34514 33 A17 0.00002 -0.00002 0.00105 0.34520 34 A18 -0.04463 0.04463 0.00001 0.34524 35 A19 0.02988 -0.02988 -0.00010 0.34526 36 A20 0.03882 -0.03882 0.00000 0.34526 37 A21 0.03414 -0.03414 0.00000 0.34646 38 A22 -0.00055 0.00055 0.00342 0.37083 39 A23 0.00954 -0.00954 -0.00001 0.38580 40 A24 -0.00899 0.00899 -0.01027 0.40100 41 A25 0.11181 -0.11181 -0.00002 0.40969 42 A26 -0.00068 0.00068 -0.05229 0.53212 43 A27 0.04270 -0.04270 0.000001000.00000 44 A28 -0.01330 0.01330 0.000001000.00000 45 A29 -0.02323 0.02323 0.000001000.00000 46 A30 -0.02214 0.02214 0.000001000.00000 47 D1 0.05500 -0.05500 0.000001000.00000 48 D2 0.05433 -0.05433 0.000001000.00000 49 D3 0.17079 -0.17079 0.000001000.00000 50 D4 0.17012 -0.17012 0.000001000.00000 51 D5 -0.00618 0.00618 0.000001000.00000 52 D6 -0.00684 0.00684 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 -0.01174 0.01174 0.000001000.00000 55 D9 -0.00381 0.00381 0.000001000.00000 56 D10 0.00386 -0.00386 0.000001000.00000 57 D11 -0.00789 0.00789 0.000001000.00000 58 D12 0.00004 -0.00004 0.000001000.00000 59 D13 0.01171 -0.01171 0.000001000.00000 60 D14 -0.00004 0.00004 0.000001000.00000 61 D15 0.00789 -0.00789 0.000001000.00000 62 D16 0.05303 -0.05303 0.000001000.00000 63 D17 0.16630 -0.16630 0.000001000.00000 64 D18 -0.00416 0.00416 0.000001000.00000 65 D19 0.05320 -0.05320 0.000001000.00000 66 D20 0.16647 -0.16647 0.000001000.00000 67 D21 -0.00398 0.00398 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 -0.01403 0.01403 0.000001000.00000 70 D24 -0.00254 0.00254 0.000001000.00000 71 D25 0.00248 -0.00248 0.000001000.00000 72 D26 -0.01154 0.01154 0.000001000.00000 73 D27 -0.00005 0.00005 0.000001000.00000 74 D28 0.01407 -0.01407 0.000001000.00000 75 D29 0.00005 -0.00005 0.000001000.00000 76 D30 0.01154 -0.01154 0.000001000.00000 77 D31 -0.05323 0.05323 0.000001000.00000 78 D32 -0.05299 0.05299 0.000001000.00000 79 D33 0.00404 -0.00404 0.000001000.00000 80 D34 0.00428 -0.00428 0.000001000.00000 81 D35 -0.16658 0.16658 0.000001000.00000 82 D36 -0.16634 0.16634 0.000001000.00000 83 D37 -0.05479 0.05479 0.000001000.00000 84 D38 0.00629 -0.00629 0.000001000.00000 85 D39 -0.17051 0.17051 0.000001000.00000 86 D40 -0.05454 0.05454 0.000001000.00000 87 D41 0.00654 -0.00654 0.000001000.00000 88 D42 -0.17026 0.17026 0.000001000.00000 RFO step: Lambda0=6.016880712D-04 Lambda=-2.03378173D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06519752 RMS(Int)= 0.00389552 Iteration 2 RMS(Cart)= 0.00399176 RMS(Int)= 0.00154936 Iteration 3 RMS(Cart)= 0.00002553 RMS(Int)= 0.00154927 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00154927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65137 -0.03693 0.00000 -0.03204 -0.03204 2.61934 R2 4.72119 0.02147 0.00000 0.00499 0.00489 4.72608 R3 2.05385 -0.01137 0.00000 -0.01831 -0.01831 2.03554 R4 2.05463 -0.00971 0.00000 -0.01462 -0.01462 2.04001 R5 2.62048 -0.03456 0.00000 -0.02643 -0.02643 2.59404 R6 2.03530 -0.00794 0.00000 0.01352 0.01352 2.04881 R7 4.93533 0.02993 0.00000 -0.09020 -0.09010 4.84523 R8 2.05446 -0.00920 0.00000 -0.01441 -0.01441 2.04006 R9 2.05610 -0.00736 0.00000 -0.01060 -0.01060 2.04550 R10 2.62048 -0.03456 0.00000 -0.02645 -0.02646 2.59402 R11 2.05609 -0.00736 0.00000 -0.01060 -0.01060 2.04549 R12 2.05445 -0.00920 0.00000 -0.01440 -0.01440 2.04005 R13 2.65135 -0.03692 0.00000 -0.03201 -0.03200 2.61935 R14 2.03529 -0.00794 0.00000 0.01352 0.01352 2.04881 R15 2.05464 -0.00971 0.00000 -0.01462 -0.01462 2.04002 R16 2.05386 -0.01138 0.00000 -0.01831 -0.01831 2.03554 A1 1.49192 0.01494 0.00000 0.03506 0.03920 1.53112 A2 2.11057 -0.00238 0.00000 -0.00105 -0.00099 2.10958 A3 2.08328 -0.00105 0.00000 0.00541 0.00501 2.08830 A4 1.75518 0.00291 0.00000 -0.05100 -0.05289 1.70229 A5 1.80365 -0.01834 0.00000 -0.02038 -0.02188 1.78177 A6 2.02556 0.00336 0.00000 0.00932 0.00856 2.03412 A7 2.22881 0.00531 0.00000 -0.06494 -0.06672 2.16209 A8 2.02731 -0.00368 0.00000 0.02731 0.02626 2.05356 A9 2.02591 -0.00220 0.00000 0.03339 0.03217 2.05807 A10 1.44972 0.01308 0.00000 0.05374 0.05788 1.50761 A11 2.09400 -0.00192 0.00000 0.00929 0.00947 2.10347 A12 2.06411 -0.00145 0.00000 0.01806 0.01842 2.08253 A13 1.89810 -0.00118 0.00000 -0.06735 -0.07077 1.82733 A14 1.97011 -0.02368 0.00000 -0.07364 -0.07532 1.89479 A15 1.92636 0.01012 0.00000 0.03064 0.02595 1.95231 A16 1.44994 0.01307 0.00000 0.05365 0.05779 1.50773 A17 1.96980 -0.02367 0.00000 -0.07355 -0.07522 1.89458 A18 1.89788 -0.00117 0.00000 -0.06726 -0.07068 1.82720 A19 2.06419 -0.00144 0.00000 0.01800 0.01836 2.08254 A20 2.09404 -0.00192 0.00000 0.00927 0.00945 2.10348 A21 1.92645 0.01011 0.00000 0.03062 0.02594 1.95239 A22 2.22880 0.00531 0.00000 -0.06494 -0.06672 2.16209 A23 2.02592 -0.00220 0.00000 0.03336 0.03215 2.05807 A24 2.02729 -0.00368 0.00000 0.02734 0.02629 2.05359 A25 1.49174 0.01495 0.00000 0.03512 0.03925 1.53099 A26 1.80396 -0.01835 0.00000 -0.02047 -0.02196 1.78200 A27 1.75542 0.00290 0.00000 -0.05106 -0.05294 1.70248 A28 2.08320 -0.00105 0.00000 0.00545 0.00505 2.08825 A29 2.11053 -0.00238 0.00000 -0.00104 -0.00097 2.10955 A30 2.02553 0.00336 0.00000 0.00932 0.00856 2.03409 D1 1.78671 -0.02761 0.00000 -0.11387 -0.11295 1.67376 D2 -1.30063 -0.01433 0.00000 -0.01633 -0.01651 -1.31714 D3 -2.75785 -0.01539 0.00000 -0.15253 -0.15127 -2.90912 D4 0.43799 -0.00211 0.00000 -0.05499 -0.05482 0.38316 D5 -0.00705 -0.01485 0.00000 -0.11032 -0.11032 -0.11737 D6 -3.09440 -0.00157 0.00000 -0.01278 -0.01388 -3.10827 D7 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D8 -2.07911 -0.00156 0.00000 -0.01274 -0.01274 -2.09184 D9 2.10552 0.00017 0.00000 0.00398 0.00357 2.10909 D10 -2.10565 -0.00017 0.00000 -0.00392 -0.00351 -2.10916 D11 2.09846 -0.00173 0.00000 -0.01668 -0.01626 2.08220 D12 -0.00010 0.00000 0.00000 0.00005 0.00004 -0.00006 D13 2.07916 0.00156 0.00000 0.01271 0.01271 2.09187 D14 0.00008 -0.00001 0.00000 -0.00005 -0.00004 0.00004 D15 -2.09847 0.00173 0.00000 0.01668 0.01626 -2.08221 D16 -1.76637 0.02848 0.00000 0.10699 0.10511 -1.66126 D17 2.63745 0.02254 0.00000 0.15386 0.15291 2.79036 D18 0.19342 0.00834 0.00000 0.05327 0.05276 0.24618 D19 1.32101 0.01517 0.00000 0.00935 0.00827 1.32928 D20 -0.55835 0.00923 0.00000 0.05622 0.05607 -0.50229 D21 -3.00239 -0.00497 0.00000 -0.04436 -0.04408 -3.04647 D22 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D23 2.05616 0.00181 0.00000 0.03550 0.03404 2.09020 D24 -2.08331 -0.00210 0.00000 -0.02353 -0.02211 -2.10542 D25 2.08314 0.00211 0.00000 0.02363 0.02221 2.10535 D26 -2.14385 0.00391 0.00000 0.05911 0.05623 -2.08762 D27 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D28 -2.05608 -0.00181 0.00000 -0.03557 -0.03412 -2.09020 D29 0.00011 -0.00001 0.00000 -0.00010 -0.00009 0.00002 D30 2.14383 -0.00392 0.00000 -0.05912 -0.05625 2.08758 D31 1.76649 -0.02849 0.00000 -0.10701 -0.10513 1.66136 D32 -1.32085 -0.01518 0.00000 -0.00953 -0.00844 -1.32930 D33 -0.19307 -0.00835 0.00000 -0.05335 -0.05284 -0.24591 D34 3.00278 0.00496 0.00000 0.04412 0.04384 3.04662 D35 -2.63745 -0.02255 0.00000 -0.15383 -0.15288 -2.79033 D36 0.55839 -0.00923 0.00000 -0.05635 -0.05619 0.50220 D37 -1.78653 0.02760 0.00000 0.11377 0.11285 -1.67369 D38 0.00749 0.01484 0.00000 0.11014 0.11015 0.11764 D39 2.75786 0.01539 0.00000 0.15245 0.15119 2.90905 D40 1.30078 0.01432 0.00000 0.01638 0.01656 1.31733 D41 3.09480 0.00156 0.00000 0.01276 0.01386 3.10865 D42 -0.43802 0.00211 0.00000 0.05507 0.05490 -0.38312 Item Value Threshold Converged? Maximum Force 0.036925 0.000450 NO RMS Force 0.013755 0.000300 NO Maximum Displacement 0.206014 0.001800 NO RMS Displacement 0.066921 0.001200 NO Predicted change in Energy=-3.154554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.080201 3.836238 1.578451 2 6 0 -6.332759 2.521994 1.217571 3 6 0 -6.793135 1.564689 2.087022 4 6 0 -4.336746 0.899551 2.399711 5 6 0 -4.042300 1.901771 1.509122 6 6 0 -3.684220 3.187443 1.883412 7 1 0 -5.926786 4.595257 0.829700 8 1 0 -6.021288 2.202649 0.229411 9 1 0 -4.230331 1.717685 0.457355 10 1 0 -3.519416 3.413744 2.926012 11 1 0 -3.260009 3.873074 1.169103 12 1 0 -6.348785 4.179949 2.565925 13 1 0 -7.273442 0.672109 1.715490 14 1 0 -7.192803 1.867954 3.046163 15 1 0 -4.076361 1.024078 3.442946 16 1 0 -4.292364 -0.135153 2.095019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386094 0.000000 3 C 2.434514 1.372708 0.000000 4 C 3.512583 2.830874 2.563988 0.000000 5 C 2.810696 2.390791 2.831023 1.372696 0.000000 6 C 2.500932 2.810859 3.512854 2.434504 1.386098 7 H 1.077161 2.147947 3.393489 4.318728 3.356751 8 H 2.119433 1.084184 2.110323 3.040716 2.375833 9 H 3.027729 2.375930 3.040919 2.110312 1.084184 10 H 2.924387 3.410115 3.852291 2.695587 2.137065 11 H 2.849983 3.357016 4.319051 3.393464 2.147936 12 H 1.079527 2.137085 2.695623 3.851875 3.409810 13 H 3.384423 2.134218 1.079551 3.023917 3.463371 14 H 2.695590 2.123958 1.082430 3.084277 3.505612 15 H 3.924278 3.505336 3.084097 1.082426 2.123954 16 H 4.385790 3.463172 3.023803 1.079546 2.134213 6 7 8 9 10 6 C 0.000000 7 H 2.849799 0.000000 8 H 3.027776 2.468573 0.000000 9 H 2.119449 3.361105 1.869405 0.000000 10 H 1.079531 3.403811 3.872695 3.078357 0.000000 11 H 1.077164 2.783603 3.361250 2.468564 1.834395 12 H 2.924175 1.834405 3.078355 3.872552 2.953313 13 H 4.386072 4.241368 2.473636 3.454947 4.803607 14 H 3.924691 3.735464 3.068968 3.937099 3.987189 15 H 2.695565 4.796504 3.936824 3.068966 2.507570 16 H 3.384415 5.162282 3.454706 2.473621 3.725945 11 12 13 14 15 11 H 0.000000 12 H 3.403795 0.000000 13 H 5.162593 3.726014 0.000000 14 H 4.796950 2.507652 1.790877 0.000000 15 H 3.735448 3.986552 3.650934 3.252964 0.000000 16 H 4.241340 4.803200 3.111678 3.650981 1.790917 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 -1.249993 1.219541 0.196585 2 6 0 -1.195405 -0.007602 -0.445597 3 6 0 -1.282472 -1.214750 0.202122 4 6 0 1.281516 -1.215550 0.202145 5 6 0 1.195386 -0.008359 -0.445595 6 6 0 1.250939 1.218755 0.196567 7 1 0 -1.390943 2.129787 -0.361860 8 1 0 -0.934665 -0.013803 -1.497943 9 1 0 0.934740 -0.014389 -1.497965 10 1 0 1.477273 1.259753 1.251308 11 1 0 1.392660 2.128860 -0.361918 12 1 0 -1.476040 1.260726 1.251377 13 1 0 -1.556657 -2.108276 -0.338122 14 1 0 -1.627085 -1.242263 1.227860 15 1 0 1.625878 -1.243302 1.227957 16 1 0 1.555021 -2.109303 -0.338058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4561758 3.3822329 2.2256682 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 224.1241436353 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001896 0.000002 -0.000141 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. 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) = -231.544111682 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011274135 -0.017192255 -0.002040718 2 6 -0.041252362 0.021494348 0.000083038 3 6 -0.008058146 0.004394072 -0.003142481 4 6 0.009634915 -0.000411261 -0.000876246 5 6 0.045150250 -0.001904950 0.011076540 6 6 -0.017481060 -0.009420574 -0.005705239 7 1 0.005165347 -0.004054124 0.002869364 8 1 -0.016172120 0.006307623 0.004621185 9 1 0.015562814 -0.002284274 0.008662704 10 1 -0.001287902 -0.000469733 -0.004406653 11 1 -0.007009514 -0.000754856 0.001320972 12 1 0.001855376 -0.001323992 -0.004008410 13 1 0.015731934 -0.003437810 -0.000383508 14 1 0.010696428 -0.000553695 -0.000644110 15 1 -0.009051155 0.004791123 -0.003162557 16 1 -0.014758939 0.004820357 -0.004263881 ------------------------------------------------------------------- Cartesian Forces: Max 0.045150250 RMS 0.011997800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020419210 RMS 0.008793048 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 --- -0.23381 0.00629 0.01120 0.01808 0.01911 Eigenvalues --- 0.02131 0.03364 0.04288 0.05182 0.05630 Eigenvalues --- 0.05679 0.05733 0.06155 0.07315 0.07331 Eigenvalues --- 0.07784 0.07862 0.08096 0.08105 0.08184 Eigenvalues --- 0.08357 0.10085 0.12369 0.15604 0.15800 Eigenvalues --- 0.15908 0.17468 0.32074 0.34489 0.34514 Eigenvalues --- 0.34514 0.34516 0.34524 0.34526 0.34526 Eigenvalues --- 0.34552 0.34646 0.38667 0.39455 0.40807 Eigenvalues --- 0.41785 0.526591000.000001000.000001000.00000 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 R5 R13 1 0.58973 -0.53406 -0.17034 -0.17031 0.16868 R1 D35 D17 D20 D36 1 0.16867 -0.14881 0.14864 0.14151 -0.14149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05395 0.16867 -0.00093 -0.23381 2 R2 -0.57622 -0.53406 -0.00001 0.00629 3 R3 0.00401 -0.00483 -0.03693 0.01120 4 R4 0.00294 -0.00461 -0.00001 0.01808 5 R5 -0.05440 -0.17031 0.00001 0.01911 6 R6 -0.00004 0.02199 0.00986 0.02131 7 R7 0.57708 0.58973 0.00000 0.03364 8 R8 -0.00417 -0.00579 0.00000 0.04288 9 R9 -0.00307 -0.00204 -0.01761 0.05182 10 R10 -0.05440 -0.17034 0.00001 0.05630 11 R11 -0.00307 -0.00204 0.00001 0.05679 12 R12 -0.00417 -0.00579 -0.00110 0.05733 13 R13 0.05395 0.16868 -0.00169 0.06155 14 R14 -0.00004 0.02198 0.00367 0.07315 15 R15 0.00294 -0.00461 0.00003 0.07331 16 R16 0.00401 -0.00483 0.01029 0.07784 17 A1 0.11224 0.10639 -0.00001 0.07862 18 A2 -0.02030 -0.01570 0.00001 0.08096 19 A3 -0.01209 -0.02269 0.00000 0.08105 20 A4 0.03908 0.00233 -0.00390 0.08184 21 A5 0.00011 0.02195 -0.00759 0.08357 22 A6 -0.01958 -0.00669 0.00000 0.10085 23 A7 -0.00004 -0.05141 0.00000 0.12369 24 A8 -0.00935 0.03282 -0.02085 0.15604 25 A9 0.00935 0.01729 0.00007 0.15800 26 A10 -0.11142 -0.11620 0.00670 0.15908 27 A11 0.03417 0.03107 -0.00001 0.17468 28 A12 0.02436 0.03241 0.00994 0.32074 29 A13 -0.04002 -0.02261 -0.00895 0.34489 30 A14 -0.00161 0.00910 -0.00006 0.34514 31 A15 0.02856 0.01166 -0.00008 0.34514 32 A16 -0.11134 -0.11614 -0.00056 0.34516 33 A17 -0.00172 0.00901 -0.00063 0.34524 34 A18 -0.04012 -0.02265 -0.00012 0.34526 35 A19 0.02438 0.03243 -0.00017 0.34526 36 A20 0.03419 0.03105 -0.00716 0.34552 37 A21 0.02856 0.01167 0.00000 0.34646 38 A22 -0.00006 -0.05147 0.00000 0.38667 39 A23 0.00934 0.01729 0.01242 0.39455 40 A24 -0.00937 0.03286 0.00000 0.40807 41 A25 0.11233 0.10650 -0.01152 0.41785 42 A26 0.00000 0.02184 -0.06195 0.52659 43 A27 0.03898 0.00225 0.000001000.00000 44 A28 -0.01208 -0.02267 0.000001000.00000 45 A29 -0.02029 -0.01573 0.000001000.00000 46 A30 -0.01961 -0.00670 0.000001000.00000 47 D1 0.05854 0.06266 0.000001000.00000 48 D2 0.05808 0.07100 0.000001000.00000 49 D3 0.17041 0.12836 0.000001000.00000 50 D4 0.16995 0.13670 0.000001000.00000 51 D5 -0.00502 -0.02182 0.000001000.00000 52 D6 -0.00548 -0.01348 0.000001000.00000 53 D7 0.00001 0.00002 0.000001000.00000 54 D8 -0.01281 -0.00230 0.000001000.00000 55 D9 -0.00454 -0.00188 0.000001000.00000 56 D10 0.00458 0.00193 0.000001000.00000 57 D11 -0.00823 -0.00040 0.000001000.00000 58 D12 0.00004 0.00003 0.000001000.00000 59 D13 0.01278 0.00230 0.000001000.00000 60 D14 -0.00004 -0.00003 0.000001000.00000 61 D15 0.00824 0.00039 0.000001000.00000 62 D16 0.06015 0.05623 0.000001000.00000 63 D17 0.16971 0.14864 0.000001000.00000 64 D18 -0.00239 0.00436 0.000001000.00000 65 D19 0.05911 0.04909 0.000001000.00000 66 D20 0.16867 0.14151 0.000001000.00000 67 D21 -0.00343 -0.00277 0.000001000.00000 68 D22 -0.00001 -0.00003 0.000001000.00000 69 D23 -0.01336 -0.00524 0.000001000.00000 70 D24 -0.00242 0.00066 0.000001000.00000 71 D25 0.00236 -0.00073 0.000001000.00000 72 D26 -0.01098 -0.00593 0.000001000.00000 73 D27 -0.00005 -0.00003 0.000001000.00000 74 D28 0.01339 0.00522 0.000001000.00000 75 D29 0.00004 0.00002 0.000001000.00000 76 D30 0.01098 0.00592 0.000001000.00000 77 D31 -0.06034 -0.05639 0.000001000.00000 78 D32 -0.05890 -0.04907 0.000001000.00000 79 D33 0.00227 -0.00445 0.000001000.00000 80 D34 0.00372 0.00287 0.000001000.00000 81 D35 -0.16997 -0.14881 0.000001000.00000 82 D36 -0.16853 -0.14149 0.000001000.00000 83 D37 -0.05835 -0.06252 0.000001000.00000 84 D38 0.00513 0.02189 0.000001000.00000 85 D39 -0.17014 -0.12820 0.000001000.00000 86 D40 -0.05829 -0.07105 0.000001000.00000 87 D41 0.00518 0.01336 0.000001000.00000 88 D42 -0.17009 -0.13672 0.000001000.00000 RFO step: Lambda0=3.706293184D-06 Lambda=-4.23319113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.07398463 RMS(Int)= 0.00370324 Iteration 2 RMS(Cart)= 0.00421486 RMS(Int)= 0.00144350 Iteration 3 RMS(Cart)= 0.00001955 RMS(Int)= 0.00144342 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61934 -0.01930 0.00000 -0.00862 -0.00862 2.61072 R2 4.72608 0.01001 0.00000 -0.11093 -0.11067 4.61541 R3 2.03554 -0.00412 0.00000 -0.00564 -0.00564 2.02989 R4 2.04001 -0.00455 0.00000 -0.00845 -0.00845 2.03156 R5 2.59404 -0.00981 0.00000 0.00187 0.00187 2.59591 R6 2.04881 -0.01072 0.00000 -0.01232 -0.01232 2.03649 R7 4.84523 0.01166 0.00000 -0.13891 -0.13917 4.70606 R8 2.04006 -0.00402 0.00000 -0.00723 -0.00723 2.03283 R9 2.04550 -0.00468 0.00000 -0.01109 -0.01109 2.03441 R10 2.59402 -0.00980 0.00000 0.00188 0.00188 2.59590 R11 2.04549 -0.00467 0.00000 -0.01108 -0.01108 2.03441 R12 2.04005 -0.00402 0.00000 -0.00722 -0.00722 2.03282 R13 2.61935 -0.01930 0.00000 -0.00862 -0.00861 2.61073 R14 2.04881 -0.01071 0.00000 -0.01232 -0.01232 2.03650 R15 2.04002 -0.00455 0.00000 -0.00845 -0.00845 2.03156 R16 2.03554 -0.00412 0.00000 -0.00565 -0.00565 2.02990 A1 1.53112 0.01137 0.00000 0.05975 0.06217 1.59329 A2 2.10958 -0.00074 0.00000 0.00682 0.00698 2.11656 A3 2.08830 -0.00087 0.00000 -0.00493 -0.00435 2.08395 A4 1.70229 0.00250 0.00000 -0.02796 -0.02956 1.67273 A5 1.78177 -0.01422 0.00000 -0.04814 -0.04888 1.73289 A6 2.03412 0.00159 0.00000 0.00344 0.00238 2.03650 A7 2.16209 0.00820 0.00000 -0.02962 -0.03065 2.13144 A8 2.05356 -0.00488 0.00000 0.01005 0.00892 2.06248 A9 2.05807 -0.00446 0.00000 0.00853 0.00739 2.06547 A10 1.50761 0.01124 0.00000 0.06607 0.06831 1.57591 A11 2.10347 -0.00091 0.00000 0.01276 0.01333 2.11679 A12 2.08253 -0.00154 0.00000 0.00218 0.00321 2.08574 A13 1.82733 -0.00200 0.00000 -0.06504 -0.06728 1.76005 A14 1.89479 -0.01822 0.00000 -0.09874 -0.10002 1.79477 A15 1.95231 0.00688 0.00000 0.03792 0.03203 1.98434 A16 1.50773 0.01123 0.00000 0.06598 0.06822 1.57595 A17 1.89458 -0.01821 0.00000 -0.09865 -0.09994 1.79464 A18 1.82720 -0.00199 0.00000 -0.06497 -0.06720 1.76000 A19 2.08254 -0.00154 0.00000 0.00219 0.00321 2.08576 A20 2.10348 -0.00091 0.00000 0.01275 0.01331 2.11680 A21 1.95239 0.00688 0.00000 0.03788 0.03200 1.98439 A22 2.16209 0.00820 0.00000 -0.02960 -0.03063 2.13145 A23 2.05807 -0.00446 0.00000 0.00853 0.00740 2.06547 A24 2.05359 -0.00488 0.00000 0.01004 0.00891 2.06249 A25 1.53099 0.01138 0.00000 0.05983 0.06225 1.59324 A26 1.78200 -0.01423 0.00000 -0.04824 -0.04898 1.73303 A27 1.70248 0.00249 0.00000 -0.02804 -0.02964 1.67284 A28 2.08825 -0.00087 0.00000 -0.00493 -0.00435 2.08391 A29 2.10955 -0.00074 0.00000 0.00684 0.00700 2.11655 A30 2.03409 0.00160 0.00000 0.00346 0.00239 2.03649 D1 1.67376 -0.02042 0.00000 -0.12371 -0.12312 1.55064 D2 -1.31714 -0.01095 0.00000 -0.03727 -0.03718 -1.35432 D3 -2.90912 -0.01074 0.00000 -0.12034 -0.11949 -3.02861 D4 0.38316 -0.00127 0.00000 -0.03389 -0.03356 0.34961 D5 -0.11737 -0.01046 0.00000 -0.10206 -0.10207 -0.21944 D6 -3.10827 -0.00100 0.00000 -0.01561 -0.01613 -3.12441 D7 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D8 -2.09184 -0.00057 0.00000 -0.00467 -0.00399 -2.09583 D9 2.10909 0.00082 0.00000 0.01378 0.01346 2.12255 D10 -2.10916 -0.00082 0.00000 -0.01378 -0.01346 -2.12262 D11 2.08220 -0.00138 0.00000 -0.01842 -0.01743 2.06476 D12 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D13 2.09187 0.00056 0.00000 0.00461 0.00394 2.09581 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 -2.08221 0.00138 0.00000 0.01841 0.01742 -2.06479 D16 -1.66126 0.02039 0.00000 0.12096 0.12025 -1.54101 D17 2.79036 0.01613 0.00000 0.15632 0.15588 2.94624 D18 0.24618 0.00560 0.00000 0.04513 0.04466 0.29084 D19 1.32928 0.01087 0.00000 0.03441 0.03429 1.36357 D20 -0.50229 0.00661 0.00000 0.06978 0.06992 -0.43237 D21 -3.04647 -0.00392 0.00000 -0.04141 -0.04130 -3.08777 D22 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D23 2.09020 0.00013 0.00000 0.01369 0.01144 2.10164 D24 -2.10542 -0.00189 0.00000 -0.02554 -0.02365 -2.12907 D25 2.10535 0.00190 0.00000 0.02558 0.02367 2.12902 D26 -2.08762 0.00203 0.00000 0.03927 0.03512 -2.05250 D27 -0.00006 0.00000 0.00000 0.00004 0.00003 -0.00003 D28 -2.09020 -0.00014 0.00000 -0.01373 -0.01148 -2.10168 D29 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D30 2.08758 -0.00203 0.00000 -0.03927 -0.03512 2.05246 D31 1.66136 -0.02039 0.00000 -0.12099 -0.12029 1.54107 D32 -1.32930 -0.01087 0.00000 -0.03445 -0.03433 -1.36362 D33 -0.24591 -0.00561 0.00000 -0.04521 -0.04474 -0.29065 D34 3.04662 0.00391 0.00000 0.04134 0.04122 3.08784 D35 -2.79033 -0.01613 0.00000 -0.15633 -0.15588 -2.94621 D36 0.50220 -0.00661 0.00000 -0.06978 -0.06992 0.43228 D37 -1.67369 0.02041 0.00000 0.12368 0.12308 -1.55060 D38 0.11764 0.01045 0.00000 0.10196 0.10196 0.21960 D39 2.90905 0.01074 0.00000 0.12035 0.11950 3.02855 D40 1.31733 0.01094 0.00000 0.03723 0.03714 1.35448 D41 3.10865 0.00098 0.00000 0.01551 0.01602 3.12468 D42 -0.38312 0.00127 0.00000 0.03390 0.03356 -0.34955 Item Value Threshold Converged? Maximum Force 0.020419 0.000450 NO RMS Force 0.008793 0.000300 NO Maximum Displacement 0.264943 0.001800 NO RMS Displacement 0.074699 0.001200 NO Predicted change in Energy=-2.508022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.054617 3.818404 1.579503 2 6 0 -6.383921 2.536310 1.183986 3 6 0 -6.753767 1.566586 2.083925 4 6 0 -4.367956 0.920479 2.387658 5 6 0 -3.984603 1.886522 1.489422 6 6 0 -3.714761 3.184740 1.877329 7 1 0 -5.867232 4.593213 0.859497 8 1 0 -6.136797 2.234506 0.179394 9 1 0 -4.106313 1.684581 0.437864 10 1 0 -3.605199 3.411268 2.922521 11 1 0 -3.317840 3.902767 1.183971 12 1 0 -6.277628 4.135008 2.582386 13 1 0 -7.176224 0.632907 1.756879 14 1 0 -7.052601 1.852040 3.078007 15 1 0 -4.208772 1.081915 3.440076 16 1 0 -4.402712 -0.118211 2.109995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381535 0.000000 3 C 2.411211 1.373696 0.000000 4 C 3.449045 2.850237 2.490342 0.000000 5 C 2.832886 2.504444 2.850274 1.373692 0.000000 6 C 2.442368 2.832949 3.449154 2.411219 1.381541 7 H 1.074174 2.145486 3.383140 4.251127 3.356676 8 H 2.115608 1.077665 2.110452 3.119598 2.543463 9 H 3.106836 2.543548 3.119687 2.110451 1.077667 10 H 2.822961 3.392543 3.744272 2.659306 2.126634 11 H 2.766498 3.356793 4.251265 3.383143 2.145488 12 H 1.075056 2.126653 2.659316 3.744057 3.392378 13 H 3.381843 2.139835 1.075726 2.892568 3.439409 14 H 2.666097 2.121951 1.076562 2.924330 3.455056 15 H 3.789096 3.454921 2.924218 1.076561 2.121956 16 H 4.301994 3.439355 2.892521 1.075723 2.139832 6 7 8 9 10 6 C 0.000000 7 H 2.766389 0.000000 8 H 3.106797 2.469556 0.000000 9 H 2.115620 3.426186 2.119454 0.000000 10 H 1.075057 3.281746 3.913886 3.066934 0.000000 11 H 1.074176 2.661089 3.426192 2.469558 1.829400 12 H 2.822836 1.829405 3.066939 3.913844 2.789510 13 H 4.302103 4.266471 2.476689 3.502880 4.672284 14 H 3.789314 3.720338 3.063811 3.959673 3.786812 15 H 2.666102 4.662520 3.959519 3.063818 2.461310 16 H 3.381847 5.089801 3.502791 2.476677 3.708563 11 12 13 14 15 11 H 0.000000 12 H 3.281745 0.000000 13 H 5.089926 3.708591 0.000000 14 H 4.662757 2.461334 1.801930 0.000000 15 H 3.720347 3.786446 3.441008 2.968426 0.000000 16 H 4.266466 4.672080 2.895037 3.441054 1.801951 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 -1.220976 1.206975 0.202399 2 6 0 -1.252230 -0.002814 -0.463989 3 6 0 -1.245382 -1.204112 0.202251 4 6 0 1.244959 -1.204472 0.202282 5 6 0 1.252215 -0.003193 -0.463981 6 6 0 1.221391 1.206632 0.202372 7 1 0 -1.330151 2.136708 -0.324410 8 1 0 -1.059689 -0.004737 -1.524313 9 1 0 1.059766 -0.005079 -1.524324 10 1 0 1.395049 1.229480 1.263064 11 1 0 1.330938 2.136306 -0.324469 12 1 0 -1.394461 1.229876 1.263118 13 1 0 -1.447884 -2.128115 -0.309998 14 1 0 -1.484507 -1.229783 1.251606 15 1 0 1.483919 -1.230199 1.251672 16 1 0 1.447153 -2.128552 -0.309942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4811884 3.4230397 2.2638215 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 224.9455135922 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001288 0.000000 -0.000097 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.568898078 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013658368 -0.012683161 -0.004996937 2 6 -0.025519840 0.014616514 0.009515593 3 6 0.001635471 -0.001620217 -0.004412666 4 6 -0.001152737 -0.000866980 -0.004763621 5 6 0.026379893 0.000562626 0.016117941 6 6 -0.016544210 -0.004516433 -0.008841397 7 1 0.001920099 -0.002077920 0.001115645 8 1 -0.010156209 0.003354347 0.000606342 9 1 0.010006518 -0.002105827 0.003175696 10 1 -0.000346052 0.000839452 -0.001387241 11 1 -0.002903043 -0.000772154 0.000501984 12 1 0.001019925 0.000466697 -0.001215154 13 1 0.009279552 -0.001477295 -0.001387348 14 1 0.006054107 -0.000001865 0.000504434 15 1 -0.005170622 0.003036652 -0.000926938 16 1 -0.008161219 0.003245565 -0.003606334 ------------------------------------------------------------------- Cartesian Forces: Max 0.026379893 RMS 0.008181753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013914770 RMS 0.005616060 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 --- -0.23306 0.00609 0.01452 0.01762 0.01952 Eigenvalues --- 0.02315 0.03578 0.04486 0.05564 0.05725 Eigenvalues --- 0.05773 0.05971 0.06460 0.07322 0.07493 Eigenvalues --- 0.07740 0.07788 0.07877 0.08003 0.08432 Eigenvalues --- 0.08595 0.09669 0.12962 0.15508 0.15519 Eigenvalues --- 0.15740 0.17634 0.31990 0.34501 0.34514 Eigenvalues --- 0.34514 0.34518 0.34524 0.34526 0.34526 Eigenvalues --- 0.34547 0.34646 0.38687 0.39388 0.40730 Eigenvalues --- 0.41806 0.520871000.000001000.000001000.00000 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 R5 R13 1 0.59436 -0.53388 -0.17035 -0.17031 0.16835 R1 D35 D17 D20 D36 1 0.16834 -0.14567 0.14551 0.14160 -0.14159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16834 -0.00184 -0.23306 2 R2 -0.57624 -0.53388 0.00000 0.00609 3 R3 0.00406 -0.00483 -0.02756 0.01452 4 R4 0.00298 -0.00456 0.00000 0.01762 5 R5 -0.05419 -0.17031 0.00001 0.01952 6 R6 -0.00002 0.02209 0.01436 0.02315 7 R7 0.57627 0.59436 0.00000 0.03578 8 R8 -0.00413 -0.00575 0.00000 0.04486 9 R9 -0.00304 -0.00194 -0.01289 0.05564 10 R10 -0.05418 -0.17035 0.00751 0.05725 11 R11 -0.00304 -0.00194 0.00001 0.05773 12 R12 -0.00412 -0.00575 -0.00001 0.05971 13 R13 0.05405 0.16835 0.00096 0.06460 14 R14 -0.00002 0.02208 0.00304 0.07322 15 R15 0.00299 -0.00456 0.00000 0.07493 16 R16 0.00407 -0.00483 0.00000 0.07740 17 A1 0.11064 0.10453 -0.00452 0.07788 18 A2 -0.02108 -0.01622 0.00000 0.07877 19 A3 -0.01041 -0.02102 -0.00088 0.08003 20 A4 0.03833 0.00206 -0.00145 0.08432 21 A5 0.00191 0.02375 0.00102 0.08595 22 A6 -0.01795 -0.00552 0.00000 0.09669 23 A7 -0.00003 -0.04982 0.00000 0.12962 24 A8 -0.00946 0.03110 0.00048 0.15508 25 A9 0.00948 0.01699 0.00702 0.15519 26 A10 -0.11017 -0.11040 0.00882 0.15740 27 A11 0.03037 0.02603 0.00000 0.17634 28 A12 0.01739 0.02542 0.01000 0.31990 29 A13 -0.03850 -0.02324 -0.00267 0.34501 30 A14 -0.00241 0.00891 -0.00002 0.34514 31 A15 0.02339 0.00812 -0.00005 0.34514 32 A16 -0.11007 -0.11032 -0.00037 0.34518 33 A17 -0.00253 0.00881 -0.00055 0.34524 34 A18 -0.03861 -0.02329 -0.00006 0.34526 35 A19 0.01741 0.02544 -0.00017 0.34526 36 A20 0.03039 0.02601 -0.00323 0.34547 37 A21 0.02339 0.00812 0.00000 0.34646 38 A22 -0.00005 -0.04988 0.00001 0.38687 39 A23 0.00945 0.01698 0.00701 0.39388 40 A24 -0.00949 0.03114 0.00000 0.40730 41 A25 0.11074 0.10465 -0.00594 0.41806 42 A26 0.00180 0.02364 -0.03492 0.52087 43 A27 0.03822 0.00198 0.000001000.00000 44 A28 -0.01040 -0.02100 0.000001000.00000 45 A29 -0.02106 -0.01623 0.000001000.00000 46 A30 -0.01797 -0.00553 0.000001000.00000 47 D1 0.06062 0.06646 0.000001000.00000 48 D2 0.05945 0.07216 0.000001000.00000 49 D3 0.17157 0.13155 0.000001000.00000 50 D4 0.17040 0.13726 0.000001000.00000 51 D5 -0.00427 -0.01869 0.000001000.00000 52 D6 -0.00545 -0.01298 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 -0.01199 -0.00256 0.000001000.00000 55 D9 -0.00299 -0.00216 0.000001000.00000 56 D10 0.00303 0.00220 0.000001000.00000 57 D11 -0.00896 -0.00038 0.000001000.00000 58 D12 0.00004 0.00002 0.000001000.00000 59 D13 0.01196 0.00256 0.000001000.00000 60 D14 -0.00003 -0.00002 0.000001000.00000 61 D15 0.00897 0.00038 0.000001000.00000 62 D16 0.06144 0.05292 0.000001000.00000 63 D17 0.17125 0.14551 0.000001000.00000 64 D18 -0.00332 0.00241 0.000001000.00000 65 D19 0.06016 0.04901 0.000001000.00000 66 D20 0.16996 0.14160 0.000001000.00000 67 D21 -0.00460 -0.00149 0.000001000.00000 68 D22 -0.00001 -0.00003 0.000001000.00000 69 D23 -0.01172 -0.00193 0.000001000.00000 70 D24 -0.00112 0.00147 0.000001000.00000 71 D25 0.00108 -0.00153 0.000001000.00000 72 D26 -0.01064 -0.00343 0.000001000.00000 73 D27 -0.00004 -0.00003 0.000001000.00000 74 D28 0.01176 0.00191 0.000001000.00000 75 D29 0.00004 0.00001 0.000001000.00000 76 D30 0.01064 0.00341 0.000001000.00000 77 D31 -0.06163 -0.05307 0.000001000.00000 78 D32 -0.05994 -0.04899 0.000001000.00000 79 D33 0.00320 -0.00250 0.000001000.00000 80 D34 0.00489 0.00158 0.000001000.00000 81 D35 -0.17150 -0.14567 0.000001000.00000 82 D36 -0.16982 -0.14159 0.000001000.00000 83 D37 -0.06043 -0.06632 0.000001000.00000 84 D38 0.00439 0.01876 0.000001000.00000 85 D39 -0.17131 -0.13140 0.000001000.00000 86 D40 -0.05966 -0.07221 0.000001000.00000 87 D41 0.00516 0.01287 0.000001000.00000 88 D42 -0.17054 -0.13729 0.000001000.00000 RFO step: Lambda0=1.459192192D-05 Lambda=-2.82046622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06560124 RMS(Int)= 0.00218995 Iteration 2 RMS(Cart)= 0.00300704 RMS(Int)= 0.00068975 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00068974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.01074 0.00000 -0.00414 -0.00414 2.60659 R2 4.61541 0.00129 0.00000 -0.15772 -0.15763 4.45778 R3 2.02989 -0.00191 0.00000 -0.00287 -0.00287 2.02702 R4 2.03156 -0.00121 0.00000 -0.00126 -0.00126 2.03030 R5 2.59591 -0.00584 0.00000 -0.00367 -0.00367 2.59224 R6 2.03649 -0.00383 0.00000 -0.00095 -0.00095 2.03554 R7 4.70606 0.00091 0.00000 -0.16654 -0.16664 4.53943 R8 2.03283 -0.00194 0.00000 -0.00423 -0.00423 2.02860 R9 2.03441 -0.00122 0.00000 -0.00277 -0.00277 2.03164 R10 2.59590 -0.00584 0.00000 -0.00367 -0.00368 2.59222 R11 2.03441 -0.00122 0.00000 -0.00277 -0.00277 2.03163 R12 2.03282 -0.00194 0.00000 -0.00423 -0.00423 2.02859 R13 2.61073 -0.01075 0.00000 -0.00415 -0.00414 2.60659 R14 2.03650 -0.00383 0.00000 -0.00096 -0.00096 2.03554 R15 2.03156 -0.00121 0.00000 -0.00126 -0.00126 2.03030 R16 2.02990 -0.00191 0.00000 -0.00288 -0.00288 2.02702 A1 1.59329 0.00752 0.00000 0.05627 0.05632 1.64961 A2 2.11656 -0.00087 0.00000 -0.00102 -0.00149 2.11507 A3 2.08395 0.00014 0.00000 0.00025 0.00106 2.08500 A4 1.67273 0.00274 0.00000 -0.00078 -0.00095 1.67178 A5 1.73289 -0.00987 0.00000 -0.04999 -0.05013 1.68276 A6 2.03650 0.00050 0.00000 -0.00157 -0.00195 2.03455 A7 2.13144 0.00735 0.00000 -0.00456 -0.00501 2.12643 A8 2.06248 -0.00432 0.00000 -0.00224 -0.00267 2.05981 A9 2.06547 -0.00411 0.00000 -0.00424 -0.00467 2.06080 A10 1.57591 0.00756 0.00000 0.05828 0.05835 1.63426 A11 2.11679 -0.00106 0.00000 -0.00056 -0.00026 2.11654 A12 2.08574 -0.00038 0.00000 0.00259 0.00373 2.08947 A13 1.76005 -0.00066 0.00000 -0.03530 -0.03564 1.72441 A14 1.79477 -0.01242 0.00000 -0.08444 -0.08474 1.71003 A15 1.98434 0.00365 0.00000 0.02420 0.02131 2.00566 A16 1.57595 0.00755 0.00000 0.05825 0.05831 1.63425 A17 1.79464 -0.01241 0.00000 -0.08438 -0.08468 1.70996 A18 1.76000 -0.00066 0.00000 -0.03525 -0.03560 1.72440 A19 2.08576 -0.00038 0.00000 0.00258 0.00372 2.08948 A20 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11653 A21 1.98439 0.00365 0.00000 0.02418 0.02129 2.00568 A22 2.13145 0.00735 0.00000 -0.00456 -0.00502 2.12644 A23 2.06547 -0.00411 0.00000 -0.00424 -0.00467 2.06080 A24 2.06249 -0.00432 0.00000 -0.00223 -0.00266 2.05983 A25 1.59324 0.00753 0.00000 0.05631 0.05637 1.64960 A26 1.73303 -0.00988 0.00000 -0.05006 -0.05020 1.68283 A27 1.67284 0.00274 0.00000 -0.00084 -0.00101 1.67183 A28 2.08391 0.00014 0.00000 0.00027 0.00108 2.08498 A29 2.11655 -0.00087 0.00000 -0.00102 -0.00149 2.11506 A30 2.03649 0.00050 0.00000 -0.00156 -0.00194 2.03454 D1 1.55064 -0.01391 0.00000 -0.10405 -0.10407 1.44657 D2 -1.35432 -0.00799 0.00000 -0.04949 -0.04949 -1.40381 D3 -3.02861 -0.00615 0.00000 -0.07043 -0.07043 -3.09904 D4 0.34961 -0.00023 0.00000 -0.01587 -0.01584 0.33377 D5 -0.21944 -0.00688 0.00000 -0.07891 -0.07901 -0.29845 D6 -3.12441 -0.00096 0.00000 -0.02435 -0.02442 3.13436 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 -2.09583 -0.00047 0.00000 -0.00561 -0.00478 -2.10062 D9 2.12255 0.00037 0.00000 0.00644 0.00690 2.12945 D10 -2.12262 -0.00037 0.00000 -0.00643 -0.00689 -2.12951 D11 2.06476 -0.00084 0.00000 -0.01204 -0.01167 2.05309 D12 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D13 2.09581 0.00047 0.00000 0.00559 0.00476 2.10057 D14 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D15 -2.06479 0.00084 0.00000 0.01203 0.01166 -2.05313 D16 -1.54101 0.01381 0.00000 0.10296 0.10294 -1.43807 D17 2.94624 0.01002 0.00000 0.10826 0.10835 3.05459 D18 0.29084 0.00379 0.00000 0.03967 0.03956 0.33040 D19 1.36357 0.00785 0.00000 0.04857 0.04858 1.41215 D20 -0.43237 0.00406 0.00000 0.05387 0.05400 -0.37838 D21 -3.08777 -0.00217 0.00000 -0.01472 -0.01479 -3.10256 D22 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D23 2.10164 -0.00011 0.00000 0.00644 0.00488 2.10652 D24 -2.12907 -0.00056 0.00000 -0.00833 -0.00760 -2.13667 D25 2.12902 0.00056 0.00000 0.00834 0.00760 2.13662 D26 -2.05250 0.00045 0.00000 0.01478 0.01249 -2.04002 D27 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D28 -2.10168 0.00011 0.00000 -0.00646 -0.00490 -2.10657 D29 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 D30 2.05246 -0.00045 0.00000 -0.01479 -0.01249 2.03997 D31 1.54107 -0.01381 0.00000 -0.10299 -0.10296 1.43811 D32 -1.36362 -0.00785 0.00000 -0.04858 -0.04859 -1.41221 D33 -0.29065 -0.00379 0.00000 -0.03974 -0.03963 -0.33028 D34 3.08784 0.00217 0.00000 0.01466 0.01474 3.10258 D35 -2.94621 -0.01002 0.00000 -0.10825 -0.10835 -3.05456 D36 0.43228 -0.00406 0.00000 -0.05385 -0.05398 0.37830 D37 -1.55060 0.01391 0.00000 0.10403 0.10405 -1.44655 D38 0.21960 0.00687 0.00000 0.07883 0.07893 0.29853 D39 3.02855 0.00616 0.00000 0.07045 0.07045 3.09900 D40 1.35448 0.00798 0.00000 0.04945 0.04945 1.40393 D41 3.12468 0.00095 0.00000 0.02425 0.02433 -3.13418 D42 -0.34955 0.00023 0.00000 0.01587 0.01585 -0.33371 Item Value Threshold Converged? Maximum Force 0.013915 0.000450 NO RMS Force 0.005616 0.000300 NO Maximum Displacement 0.245859 0.001800 NO RMS Displacement 0.065672 0.001200 NO Predicted change in Energy=-1.475356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.015279 3.804039 1.581852 2 6 0 -6.417922 2.547300 1.180503 3 6 0 -6.710160 1.557999 2.084707 4 6 0 -4.408839 0.934733 2.377694 5 6 0 -3.949921 1.878866 1.494690 6 6 0 -3.755347 3.191973 1.869516 7 1 0 -5.826647 4.581426 0.867236 8 1 0 -6.241862 2.262480 0.156708 9 1 0 -3.999330 1.655075 0.442191 10 1 0 -3.695555 3.440289 2.913103 11 1 0 -3.359473 3.913204 1.181259 12 1 0 -6.185568 4.114655 2.596163 13 1 0 -7.098089 0.609031 1.766360 14 1 0 -6.926014 1.816040 3.105811 15 1 0 -4.338875 1.115397 3.435188 16 1 0 -4.482062 -0.099472 2.099431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379346 0.000000 3 C 2.404251 1.371753 0.000000 4 C 3.383331 2.840783 2.402162 0.000000 5 C 2.824817 2.576149 2.840774 1.371746 0.000000 6 C 2.358955 2.824826 3.383356 2.404252 1.379349 7 H 1.072654 2.141356 3.376972 4.194047 3.349571 8 H 2.111583 1.077161 2.105416 3.171066 2.681483 9 H 3.159260 2.681559 3.171102 2.105412 1.077162 10 H 2.699196 3.348224 3.649260 2.659558 2.124768 11 H 2.688066 3.349597 4.194081 3.376968 2.141355 12 H 1.074387 2.124778 2.659563 3.649164 3.348151 13 H 3.378550 2.136058 1.073487 2.777027 3.405473 14 H 2.665339 2.121251 1.075095 2.764602 3.384787 15 H 3.670692 3.384728 2.764542 1.075095 2.121250 16 H 4.225641 3.405493 2.777021 1.073486 2.136049 6 7 8 9 10 6 C 0.000000 7 H 2.688016 0.000000 8 H 3.159181 2.460643 0.000000 9 H 2.111596 3.476101 2.340811 0.000000 10 H 1.074388 3.166910 3.933017 3.063441 0.000000 11 H 1.072655 2.575283 3.476027 2.460647 1.826440 12 H 2.699136 1.826442 3.063440 3.933035 2.599112 13 H 4.225655 4.266721 2.461300 3.528447 4.572557 14 H 3.670796 3.723867 3.060160 3.960588 3.620937 15 H 2.665333 4.563025 3.960504 3.060159 2.468107 16 H 3.378548 5.023646 3.528439 2.461282 3.716257 11 12 13 14 15 11 H 0.000000 12 H 3.166915 0.000000 13 H 5.023660 3.716271 0.000000 14 H 4.563136 2.468123 1.811245 0.000000 15 H 3.723862 3.620744 3.264147 2.700495 0.000000 16 H 4.266710 4.572476 2.730661 3.264182 1.811258 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 -1.179421 1.203328 0.200464 2 6 0 -1.288080 -0.001946 -0.461428 3 6 0 -1.201140 -1.200824 0.199509 4 6 0 1.201022 -1.200922 0.199540 5 6 0 1.288069 -0.002073 -0.461422 6 6 0 1.179533 1.203234 0.200440 7 1 0 -1.287525 2.134763 -0.320430 8 1 0 -1.170368 -0.003649 -1.532137 9 1 0 1.170442 -0.003797 -1.532140 10 1 0 1.299658 1.232714 1.267684 11 1 0 1.287758 2.134639 -0.320483 12 1 0 -1.299454 1.232802 1.267718 13 1 0 -1.365424 -2.131235 -0.310120 14 1 0 -1.350356 -1.234792 1.263657 15 1 0 1.350139 -1.234874 1.263702 16 1 0 1.365237 -2.131355 -0.310068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4942092 3.5246848 2.3118196 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 226.2797533391 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= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000146 0.000000 -0.000057 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. 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) = -231.583784237 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 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 0.015137162 -0.008726052 -0.003573360 2 6 -0.017435443 0.009175104 0.008341908 3 6 0.005404608 -0.003182906 -0.003052923 4 6 -0.005393637 -0.000261168 -0.004424632 5 6 0.017192751 -0.000198511 0.012746353 6 6 -0.016147276 -0.000259076 -0.007555712 7 1 -0.000153192 -0.000588360 0.000274783 8 1 -0.007704334 0.002609606 0.000254919 9 1 0.007670764 -0.001553496 0.002213198 10 1 0.000559957 0.000719249 -0.000800342 11 1 -0.000230830 -0.000567053 0.000264800 12 1 0.000070379 0.000850819 -0.000862637 13 1 0.004604434 -0.000796621 -0.001157985 14 1 0.003000085 -0.000131748 0.000146873 15 1 -0.002603141 0.001384678 -0.000567031 16 1 -0.003972285 0.001525535 -0.002248214 ------------------------------------------------------------------- Cartesian Forces: Max 0.017435443 RMS 0.006207874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010180045 RMS 0.003824825 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 --- -0.23264 0.00600 0.01392 0.01693 0.01971 Eigenvalues --- 0.02314 0.03720 0.04735 0.05518 0.05789 Eigenvalues --- 0.05896 0.06100 0.06583 0.07163 0.07454 Eigenvalues --- 0.07736 0.07894 0.07897 0.07945 0.08680 Eigenvalues --- 0.08845 0.09243 0.13626 0.15298 0.15334 Eigenvalues --- 0.15705 0.17994 0.31827 0.34503 0.34514 Eigenvalues --- 0.34514 0.34518 0.34525 0.34526 0.34526 Eigenvalues --- 0.34549 0.34646 0.38643 0.39286 0.40694 Eigenvalues --- 0.41799 0.517661000.000001000.000001000.00000 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 R5 R13 1 0.59563 -0.53874 -0.17003 -0.17000 0.16808 R1 D35 D17 D20 D36 1 0.16806 -0.14458 0.14442 0.14135 -0.14134 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.16806 -0.00019 -0.23264 2 R2 -0.57668 -0.53874 0.00000 0.00600 3 R3 0.00422 -0.00484 -0.02287 0.01392 4 R4 0.00313 -0.00458 0.00000 0.01693 5 R5 -0.05379 -0.17000 0.00001 0.01971 6 R6 0.00009 0.02213 0.00950 0.02314 7 R7 0.57760 0.59563 0.00000 0.03720 8 R8 -0.00398 -0.00577 0.00000 0.04735 9 R9 -0.00291 -0.00196 -0.00373 0.05518 10 R10 -0.05377 -0.17003 -0.00001 0.05789 11 R11 -0.00291 -0.00196 0.00925 0.05896 12 R12 -0.00398 -0.00577 -0.00001 0.06100 13 R13 0.05429 0.16808 0.00088 0.06583 14 R14 0.00009 0.02212 -0.00227 0.07163 15 R15 0.00313 -0.00458 0.00000 0.07454 16 R16 0.00422 -0.00484 0.00000 0.07736 17 A1 0.10907 0.10492 -0.00076 0.07894 18 A2 -0.02442 -0.01859 -0.00001 0.07897 19 A3 -0.00934 -0.02002 0.00059 0.07945 20 A4 0.03979 0.00292 -0.00062 0.08680 21 A5 0.00265 0.02267 0.00043 0.08845 22 A6 -0.01721 -0.00531 0.00000 0.09243 23 A7 0.00021 -0.04839 0.00000 0.13626 24 A8 -0.00913 0.03005 0.00006 0.15298 25 A9 0.00918 0.01618 0.00286 0.15334 26 A10 -0.11057 -0.10455 -0.00695 0.15705 27 A11 0.02928 0.02381 0.00000 0.17994 28 A12 0.01221 0.02083 0.00761 0.31827 29 A13 -0.03871 -0.02668 -0.00089 0.34503 30 A14 -0.00078 0.00776 -0.00002 0.34514 31 A15 0.01979 0.00621 -0.00002 0.34514 32 A16 -0.11047 -0.10447 -0.00028 0.34518 33 A17 -0.00090 0.00767 -0.00004 0.34525 34 A18 -0.03883 -0.02673 -0.00003 0.34526 35 A19 0.01223 0.02085 -0.00003 0.34526 36 A20 0.02931 0.02380 -0.00122 0.34549 37 A21 0.01977 0.00621 0.00000 0.34646 38 A22 0.00018 -0.04846 0.00000 0.38643 39 A23 0.00915 0.01617 0.00652 0.39286 40 A24 -0.00917 0.03009 0.00000 0.40694 41 A25 0.10917 0.10505 -0.00214 0.41799 42 A26 0.00253 0.02256 -0.02009 0.51766 43 A27 0.03967 0.00284 0.000001000.00000 44 A28 -0.00932 -0.01999 0.000001000.00000 45 A29 -0.02440 -0.01860 0.000001000.00000 46 A30 -0.01723 -0.00532 0.000001000.00000 47 D1 0.06195 0.06505 0.000001000.00000 48 D2 0.05946 0.07033 0.000001000.00000 49 D3 0.17297 0.13092 0.000001000.00000 50 D4 0.17048 0.13620 0.000001000.00000 51 D5 -0.00352 -0.01935 0.000001000.00000 52 D6 -0.00601 -0.01407 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.01019 -0.00173 0.000001000.00000 55 D9 -0.00017 -0.00072 0.000001000.00000 56 D10 0.00020 0.00075 0.000001000.00000 57 D11 -0.00998 -0.00099 0.000001000.00000 58 D12 0.00003 0.00002 0.000001000.00000 59 D13 0.01016 0.00172 0.000001000.00000 60 D14 -0.00003 -0.00002 0.000001000.00000 61 D15 0.00999 0.00099 0.000001000.00000 62 D16 0.05921 0.05099 0.000001000.00000 63 D17 0.16965 0.14442 0.000001000.00000 64 D18 -0.00529 0.00158 0.000001000.00000 65 D19 0.05877 0.04792 0.000001000.00000 66 D20 0.16922 0.14135 0.000001000.00000 67 D21 -0.00573 -0.00149 0.000001000.00000 68 D22 0.00000 -0.00003 0.000001000.00000 69 D23 -0.00980 0.00153 0.000001000.00000 70 D24 0.00137 0.00356 0.000001000.00000 71 D25 -0.00141 -0.00361 0.000001000.00000 72 D26 -0.01121 -0.00206 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 0.00984 -0.00155 0.000001000.00000 75 D29 0.00003 0.00001 0.000001000.00000 76 D30 0.01121 0.00204 0.000001000.00000 77 D31 -0.05939 -0.05114 0.000001000.00000 78 D32 -0.05856 -0.04789 0.000001000.00000 79 D33 0.00518 -0.00166 0.000001000.00000 80 D34 0.00601 0.00158 0.000001000.00000 81 D35 -0.16990 -0.14458 0.000001000.00000 82 D36 -0.16907 -0.14134 0.000001000.00000 83 D37 -0.06177 -0.06493 0.000001000.00000 84 D38 0.00363 0.01942 0.000001000.00000 85 D39 -0.17271 -0.13077 0.000001000.00000 86 D40 -0.05967 -0.07038 0.000001000.00000 87 D41 0.00573 0.01396 0.000001000.00000 88 D42 -0.17062 -0.13622 0.000001000.00000 RFO step: Lambda0=1.590783112D-07 Lambda=-2.01420923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06182503 RMS(Int)= 0.00195392 Iteration 2 RMS(Cart)= 0.00281330 RMS(Int)= 0.00046450 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60659 -0.00468 0.00000 0.00122 0.00122 2.60781 R2 4.45778 -0.00193 0.00000 -0.16966 -0.16963 4.28814 R3 2.02702 -0.00064 0.00000 -0.00049 -0.00049 2.02653 R4 2.03030 -0.00058 0.00000 -0.00054 -0.00054 2.02976 R5 2.59224 -0.00256 0.00000 0.00111 0.00110 2.59334 R6 2.03554 -0.00219 0.00000 0.00046 0.00046 2.03600 R7 4.53943 -0.00112 0.00000 -0.17744 -0.17746 4.36196 R8 2.02860 -0.00062 0.00000 -0.00140 -0.00140 2.02719 R9 2.03164 -0.00049 0.00000 -0.00136 -0.00136 2.03027 R10 2.59222 -0.00255 0.00000 0.00112 0.00112 2.59334 R11 2.03163 -0.00049 0.00000 -0.00136 -0.00136 2.03027 R12 2.02859 -0.00062 0.00000 -0.00140 -0.00140 2.02719 R13 2.60659 -0.00468 0.00000 0.00121 0.00122 2.60781 R14 2.03554 -0.00219 0.00000 0.00046 0.00046 2.03600 R15 2.03030 -0.00058 0.00000 -0.00054 -0.00054 2.02976 R16 2.02702 -0.00064 0.00000 -0.00049 -0.00049 2.02653 A1 1.64961 0.00528 0.00000 0.05466 0.05422 1.70383 A2 2.11507 -0.00090 0.00000 -0.00382 -0.00495 2.11012 A3 2.08500 0.00025 0.00000 -0.00040 0.00025 2.08526 A4 1.67178 0.00310 0.00000 0.01791 0.01799 1.68977 A5 1.68276 -0.00688 0.00000 -0.04611 -0.04602 1.63675 A6 2.03455 0.00006 0.00000 -0.00526 -0.00522 2.02932 A7 2.12643 0.00480 0.00000 -0.00286 -0.00323 2.12320 A8 2.05981 -0.00305 0.00000 -0.00454 -0.00473 2.05509 A9 2.06080 -0.00261 0.00000 -0.00293 -0.00316 2.05764 A10 1.63426 0.00506 0.00000 0.05643 0.05599 1.69025 A11 2.11654 -0.00083 0.00000 -0.00299 -0.00313 2.11341 A12 2.08947 0.00000 0.00000 0.00133 0.00247 2.09195 A13 1.72441 0.00084 0.00000 -0.01055 -0.01053 1.71388 A14 1.71003 -0.00849 0.00000 -0.07375 -0.07368 1.63634 A15 2.00566 0.00170 0.00000 0.01126 0.01008 2.01574 A16 1.63425 0.00506 0.00000 0.05641 0.05597 1.69023 A17 1.70996 -0.00849 0.00000 -0.07371 -0.07364 1.63632 A18 1.72440 0.00084 0.00000 -0.01053 -0.01051 1.71390 A19 2.08948 0.00000 0.00000 0.00132 0.00247 2.09195 A20 2.11653 -0.00083 0.00000 -0.00298 -0.00313 2.11340 A21 2.00568 0.00170 0.00000 0.01125 0.01007 2.01575 A22 2.12644 0.00480 0.00000 -0.00286 -0.00323 2.12320 A23 2.06080 -0.00261 0.00000 -0.00293 -0.00316 2.05764 A24 2.05983 -0.00305 0.00000 -0.00454 -0.00473 2.05510 A25 1.64960 0.00528 0.00000 0.05468 0.05424 1.70384 A26 1.68283 -0.00688 0.00000 -0.04616 -0.04607 1.63676 A27 1.67183 0.00310 0.00000 0.01788 0.01796 1.68979 A28 2.08498 0.00026 0.00000 -0.00039 0.00027 2.08525 A29 2.11506 -0.00090 0.00000 -0.00381 -0.00495 2.11012 A30 2.03454 0.00006 0.00000 -0.00525 -0.00522 2.02932 D1 1.44657 -0.01012 0.00000 -0.10130 -0.10140 1.34517 D2 -1.40381 -0.00626 0.00000 -0.06021 -0.06024 -1.46405 D3 -3.09904 -0.00331 0.00000 -0.04653 -0.04671 3.13744 D4 0.33377 0.00055 0.00000 -0.00544 -0.00555 0.32822 D5 -0.29845 -0.00527 0.00000 -0.07973 -0.07978 -0.37823 D6 3.13436 -0.00141 0.00000 -0.03864 -0.03862 3.09573 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 -2.10062 -0.00011 0.00000 -0.00199 -0.00117 -2.10179 D9 2.12945 0.00046 0.00000 0.00816 0.00917 2.13862 D10 -2.12951 -0.00046 0.00000 -0.00815 -0.00916 -2.13867 D11 2.05309 -0.00057 0.00000 -0.01014 -0.01034 2.04275 D12 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D13 2.10057 0.00011 0.00000 0.00198 0.00117 2.10174 D14 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D15 -2.05313 0.00057 0.00000 0.01014 0.01034 -2.04280 D16 -1.43807 0.01018 0.00000 0.10024 0.10032 -1.33776 D17 3.05459 0.00613 0.00000 0.07745 0.07759 3.13218 D18 0.33040 0.00330 0.00000 0.04811 0.04812 0.37852 D19 1.41215 0.00625 0.00000 0.05887 0.05885 1.47099 D20 -0.37838 0.00219 0.00000 0.03608 0.03612 -0.34225 D21 -3.10256 -0.00063 0.00000 0.00674 0.00665 -3.09591 D22 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D23 2.10652 -0.00031 0.00000 0.00109 -0.00010 2.10643 D24 -2.13667 -0.00042 0.00000 -0.00773 -0.00785 -2.14451 D25 2.13662 0.00042 0.00000 0.00773 0.00784 2.14447 D26 -2.04002 0.00011 0.00000 0.00882 0.00775 -2.03227 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 -2.10657 0.00032 0.00000 -0.00109 0.00010 -2.10648 D29 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D30 2.03997 -0.00011 0.00000 -0.00883 -0.00775 2.03222 D31 1.43811 -0.01018 0.00000 -0.10025 -0.10033 1.33778 D32 -1.41221 -0.00624 0.00000 -0.05886 -0.05884 -1.47105 D33 -0.33028 -0.00330 0.00000 -0.04816 -0.04817 -0.37846 D34 3.10258 0.00063 0.00000 -0.00677 -0.00668 3.09589 D35 -3.05456 -0.00613 0.00000 -0.07745 -0.07759 -3.13215 D36 0.37830 -0.00219 0.00000 -0.03606 -0.03610 0.34220 D37 -1.44655 0.01012 0.00000 0.10130 0.10140 -1.34516 D38 0.29853 0.00527 0.00000 0.07969 0.07974 0.37827 D39 3.09900 0.00331 0.00000 0.04656 0.04674 -3.13745 D40 1.40393 0.00626 0.00000 0.06019 0.06022 1.46414 D41 -3.13418 0.00141 0.00000 0.03857 0.03856 -3.09562 D42 -0.33371 -0.00055 0.00000 0.00544 0.00556 -0.32815 Item Value Threshold Converged? Maximum Force 0.010180 0.000450 NO RMS Force 0.003825 0.000300 NO Maximum Displacement 0.232612 0.001800 NO RMS Displacement 0.061747 0.001200 NO Predicted change in Energy=-1.027103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.972210 3.790751 1.583300 2 6 0 -6.446747 2.557364 1.185868 3 6 0 -6.664837 1.545298 2.086683 4 6 0 -4.453490 0.946378 2.368222 5 6 0 -3.922082 1.873565 1.507271 6 6 0 -3.798282 3.201957 1.860019 7 1 0 -5.802503 4.571977 0.868516 8 1 0 -6.349982 2.294092 0.145616 9 1 0 -3.890685 1.627966 0.458703 10 1 0 -3.783050 3.473671 2.899074 11 1 0 -3.384667 3.917102 1.176264 12 1 0 -6.092625 4.099180 2.605096 13 1 0 -7.042071 0.592659 1.768950 14 1 0 -6.808130 1.776062 3.126152 15 1 0 -4.461968 1.140661 3.424850 16 1 0 -4.537614 -0.085651 2.087827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379993 0.000000 3 C 2.403161 1.372337 0.000000 4 C 3.318595 2.822466 2.308252 0.000000 5 C 2.807918 2.635301 2.822442 1.372336 0.000000 6 C 2.269188 2.807908 3.318589 2.403166 1.379994 7 H 1.072395 2.138791 3.374661 4.148967 3.350435 8 H 2.109416 1.077404 2.104178 3.217607 2.815252 9 H 3.205481 2.815316 3.217619 2.104180 1.077404 10 H 2.573757 3.296964 3.561362 2.668052 2.125272 11 H 2.622408 3.350420 4.148956 3.374663 2.138790 12 H 1.074102 2.125277 2.668049 3.561325 3.296943 13 H 3.377405 2.134119 1.072745 2.680485 3.382829 14 H 2.671727 2.122671 1.074375 2.609055 3.310522 15 H 3.563021 3.310504 2.609034 1.074375 2.122672 16 H 4.164025 3.382875 2.680499 1.072745 2.134116 6 7 8 9 10 6 C 0.000000 7 H 2.622391 0.000000 8 H 3.205398 2.451750 0.000000 9 H 2.109425 3.534148 2.567078 0.000000 10 H 1.074102 3.067186 3.944880 3.061637 0.000000 11 H 1.072395 2.523787 3.534048 2.451753 1.823024 12 H 2.573744 1.823025 3.061636 3.944926 2.410772 13 H 4.164001 4.264069 2.451341 3.566489 4.494289 14 H 3.563069 3.731668 3.059714 3.955845 3.476284 15 H 2.671726 4.483950 3.955803 3.059716 2.486022 16 H 3.377407 4.977967 3.566516 2.451335 3.727769 11 12 13 14 15 11 H 0.000000 12 H 3.067206 0.000000 13 H 4.977932 3.727771 0.000000 14 H 4.483996 2.486025 1.815811 0.000000 15 H 3.731668 3.476187 3.114361 2.448966 0.000000 16 H 4.264067 4.494267 2.614210 3.114376 1.815818 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 -1.134620 1.202553 0.196177 2 6 0 -1.317654 -0.001702 -0.452399 3 6 0 -1.154103 -1.200530 0.195190 4 6 0 1.154149 -1.200488 0.195222 5 6 0 1.317647 -0.001668 -0.452392 6 6 0 1.134568 1.202598 0.196152 7 1 0 -1.261934 2.132422 -0.322634 8 1 0 -1.283506 -0.001744 -1.529262 9 1 0 1.283573 -0.001742 -1.529258 10 1 0 1.205378 1.242210 1.267185 11 1 0 1.261853 2.132457 -0.322685 12 1 0 -1.205394 1.242138 1.267213 13 1 0 -1.307050 -2.131402 -0.315559 14 1 0 -1.224486 -1.243814 1.266383 15 1 0 1.224480 -1.243739 1.266419 16 1 0 1.307160 -2.131363 -0.315504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5048352 3.6412003 2.3582121 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 227.6407702360 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000000 -0.000033 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724530. 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) = -231.593865314 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.014523825 -0.006204701 -0.002514711 2 6 -0.012446539 0.005038981 0.006998168 3 6 0.006205966 -0.002393333 -0.003254113 4 6 -0.005618318 0.000811630 -0.004761139 5 6 0.011278003 -0.001385929 0.010018512 6 6 -0.014631656 0.001690000 -0.006225911 7 1 -0.001329168 0.000174720 0.000082700 8 1 -0.005991349 0.001980495 0.000688254 9 1 0.005826333 -0.001219686 0.002193070 10 1 0.001791298 0.000233607 -0.000400886 11 1 0.001177757 -0.000504472 0.000401989 12 1 -0.001289711 0.001067574 -0.000793263 13 1 0.001482397 -0.000200187 -0.000748473 14 1 0.000211224 0.000165619 -0.000284703 15 1 -0.000026386 0.000229400 -0.000315038 16 1 -0.001163676 0.000516281 -0.001084456 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631656 RMS 0.004951551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007157042 RMS 0.002571600 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 --- -0.23222 0.00596 0.01530 0.01607 0.01986 Eigenvalues --- 0.02309 0.03844 0.04985 0.05387 0.05819 Eigenvalues --- 0.06175 0.06221 0.06551 0.06892 0.07120 Eigenvalues --- 0.07924 0.07997 0.08014 0.08062 0.08866 Eigenvalues --- 0.08960 0.09103 0.14358 0.15127 0.15159 Eigenvalues --- 0.15800 0.18397 0.31666 0.34503 0.34514 Eigenvalues --- 0.34514 0.34518 0.34525 0.34526 0.34526 Eigenvalues --- 0.34551 0.34646 0.38586 0.39191 0.40676 Eigenvalues --- 0.41768 0.516041000.000001000.000001000.00000 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 R5 R13 1 0.58969 -0.55065 -0.16940 -0.16937 0.16778 R1 D35 D17 D20 D36 1 0.16776 -0.14597 0.14581 0.14196 -0.14194 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.16776 0.00237 -0.23222 2 R2 -0.57665 -0.55065 0.00000 0.00596 3 R3 0.00432 -0.00486 -0.01618 0.01530 4 R4 0.00322 -0.00460 -0.00001 0.01607 5 R5 -0.05341 -0.16937 0.00000 0.01986 6 R6 0.00015 0.02226 0.00603 0.02309 7 R7 0.58030 0.58969 0.00000 0.03844 8 R8 -0.00389 -0.00583 0.00000 0.04985 9 R9 -0.00282 -0.00201 -0.00120 0.05387 10 R10 -0.05338 -0.16940 0.00000 0.05819 11 R11 -0.00282 -0.00201 0.00002 0.06175 12 R12 -0.00388 -0.00583 -0.00517 0.06221 13 R13 0.05429 0.16778 -0.00038 0.06551 14 R14 0.00015 0.02225 -0.00142 0.06892 15 R15 0.00322 -0.00459 0.00000 0.07120 16 R16 0.00432 -0.00486 0.00000 0.07924 17 A1 0.10779 0.10718 -0.00025 0.07997 18 A2 -0.02966 -0.02264 0.00000 0.08014 19 A3 -0.00921 -0.01982 -0.00017 0.08062 20 A4 0.04126 0.00464 0.00000 0.08866 21 A5 0.00312 0.02000 0.00033 0.08960 22 A6 -0.01726 -0.00618 -0.00014 0.09103 23 A7 0.00038 -0.04686 0.00000 0.14358 24 A8 -0.00849 0.02907 0.00002 0.15127 25 A9 0.00868 0.01491 0.00122 0.15159 26 A10 -0.11119 -0.09734 -0.00551 0.15800 27 A11 0.03092 0.02371 0.00000 0.18397 28 A12 0.00860 0.01815 0.00502 0.31666 29 A13 -0.03931 -0.03069 -0.00033 0.34503 30 A14 0.00108 0.00432 -0.00001 0.34514 31 A15 0.01748 0.00551 -0.00001 0.34514 32 A16 -0.11108 -0.09726 -0.00018 0.34518 33 A17 0.00095 0.00423 0.00010 0.34525 34 A18 -0.03943 -0.03074 -0.00001 0.34526 35 A19 0.00863 0.01817 0.00003 0.34526 36 A20 0.03096 0.02370 -0.00033 0.34551 37 A21 0.01746 0.00551 0.00000 0.34646 38 A22 0.00033 -0.04693 0.00000 0.38586 39 A23 0.00865 0.01490 0.00488 0.39191 40 A24 -0.00853 0.02910 0.00000 0.40676 41 A25 0.10790 0.10731 0.00028 0.41768 42 A26 0.00300 0.01988 -0.01290 0.51604 43 A27 0.04114 0.00455 0.000001000.00000 44 A28 -0.00919 -0.01980 0.000001000.00000 45 A29 -0.02962 -0.02264 0.000001000.00000 46 A30 -0.01729 -0.00619 0.000001000.00000 47 D1 0.06265 0.05949 0.000001000.00000 48 D2 0.05915 0.06589 0.000001000.00000 49 D3 0.17335 0.12787 0.000001000.00000 50 D4 0.16984 0.13427 0.000001000.00000 51 D5 -0.00281 -0.02299 0.000001000.00000 52 D6 -0.00632 -0.01659 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00795 -0.00029 0.000001000.00000 55 D9 0.00355 0.00204 0.000001000.00000 56 D10 -0.00352 -0.00201 0.000001000.00000 57 D11 -0.01147 -0.00232 0.000001000.00000 58 D12 0.00003 0.00002 0.000001000.00000 59 D13 0.00792 0.00028 0.000001000.00000 60 D14 -0.00003 -0.00002 0.000001000.00000 61 D15 0.01147 0.00232 0.000001000.00000 62 D16 0.05641 0.05212 0.000001000.00000 63 D17 0.16748 0.14581 0.000001000.00000 64 D18 -0.00703 0.00272 0.000001000.00000 65 D19 0.05679 0.04827 0.000001000.00000 66 D20 0.16786 0.14196 0.000001000.00000 67 D21 -0.00665 -0.00113 0.000001000.00000 68 D22 0.00000 -0.00002 0.000001000.00000 69 D23 -0.00743 0.00489 0.000001000.00000 70 D24 0.00486 0.00687 0.000001000.00000 71 D25 -0.00489 -0.00691 0.000001000.00000 72 D26 -0.01232 -0.00201 0.000001000.00000 73 D27 -0.00003 -0.00002 0.000001000.00000 74 D28 0.00746 -0.00490 0.000001000.00000 75 D29 0.00003 0.00001 0.000001000.00000 76 D30 0.01232 0.00199 0.000001000.00000 77 D31 -0.05659 -0.05226 0.000001000.00000 78 D32 -0.05658 -0.04824 0.000001000.00000 79 D33 0.00692 -0.00281 0.000001000.00000 80 D34 0.00693 0.00121 0.000001000.00000 81 D35 -0.16773 -0.14597 0.000001000.00000 82 D36 -0.16771 -0.14194 0.000001000.00000 83 D37 -0.06247 -0.05937 0.000001000.00000 84 D38 0.00292 0.02306 0.000001000.00000 85 D39 -0.17310 -0.12773 0.000001000.00000 86 D40 -0.05936 -0.06595 0.000001000.00000 87 D41 0.00604 0.01648 0.000001000.00000 88 D42 -0.16998 -0.13430 0.000001000.00000 RFO step: Lambda0=2.411618718D-05 Lambda=-1.17694294D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05815044 RMS(Int)= 0.00208639 Iteration 2 RMS(Cart)= 0.00298178 RMS(Int)= 0.00052062 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00052060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 -0.00155 0.00000 0.00205 0.00205 2.60985 R2 4.28814 -0.00208 0.00000 -0.16757 -0.16756 4.12058 R3 2.02653 -0.00014 0.00000 0.00063 0.00063 2.02716 R4 2.02976 -0.00030 0.00000 -0.00026 -0.00026 2.02950 R5 2.59334 -0.00220 0.00000 0.00372 0.00372 2.59706 R6 2.03600 -0.00169 0.00000 0.00011 0.00011 2.03611 R7 4.36196 0.00065 0.00000 -0.18960 -0.18961 4.17236 R8 2.02719 -0.00012 0.00000 -0.00016 -0.00016 2.02703 R9 2.03027 -0.00027 0.00000 -0.00114 -0.00114 2.02913 R10 2.59334 -0.00220 0.00000 0.00372 0.00372 2.59706 R11 2.03027 -0.00027 0.00000 -0.00114 -0.00114 2.02913 R12 2.02719 -0.00012 0.00000 -0.00016 -0.00016 2.02703 R13 2.60781 -0.00155 0.00000 0.00204 0.00204 2.60985 R14 2.03600 -0.00169 0.00000 0.00011 0.00011 2.03611 R15 2.02976 -0.00030 0.00000 -0.00026 -0.00026 2.02950 R16 2.02653 -0.00014 0.00000 0.00062 0.00062 2.02716 A1 1.70383 0.00364 0.00000 0.05575 0.05517 1.75901 A2 2.11012 -0.00088 0.00000 -0.00674 -0.00869 2.10143 A3 2.08526 -0.00001 0.00000 -0.00434 -0.00417 2.08109 A4 1.68977 0.00286 0.00000 0.03162 0.03168 1.72145 A5 1.63675 -0.00395 0.00000 -0.03264 -0.03233 1.60442 A6 2.02932 -0.00010 0.00000 -0.00965 -0.00968 2.01964 A7 2.12320 0.00258 0.00000 -0.00870 -0.00910 2.11410 A8 2.05509 -0.00167 0.00000 -0.00201 -0.00215 2.05293 A9 2.05764 -0.00154 0.00000 -0.00033 -0.00050 2.05714 A10 1.69025 0.00314 0.00000 0.06018 0.05957 1.74982 A11 2.11341 -0.00065 0.00000 -0.00484 -0.00583 2.10757 A12 2.09195 -0.00013 0.00000 -0.00433 -0.00337 2.08858 A13 1.71388 0.00171 0.00000 0.01138 0.01138 1.72526 A14 1.63634 -0.00484 0.00000 -0.05642 -0.05609 1.58025 A15 2.01574 0.00070 0.00000 0.00218 0.00206 2.01779 A16 1.69023 0.00314 0.00000 0.06018 0.05957 1.74980 A17 1.63632 -0.00484 0.00000 -0.05639 -0.05606 1.58026 A18 1.71390 0.00170 0.00000 0.01139 0.01139 1.72528 A19 2.09195 -0.00013 0.00000 -0.00434 -0.00338 2.08857 A20 2.11340 -0.00065 0.00000 -0.00485 -0.00584 2.10757 A21 2.01575 0.00070 0.00000 0.00217 0.00205 2.01780 A22 2.12320 0.00258 0.00000 -0.00870 -0.00910 2.11410 A23 2.05764 -0.00154 0.00000 -0.00033 -0.00051 2.05714 A24 2.05510 -0.00167 0.00000 -0.00201 -0.00215 2.05294 A25 1.70384 0.00364 0.00000 0.05575 0.05517 1.75902 A26 1.63676 -0.00396 0.00000 -0.03266 -0.03236 1.60440 A27 1.68979 0.00286 0.00000 0.03160 0.03166 1.72145 A28 2.08525 -0.00001 0.00000 -0.00433 -0.00416 2.08109 A29 2.11012 -0.00088 0.00000 -0.00674 -0.00869 2.10143 A30 2.02932 -0.00010 0.00000 -0.00965 -0.00968 2.01964 D1 1.34517 -0.00692 0.00000 -0.10721 -0.10727 1.23790 D2 -1.46405 -0.00445 0.00000 -0.06963 -0.06961 -1.53366 D3 3.13744 -0.00140 0.00000 -0.03532 -0.03566 3.10178 D4 0.32822 0.00107 0.00000 0.00226 0.00199 0.33021 D5 -0.37823 -0.00445 0.00000 -0.10109 -0.10100 -0.47924 D6 3.09573 -0.00198 0.00000 -0.06351 -0.06335 3.03238 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 -2.10179 0.00021 0.00000 0.00211 0.00286 -2.09893 D9 2.13862 0.00059 0.00000 0.01312 0.01451 2.15313 D10 -2.13867 -0.00059 0.00000 -0.01312 -0.01450 -2.15318 D11 2.04275 -0.00038 0.00000 -0.01101 -0.01164 2.03111 D12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 2.10174 -0.00021 0.00000 -0.00210 -0.00286 2.09888 D14 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D15 -2.04280 0.00038 0.00000 0.01102 0.01164 -2.03115 D16 -1.33776 0.00716 0.00000 0.10469 0.10477 -1.23298 D17 3.13218 0.00325 0.00000 0.05320 0.05339 -3.09761 D18 0.37852 0.00333 0.00000 0.07369 0.07368 0.45220 D19 1.47099 0.00466 0.00000 0.06675 0.06673 1.53772 D20 -0.34225 0.00075 0.00000 0.01526 0.01535 -0.32690 D21 -3.09591 0.00084 0.00000 0.03575 0.03563 -3.06028 D22 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D23 2.10643 -0.00053 0.00000 -0.00560 -0.00659 2.09983 D24 -2.14451 -0.00051 0.00000 -0.01265 -0.01360 -2.15811 D25 2.14447 0.00051 0.00000 0.01265 0.01360 2.15807 D26 -2.03227 -0.00003 0.00000 0.00705 0.00700 -2.02526 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 -2.10648 0.00053 0.00000 0.00561 0.00660 -2.09988 D29 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D30 2.03222 0.00003 0.00000 -0.00704 -0.00700 2.02522 D31 1.33778 -0.00716 0.00000 -0.10469 -0.10477 1.23301 D32 -1.47105 -0.00466 0.00000 -0.06673 -0.06670 -1.53776 D33 -0.37846 -0.00334 0.00000 -0.07373 -0.07371 -0.45217 D34 3.09589 -0.00084 0.00000 -0.03576 -0.03564 3.06025 D35 -3.13215 -0.00325 0.00000 -0.05320 -0.05339 3.09764 D36 0.34220 -0.00075 0.00000 -0.01523 -0.01532 0.32688 D37 -1.34516 0.00692 0.00000 0.10720 0.10726 -1.23789 D38 0.37827 0.00445 0.00000 0.10106 0.10097 0.47924 D39 -3.13745 0.00140 0.00000 0.03534 0.03567 -3.10178 D40 1.46414 0.00445 0.00000 0.06960 0.06959 1.53373 D41 -3.09562 0.00198 0.00000 0.06345 0.06329 -3.03233 D42 -0.32815 -0.00107 0.00000 -0.00227 -0.00201 -0.33016 Item Value Threshold Converged? Maximum Force 0.007157 0.000450 NO RMS Force 0.002572 0.000300 NO Maximum Displacement 0.225078 0.001800 NO RMS Displacement 0.057972 0.001200 NO Predicted change in Energy=-6.610448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.930000 3.775584 1.583025 2 6 0 -6.477303 2.568394 1.195056 3 6 0 -6.616107 1.531930 2.086795 4 6 0 -4.500884 0.959038 2.356097 5 6 0 -3.893212 1.868495 1.524028 6 6 0 -3.841022 3.209792 1.848938 7 1 0 -5.793522 4.564309 0.868863 8 1 0 -6.469088 2.330866 0.144134 9 1 0 -3.772550 1.600483 0.487430 10 1 0 -3.856346 3.500060 2.882818 11 1 0 -3.396064 3.914949 1.174026 12 1 0 -6.014483 4.084559 2.608108 13 1 0 -7.004786 0.583803 1.769648 14 1 0 -6.703465 1.741822 3.136222 15 1 0 -4.568774 1.163687 3.407997 16 1 0 -4.573339 -0.074738 2.079230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381076 0.000000 3 C 2.399690 1.374307 0.000000 4 C 3.251606 2.800763 2.207917 0.000000 5 C 2.790874 2.697334 2.800740 1.374306 0.000000 6 C 2.180518 2.790865 3.251598 2.399691 1.381075 7 H 1.072726 2.134863 3.369767 4.108620 3.362713 8 H 2.109084 1.077462 2.105669 3.263207 2.958553 9 H 3.253611 2.958593 3.263201 2.105668 1.077462 10 H 2.462806 3.253607 3.481877 2.673884 2.123600 11 H 2.570512 3.362690 4.108601 3.369766 2.134861 12 H 1.073964 2.123600 2.673879 3.481863 3.253608 13 H 3.373050 2.132369 1.072660 2.598894 3.375301 14 H 2.673361 2.121908 1.073770 2.464286 3.242335 15 H 3.464891 3.242344 2.464296 1.073771 2.121904 16 H 4.112388 3.375350 2.598912 1.072660 2.132364 6 7 8 9 10 6 C 0.000000 7 H 2.570510 0.000000 8 H 3.253552 2.443336 0.000000 9 H 2.109091 3.607504 2.814717 0.000000 10 H 1.073964 2.990199 3.961544 3.058316 0.000000 11 H 1.072726 2.502518 3.607420 2.443339 1.817680 12 H 2.462821 1.817680 3.058313 3.961587 2.252700 13 H 4.112360 4.257113 2.445710 3.622854 4.433551 14 H 3.464911 3.733008 3.058512 3.953016 3.355846 15 H 2.673356 4.417176 3.953012 3.058508 2.498401 16 H 3.373049 4.947181 3.622899 2.445702 3.733499 11 12 13 14 15 11 H 0.000000 12 H 2.990230 0.000000 13 H 4.947138 3.733498 0.000000 14 H 4.417193 2.498403 1.816405 0.000000 15 H 3.733004 3.355799 2.992425 2.228230 0.000000 16 H 4.257109 4.433549 2.538002 2.992417 1.816408 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 -1.090314 1.200524 0.189542 2 6 0 -1.348670 -0.001640 -0.439285 3 6 0 -1.103904 -1.199127 0.189073 4 6 0 1.104013 -1.199033 0.189099 5 6 0 1.348663 -0.001536 -0.439282 6 6 0 1.090204 1.200618 0.189519 7 1 0 -1.251358 2.127937 -0.324959 8 1 0 -1.407339 -0.000211 -1.515148 9 1 0 1.407378 -0.000130 -1.515142 10 1 0 1.126296 1.250175 1.261732 11 1 0 1.251160 2.128033 -0.325006 12 1 0 -1.126404 1.250051 1.261756 13 1 0 -1.268890 -2.129136 -0.319319 14 1 0 -1.114066 -1.248321 1.261668 15 1 0 1.114164 -1.248197 1.261696 16 1 0 1.269112 -2.129034 -0.319271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340338 3.7520973 2.4004021 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 229.0458903484 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= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000001 -0.000013 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.600058152 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.010593772 -0.002466729 -0.001923308 2 6 -0.007013026 0.001522085 0.004988791 3 6 0.003269256 -0.001579368 -0.003256793 4 6 -0.002755934 0.000054157 -0.004024843 5 6 0.005456840 -0.001854921 0.006575912 6 6 -0.009630255 0.003011878 -0.004497409 7 1 -0.001458062 0.000595165 0.000112620 8 1 -0.004157696 0.001261094 0.001088252 9 1 0.003844566 -0.000905407 0.002106887 10 1 0.002727220 -0.000184801 -0.000083536 11 1 0.001488395 -0.000202780 0.000487772 12 1 -0.002351086 0.001190782 -0.000730008 13 1 -0.000421167 0.000047007 -0.000236165 14 1 -0.002638117 0.000559585 -0.000574917 15 1 0.002616115 -0.000864099 0.000094126 16 1 0.000429178 -0.000183648 -0.000127381 ------------------------------------------------------------------- Cartesian Forces: Max 0.010593772 RMS 0.003292047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004563510 RMS 0.001568268 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 --- -0.23141 0.00592 0.01504 0.01637 0.02003 Eigenvalues --- 0.02372 0.03977 0.05150 0.05183 0.06023 Eigenvalues --- 0.06268 0.06393 0.06514 0.06751 0.06829 Eigenvalues --- 0.07978 0.08118 0.08172 0.08207 0.08647 Eigenvalues --- 0.09323 0.09490 0.14949 0.14964 0.15187 Eigenvalues --- 0.15930 0.18809 0.31482 0.34503 0.34514 Eigenvalues --- 0.34514 0.34518 0.34525 0.34526 0.34526 Eigenvalues --- 0.34552 0.34646 0.38551 0.39120 0.40678 Eigenvalues --- 0.41722 0.513791000.000001000.000001000.00000 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 R5 R13 1 0.57901 -0.56658 -0.16853 -0.16851 0.16715 R1 D35 D17 D20 D36 1 0.16713 -0.14728 0.14713 0.14186 -0.14184 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05392 0.16713 0.00421 -0.23141 2 R2 -0.57740 -0.56658 0.00000 0.00592 3 R3 0.00429 -0.00487 0.00000 0.01504 4 R4 0.00320 -0.00460 -0.00800 0.01637 5 R5 -0.05319 -0.16851 0.00000 0.02003 6 R6 0.00013 0.02248 0.00341 0.02372 7 R7 0.58243 0.57901 0.00000 0.03977 8 R8 -0.00391 -0.00588 0.00000 0.05150 9 R9 -0.00284 -0.00205 0.00010 0.05183 10 R10 -0.05317 -0.16853 0.00000 0.06023 11 R11 -0.00284 -0.00205 0.00000 0.06268 12 R12 -0.00391 -0.00589 0.00028 0.06393 13 R13 0.05394 0.16715 0.00057 0.06514 14 R14 0.00014 0.02246 0.00000 0.06751 15 R15 0.00320 -0.00459 0.00081 0.06829 16 R16 0.00429 -0.00487 0.00000 0.07978 17 A1 0.10769 0.11048 -0.00036 0.08118 18 A2 -0.03675 -0.02870 0.00000 0.08172 19 A3 -0.01080 -0.02133 -0.00042 0.08207 20 A4 0.04218 0.00757 0.00000 0.08647 21 A5 0.00292 0.01720 0.00116 0.09323 22 A6 -0.01856 -0.00857 0.00098 0.09490 23 A7 0.00035 -0.04561 0.00001 0.14949 24 A8 -0.00767 0.02818 0.00027 0.14964 25 A9 0.00795 0.01357 0.00000 0.15187 26 A10 -0.11124 -0.08930 -0.00283 0.15930 27 A11 0.03577 0.02584 0.00000 0.18809 28 A12 0.00764 0.01765 0.00436 0.31482 29 A13 -0.04027 -0.03353 -0.00017 0.34503 30 A14 0.00138 -0.00032 -0.00001 0.34514 31 A15 0.01701 0.00609 0.00000 0.34514 32 A16 -0.11113 -0.08921 -0.00015 0.34518 33 A17 0.00126 -0.00041 0.00024 0.34525 34 A18 -0.04040 -0.03358 0.00000 0.34526 35 A19 0.00767 0.01768 0.00010 0.34526 36 A20 0.03581 0.02584 0.00023 0.34552 37 A21 0.01699 0.00609 0.00000 0.34646 38 A22 0.00030 -0.04568 0.00000 0.38551 39 A23 0.00792 0.01355 0.00533 0.39120 40 A24 -0.00771 0.02821 0.00000 0.40678 41 A25 0.10780 0.11061 0.00248 0.41722 42 A26 0.00280 0.01708 -0.00759 0.51379 43 A27 0.04205 0.00748 0.000001000.00000 44 A28 -0.01077 -0.02130 0.000001000.00000 45 A29 -0.03671 -0.02870 0.000001000.00000 46 A30 -0.01858 -0.00857 0.000001000.00000 47 D1 0.06168 0.05138 0.000001000.00000 48 D2 0.05817 0.05958 0.000001000.00000 49 D3 0.17146 0.12388 0.000001000.00000 50 D4 0.16795 0.13208 0.000001000.00000 51 D5 -0.00275 -0.02864 0.000001000.00000 52 D6 -0.00626 -0.02044 0.000001000.00000 53 D7 -0.00001 0.00000 0.000001000.00000 54 D8 -0.00578 0.00122 0.000001000.00000 55 D9 0.00787 0.00592 0.000001000.00000 56 D10 -0.00785 -0.00590 0.000001000.00000 57 D11 -0.01362 -0.00468 0.000001000.00000 58 D12 0.00003 0.00002 0.000001000.00000 59 D13 0.00574 -0.00123 0.000001000.00000 60 D14 -0.00003 -0.00002 0.000001000.00000 61 D15 0.01362 0.00468 0.000001000.00000 62 D16 0.05498 0.05533 0.000001000.00000 63 D17 0.16619 0.14713 0.000001000.00000 64 D18 -0.00759 0.00628 0.000001000.00000 65 D19 0.05531 0.05006 0.000001000.00000 66 D20 0.16652 0.14186 0.000001000.00000 67 D21 -0.00727 0.00100 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00485 0.00756 0.000001000.00000 70 D24 0.00913 0.01077 0.000001000.00000 71 D25 -0.00915 -0.01080 0.000001000.00000 72 D26 -0.01401 -0.00322 0.000001000.00000 73 D27 -0.00003 -0.00002 0.000001000.00000 74 D28 0.00488 -0.00758 0.000001000.00000 75 D29 0.00003 0.00000 0.000001000.00000 76 D30 0.01400 0.00321 0.000001000.00000 77 D31 -0.05516 -0.05547 0.000001000.00000 78 D32 -0.05509 -0.05003 0.000001000.00000 79 D33 0.00748 -0.00636 0.000001000.00000 80 D34 0.00755 -0.00092 0.000001000.00000 81 D35 -0.16644 -0.14728 0.000001000.00000 82 D36 -0.16637 -0.14184 0.000001000.00000 83 D37 -0.06150 -0.05126 0.000001000.00000 84 D38 0.00286 0.02870 0.000001000.00000 85 D39 -0.17122 -0.12374 0.000001000.00000 86 D40 -0.05838 -0.05964 0.000001000.00000 87 D41 0.00598 0.02033 0.000001000.00000 88 D42 -0.16810 -0.13211 0.000001000.00000 RFO step: Lambda0=7.671287124D-05 Lambda=-3.92050838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03827123 RMS(Int)= 0.00142095 Iteration 2 RMS(Cart)= 0.00189631 RMS(Int)= 0.00053082 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00053081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60985 0.00134 0.00000 0.00497 0.00498 2.61483 R2 4.12058 -0.00020 0.00000 -0.11308 -0.11305 4.00754 R3 2.02716 0.00018 0.00000 0.00181 0.00181 2.02897 R4 2.02950 -0.00017 0.00000 -0.00012 -0.00012 2.02938 R5 2.59706 -0.00112 0.00000 0.01128 0.01127 2.60834 R6 2.03611 -0.00137 0.00000 -0.00014 -0.00014 2.03597 R7 4.17236 0.00456 0.00000 -0.15062 -0.15065 4.02171 R8 2.02703 0.00018 0.00000 0.00125 0.00125 2.02829 R9 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R10 2.59706 -0.00111 0.00000 0.01128 0.01128 2.60834 R11 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R12 2.02703 0.00018 0.00000 0.00125 0.00125 2.02829 R13 2.60985 0.00134 0.00000 0.00497 0.00498 2.61483 R14 2.03611 -0.00137 0.00000 -0.00014 -0.00014 2.03597 R15 2.02950 -0.00017 0.00000 -0.00012 -0.00012 2.02938 R16 2.02716 0.00018 0.00000 0.00182 0.00182 2.02897 A1 1.75901 0.00171 0.00000 0.04057 0.03999 1.79900 A2 2.10143 -0.00060 0.00000 -0.00824 -0.00988 2.09155 A3 2.08109 -0.00036 0.00000 -0.00920 -0.00998 2.07111 A4 1.72145 0.00189 0.00000 0.03139 0.03156 1.75301 A5 1.60442 -0.00082 0.00000 0.00319 0.00354 1.60795 A6 2.01964 -0.00026 0.00000 -0.01525 -0.01602 2.00362 A7 2.11410 0.00229 0.00000 -0.00554 -0.00587 2.10823 A8 2.05293 -0.00118 0.00000 -0.00068 -0.00065 2.05229 A9 2.05714 -0.00138 0.00000 -0.00029 -0.00024 2.05690 A10 1.74982 0.00096 0.00000 0.04761 0.04698 1.79680 A11 2.10757 -0.00038 0.00000 -0.00726 -0.00907 2.09850 A12 2.08858 -0.00048 0.00000 -0.01322 -0.01394 2.07464 A13 1.72526 0.00180 0.00000 0.02885 0.02902 1.75428 A14 1.58025 -0.00074 0.00000 -0.00264 -0.00214 1.57811 A15 2.01779 0.00004 0.00000 -0.00954 -0.01024 2.00756 A16 1.74980 0.00096 0.00000 0.04761 0.04698 1.79678 A17 1.58026 -0.00074 0.00000 -0.00263 -0.00213 1.57813 A18 1.72528 0.00180 0.00000 0.02884 0.02901 1.75429 A19 2.08857 -0.00048 0.00000 -0.01322 -0.01393 2.07464 A20 2.10757 -0.00037 0.00000 -0.00726 -0.00907 2.09850 A21 2.01780 0.00004 0.00000 -0.00954 -0.01024 2.00756 A22 2.11410 0.00229 0.00000 -0.00554 -0.00587 2.10824 A23 2.05714 -0.00138 0.00000 -0.00029 -0.00024 2.05689 A24 2.05294 -0.00118 0.00000 -0.00069 -0.00066 2.05229 A25 1.75902 0.00171 0.00000 0.04055 0.03998 1.79900 A26 1.60440 -0.00082 0.00000 0.00320 0.00354 1.60794 A27 1.72145 0.00190 0.00000 0.03139 0.03156 1.75302 A28 2.08109 -0.00035 0.00000 -0.00920 -0.00998 2.07111 A29 2.10143 -0.00060 0.00000 -0.00824 -0.00987 2.09155 A30 2.01964 -0.00026 0.00000 -0.01525 -0.01602 2.00362 D1 1.23790 -0.00334 0.00000 -0.08527 -0.08540 1.15251 D2 -1.53366 -0.00223 0.00000 -0.06566 -0.06566 -1.59932 D3 3.10178 -0.00011 0.00000 -0.02292 -0.02339 3.07839 D4 0.33021 0.00101 0.00000 -0.00330 -0.00365 0.32656 D5 -0.47924 -0.00329 0.00000 -0.11060 -0.11033 -0.58956 D6 3.03238 -0.00217 0.00000 -0.09098 -0.09059 2.94179 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 -2.09893 0.00031 0.00000 0.00262 0.00285 -2.09608 D9 2.15313 0.00051 0.00000 0.01400 0.01466 2.16779 D10 -2.15318 -0.00051 0.00000 -0.01399 -0.01465 -2.16782 D11 2.03111 -0.00020 0.00000 -0.01138 -0.01180 2.01930 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D13 2.09888 -0.00031 0.00000 -0.00261 -0.00284 2.09604 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D15 -2.03115 0.00020 0.00000 0.01139 0.01182 -2.01934 D16 -1.23298 0.00372 0.00000 0.08140 0.08164 -1.15134 D17 -3.09761 0.00101 0.00000 0.01666 0.01715 -3.08047 D18 0.45220 0.00330 0.00000 0.10331 0.10300 0.55520 D19 1.53772 0.00265 0.00000 0.06166 0.06177 1.59949 D20 -0.32690 -0.00006 0.00000 -0.00309 -0.00273 -0.32963 D21 -3.06028 0.00223 0.00000 0.08357 0.08313 -2.97715 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D23 2.09983 -0.00054 0.00000 -0.00852 -0.00881 2.09102 D24 -2.15811 -0.00048 0.00000 -0.01619 -0.01699 -2.17510 D25 2.15807 0.00048 0.00000 0.01620 0.01700 2.17507 D26 -2.02526 -0.00007 0.00000 0.00767 0.00819 -2.01708 D27 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D28 -2.09988 0.00054 0.00000 0.00854 0.00883 -2.09105 D29 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D30 2.02522 0.00007 0.00000 -0.00765 -0.00817 2.01705 D31 1.23301 -0.00372 0.00000 -0.08140 -0.08164 1.15137 D32 -1.53776 -0.00265 0.00000 -0.06162 -0.06173 -1.59948 D33 -0.45217 -0.00330 0.00000 -0.10333 -0.10302 -0.55519 D34 3.06025 -0.00222 0.00000 -0.08355 -0.08311 2.97714 D35 3.09764 -0.00101 0.00000 -0.01667 -0.01715 3.08049 D36 0.32688 0.00006 0.00000 0.00312 0.00276 0.32964 D37 -1.23789 0.00334 0.00000 0.08527 0.08539 -1.15250 D38 0.47924 0.00329 0.00000 0.11059 0.11031 0.58955 D39 -3.10178 0.00011 0.00000 0.02292 0.02339 -3.07839 D40 1.53373 0.00223 0.00000 0.06562 0.06562 1.59935 D41 -3.03233 0.00217 0.00000 0.09093 0.09054 -2.94179 D42 -0.33016 -0.00101 0.00000 0.00326 0.00362 -0.32654 Item Value Threshold Converged? Maximum Force 0.004564 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.192635 0.001800 NO RMS Displacement 0.038144 0.001200 NO Predicted change in Energy=-2.245260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.900740 3.767025 1.580262 2 6 0 -6.501769 2.578288 1.205665 3 6 0 -6.578261 1.517298 2.085209 4 6 0 -4.539412 0.965092 2.344788 5 6 0 -3.870322 1.865572 1.540670 6 6 0 -3.869071 3.216762 1.838891 7 1 0 -5.797608 4.561837 0.865812 8 1 0 -6.571027 2.364579 0.151957 9 1 0 -3.672464 1.579497 0.520973 10 1 0 -3.877456 3.516740 2.870010 11 1 0 -3.393151 3.910594 1.171884 12 1 0 -5.985557 4.087686 2.601657 13 1 0 -6.995835 0.580950 1.767548 14 1 0 -6.665218 1.720133 3.135341 15 1 0 -4.611301 1.163865 3.396834 16 1 0 -4.581754 -0.072885 2.074912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383710 0.000000 3 C 2.403181 1.380272 0.000000 4 C 3.207575 2.784034 2.128196 0.000000 5 C 2.782029 2.746763 2.784018 1.380272 0.000000 6 C 2.120697 2.782035 3.207579 2.403187 1.383709 7 H 1.073686 2.132090 3.371286 4.087420 3.382264 8 H 2.110970 1.077390 2.110782 3.300686 3.077554 9 H 3.297361 3.077557 3.300661 2.110780 1.077390 10 H 2.412420 3.246191 3.450802 2.687928 2.119800 11 H 2.544678 3.382260 4.087415 3.371290 2.132090 12 H 1.073901 2.119799 2.687920 3.450784 3.246183 13 H 3.374223 2.132879 1.073323 2.552407 3.386821 14 H 2.681877 2.118205 1.073071 2.390421 3.221113 15 H 3.426227 3.221131 2.390442 1.073071 2.118204 16 H 4.090149 3.386853 2.552417 1.073323 2.132878 6 7 8 9 10 6 C 0.000000 7 H 2.544674 0.000000 8 H 3.297351 2.436330 0.000000 9 H 2.110972 3.678247 3.025590 0.000000 10 H 1.073901 2.965809 3.996325 3.051706 0.000000 11 H 1.073686 2.509823 3.678221 2.436332 1.809228 12 H 2.412432 1.809227 3.051704 3.996331 2.200473 13 H 4.090140 4.253979 2.443753 3.687254 4.422508 14 H 3.426239 3.738822 3.053647 3.976340 3.327133 15 H 2.681879 4.399956 3.976364 3.053645 2.520336 16 H 3.374226 4.941748 3.687302 2.443748 3.743478 11 12 13 14 15 11 H 0.000000 12 H 2.965836 0.000000 13 H 4.941728 3.743474 0.000000 14 H 4.399967 2.520330 1.810497 0.000000 15 H 3.738825 3.327103 2.946246 2.143919 0.000000 16 H 4.253980 4.422497 2.519873 2.946226 1.810498 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 -1.060362 1.201780 0.182652 2 6 0 -1.373386 -0.001168 -0.425285 3 6 0 -1.064082 -1.201398 0.182109 4 6 0 1.064114 -1.201373 0.182125 5 6 0 1.373376 -0.001140 -0.425287 6 6 0 1.060335 1.201811 0.182633 7 1 0 -1.254940 2.125450 -0.328987 8 1 0 -1.512799 0.001101 -1.493614 9 1 0 1.512791 0.001113 -1.493616 10 1 0 1.100225 1.263312 1.254029 11 1 0 1.254883 2.125478 -0.329024 12 1 0 -1.100248 1.263262 1.254050 13 1 0 -1.259900 -2.128520 -0.321997 14 1 0 -1.071939 -1.256910 1.253714 15 1 0 1.071980 -1.256865 1.253731 16 1 0 1.259974 -2.128493 -0.321967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474213 3.8181078 2.4167748 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 229.6863275890 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= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000002 0.000015 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602314261 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.002298991 -0.000453301 -0.001638413 2 6 -0.002136362 -0.000012317 0.002767763 3 6 -0.001220986 0.000806743 -0.003013215 4 6 0.002127456 -0.000097687 -0.002588834 5 6 0.001134754 -0.000899309 0.003184557 6 6 -0.001765996 0.000647100 -0.002155155 7 1 -0.000680070 0.000180438 -0.000099719 8 1 -0.001572679 0.000337251 0.001113596 9 1 0.001221146 -0.000418942 0.001469265 10 1 0.000906292 0.000087644 0.000294990 11 1 0.000681296 -0.000188501 0.000073607 12 1 -0.000781732 0.000544836 0.000079890 13 1 -0.000419808 0.000038017 -0.000325047 14 1 -0.002563761 0.000474476 0.000214606 15 1 0.002326885 -0.000850297 0.000837150 16 1 0.000444576 -0.000196149 -0.000215040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184557 RMS 0.001354159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005773019 RMS 0.000986666 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 --- -0.23074 0.00590 0.01419 0.01663 0.02011 Eigenvalues --- 0.02387 0.04101 0.04946 0.05240 0.06213 Eigenvalues --- 0.06248 0.06406 0.06480 0.06578 0.06913 Eigenvalues --- 0.07884 0.08178 0.08233 0.08265 0.08662 Eigenvalues --- 0.09645 0.09856 0.14853 0.14854 0.15838 Eigenvalues --- 0.16064 0.19133 0.31258 0.34505 0.34514 Eigenvalues --- 0.34514 0.34519 0.34525 0.34526 0.34526 Eigenvalues --- 0.34552 0.34646 0.38538 0.38965 0.40719 Eigenvalues --- 0.41646 0.510841000.000001000.000001000.00000 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 R10 R5 R13 1 0.58014 -0.56950 0.16716 0.16714 -0.16700 R1 D35 D17 D20 D36 1 -0.16698 0.14631 -0.14617 -0.14008 0.14006 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 -0.16698 -0.00331 -0.23074 2 R2 -0.58067 0.58014 0.00000 0.00590 3 R3 0.00414 0.00478 0.00000 0.01419 4 R4 0.00306 0.00462 -0.00186 0.01663 5 R5 -0.05315 0.16714 0.00000 0.02011 6 R6 0.00003 -0.02266 -0.00062 0.02387 7 R7 0.58208 -0.56950 0.00000 0.04101 8 R8 -0.00406 0.00584 0.00073 0.04946 9 R9 -0.00298 0.00217 0.00000 0.05240 10 R10 -0.05313 0.16716 -0.00145 0.06213 11 R11 -0.00298 0.00217 0.00002 0.06248 12 R12 -0.00406 0.00584 0.00000 0.06406 13 R13 0.05330 -0.16700 -0.00112 0.06480 14 R14 0.00003 -0.02265 0.00000 0.06578 15 R15 0.00306 0.00462 0.00232 0.06913 16 R16 0.00415 0.00478 0.00000 0.07884 17 A1 0.10908 -0.11330 -0.00048 0.08178 18 A2 -0.04360 0.03512 0.00105 0.08233 19 A3 -0.01453 0.02534 0.00000 0.08265 20 A4 0.04300 -0.01102 0.00000 0.08662 21 A5 0.00153 -0.01691 0.00171 0.09645 22 A6 -0.02131 0.01264 0.00048 0.09856 23 A7 0.00004 0.04450 -0.00007 0.14853 24 A8 -0.00694 -0.02771 -0.00001 0.14854 25 A9 0.00710 -0.01234 0.00000 0.15838 26 A10 -0.10998 0.08298 -0.00104 0.16064 27 A11 0.04289 -0.02967 0.00000 0.19133 28 A12 0.01155 -0.01980 0.00291 0.31258 29 A13 -0.04186 0.03404 0.00083 0.34505 30 A14 -0.00057 0.00162 0.00001 0.34514 31 A15 0.01968 -0.00827 0.00002 0.34514 32 A16 -0.10987 0.08290 0.00030 0.34519 33 A17 -0.00069 0.00171 -0.00020 0.34525 34 A18 -0.04199 0.03410 0.00001 0.34526 35 A19 0.01158 -0.01982 -0.00010 0.34526 36 A20 0.04294 -0.02967 0.00026 0.34552 37 A21 0.01966 -0.00827 0.00000 0.34646 38 A22 -0.00003 0.04457 0.00000 0.38538 39 A23 0.00706 -0.01232 0.00315 0.38965 40 A24 -0.00698 -0.02774 0.00000 0.40719 41 A25 0.10920 -0.11344 0.00164 0.41646 42 A26 0.00141 -0.01679 -0.00583 0.51084 43 A27 0.04287 -0.01092 0.000001000.00000 44 A28 -0.01450 0.02531 0.000001000.00000 45 A29 -0.04355 0.03511 0.000001000.00000 46 A30 -0.02132 0.01264 0.000001000.00000 47 D1 0.05775 -0.04324 0.000001000.00000 48 D2 0.05566 -0.05258 0.000001000.00000 49 D3 0.16717 -0.11982 0.000001000.00000 50 D4 0.16508 -0.12915 0.000001000.00000 51 D5 -0.00417 0.03586 0.000001000.00000 52 D6 -0.00626 0.02653 0.000001000.00000 53 D7 -0.00001 0.00000 0.000001000.00000 54 D8 -0.00470 -0.00136 0.000001000.00000 55 D9 0.01127 -0.00917 0.000001000.00000 56 D10 -0.01126 0.00915 0.000001000.00000 57 D11 -0.01594 0.00779 0.000001000.00000 58 D12 0.00003 -0.00002 0.000001000.00000 59 D13 0.00466 0.00138 0.000001000.00000 60 D14 -0.00003 0.00002 0.000001000.00000 61 D15 0.01595 -0.00779 0.000001000.00000 62 D16 0.05596 -0.05869 0.000001000.00000 63 D17 0.16618 -0.14617 0.000001000.00000 64 D18 -0.00581 -0.01409 0.000001000.00000 65 D19 0.05501 -0.05261 0.000001000.00000 66 D20 0.16523 -0.14008 0.000001000.00000 67 D21 -0.00676 -0.00800 0.000001000.00000 68 D22 0.00001 0.00001 0.000001000.00000 69 D23 -0.00358 -0.00844 0.000001000.00000 70 D24 0.01230 -0.01323 0.000001000.00000 71 D25 -0.01231 0.01326 0.000001000.00000 72 D26 -0.01591 0.00481 0.000001000.00000 73 D27 -0.00003 0.00002 0.000001000.00000 74 D28 0.00362 0.00845 0.000001000.00000 75 D29 0.00003 0.00000 0.000001000.00000 76 D30 0.01590 -0.00479 0.000001000.00000 77 D31 -0.05613 0.05883 0.000001000.00000 78 D32 -0.05480 0.05258 0.000001000.00000 79 D33 0.00571 0.01417 0.000001000.00000 80 D34 0.00704 0.00792 0.000001000.00000 81 D35 -0.16641 0.14631 0.000001000.00000 82 D36 -0.16508 0.14006 0.000001000.00000 83 D37 -0.05757 0.04313 0.000001000.00000 84 D38 0.00428 -0.03592 0.000001000.00000 85 D39 -0.16694 0.11968 0.000001000.00000 86 D40 -0.05587 0.05264 0.000001000.00000 87 D41 0.00598 -0.02641 0.000001000.00000 88 D42 -0.16524 0.12919 0.000001000.00000 RFO step: Lambda0=4.739516064D-05 Lambda=-5.42521256D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01057048 RMS(Int)= 0.00015219 Iteration 2 RMS(Cart)= 0.00012668 RMS(Int)= 0.00010208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 0.00051 0.00000 -0.00072 -0.00072 2.61412 R2 4.00754 0.00161 0.00000 0.00015 0.00017 4.00770 R3 2.02897 0.00013 0.00000 0.00083 0.00083 2.02981 R4 2.02938 0.00030 0.00000 0.00137 0.00137 2.03075 R5 2.60834 -0.00148 0.00000 0.00431 0.00431 2.61264 R6 2.03597 -0.00105 0.00000 -0.00069 -0.00069 2.03528 R7 4.02171 0.00577 0.00000 -0.02062 -0.02063 4.00107 R8 2.02829 0.00023 0.00000 0.00106 0.00106 2.02935 R9 2.02781 0.00051 0.00000 0.00183 0.00183 2.02964 R10 2.60834 -0.00148 0.00000 0.00431 0.00430 2.61264 R11 2.02781 0.00051 0.00000 0.00183 0.00183 2.02964 R12 2.02829 0.00023 0.00000 0.00106 0.00106 2.02935 R13 2.61483 0.00051 0.00000 -0.00072 -0.00072 2.61411 R14 2.03597 -0.00106 0.00000 -0.00069 -0.00069 2.03529 R15 2.02938 0.00030 0.00000 0.00137 0.00137 2.03075 R16 2.02897 0.00013 0.00000 0.00083 0.00083 2.02981 A1 1.79900 0.00038 0.00000 0.00545 0.00542 1.80442 A2 2.09155 -0.00038 0.00000 -0.00390 -0.00394 2.08761 A3 2.07111 -0.00006 0.00000 -0.00094 -0.00101 2.07010 A4 1.75301 0.00071 0.00000 0.00492 0.00495 1.75796 A5 1.60795 -0.00008 0.00000 0.00760 0.00760 1.61555 A6 2.00362 -0.00008 0.00000 -0.00422 -0.00428 1.99934 A7 2.10823 0.00188 0.00000 0.00123 0.00119 2.10942 A8 2.05229 -0.00080 0.00000 -0.00013 -0.00012 2.05217 A9 2.05690 -0.00113 0.00000 -0.00198 -0.00196 2.05493 A10 1.79680 -0.00026 0.00000 0.00910 0.00907 1.80586 A11 2.09850 -0.00031 0.00000 -0.00774 -0.00797 2.09053 A12 2.07464 -0.00034 0.00000 -0.00602 -0.00640 2.06824 A13 1.75428 0.00102 0.00000 0.01070 0.01079 1.76507 A14 1.57811 0.00090 0.00000 0.02435 0.02438 1.60249 A15 2.00756 -0.00012 0.00000 -0.00696 -0.00738 2.00018 A16 1.79678 -0.00026 0.00000 0.00910 0.00907 1.80585 A17 1.57813 0.00090 0.00000 0.02434 0.02437 1.60251 A18 1.75429 0.00102 0.00000 0.01069 0.01078 1.76507 A19 2.07464 -0.00034 0.00000 -0.00602 -0.00640 2.06824 A20 2.09850 -0.00031 0.00000 -0.00774 -0.00797 2.09053 A21 2.00756 -0.00012 0.00000 -0.00696 -0.00738 2.00018 A22 2.10824 0.00187 0.00000 0.00122 0.00119 2.10943 A23 2.05689 -0.00112 0.00000 -0.00198 -0.00196 2.05493 A24 2.05229 -0.00080 0.00000 -0.00013 -0.00012 2.05217 A25 1.79900 0.00038 0.00000 0.00545 0.00542 1.80442 A26 1.60794 -0.00008 0.00000 0.00761 0.00761 1.61555 A27 1.75302 0.00071 0.00000 0.00492 0.00495 1.75796 A28 2.07111 -0.00006 0.00000 -0.00095 -0.00101 2.07010 A29 2.09155 -0.00038 0.00000 -0.00390 -0.00394 2.08761 A30 2.00362 -0.00008 0.00000 -0.00421 -0.00428 1.99934 D1 1.15251 -0.00092 0.00000 -0.01636 -0.01637 1.13614 D2 -1.59932 -0.00051 0.00000 -0.01343 -0.01342 -1.61274 D3 3.07839 0.00005 0.00000 -0.00824 -0.00827 3.07012 D4 0.32656 0.00046 0.00000 -0.00531 -0.00533 0.32123 D5 -0.58956 -0.00103 0.00000 -0.02830 -0.02829 -0.61786 D6 2.94179 -0.00062 0.00000 -0.02537 -0.02535 2.91645 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -2.09608 0.00002 0.00000 -0.00218 -0.00219 -2.09826 D9 2.16779 0.00002 0.00000 -0.00019 -0.00019 2.16760 D10 -2.16782 -0.00002 0.00000 0.00020 0.00021 -2.16762 D11 2.01930 0.00000 0.00000 -0.00199 -0.00199 2.01731 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09604 -0.00002 0.00000 0.00220 0.00220 2.09824 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 -2.01934 0.00000 0.00000 0.00200 0.00200 -2.01734 D16 -1.15134 0.00125 0.00000 0.01444 0.01447 -1.13687 D17 -3.08047 0.00031 0.00000 -0.00176 -0.00164 -3.08211 D18 0.55520 0.00206 0.00000 0.04674 0.04664 0.60184 D19 1.59949 0.00091 0.00000 0.01191 0.01192 1.61141 D20 -0.32963 -0.00003 0.00000 -0.00429 -0.00419 -0.33383 D21 -2.97715 0.00172 0.00000 0.04420 0.04409 -2.93307 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D23 2.09102 -0.00014 0.00000 0.00160 0.00165 2.09267 D24 -2.17510 0.00002 0.00000 0.00062 0.00070 -2.17440 D25 2.17507 -0.00002 0.00000 -0.00061 -0.00069 2.17438 D26 -2.01708 -0.00017 0.00000 0.00098 0.00096 -2.01612 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09105 0.00014 0.00000 -0.00159 -0.00164 -2.09269 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.01705 0.00017 0.00000 -0.00097 -0.00094 2.01611 D31 1.15137 -0.00125 0.00000 -0.01445 -0.01448 1.13689 D32 -1.59948 -0.00091 0.00000 -0.01190 -0.01191 -1.61139 D33 -0.55519 -0.00206 0.00000 -0.04674 -0.04664 -0.60182 D34 2.97714 -0.00172 0.00000 -0.04418 -0.04407 2.93307 D35 3.08049 -0.00031 0.00000 0.00175 0.00163 3.08213 D36 0.32964 0.00003 0.00000 0.00430 0.00420 0.33384 D37 -1.15250 0.00092 0.00000 0.01635 0.01636 -1.13614 D38 0.58955 0.00103 0.00000 0.02831 0.02830 0.61785 D39 -3.07839 -0.00005 0.00000 0.00823 0.00827 -3.07012 D40 1.59935 0.00051 0.00000 0.01340 0.01340 1.61274 D41 -2.94179 0.00062 0.00000 0.02536 0.02534 -2.91645 D42 -0.32654 -0.00046 0.00000 0.00529 0.00530 -0.32124 Item Value Threshold Converged? Maximum Force 0.005773 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.041604 0.001800 NO RMS Displacement 0.010593 0.001200 NO Predicted change in Energy=-2.503563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.900460 3.767728 1.579195 2 6 0 -6.508865 2.581733 1.209245 3 6 0 -6.573412 1.514310 2.085536 4 6 0 -4.545022 0.964939 2.343779 5 6 0 -3.863512 1.865255 1.546022 6 6 0 -3.868708 3.217444 1.837845 7 1 0 -5.802918 4.560692 0.861252 8 1 0 -6.592867 2.371657 0.156251 9 1 0 -3.651706 1.575049 0.530687 10 1 0 -3.867415 3.521396 2.868590 11 1 0 -3.388214 3.906678 1.168643 12 1 0 -5.991295 4.096621 2.598215 13 1 0 -7.000658 0.583722 1.761977 14 1 0 -6.687234 1.718037 3.133917 15 1 0 -4.593613 1.151008 3.400462 16 1 0 -4.575045 -0.073235 2.070797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383330 0.000000 3 C 2.405647 1.382550 0.000000 4 C 3.205842 2.785295 2.117277 0.000000 5 C 2.787411 2.761277 2.785281 1.382549 0.000000 6 C 2.120785 2.787418 3.205844 2.405649 1.383330 7 H 1.074127 2.129727 3.372384 4.087741 3.390514 8 H 2.110263 1.077026 2.111295 3.310257 3.104397 9 H 3.311209 3.104386 3.310228 2.111291 1.077027 10 H 2.420019 3.257860 3.458899 2.696303 2.119435 11 H 2.549361 3.390515 4.087738 3.372385 2.129726 12 H 1.074628 2.119435 2.696299 3.458884 3.257847 13 H 3.373683 2.130592 1.073883 2.552247 3.395681 14 H 2.690243 2.117109 1.074040 2.404277 3.242914 15 H 3.445589 3.242931 2.404292 1.074041 2.117108 16 H 4.092846 3.395702 2.552251 1.073883 2.130589 6 7 8 9 10 6 C 0.000000 7 H 2.549356 0.000000 8 H 3.311216 2.431649 0.000000 9 H 2.110263 3.694732 3.070051 0.000000 10 H 1.074627 2.975855 4.013324 3.049686 0.000000 11 H 1.074127 2.520520 3.694730 2.431648 1.807732 12 H 2.420019 1.807731 3.049685 4.013312 2.216947 13 H 4.092842 4.249962 2.437491 3.703280 4.435283 14 H 3.445594 3.745359 3.050020 4.001460 3.357660 15 H 2.690245 4.419949 4.001488 3.050018 2.535545 16 H 3.373684 4.944082 3.703321 2.437484 3.749478 11 12 13 14 15 11 H 0.000000 12 H 2.975867 0.000000 13 H 4.944071 3.749476 0.000000 14 H 4.419953 2.535542 1.807519 0.000000 15 H 3.745360 3.357641 2.966532 2.185364 0.000000 16 H 4.249959 4.435272 2.531909 2.966517 1.807519 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 -1.060399 1.202732 0.181275 2 6 0 -1.380643 -0.000597 -0.421259 3 6 0 -1.058628 -1.202914 0.180558 4 6 0 1.058649 -1.202899 0.180566 5 6 0 1.380634 -0.000582 -0.421264 6 6 0 1.060386 1.202749 0.181262 7 1 0 -1.260275 2.123923 -0.333707 8 1 0 -1.535038 0.000961 -1.487160 9 1 0 1.535013 0.000966 -1.487168 10 1 0 1.108472 1.270594 1.252667 11 1 0 1.260245 2.123936 -0.333733 12 1 0 -1.108475 1.270565 1.252681 13 1 0 -1.265933 -2.126031 -0.327482 14 1 0 -1.092667 -1.264928 1.252266 15 1 0 1.092698 -1.264903 1.252275 16 1 0 1.265976 -2.126015 -0.327468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458132 3.8072174 2.4085843 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 229.4673940465 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000001 0.000003 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602605259 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.001344336 0.000139748 -0.001610882 2 6 0.000148084 0.000819878 0.001787205 3 6 -0.001839868 0.000220220 -0.001401794 4 6 0.001974824 -0.000812698 -0.000916690 5 6 -0.000132021 0.000896203 0.001750904 6 6 0.001568255 -0.000650061 -0.001239919 7 1 -0.000239284 -0.000000591 -0.000022362 8 1 -0.000683277 0.000138854 0.000708100 9 1 0.000474796 -0.000174352 0.000855618 10 1 -0.000693171 0.000193684 -0.000111726 11 1 0.000204645 -0.000120604 0.000034132 12 1 0.000701904 -0.000184255 0.000065905 13 1 0.000138422 -0.000122901 -0.000256587 14 1 -0.000397575 -0.000058835 0.000283308 15 1 0.000236171 -0.000230528 0.000363929 16 1 -0.000117569 -0.000053759 -0.000289140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974824 RMS 0.000806882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257629 RMS 0.000548197 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 --- -0.23018 0.00589 0.01403 0.01439 0.02011 Eigenvalues --- 0.02413 0.04148 0.04856 0.05302 0.06144 Eigenvalues --- 0.06225 0.06457 0.06510 0.06634 0.07147 Eigenvalues --- 0.07878 0.08178 0.08253 0.08302 0.08635 Eigenvalues --- 0.09730 0.09952 0.14843 0.14846 0.15942 Eigenvalues --- 0.16091 0.19189 0.31042 0.34496 0.34514 Eigenvalues --- 0.34514 0.34519 0.34525 0.34526 0.34526 Eigenvalues --- 0.34553 0.34646 0.38548 0.38774 0.40744 Eigenvalues --- 0.41642 0.506271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58457 -0.56564 -0.16739 -0.16737 0.16680 R5 D35 D17 D20 D36 1 0.16677 0.14467 -0.14452 -0.13844 0.13842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05299 -0.16737 -0.00035 -0.23018 2 R2 -0.58274 0.58457 0.00000 0.00589 3 R3 0.00405 0.00472 0.00000 0.01403 4 R4 0.00297 0.00451 0.00083 0.01439 5 R5 -0.05320 0.16677 0.00000 0.02011 6 R6 -0.00004 -0.02313 0.00013 0.02413 7 R7 0.58090 -0.56564 0.00000 0.04148 8 R8 -0.00416 0.00593 0.00077 0.04856 9 R9 -0.00307 0.00244 0.00000 0.05302 10 R10 -0.05317 0.16680 -0.00015 0.06144 11 R11 -0.00307 0.00245 0.00000 0.06225 12 R12 -0.00415 0.00593 0.00000 0.06457 13 R13 0.05301 -0.16739 -0.00032 0.06510 14 R14 -0.00004 -0.02311 0.00000 0.06634 15 R15 0.00297 0.00451 0.00035 0.07147 16 R16 0.00406 0.00472 0.00000 0.07878 17 A1 0.11013 -0.11406 0.00014 0.08178 18 A2 -0.04480 0.03645 0.00000 0.08253 19 A3 -0.01568 0.02695 0.00059 0.08302 20 A4 0.04338 -0.01154 0.00000 0.08635 21 A5 0.00037 -0.01863 0.00008 0.09730 22 A6 -0.02209 0.01399 -0.00032 0.09952 23 A7 -0.00016 0.04601 -0.00003 0.14843 24 A8 -0.00679 -0.02847 0.00000 0.14846 25 A9 0.00682 -0.01297 0.00000 0.15942 26 A10 -0.10906 0.08162 -0.00025 0.16091 27 A11 0.04529 -0.03090 0.00000 0.19189 28 A12 0.01479 -0.02128 0.00226 0.31042 29 A13 -0.04298 0.03422 0.00048 0.34496 30 A14 -0.00162 -0.00032 0.00000 0.34514 31 A15 0.02175 -0.00946 0.00001 0.34514 32 A16 -0.10895 0.08154 -0.00009 0.34519 33 A17 -0.00174 -0.00023 0.00003 0.34525 34 A18 -0.04311 0.03427 -0.00001 0.34526 35 A19 0.01482 -0.02130 0.00002 0.34526 36 A20 0.04534 -0.03090 -0.00010 0.34553 37 A21 0.02174 -0.00946 0.00000 0.34646 38 A22 -0.00022 0.04609 0.00001 0.38548 39 A23 0.00678 -0.01295 -0.00228 0.38774 40 A24 -0.00683 -0.02850 0.00000 0.40744 41 A25 0.11024 -0.11419 -0.00001 0.41642 42 A26 0.00025 -0.01851 -0.00370 0.50627 43 A27 0.04325 -0.01144 0.000001000.00000 44 A28 -0.01565 0.02692 0.000001000.00000 45 A29 -0.04475 0.03644 0.000001000.00000 46 A30 -0.02210 0.01399 0.000001000.00000 47 D1 0.05537 -0.04186 0.000001000.00000 48 D2 0.05427 -0.05127 0.000001000.00000 49 D3 0.16513 -0.11871 0.000001000.00000 50 D4 0.16402 -0.12812 0.000001000.00000 51 D5 -0.00563 0.03935 0.000001000.00000 52 D6 -0.00674 0.02994 0.000001000.00000 53 D7 -0.00001 0.00000 0.000001000.00000 54 D8 -0.00472 -0.00082 0.000001000.00000 55 D9 0.01186 -0.00930 0.000001000.00000 56 D10 -0.01184 0.00928 0.000001000.00000 57 D11 -0.01655 0.00846 0.000001000.00000 58 D12 0.00003 -0.00002 0.000001000.00000 59 D13 0.00468 0.00083 0.000001000.00000 60 D14 -0.00003 0.00002 0.000001000.00000 61 D15 0.01655 -0.00846 0.000001000.00000 62 D16 0.05744 -0.05882 0.000001000.00000 63 D17 0.16659 -0.14452 0.000001000.00000 64 D18 -0.00401 -0.01806 0.000001000.00000 65 D19 0.05559 -0.05274 0.000001000.00000 66 D20 0.16474 -0.13844 0.000001000.00000 67 D21 -0.00586 -0.01198 0.000001000.00000 68 D22 0.00001 0.00001 0.000001000.00000 69 D23 -0.00403 -0.00807 0.000001000.00000 70 D24 0.01233 -0.01342 0.000001000.00000 71 D25 -0.01235 0.01344 0.000001000.00000 72 D26 -0.01640 0.00537 0.000001000.00000 73 D27 -0.00003 0.00002 0.000001000.00000 74 D28 0.00408 0.00807 0.000001000.00000 75 D29 0.00003 -0.00001 0.000001000.00000 76 D30 0.01639 -0.00536 0.000001000.00000 77 D31 -0.05762 0.05896 0.000001000.00000 78 D32 -0.05538 0.05270 0.000001000.00000 79 D33 0.00390 0.01815 0.000001000.00000 80 D34 0.00614 0.01190 0.000001000.00000 81 D35 -0.16683 0.14467 0.000001000.00000 82 D36 -0.16459 0.13842 0.000001000.00000 83 D37 -0.05520 0.04175 0.000001000.00000 84 D38 0.00574 -0.03941 0.000001000.00000 85 D39 -0.16489 0.11857 0.000001000.00000 86 D40 -0.05448 0.05133 0.000001000.00000 87 D41 0.00646 -0.02982 0.000001000.00000 88 D42 -0.16417 0.12816 0.000001000.00000 RFO step: Lambda0=5.388748683D-07 Lambda=-1.27973794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00759390 RMS(Int)= 0.00004013 Iteration 2 RMS(Cart)= 0.00004516 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61412 -0.00052 0.00000 -0.00062 -0.00062 2.61349 R2 4.00770 0.00141 0.00000 -0.00448 -0.00448 4.00323 R3 2.02981 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00005 0.00000 0.00002 0.00002 2.03077 R5 2.61264 -0.00028 0.00000 0.00218 0.00218 2.61482 R6 2.03528 -0.00067 0.00000 -0.00061 -0.00061 2.03467 R7 4.00107 0.00226 0.00000 -0.01215 -0.01215 3.98892 R8 2.02935 0.00013 0.00000 0.00069 0.00069 2.03003 R9 2.02964 0.00031 0.00000 0.00141 0.00141 2.03105 R10 2.61264 -0.00028 0.00000 0.00218 0.00218 2.61482 R11 2.02964 0.00031 0.00000 0.00141 0.00141 2.03105 R12 2.02935 0.00013 0.00000 0.00069 0.00069 2.03003 R13 2.61411 -0.00052 0.00000 -0.00062 -0.00062 2.61349 R14 2.03529 -0.00067 0.00000 -0.00061 -0.00061 2.03467 R15 2.03075 -0.00005 0.00000 0.00002 0.00002 2.03077 R16 2.02981 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80442 0.00006 0.00000 0.00344 0.00340 1.80782 A2 2.08761 -0.00014 0.00000 -0.00026 -0.00026 2.08735 A3 2.07010 0.00021 0.00000 0.00110 0.00110 2.07120 A4 1.75796 0.00053 0.00000 0.00402 0.00403 1.76199 A5 1.61555 -0.00087 0.00000 -0.00911 -0.00910 1.60645 A6 1.99934 0.00006 0.00000 -0.00024 -0.00023 1.99911 A7 2.10942 0.00166 0.00000 0.00501 0.00499 2.11441 A8 2.05217 -0.00074 0.00000 -0.00107 -0.00106 2.05111 A9 2.05493 -0.00091 0.00000 -0.00350 -0.00349 2.05144 A10 1.80586 -0.00012 0.00000 0.00469 0.00465 1.81052 A11 2.09053 -0.00014 0.00000 -0.00428 -0.00428 2.08625 A12 2.06824 0.00012 0.00000 0.00112 0.00109 2.06933 A13 1.76507 0.00045 0.00000 0.00110 0.00113 1.76619 A14 1.60249 -0.00028 0.00000 0.00531 0.00530 1.60779 A15 2.00018 0.00000 0.00000 -0.00250 -0.00252 1.99766 A16 1.80585 -0.00012 0.00000 0.00470 0.00466 1.81051 A17 1.60251 -0.00028 0.00000 0.00530 0.00529 1.60780 A18 1.76507 0.00045 0.00000 0.00109 0.00112 1.76619 A19 2.06824 0.00012 0.00000 0.00112 0.00109 2.06933 A20 2.09053 -0.00014 0.00000 -0.00428 -0.00428 2.08625 A21 2.00018 0.00000 0.00000 -0.00250 -0.00252 1.99766 A22 2.10943 0.00166 0.00000 0.00500 0.00498 2.11441 A23 2.05493 -0.00091 0.00000 -0.00350 -0.00349 2.05144 A24 2.05217 -0.00074 0.00000 -0.00107 -0.00106 2.05111 A25 1.80442 0.00007 0.00000 0.00344 0.00340 1.80782 A26 1.61555 -0.00087 0.00000 -0.00911 -0.00910 1.60646 A27 1.75796 0.00053 0.00000 0.00401 0.00402 1.76199 A28 2.07010 0.00021 0.00000 0.00110 0.00110 2.07120 A29 2.08761 -0.00014 0.00000 -0.00025 -0.00026 2.08735 A30 1.99934 0.00006 0.00000 -0.00024 -0.00023 1.99911 D1 1.13614 -0.00079 0.00000 -0.01137 -0.01138 1.12476 D2 -1.61274 -0.00059 0.00000 -0.01176 -0.01175 -1.62450 D3 3.07012 -0.00015 0.00000 -0.00410 -0.00411 3.06601 D4 0.32123 0.00006 0.00000 -0.00448 -0.00449 0.31675 D5 -0.61786 0.00014 0.00000 -0.00296 -0.00296 -0.62082 D6 2.91645 0.00034 0.00000 -0.00335 -0.00334 2.91311 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09826 0.00003 0.00000 0.00096 0.00096 -2.09730 D9 2.16760 0.00009 0.00000 0.00274 0.00276 2.17035 D10 -2.16762 -0.00009 0.00000 -0.00272 -0.00274 -2.17036 D11 2.01731 -0.00006 0.00000 -0.00178 -0.00179 2.01553 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09824 -0.00003 0.00000 -0.00094 -0.00094 2.09730 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.01734 0.00006 0.00000 0.00180 0.00181 -2.01553 D16 -1.13687 0.00089 0.00000 0.01072 0.01074 -1.12613 D17 -3.08211 0.00048 0.00000 0.00809 0.00812 -3.07399 D18 0.60184 0.00052 0.00000 0.02017 0.02017 0.62201 D19 1.61141 0.00072 0.00000 0.01164 0.01164 1.62306 D20 -0.33383 0.00031 0.00000 0.00901 0.00902 -0.32480 D21 -2.93307 0.00036 0.00000 0.02109 0.02108 -2.91199 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09267 0.00002 0.00000 0.00356 0.00357 2.09624 D24 -2.17440 0.00001 0.00000 0.00237 0.00238 -2.17202 D25 2.17438 -0.00001 0.00000 -0.00235 -0.00236 2.17203 D26 -2.01612 0.00001 0.00000 0.00120 0.00120 -2.01492 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09269 -0.00002 0.00000 -0.00354 -0.00355 -2.09624 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.01611 -0.00001 0.00000 -0.00118 -0.00118 2.01492 D31 1.13689 -0.00089 0.00000 -0.01074 -0.01075 1.12614 D32 -1.61139 -0.00072 0.00000 -0.01166 -0.01166 -1.62305 D33 -0.60182 -0.00052 0.00000 -0.02018 -0.02018 -0.62201 D34 2.93307 -0.00036 0.00000 -0.02110 -0.02109 2.91199 D35 3.08213 -0.00048 0.00000 -0.00811 -0.00813 3.07399 D36 0.33384 -0.00031 0.00000 -0.00903 -0.00904 0.32480 D37 -1.13614 0.00079 0.00000 0.01137 0.01138 -1.12477 D38 0.61785 -0.00014 0.00000 0.00297 0.00297 0.62081 D39 -3.07012 0.00015 0.00000 0.00410 0.00411 -3.06601 D40 1.61274 0.00059 0.00000 0.01175 0.01175 1.62449 D41 -2.91645 -0.00034 0.00000 0.00335 0.00334 -2.91311 D42 -0.32124 -0.00006 0.00000 0.00448 0.00448 -0.31675 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.029826 0.001800 NO RMS Displacement 0.007599 0.001200 NO Predicted change in Energy=-6.411123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.898490 3.769400 1.576987 2 6 0 -6.512194 2.584394 1.213914 3 6 0 -6.570773 1.512106 2.086496 4 6 0 -4.548546 0.964399 2.343943 5 6 0 -3.860493 1.866200 1.551496 6 6 0 -3.869009 3.219730 1.835355 7 1 0 -5.805477 4.561055 0.856861 8 1 0 -6.608650 2.376031 0.161978 9 1 0 -3.637668 1.571361 0.540207 10 1 0 -3.875720 3.530788 2.863966 11 1 0 -3.384870 3.905451 1.165021 12 1 0 -5.978607 4.100339 2.596253 13 1 0 -6.997974 0.583418 1.756279 14 1 0 -6.692382 1.709613 3.135957 15 1 0 -4.593975 1.141272 3.403102 16 1 0 -4.576117 -0.072525 2.064599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383001 0.000000 3 C 2.409759 1.383703 0.000000 4 C 3.206026 2.785187 2.110845 0.000000 5 C 2.788593 2.767902 2.785180 1.383703 0.000000 6 C 2.118416 2.788596 3.206023 2.409762 1.383001 7 H 1.074221 2.129348 3.375467 4.089893 3.395250 8 H 2.109040 1.076702 2.109874 3.316278 3.121386 9 H 3.319278 3.121381 3.316267 2.109873 1.076702 10 H 2.409326 3.251051 3.455844 2.703604 2.119826 11 H 2.550787 3.395252 4.089890 3.375468 2.129348 12 H 1.074636 2.119826 2.703602 3.455843 3.251046 13 H 3.375128 2.129331 1.074246 2.547585 3.395770 14 H 2.702475 2.119425 1.074787 2.403885 3.248789 15 H 3.455938 3.248802 2.403893 1.074787 2.119425 16 H 4.092288 3.395774 2.547585 1.074246 2.129330 6 7 8 9 10 6 C 0.000000 7 H 2.550786 0.000000 8 H 3.319285 2.429461 0.000000 9 H 2.109040 3.706472 3.101175 0.000000 10 H 1.074636 2.968818 4.012868 3.048915 0.000000 11 H 1.074221 2.526681 3.706477 2.429460 1.807683 12 H 2.409324 1.807683 3.048915 4.012860 2.195038 13 H 4.092288 4.248836 2.430398 3.707630 4.434235 14 H 3.455930 3.756541 3.048881 4.011024 3.365152 15 H 2.702479 4.432380 4.011039 3.048880 2.552713 16 H 3.375130 4.943685 3.707639 2.430395 3.756782 11 12 13 14 15 11 H 0.000000 12 H 2.968817 0.000000 13 H 4.943684 3.756780 0.000000 14 H 4.432373 2.552709 1.806990 0.000000 15 H 3.756544 3.365158 2.966890 2.190363 0.000000 16 H 4.248836 4.434233 2.527986 2.966885 1.806991 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 -1.059216 1.204836 0.179434 2 6 0 -1.383953 -0.000086 -0.416720 3 6 0 -1.055413 -1.204921 0.179158 4 6 0 1.055432 -1.204908 0.179157 5 6 0 1.383949 -0.000068 -0.416722 6 6 0 1.059200 1.204851 0.179433 7 1 0 -1.263355 2.124351 -0.337063 8 1 0 -1.550594 0.000100 -1.480448 9 1 0 1.550581 0.000119 -1.480452 10 1 0 1.097513 1.276809 1.250972 11 1 0 1.263325 2.124368 -0.337067 12 1 0 -1.097525 1.276793 1.250974 13 1 0 -1.263978 -2.124484 -0.335534 14 1 0 -1.095166 -1.275916 1.250860 15 1 0 1.095196 -1.275903 1.250860 16 1 0 1.264008 -2.124467 -0.335538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394205 3.8100447 2.4042609 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 229.4015462981 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 0.000001 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602687093 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.002891646 -0.000182522 -0.001126542 2 6 0.000634498 0.001254845 0.001045023 3 6 -0.001412233 0.000032825 -0.000374696 4 6 0.001284045 -0.000697009 -0.000032152 5 6 -0.000149908 0.001467394 0.000945201 6 6 0.002588526 -0.001667513 -0.000429054 7 1 -0.000162414 -0.000097189 -0.000009298 8 1 -0.000252422 0.000117438 0.000323357 9 1 0.000193786 -0.000003247 0.000380132 10 1 -0.000397011 0.000023879 -0.000153692 11 1 0.000089493 -0.000165408 0.000022809 12 1 0.000379545 -0.000186521 -0.000054852 13 1 0.000028418 0.000070446 -0.000103038 14 1 0.000093674 -0.000039069 -0.000155653 15 1 -0.000061712 0.000003019 -0.000175454 16 1 0.000035361 0.000068632 -0.000102091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891646 RMS 0.000798966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351798 RMS 0.000417939 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 --- -0.23300 0.00588 0.01394 0.01661 0.02008 Eigenvalues --- 0.02687 0.04142 0.04513 0.05301 0.06095 Eigenvalues --- 0.06224 0.06454 0.06603 0.06652 0.07200 Eigenvalues --- 0.07869 0.08198 0.08273 0.08326 0.08655 Eigenvalues --- 0.09771 0.09978 0.14860 0.14863 0.15997 Eigenvalues --- 0.16141 0.19255 0.30482 0.34502 0.34514 Eigenvalues --- 0.34514 0.34520 0.34526 0.34526 0.34527 Eigenvalues --- 0.34554 0.34646 0.38381 0.38553 0.40770 Eigenvalues --- 0.41697 0.495351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58083 -0.57445 -0.16991 -0.16989 0.16837 R5 D35 D17 D42 D4 1 0.16834 0.13452 -0.13440 0.13134 -0.13130 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05288 -0.16989 0.00119 -0.23300 2 R2 -0.58336 0.58083 0.00000 0.00588 3 R3 0.00404 0.00464 0.00000 0.01394 4 R4 0.00296 0.00412 0.00055 0.01661 5 R5 -0.05313 0.16834 0.00000 0.02008 6 R6 -0.00005 -0.02341 -0.00007 0.02687 7 R7 0.58107 -0.57445 0.00000 0.04142 8 R8 -0.00417 0.00631 0.00062 0.04513 9 R9 -0.00308 0.00290 0.00000 0.05301 10 R10 -0.05310 0.16837 0.00020 0.06095 11 R11 -0.00308 0.00290 0.00000 0.06224 12 R12 -0.00416 0.00631 0.00000 0.06454 13 R13 0.05291 -0.16991 0.00022 0.06603 14 R14 -0.00005 -0.02340 0.00000 0.06652 15 R15 0.00296 0.00412 -0.00005 0.07200 16 R16 0.00405 0.00464 0.00000 0.07869 17 A1 0.11032 -0.10876 -0.00006 0.08198 18 A2 -0.04530 0.03539 0.00000 0.08273 19 A3 -0.01519 0.02710 -0.00025 0.08326 20 A4 0.04358 -0.00599 0.00000 0.08655 21 A5 -0.00012 -0.02646 0.00051 0.09771 22 A6 -0.02185 0.01291 -0.00009 0.09978 23 A7 -0.00012 0.04982 0.00006 0.14860 24 A8 -0.00662 -0.02929 0.00000 0.14863 25 A9 0.00658 -0.01579 0.00000 0.15997 26 A10 -0.10903 0.08717 -0.00088 0.16141 27 A11 0.04584 -0.03585 0.00000 0.19255 28 A12 0.01568 -0.02149 0.00146 0.30482 29 A13 -0.04366 0.03665 -0.00017 0.34502 30 A14 -0.00121 0.00516 0.00000 0.34514 31 A15 0.02221 -0.01268 0.00000 0.34514 32 A16 -0.10891 0.08709 -0.00008 0.34520 33 A17 -0.00133 0.00524 0.00004 0.34526 34 A18 -0.04379 0.03670 -0.00001 0.34526 35 A19 0.01571 -0.02151 0.00015 0.34527 36 A20 0.04589 -0.03585 -0.00017 0.34554 37 A21 0.02219 -0.01268 0.00000 0.34646 38 A22 -0.00019 0.04989 -0.00111 0.38381 39 A23 0.00655 -0.01577 0.00000 0.38553 40 A24 -0.00666 -0.02932 0.00000 0.40770 41 A25 0.11043 -0.10889 -0.00091 0.41697 42 A26 -0.00024 -0.02634 -0.00279 0.49535 43 A27 0.04345 -0.00590 0.000001000.00000 44 A28 -0.01517 0.02707 0.000001000.00000 45 A29 -0.04525 0.03538 0.000001000.00000 46 A30 -0.02187 0.01290 0.000001000.00000 47 D1 0.05453 -0.05511 0.000001000.00000 48 D2 0.05358 -0.06433 0.000001000.00000 49 D3 0.16467 -0.12208 0.000001000.00000 50 D4 0.16372 -0.13130 0.000001000.00000 51 D5 -0.00610 0.03215 0.000001000.00000 52 D6 -0.00705 0.02293 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.00416 -0.00058 0.000001000.00000 55 D9 0.01263 -0.00696 0.000001000.00000 56 D10 -0.01261 0.00696 0.000001000.00000 57 D11 -0.01676 0.00637 0.000001000.00000 58 D12 0.00003 -0.00001 0.000001000.00000 59 D13 0.00412 0.00062 0.000001000.00000 60 D14 -0.00003 0.00003 0.000001000.00000 61 D15 0.01676 -0.00635 0.000001000.00000 62 D16 0.05713 -0.04456 0.000001000.00000 63 D17 0.16629 -0.13440 0.000001000.00000 64 D18 -0.00396 0.00618 0.000001000.00000 65 D19 0.05523 -0.03825 0.000001000.00000 66 D20 0.16440 -0.12808 0.000001000.00000 67 D21 -0.00585 0.01249 0.000001000.00000 68 D22 0.00001 0.00002 0.000001000.00000 69 D23 -0.00406 -0.00481 0.000001000.00000 70 D24 0.01253 -0.01166 0.000001000.00000 71 D25 -0.01255 0.01170 0.000001000.00000 72 D26 -0.01662 0.00687 0.000001000.00000 73 D27 -0.00003 0.00003 0.000001000.00000 74 D28 0.00410 0.00484 0.000001000.00000 75 D29 0.00003 0.00000 0.000001000.00000 76 D30 0.01662 -0.00684 0.000001000.00000 77 D31 -0.05731 0.04467 0.000001000.00000 78 D32 -0.05502 0.03820 0.000001000.00000 79 D33 0.00385 -0.00610 0.000001000.00000 80 D34 0.00613 -0.01258 0.000001000.00000 81 D35 -0.16653 0.13452 0.000001000.00000 82 D36 -0.16424 0.12805 0.000001000.00000 83 D37 -0.05435 0.05500 0.000001000.00000 84 D38 0.00621 -0.03221 0.000001000.00000 85 D39 -0.16444 0.12195 0.000001000.00000 86 D40 -0.05379 0.06439 0.000001000.00000 87 D41 0.00677 -0.02281 0.000001000.00000 88 D42 -0.16387 0.13134 0.000001000.00000 RFO step: Lambda0=6.035804472D-06 Lambda=-6.49868353D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447385 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61349 -0.00135 0.00000 -0.00179 -0.00179 2.61170 R2 4.00323 0.00235 0.00000 0.00829 0.00829 4.01151 R3 2.02998 -0.00008 0.00000 -0.00037 -0.00037 2.02962 R4 2.03077 -0.00014 0.00000 -0.00055 -0.00055 2.03021 R5 2.61482 -0.00007 0.00000 -0.00011 -0.00011 2.61471 R6 2.03467 -0.00032 0.00000 0.00080 0.00080 2.03547 R7 3.98892 0.00139 0.00000 0.00986 0.00986 3.99878 R8 2.03003 -0.00004 0.00000 -0.00016 -0.00016 2.02987 R9 2.03105 -0.00017 0.00000 -0.00048 -0.00048 2.03058 R10 2.61482 -0.00007 0.00000 -0.00011 -0.00011 2.61471 R11 2.03105 -0.00017 0.00000 -0.00048 -0.00048 2.03058 R12 2.03003 -0.00004 0.00000 -0.00016 -0.00016 2.02987 R13 2.61349 -0.00135 0.00000 -0.00179 -0.00179 2.61170 R14 2.03467 -0.00032 0.00000 0.00080 0.00080 2.03547 R15 2.03077 -0.00014 0.00000 -0.00055 -0.00055 2.03021 R16 2.02998 -0.00008 0.00000 -0.00037 -0.00037 2.02962 A1 1.80782 -0.00004 0.00000 0.00135 0.00135 1.80917 A2 2.08735 -0.00010 0.00000 -0.00034 -0.00034 2.08701 A3 2.07120 0.00011 0.00000 0.00024 0.00024 2.07145 A4 1.76199 0.00035 0.00000 0.00277 0.00276 1.76475 A5 1.60645 -0.00046 0.00000 -0.00415 -0.00415 1.60230 A6 1.99911 0.00007 0.00000 0.00001 0.00001 1.99912 A7 2.11441 0.00074 0.00000 0.00007 0.00007 2.11448 A8 2.05111 -0.00036 0.00000 0.00141 0.00141 2.05251 A9 2.05144 -0.00037 0.00000 0.00007 0.00007 2.05151 A10 1.81052 0.00003 0.00000 0.00088 0.00088 1.81140 A11 2.08625 -0.00009 0.00000 -0.00223 -0.00223 2.08402 A12 2.06933 0.00004 0.00000 0.00230 0.00230 2.07163 A13 1.76619 0.00022 0.00000 -0.00385 -0.00385 1.76234 A14 1.60779 -0.00028 0.00000 0.00326 0.00325 1.61105 A15 1.99766 0.00006 0.00000 -0.00004 -0.00004 1.99762 A16 1.81051 0.00003 0.00000 0.00089 0.00089 1.81140 A17 1.60780 -0.00028 0.00000 0.00325 0.00324 1.61105 A18 1.76619 0.00022 0.00000 -0.00385 -0.00385 1.76234 A19 2.06933 0.00004 0.00000 0.00230 0.00230 2.07163 A20 2.08625 -0.00009 0.00000 -0.00223 -0.00223 2.08401 A21 1.99766 0.00006 0.00000 -0.00004 -0.00004 1.99762 A22 2.11441 0.00074 0.00000 0.00007 0.00007 2.11448 A23 2.05144 -0.00037 0.00000 0.00007 0.00007 2.05151 A24 2.05111 -0.00036 0.00000 0.00141 0.00141 2.05251 A25 1.80782 -0.00004 0.00000 0.00135 0.00135 1.80917 A26 1.60646 -0.00046 0.00000 -0.00416 -0.00416 1.60230 A27 1.76199 0.00035 0.00000 0.00276 0.00276 1.76474 A28 2.07120 0.00011 0.00000 0.00024 0.00024 2.07145 A29 2.08735 -0.00010 0.00000 -0.00034 -0.00034 2.08701 A30 1.99911 0.00007 0.00000 0.00001 0.00001 1.99912 D1 1.12476 -0.00043 0.00000 -0.00225 -0.00225 1.12251 D2 -1.62450 -0.00037 0.00000 -0.00668 -0.00668 -1.63118 D3 3.06601 -0.00007 0.00000 0.00198 0.00198 3.06799 D4 0.31675 0.00000 0.00000 -0.00245 -0.00245 0.31430 D5 -0.62082 0.00011 0.00000 0.00180 0.00180 -0.61901 D6 2.91311 0.00017 0.00000 -0.00262 -0.00262 2.91048 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D8 -2.09730 0.00003 0.00000 0.00077 0.00077 -2.09653 D9 2.17035 0.00002 0.00000 0.00136 0.00136 2.17171 D10 -2.17036 -0.00002 0.00000 -0.00132 -0.00133 -2.17168 D11 2.01553 0.00001 0.00000 -0.00057 -0.00058 2.01495 D12 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D13 2.09730 -0.00003 0.00000 -0.00073 -0.00073 2.09657 D14 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D15 -2.01553 -0.00001 0.00000 0.00061 0.00061 -2.01492 D16 -1.12613 0.00039 0.00000 0.00247 0.00247 -1.12366 D17 -3.07399 0.00014 0.00000 0.00774 0.00774 -3.06626 D18 0.62201 0.00010 0.00000 0.00767 0.00767 0.62968 D19 1.62306 0.00033 0.00000 0.00719 0.00719 1.63024 D20 -0.32480 0.00008 0.00000 0.01245 0.01245 -0.31235 D21 -2.91199 0.00004 0.00000 0.01239 0.01239 -2.89960 D22 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D23 2.09624 -0.00003 0.00000 0.00358 0.00358 2.09983 D24 -2.17202 -0.00001 0.00000 0.00379 0.00379 -2.16824 D25 2.17203 0.00001 0.00000 -0.00375 -0.00375 2.16828 D26 -2.01492 -0.00002 0.00000 -0.00019 -0.00018 -2.01510 D27 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D28 -2.09624 0.00003 0.00000 -0.00354 -0.00355 -2.09979 D29 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D30 2.01492 0.00002 0.00000 0.00023 0.00022 2.01514 D31 1.12614 -0.00039 0.00000 -0.00250 -0.00250 1.12364 D32 -1.62305 -0.00033 0.00000 -0.00721 -0.00720 -1.63026 D33 -0.62201 -0.00010 0.00000 -0.00770 -0.00770 -0.62971 D34 2.91199 -0.00004 0.00000 -0.01240 -0.01240 2.89958 D35 3.07399 -0.00014 0.00000 -0.00776 -0.00776 3.06623 D36 0.32480 -0.00008 0.00000 -0.01246 -0.01246 0.31234 D37 -1.12477 0.00043 0.00000 0.00224 0.00224 -1.12253 D38 0.62081 -0.00011 0.00000 -0.00181 -0.00181 0.61900 D39 -3.06601 0.00007 0.00000 -0.00198 -0.00198 -3.06800 D40 1.62449 0.00037 0.00000 0.00666 0.00666 1.63116 D41 -2.91311 -0.00017 0.00000 0.00261 0.00261 -2.91050 D42 -0.31675 0.00000 0.00000 0.00243 0.00243 -0.31432 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.020589 0.001800 NO RMS Displacement 0.004473 0.001200 NO Predicted change in Energy=-2.951865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.900510 3.769808 1.575730 2 6 0 -6.515754 2.586128 1.214550 3 6 0 -6.573094 1.513942 2.087253 4 6 0 -4.545868 0.964874 2.345319 5 6 0 -3.856799 1.865973 1.553055 6 6 0 -3.866829 3.218999 1.834648 7 1 0 -5.810456 4.561663 0.855738 8 1 0 -6.619545 2.378343 0.162768 9 1 0 -3.627587 1.568009 0.543662 10 1 0 -3.877644 3.531764 2.862400 11 1 0 -3.380143 3.903442 1.165165 12 1 0 -5.976158 4.100151 2.595221 13 1 0 -6.995834 0.584489 1.753744 14 1 0 -6.699002 1.708838 3.136438 15 1 0 -4.588936 1.137309 3.405054 16 1 0 -4.576785 -0.070697 2.061668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382054 0.000000 3 C 2.408932 1.383647 0.000000 4 C 3.208579 2.790618 2.116062 0.000000 5 C 2.793181 2.775473 2.790619 1.383647 0.000000 6 C 2.122802 2.793179 3.208566 2.408933 1.382055 7 H 1.074026 2.128129 3.374440 4.093278 3.401437 8 H 2.109419 1.077123 2.110211 3.325892 3.134994 9 H 3.328552 3.134990 3.325900 2.110209 1.077123 10 H 2.409185 3.251040 3.455128 2.702373 2.118887 11 H 2.557082 3.401442 4.093274 3.374442 2.128130 12 H 1.074343 2.118887 2.702376 3.455161 3.251053 13 H 3.373082 2.127855 1.074161 2.548919 3.396472 14 H 2.705735 2.120583 1.074535 2.411501 3.257286 15 H 3.463626 3.257301 2.411501 1.074535 2.120584 16 H 4.091193 3.396458 2.548919 1.074161 2.127853 6 7 8 9 10 6 C 0.000000 7 H 2.557088 0.000000 8 H 3.328563 2.429345 0.000000 9 H 2.109419 3.718101 3.123065 0.000000 10 H 1.074343 2.970378 4.017015 3.048837 0.000000 11 H 1.074026 2.536813 3.718125 2.429349 1.807278 12 H 2.409184 1.807278 3.048836 4.017016 2.190481 13 H 4.091193 4.246110 2.427079 3.711698 4.431553 14 H 3.463589 3.758952 3.049142 4.021929 3.370196 15 H 2.705743 4.440420 4.021934 3.049141 2.556135 16 H 3.373081 4.943175 3.711669 2.427072 3.756022 11 12 13 14 15 11 H 0.000000 12 H 2.970361 0.000000 13 H 4.943187 3.756022 0.000000 14 H 4.440386 2.556129 1.806686 0.000000 15 H 3.758959 3.370259 2.970790 2.202539 0.000000 16 H 4.246110 4.431579 2.525052 2.970805 1.806686 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 -1.061426 1.204450 0.178991 2 6 0 -1.387736 0.000374 -0.415818 3 6 0 -1.058006 -1.204480 0.179233 4 6 0 1.058057 -1.204444 0.179216 5 6 0 1.387737 0.000432 -0.415817 6 6 0 1.061375 1.204487 0.179007 7 1 0 -1.268448 2.123674 -0.336470 8 1 0 -1.561533 -0.000200 -1.478826 9 1 0 1.561531 -0.000122 -1.478826 10 1 0 1.095206 1.276277 1.250414 11 1 0 1.268365 2.123728 -0.336437 12 1 0 -1.095275 1.276257 1.250397 13 1 0 -1.262488 -2.122431 -0.339782 14 1 0 -1.101234 -1.279866 1.250248 15 1 0 1.101304 -1.279851 1.250230 16 1 0 1.262563 -2.122376 -0.339820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429067 3.7938037 2.3980316 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 229.2588020571 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000001 -0.000006 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602719575 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.002834515 0.000449026 -0.001095727 2 6 0.000936027 0.000679523 0.000684678 3 6 -0.000972097 -0.000711926 -0.000626564 4 6 0.000604448 -0.001139283 -0.000425468 5 6 -0.000604830 0.001097582 0.000487992 6 6 0.002848128 -0.001090168 -0.000372370 7 1 0.000058873 0.000038946 -0.000085064 8 1 0.000125127 0.000156783 0.000617216 9 1 -0.000170554 0.000237150 0.000579453 10 1 -0.000410296 0.000077525 0.000025700 11 1 -0.000009868 0.000057474 -0.000093866 12 1 0.000375665 -0.000135431 0.000125780 13 1 -0.000270379 0.000021413 0.000063670 14 1 0.000578776 0.000043745 0.000061167 15 1 -0.000476493 0.000329664 -0.000073193 16 1 0.000221988 -0.000112023 0.000126596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848128 RMS 0.000766947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766179 RMS 0.000364664 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 --- -0.23407 0.00587 0.01375 0.01392 0.02005 Eigenvalues --- 0.02840 0.04044 0.04144 0.05302 0.06222 Eigenvalues --- 0.06238 0.06451 0.06633 0.06655 0.07377 Eigenvalues --- 0.07870 0.08208 0.08278 0.08321 0.08659 Eigenvalues --- 0.09746 0.10031 0.14884 0.14885 0.16010 Eigenvalues --- 0.16264 0.19257 0.29429 0.34503 0.34514 Eigenvalues --- 0.34514 0.34520 0.34526 0.34526 0.34527 Eigenvalues --- 0.34560 0.34646 0.37919 0.38573 0.40778 Eigenvalues --- 0.41615 0.477321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60622 -0.54919 -0.17378 -0.17376 0.17023 R5 D4 D42 D3 D39 1 0.17020 -0.14496 0.14495 -0.11713 0.11698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 -0.17376 0.00166 -0.23407 2 R2 -0.58282 0.60622 0.00000 0.00587 3 R3 0.00407 0.00413 -0.00033 0.01375 4 R4 0.00299 0.00301 0.00000 0.01392 5 R5 -0.05306 0.17020 0.00000 0.02005 6 R6 -0.00003 -0.02225 0.00046 0.02840 7 R7 0.58169 -0.54919 0.00018 0.04044 8 R8 -0.00414 0.00659 0.00000 0.04144 9 R9 -0.00305 0.00283 0.00000 0.05302 10 R10 -0.05303 0.17023 0.00000 0.06222 11 R11 -0.00305 0.00283 0.00010 0.06238 12 R12 -0.00413 0.00659 0.00000 0.06451 13 R13 0.05295 -0.17378 0.00006 0.06633 14 R14 -0.00002 -0.02223 0.00000 0.06655 15 R15 0.00299 0.00301 0.00022 0.07377 16 R16 0.00408 0.00413 0.00000 0.07870 17 A1 0.11001 -0.10445 0.00005 0.08208 18 A2 -0.04557 0.03563 0.00000 0.08278 19 A3 -0.01501 0.02886 -0.00035 0.08321 20 A4 0.04360 0.00490 0.00000 0.08659 21 A5 0.00018 -0.04705 0.00004 0.09746 22 A6 -0.02178 0.01319 -0.00018 0.10031 23 A7 0.00000 0.05571 0.00000 0.14884 24 A8 -0.00662 -0.02564 -0.00003 0.14885 25 A9 0.00658 -0.01869 0.00000 0.16010 26 A10 -0.10945 0.09094 -0.00019 0.16264 27 A11 0.04555 -0.04585 0.00000 0.19257 28 A12 0.01595 -0.01222 0.00164 0.29429 29 A13 -0.04389 0.02299 0.00005 0.34503 30 A14 -0.00059 0.02120 0.00000 0.34514 31 A15 0.02223 -0.01442 0.00000 0.34514 32 A16 -0.10933 0.09090 0.00003 0.34520 33 A17 -0.00071 0.02124 0.00000 0.34526 34 A18 -0.04402 0.02304 0.00000 0.34526 35 A19 0.01598 -0.01223 0.00000 0.34527 36 A20 0.04560 -0.04585 0.00011 0.34560 37 A21 0.02222 -0.01443 0.00000 0.34646 38 A22 -0.00007 0.05577 -0.00175 0.37919 39 A23 0.00655 -0.01868 0.00000 0.38573 40 A24 -0.00666 -0.02567 0.00000 0.40778 41 A25 0.11012 -0.10456 -0.00002 0.41615 42 A26 0.00006 -0.04693 -0.00161 0.47732 43 A27 0.04347 0.00497 0.000001000.00000 44 A28 -0.01498 0.02882 0.000001000.00000 45 A29 -0.04553 0.03564 0.000001000.00000 46 A30 -0.02179 0.01318 0.000001000.00000 47 D1 0.05518 -0.06682 0.000001000.00000 48 D2 0.05389 -0.09465 0.000001000.00000 49 D3 0.16511 -0.11713 0.000001000.00000 50 D4 0.16382 -0.14496 0.000001000.00000 51 D5 -0.00561 0.04169 0.000001000.00000 52 D6 -0.00689 0.01385 0.000001000.00000 53 D7 -0.00001 0.00008 0.000001000.00000 54 D8 -0.00392 0.00257 0.000001000.00000 55 D9 0.01287 -0.00070 0.000001000.00000 56 D10 -0.01285 0.00084 0.000001000.00000 57 D11 -0.01676 0.00333 0.000001000.00000 58 D12 0.00003 0.00007 0.000001000.00000 59 D13 0.00388 -0.00239 0.000001000.00000 60 D14 -0.00003 0.00010 0.000001000.00000 61 D15 0.01676 -0.00317 0.000001000.00000 62 D16 0.05640 -0.03254 0.000001000.00000 63 D17 0.16573 -0.10273 0.000001000.00000 64 D18 -0.00459 0.04320 0.000001000.00000 65 D19 0.05487 -0.00621 0.000001000.00000 66 D20 0.16420 -0.07640 0.000001000.00000 67 D21 -0.00612 0.06953 0.000001000.00000 68 D22 0.00001 0.00010 0.000001000.00000 69 D23 -0.00426 0.01110 0.000001000.00000 70 D24 0.01239 0.00440 0.000001000.00000 71 D25 -0.01240 -0.00420 0.000001000.00000 72 D26 -0.01668 0.00680 0.000001000.00000 73 D27 -0.00003 0.00010 0.000001000.00000 74 D28 0.00430 -0.01092 0.000001000.00000 75 D29 0.00003 0.00009 0.000001000.00000 76 D30 0.01667 -0.00662 0.000001000.00000 77 D31 -0.05658 0.03254 0.000001000.00000 78 D32 -0.05466 0.00609 0.000001000.00000 79 D33 0.00448 -0.04322 0.000001000.00000 80 D34 0.00640 -0.06967 0.000001000.00000 81 D35 -0.16597 0.10276 0.000001000.00000 82 D36 -0.16405 0.07631 0.000001000.00000 83 D37 -0.05500 0.06667 0.000001000.00000 84 D38 0.00572 -0.04177 0.000001000.00000 85 D39 -0.16487 0.11698 0.000001000.00000 86 D40 -0.05410 0.09464 0.000001000.00000 87 D41 0.00662 -0.01380 0.000001000.00000 88 D42 -0.16397 0.14495 0.000001000.00000 RFO step: Lambda0=1.180421312D-05 Lambda=-4.14849251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205618 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61170 -0.00062 0.00000 0.00071 0.00071 2.61241 R2 4.01151 0.00177 0.00000 0.00228 0.00228 4.01379 R3 2.02962 0.00009 0.00000 0.00015 0.00015 2.02977 R4 2.03021 0.00005 0.00000 0.00007 0.00007 2.03028 R5 2.61471 0.00029 0.00000 -0.00101 -0.00101 2.61371 R6 2.03547 -0.00064 0.00000 -0.00083 -0.00083 2.03464 R7 3.99878 0.00032 0.00000 0.01290 0.01290 4.01168 R8 2.02987 0.00007 0.00000 0.00009 0.00009 2.02996 R9 2.03058 0.00000 0.00000 -0.00007 -0.00007 2.03050 R10 2.61471 0.00029 0.00000 -0.00100 -0.00100 2.61371 R11 2.03058 0.00000 0.00000 -0.00007 -0.00007 2.03050 R12 2.02987 0.00007 0.00000 0.00009 0.00009 2.02996 R13 2.61170 -0.00063 0.00000 0.00070 0.00070 2.61241 R14 2.03547 -0.00064 0.00000 -0.00083 -0.00083 2.03464 R15 2.03021 0.00005 0.00000 0.00007 0.00007 2.03028 R16 2.02962 0.00009 0.00000 0.00015 0.00015 2.02977 A1 1.80917 -0.00031 0.00000 -0.00169 -0.00168 1.80749 A2 2.08701 0.00006 0.00000 0.00121 0.00121 2.08822 A3 2.07145 0.00010 0.00000 0.00035 0.00034 2.07179 A4 1.76475 0.00026 0.00000 0.00061 0.00061 1.76536 A5 1.60230 -0.00032 0.00000 -0.00310 -0.00311 1.59919 A6 1.99912 0.00003 0.00000 0.00057 0.00057 1.99969 A7 2.11448 0.00120 0.00000 0.00404 0.00403 2.11851 A8 2.05251 -0.00057 0.00000 -0.00020 -0.00022 2.05230 A9 2.05151 -0.00057 0.00000 -0.00094 -0.00096 2.05055 A10 1.81140 -0.00011 0.00000 -0.00363 -0.00362 1.80778 A11 2.08402 0.00004 0.00000 0.00131 0.00129 2.08531 A12 2.07163 0.00001 0.00000 0.00180 0.00178 2.07341 A13 1.76234 0.00030 0.00000 -0.00276 -0.00276 1.75958 A14 1.61105 -0.00039 0.00000 -0.00179 -0.00178 1.60926 A15 1.99762 0.00005 0.00000 0.00131 0.00130 1.99892 A16 1.81140 -0.00011 0.00000 -0.00362 -0.00361 1.80779 A17 1.61105 -0.00039 0.00000 -0.00180 -0.00180 1.60925 A18 1.76234 0.00030 0.00000 -0.00276 -0.00276 1.75958 A19 2.07163 0.00001 0.00000 0.00180 0.00179 2.07342 A20 2.08401 0.00004 0.00000 0.00131 0.00129 2.08530 A21 1.99762 0.00005 0.00000 0.00131 0.00130 1.99892 A22 2.11448 0.00120 0.00000 0.00404 0.00403 2.11851 A23 2.05151 -0.00057 0.00000 -0.00094 -0.00095 2.05055 A24 2.05251 -0.00057 0.00000 -0.00021 -0.00022 2.05229 A25 1.80917 -0.00031 0.00000 -0.00169 -0.00169 1.80749 A26 1.60230 -0.00032 0.00000 -0.00310 -0.00310 1.59920 A27 1.76474 0.00026 0.00000 0.00060 0.00060 1.76535 A28 2.07145 0.00010 0.00000 0.00035 0.00034 2.07178 A29 2.08701 0.00006 0.00000 0.00122 0.00122 2.08822 A30 1.99912 0.00003 0.00000 0.00057 0.00057 1.99969 D1 1.12251 -0.00029 0.00000 0.00375 0.00375 1.12626 D2 -1.63118 -0.00032 0.00000 -0.00431 -0.00432 -1.63549 D3 3.06799 -0.00015 0.00000 0.00390 0.00391 3.07190 D4 0.31430 -0.00018 0.00000 -0.00416 -0.00416 0.31014 D5 -0.61901 0.00023 0.00000 0.00833 0.00833 -0.61068 D6 2.91048 0.00021 0.00000 0.00027 0.00027 2.91075 D7 0.00002 0.00000 0.00000 0.00004 0.00004 0.00005 D8 -2.09653 0.00004 0.00000 0.00090 0.00090 -2.09563 D9 2.17171 0.00005 0.00000 0.00096 0.00096 2.17267 D10 -2.17168 -0.00005 0.00000 -0.00088 -0.00088 -2.17256 D11 2.01495 -0.00001 0.00000 -0.00001 -0.00002 2.01494 D12 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D13 2.09657 -0.00004 0.00000 -0.00083 -0.00082 2.09574 D14 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D15 -2.01492 0.00001 0.00000 0.00010 0.00010 -2.01482 D16 -1.12366 0.00019 0.00000 -0.00280 -0.00280 -1.12647 D17 -3.06626 -0.00012 0.00000 0.00255 0.00255 -3.06371 D18 0.62968 -0.00034 0.00000 -0.00649 -0.00649 0.62319 D19 1.63024 0.00022 0.00000 0.00541 0.00541 1.63565 D20 -0.31235 -0.00010 0.00000 0.01076 0.01076 -0.30159 D21 -2.89960 -0.00031 0.00000 0.00173 0.00172 -2.89788 D22 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D23 2.09983 -0.00013 0.00000 0.00068 0.00068 2.10051 D24 -2.16824 -0.00013 0.00000 0.00123 0.00123 -2.16701 D25 2.16828 0.00013 0.00000 -0.00115 -0.00115 2.16713 D26 -2.01510 0.00000 0.00000 -0.00051 -0.00050 -2.01561 D27 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D28 -2.09979 0.00013 0.00000 -0.00060 -0.00060 -2.10039 D29 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D30 2.01514 0.00000 0.00000 0.00059 0.00059 2.01573 D31 1.12364 -0.00019 0.00000 0.00276 0.00276 1.12640 D32 -1.63026 -0.00022 0.00000 -0.00545 -0.00545 -1.63571 D33 -0.62971 0.00034 0.00000 0.00645 0.00646 -0.62325 D34 2.89958 0.00031 0.00000 -0.00176 -0.00176 2.89783 D35 3.06623 0.00012 0.00000 -0.00258 -0.00258 3.06365 D36 0.31234 0.00010 0.00000 -0.01079 -0.01079 0.30155 D37 -1.12253 0.00029 0.00000 -0.00378 -0.00378 -1.12631 D38 0.61900 -0.00023 0.00000 -0.00836 -0.00836 0.61064 D39 -3.06800 0.00015 0.00000 -0.00393 -0.00393 -3.07193 D40 1.63116 0.00032 0.00000 0.00428 0.00428 1.63544 D41 -2.91050 -0.00021 0.00000 -0.00030 -0.00030 -2.91080 D42 -0.31432 0.00018 0.00000 0.00413 0.00413 -0.31018 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.006766 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-1.486857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.900629 3.771324 1.574932 2 6 0 -6.514310 2.585854 1.215538 3 6 0 -6.576675 1.513929 2.087372 4 6 0 -4.542908 0.963071 2.346235 5 6 0 -3.858366 1.866526 1.553656 6 6 0 -3.865798 3.220202 1.834032 7 1 0 -5.811243 4.563013 0.854554 8 1 0 -6.621300 2.378426 0.164454 9 1 0 -3.626453 1.567357 0.545704 10 1 0 -3.879690 3.534316 2.861373 11 1 0 -3.378526 3.904169 1.164360 12 1 0 -5.972954 4.101326 2.594814 13 1 0 -6.996406 0.583652 1.752210 14 1 0 -6.701110 1.707018 3.137026 15 1 0 -4.588202 1.134654 3.405976 16 1 0 -4.576373 -0.071806 2.060176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382428 0.000000 3 C 2.411528 1.383115 0.000000 4 C 3.213191 2.792548 2.122890 0.000000 5 C 2.792767 2.772327 2.792558 1.383116 0.000000 6 C 2.124007 2.792767 3.213161 2.411528 1.382428 7 H 1.074107 2.129265 3.376779 4.097971 3.401987 8 H 2.109261 1.076685 2.108782 3.329131 3.134602 9 H 3.329963 3.134602 3.329174 2.108782 1.076685 10 H 2.407342 3.248011 3.457568 2.704908 2.119459 11 H 2.558754 3.402016 4.097970 3.376784 2.129269 12 H 1.074379 2.119463 2.704921 3.457667 3.248049 13 H 3.375412 2.128202 1.074208 2.552739 3.395951 14 H 2.709662 2.121171 1.074497 2.415914 3.257867 15 H 3.468028 3.257897 2.415904 1.074497 2.121176 16 H 4.093747 3.395905 2.552744 1.074208 2.128198 6 7 8 9 10 6 C 0.000000 7 H 2.558765 0.000000 8 H 3.329995 2.429990 0.000000 9 H 2.109259 3.720571 3.126067 0.000000 10 H 1.074379 2.969249 4.015704 3.048833 0.000000 11 H 1.074107 2.539324 3.720657 2.429999 1.807708 12 H 2.407337 1.807708 3.048833 4.015708 2.185019 13 H 4.093751 4.248024 2.425466 3.712130 4.432898 14 H 3.467926 3.762745 3.048499 4.023427 3.372746 15 H 2.709684 4.445136 4.023422 3.048499 2.560657 16 H 3.375408 4.945703 3.712025 2.425454 3.759176 11 12 13 14 15 11 H 0.000000 12 H 2.969196 0.000000 13 H 4.945751 3.759184 0.000000 14 H 4.445048 2.560647 1.807448 0.000000 15 H 3.762762 3.372932 2.972876 2.205519 0.000000 16 H 4.248024 4.432980 2.526070 2.972933 1.807447 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 -1.062050 1.205870 0.178565 2 6 0 -1.386161 0.000242 -0.415169 3 6 0 -1.061400 -1.205657 0.179260 4 6 0 1.061490 -1.205597 0.179208 5 6 0 1.386166 0.000354 -0.415165 6 6 0 1.061957 1.205931 0.178617 7 1 0 -1.269729 2.124890 -0.337167 8 1 0 -1.563029 -0.000925 -1.477227 9 1 0 1.563037 -0.000753 -1.477223 10 1 0 1.092437 1.278086 1.250136 11 1 0 1.269595 2.124994 -0.337054 12 1 0 -1.092582 1.278085 1.250079 13 1 0 -1.262973 -2.123126 -0.341836 14 1 0 -1.102692 -1.282543 1.250206 15 1 0 1.102827 -1.282549 1.250148 16 1 0 1.263097 -2.123021 -0.341953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361401 3.7912777 2.3945939 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 229.1680365649 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000008 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) = -231.602738041 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.001910264 -0.000093391 -0.000618268 2 6 -0.000256346 0.000568235 0.000855633 3 6 -0.000756932 -0.000037827 -0.000820459 4 6 0.000805081 -0.000461009 -0.000621325 5 6 0.000295544 0.000418501 0.000925491 6 6 0.001695043 -0.001069446 -0.000158974 7 1 -0.000045603 -0.000111534 -0.000070220 8 1 0.000342602 0.000095291 0.000256390 9 1 -0.000298692 0.000269077 0.000174707 10 1 -0.000057839 -0.000006110 -0.000006716 11 1 -0.000001139 -0.000123914 -0.000064896 12 1 0.000047275 -0.000034958 0.000006658 13 1 -0.000365196 0.000208673 0.000059397 14 1 0.000671993 0.000020714 0.000041441 15 1 -0.000561258 0.000355228 -0.000115708 16 1 0.000395731 0.000002472 0.000156848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910264 RMS 0.000549933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616734 RMS 0.000303420 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 --- -0.22730 0.00587 0.00833 0.01397 0.01885 Eigenvalues --- 0.01998 0.04110 0.04123 0.05295 0.06234 Eigenvalues --- 0.06235 0.06442 0.06637 0.06845 0.07365 Eigenvalues --- 0.07869 0.08197 0.08273 0.08337 0.08661 Eigenvalues --- 0.09711 0.10053 0.14932 0.14942 0.15967 Eigenvalues --- 0.16945 0.19257 0.28358 0.34504 0.34514 Eigenvalues --- 0.34514 0.34521 0.34526 0.34526 0.34529 Eigenvalues --- 0.34570 0.34646 0.37302 0.38569 0.40784 Eigenvalues --- 0.41641 0.472001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.64524 -0.50150 -0.17436 -0.17434 0.16904 R5 D4 D42 A25 A1 1 0.16900 -0.15535 0.15529 -0.11759 -0.11748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 -0.17434 0.00097 -0.22730 2 R2 -0.58201 0.64524 0.00002 0.00587 3 R3 0.00412 0.00361 0.00053 0.00833 4 R4 0.00303 0.00235 0.00000 0.01397 5 R5 -0.05298 0.16900 -0.00042 0.01885 6 R6 0.00001 -0.02153 0.00000 0.01998 7 R7 0.58259 -0.50150 -0.00010 0.04110 8 R8 -0.00409 0.00633 0.00000 0.04123 9 R9 -0.00301 0.00229 0.00000 0.05295 10 R10 -0.05295 0.16904 -0.00002 0.06234 11 R11 -0.00300 0.00229 -0.00007 0.06235 12 R12 -0.00409 0.00633 0.00000 0.06442 13 R13 0.05304 -0.17436 0.00000 0.06637 14 R14 0.00001 -0.02152 0.00020 0.06845 15 R15 0.00304 0.00235 -0.00010 0.07365 16 R16 0.00412 0.00362 0.00000 0.07869 17 A1 0.10947 -0.11748 -0.00017 0.08197 18 A2 -0.04540 0.04204 0.00000 0.08273 19 A3 -0.01467 0.03187 -0.00028 0.08337 20 A4 0.04365 -0.00074 0.00000 0.08661 21 A5 0.00059 -0.05853 0.00009 0.09711 22 A6 -0.02157 0.01884 0.00009 0.10053 23 A7 0.00012 0.06070 0.00000 0.14932 24 A8 -0.00664 -0.02313 -0.00004 0.14942 25 A9 0.00665 -0.01850 0.00000 0.15967 26 A10 -0.10998 0.07649 -0.00091 0.16945 27 A11 0.04497 -0.04219 0.00000 0.19257 28 A12 0.01543 -0.00215 0.00114 0.28358 29 A13 -0.04385 0.00467 -0.00002 0.34504 30 A14 0.00013 0.01897 0.00000 0.34514 31 A15 0.02189 -0.00816 0.00000 0.34514 32 A16 -0.10987 0.07647 0.00000 0.34521 33 A17 0.00001 0.01899 0.00000 0.34526 34 A18 -0.04398 0.00473 0.00000 0.34526 35 A19 0.01546 -0.00216 -0.00003 0.34529 36 A20 0.04501 -0.04220 -0.00009 0.34570 37 A21 0.02187 -0.00817 0.00000 0.34646 38 A22 0.00006 0.06076 -0.00073 0.37302 39 A23 0.00661 -0.01848 0.00000 0.38569 40 A24 -0.00668 -0.02317 0.00000 0.40784 41 A25 0.10958 -0.11759 -0.00025 0.41641 42 A26 0.00047 -0.05841 -0.00194 0.47200 43 A27 0.04352 -0.00069 0.000001000.00000 44 A28 -0.01464 0.03182 0.000001000.00000 45 A29 -0.04535 0.04206 0.000001000.00000 46 A30 -0.02158 0.01883 0.000001000.00000 47 D1 0.05606 -0.04027 0.000001000.00000 48 D2 0.05430 -0.09173 0.000001000.00000 49 D3 0.16594 -0.10389 0.000001000.00000 50 D4 0.16418 -0.15535 0.000001000.00000 51 D5 -0.00491 0.08856 0.000001000.00000 52 D6 -0.00667 0.03711 0.000001000.00000 53 D7 -0.00001 0.00015 0.000001000.00000 54 D8 -0.00378 0.00448 0.000001000.00000 55 D9 0.01283 -0.00124 0.000001000.00000 56 D10 -0.01281 0.00154 0.000001000.00000 57 D11 -0.01658 0.00587 0.000001000.00000 58 D12 0.00003 0.00015 0.000001000.00000 59 D13 0.00374 -0.00415 0.000001000.00000 60 D14 -0.00003 0.00018 0.000001000.00000 61 D15 0.01658 -0.00554 0.000001000.00000 62 D16 0.05517 -0.05820 0.000001000.00000 63 D17 0.16509 -0.09735 0.000001000.00000 64 D18 -0.00559 0.00974 0.000001000.00000 65 D19 0.05416 -0.00778 0.000001000.00000 66 D20 0.16409 -0.04693 0.000001000.00000 67 D21 -0.00660 0.06016 0.000001000.00000 68 D22 0.00001 0.00018 0.000001000.00000 69 D23 -0.00425 0.01789 0.000001000.00000 70 D24 0.01233 0.01450 0.000001000.00000 71 D25 -0.01235 -0.01414 0.000001000.00000 72 D26 -0.01661 0.00357 0.000001000.00000 73 D27 -0.00003 0.00018 0.000001000.00000 74 D28 0.00429 -0.01753 0.000001000.00000 75 D29 0.00003 0.00018 0.000001000.00000 76 D30 0.01661 -0.00321 0.000001000.00000 77 D31 -0.05534 0.05810 0.000001000.00000 78 D32 -0.05395 0.00756 0.000001000.00000 79 D33 0.00548 -0.00984 0.000001000.00000 80 D34 0.00687 -0.06039 0.000001000.00000 81 D35 -0.16533 0.09730 0.000001000.00000 82 D36 -0.16393 0.04676 0.000001000.00000 83 D37 -0.05589 0.04007 0.000001000.00000 84 D38 0.00502 -0.08869 0.000001000.00000 85 D39 -0.16570 0.10370 0.000001000.00000 86 D40 -0.05451 0.09167 0.000001000.00000 87 D41 0.00639 -0.03710 0.000001000.00000 88 D42 -0.16433 0.15529 0.000001000.00000 RFO step: Lambda0=4.168515204D-06 Lambda=-6.46937743D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00452032 RMS(Int)= 0.00002936 Iteration 2 RMS(Cart)= 0.00002099 RMS(Int)= 0.00002274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00085 0.00000 -0.00152 -0.00152 2.61089 R2 4.01379 0.00162 0.00000 0.02023 0.02023 4.03402 R3 2.02977 -0.00004 0.00000 -0.00048 -0.00048 2.02929 R4 2.03028 -0.00001 0.00000 -0.00014 -0.00014 2.03014 R5 2.61371 -0.00040 0.00000 -0.00408 -0.00408 2.60963 R6 2.03464 -0.00030 0.00000 0.00031 0.00031 2.03495 R7 4.01168 0.00076 0.00000 0.03526 0.03526 4.04694 R8 2.02996 -0.00006 0.00000 -0.00068 -0.00068 2.02928 R9 2.03050 -0.00003 0.00000 -0.00041 -0.00041 2.03009 R10 2.61371 -0.00040 0.00000 -0.00407 -0.00407 2.60964 R11 2.03050 -0.00003 0.00000 -0.00041 -0.00041 2.03009 R12 2.02996 -0.00006 0.00000 -0.00068 -0.00068 2.02928 R13 2.61241 -0.00085 0.00000 -0.00153 -0.00153 2.61088 R14 2.03464 -0.00030 0.00000 0.00031 0.00031 2.03495 R15 2.03028 -0.00001 0.00000 -0.00014 -0.00014 2.03014 R16 2.02977 -0.00004 0.00000 -0.00048 -0.00048 2.02929 A1 1.80749 -0.00002 0.00000 -0.00197 -0.00197 1.80552 A2 2.08822 -0.00009 0.00000 0.00018 0.00018 2.08839 A3 2.07179 0.00004 0.00000 0.00087 0.00086 2.07265 A4 1.76536 0.00020 0.00000 -0.00028 -0.00028 1.76508 A5 1.59919 -0.00019 0.00000 -0.00345 -0.00345 1.59574 A6 1.99969 0.00006 0.00000 0.00196 0.00195 2.00164 A7 2.11851 0.00041 0.00000 0.00039 0.00036 2.11887 A8 2.05230 -0.00027 0.00000 0.00180 0.00177 2.05407 A9 2.05055 -0.00017 0.00000 0.00262 0.00258 2.05314 A10 1.80778 0.00011 0.00000 -0.00472 -0.00472 1.80306 A11 2.08531 -0.00007 0.00000 0.00106 0.00100 2.08631 A12 2.07341 0.00003 0.00000 0.00520 0.00513 2.07854 A13 1.75958 0.00032 0.00000 -0.00618 -0.00617 1.75340 A14 1.60926 -0.00052 0.00000 -0.00942 -0.00940 1.59986 A15 1.99892 0.00009 0.00000 0.00446 0.00437 2.00329 A16 1.80779 0.00011 0.00000 -0.00469 -0.00469 1.80310 A17 1.60925 -0.00052 0.00000 -0.00946 -0.00945 1.59980 A18 1.75958 0.00032 0.00000 -0.00613 -0.00613 1.75345 A19 2.07342 0.00003 0.00000 0.00523 0.00516 2.07858 A20 2.08530 -0.00007 0.00000 0.00102 0.00096 2.08626 A21 1.99892 0.00009 0.00000 0.00445 0.00436 2.00329 A22 2.11851 0.00041 0.00000 0.00040 0.00037 2.11887 A23 2.05055 -0.00017 0.00000 0.00262 0.00259 2.05314 A24 2.05229 -0.00027 0.00000 0.00179 0.00176 2.05406 A25 1.80749 -0.00002 0.00000 -0.00199 -0.00199 1.80550 A26 1.59920 -0.00019 0.00000 -0.00341 -0.00341 1.59579 A27 1.76535 0.00020 0.00000 -0.00032 -0.00032 1.76503 A28 2.07178 0.00004 0.00000 0.00083 0.00082 2.07261 A29 2.08822 -0.00009 0.00000 0.00022 0.00021 2.08844 A30 1.99969 0.00006 0.00000 0.00196 0.00195 2.00164 D1 1.12626 -0.00035 0.00000 0.00732 0.00732 1.13358 D2 -1.63549 -0.00020 0.00000 -0.00743 -0.00743 -1.64292 D3 3.07190 -0.00015 0.00000 0.00567 0.00567 3.07756 D4 0.31014 0.00000 0.00000 -0.00909 -0.00909 0.30105 D5 -0.61068 -0.00012 0.00000 0.01230 0.01230 -0.59838 D6 2.91075 0.00003 0.00000 -0.00245 -0.00245 2.90830 D7 0.00005 0.00000 0.00000 0.00027 0.00027 0.00033 D8 -2.09563 0.00002 0.00000 0.00075 0.00075 -2.09488 D9 2.17267 -0.00002 0.00000 -0.00043 -0.00043 2.17224 D10 -2.17256 0.00002 0.00000 0.00099 0.00100 -2.17157 D11 2.01494 0.00004 0.00000 0.00147 0.00147 2.01641 D12 0.00006 0.00000 0.00000 0.00029 0.00029 0.00035 D13 2.09574 -0.00002 0.00000 -0.00018 -0.00018 2.09557 D14 0.00006 0.00000 0.00000 0.00030 0.00030 0.00036 D15 -2.01482 -0.00004 0.00000 -0.00088 -0.00088 -2.01570 D16 -1.12647 0.00029 0.00000 -0.00621 -0.00620 -1.13267 D17 -3.06371 -0.00015 0.00000 0.00426 0.00427 -3.05944 D18 0.62319 -0.00026 0.00000 -0.01848 -0.01851 0.60468 D19 1.63565 0.00012 0.00000 0.00836 0.00837 1.64403 D20 -0.30159 -0.00032 0.00000 0.01883 0.01885 -0.28274 D21 -2.89788 -0.00043 0.00000 -0.00391 -0.00393 -2.90181 D22 0.00006 0.00000 0.00000 0.00028 0.00028 0.00034 D23 2.10051 -0.00011 0.00000 0.00202 0.00202 2.10253 D24 -2.16701 -0.00010 0.00000 0.00359 0.00360 -2.16341 D25 2.16713 0.00010 0.00000 -0.00301 -0.00302 2.16411 D26 -2.01561 -0.00001 0.00000 -0.00128 -0.00128 -2.01688 D27 0.00006 0.00000 0.00000 0.00030 0.00030 0.00036 D28 -2.10039 0.00011 0.00000 -0.00143 -0.00143 -2.10182 D29 0.00006 0.00000 0.00000 0.00031 0.00031 0.00037 D30 2.01573 0.00001 0.00000 0.00188 0.00189 2.01762 D31 1.12640 -0.00029 0.00000 0.00593 0.00592 1.13233 D32 -1.63571 -0.00012 0.00000 -0.00865 -0.00866 -1.64437 D33 -0.62325 0.00026 0.00000 0.01823 0.01826 -0.60499 D34 2.89783 0.00043 0.00000 0.00365 0.00368 2.90150 D35 3.06365 0.00015 0.00000 -0.00448 -0.00450 3.05916 D36 0.30155 0.00032 0.00000 -0.01906 -0.01908 0.28247 D37 -1.12631 0.00035 0.00000 -0.00757 -0.00757 -1.13388 D38 0.61064 0.00012 0.00000 -0.01253 -0.01253 0.59811 D39 -3.07193 0.00016 0.00000 -0.00587 -0.00587 -3.07780 D40 1.63544 0.00020 0.00000 0.00719 0.00719 1.64263 D41 -2.91080 -0.00003 0.00000 0.00223 0.00223 -2.90856 D42 -0.31018 0.00000 0.00000 0.00889 0.00889 -0.30129 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.017584 0.001800 NO RMS Displacement 0.004525 0.001200 NO Predicted change in Energy=-3.040566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.905998 3.771874 1.574244 2 6 0 -6.516714 2.586010 1.214198 3 6 0 -6.585242 1.518002 2.086952 4 6 0 -4.533603 0.962175 2.347849 5 6 0 -3.855944 1.865450 1.552912 6 6 0 -3.860944 3.217973 1.834912 7 1 0 -5.816237 4.563352 0.854057 8 1 0 -6.629714 2.380302 0.163237 9 1 0 -3.618098 1.565015 0.546546 10 1 0 -3.878929 3.531577 2.862269 11 1 0 -3.373978 3.902127 1.165614 12 1 0 -5.975267 4.099750 2.594945 13 1 0 -6.998695 0.585577 1.751106 14 1 0 -6.699784 1.708816 3.137925 15 1 0 -4.588495 1.136416 3.406481 16 1 0 -4.573300 -0.071383 2.059166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381623 0.000000 3 C 2.409186 1.380954 0.000000 4 C 3.221233 2.802630 2.141549 0.000000 5 C 2.799577 2.777343 2.802675 1.380961 0.000000 6 C 2.134713 2.799603 3.221059 2.409191 1.381618 7 H 1.073855 2.128439 3.374249 4.104272 3.407320 8 H 2.109782 1.076849 2.108605 3.343246 3.144848 9 H 3.340790 3.144863 3.343501 2.108615 1.076849 10 H 2.413661 3.250869 3.461175 2.700936 2.119180 11 H 2.568086 3.407538 4.104282 3.374275 2.128461 12 H 1.074305 2.119207 2.701027 3.461767 3.251071 13 H 3.373093 2.126572 1.073850 2.564099 3.399153 14 H 2.707657 2.122195 1.074279 2.423640 3.259483 15 H 3.469661 3.259671 2.423585 1.074278 2.122225 16 H 4.096566 3.398906 2.564142 1.073851 2.126549 6 7 8 9 10 6 C 0.000000 7 H 2.568131 0.000000 8 H 3.340999 2.429956 0.000000 9 H 2.109770 3.730470 3.143477 0.000000 10 H 1.074306 2.975002 4.022067 3.049258 0.000000 11 H 1.073854 2.549297 3.731023 2.430007 1.808568 12 H 2.413616 1.808566 3.049263 4.022072 2.188359 13 H 4.096585 4.245657 2.424564 3.720040 4.432442 14 H 3.469064 3.760995 3.050339 4.028984 3.369817 15 H 2.707773 4.445910 4.028952 3.050343 2.556648 16 H 3.373070 4.947520 3.719427 2.424505 3.756121 11 12 13 14 15 11 H 0.000000 12 H 2.974684 0.000000 13 H 4.947816 3.756179 0.000000 14 H 4.445403 2.556622 1.809498 0.000000 15 H 3.761076 3.370916 2.975358 2.203930 0.000000 16 H 4.245656 4.432935 2.531607 2.975695 1.809494 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 -1.067583 1.204749 0.178739 2 6 0 -1.388666 -0.000156 -0.416232 3 6 0 -1.070553 -1.204435 0.180048 4 6 0 1.070996 -1.204156 0.179737 5 6 0 1.388676 0.000405 -0.416221 6 6 0 1.067130 1.205032 0.179052 7 1 0 -1.274948 2.123751 -0.336623 8 1 0 -1.571721 -0.001154 -1.477408 9 1 0 1.571756 -0.000237 -1.477393 10 1 0 1.093812 1.275263 1.250728 11 1 0 1.274349 2.124277 -0.335935 12 1 0 -1.094547 1.275354 1.250383 13 1 0 -1.265512 -2.121891 -0.342848 14 1 0 -1.101608 -1.281258 1.251127 15 1 0 1.102321 -1.281371 1.250779 16 1 0 1.266095 -2.121364 -0.343542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5418132 3.7615404 2.3851001 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 228.9337144932 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000001 -0.000068 Ang= -0.01 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) = -231.602760710 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.000695302 0.000641341 -0.000332045 2 6 -0.001145491 -0.000287597 0.001042517 3 6 -0.000406881 -0.000573309 -0.001351406 4 6 0.000368028 -0.000783097 -0.001252183 5 6 0.000570015 -0.000752287 0.001259620 6 6 -0.000180939 0.000878229 -0.000442775 7 1 -0.000035189 0.000121022 -0.000025469 8 1 0.000663763 -0.000035914 0.000467816 9 1 -0.000682716 0.000328322 0.000296353 10 1 0.000155059 0.000019907 -0.000035318 11 1 0.000092702 0.000084466 -0.000011343 12 1 -0.000109784 0.000089156 -0.000069059 13 1 -0.000691274 0.000081162 0.000310726 14 1 0.000497363 0.000107453 -0.000110779 15 1 -0.000338554 0.000336692 -0.000218085 16 1 0.000548596 -0.000255546 0.000471430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351406 RMS 0.000553831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117517 RMS 0.000325136 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 --- -0.22552 0.00584 0.01014 0.01403 0.01443 Eigenvalues --- 0.01987 0.04100 0.04498 0.05277 0.06259 Eigenvalues --- 0.06265 0.06422 0.06601 0.06758 0.07350 Eigenvalues --- 0.07870 0.08203 0.08277 0.08288 0.08668 Eigenvalues --- 0.09694 0.10054 0.14999 0.15014 0.15910 Eigenvalues --- 0.17148 0.19219 0.28434 0.34505 0.34514 Eigenvalues --- 0.34514 0.34521 0.34526 0.34526 0.34538 Eigenvalues --- 0.34572 0.34646 0.37352 0.38598 0.40786 Eigenvalues --- 0.41870 0.472371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.63079 -0.52458 -0.17328 -0.17327 0.17132 R5 D42 D4 A25 A1 1 0.17130 0.14150 -0.14137 -0.11981 -0.11972 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 -0.17327 -0.00064 -0.22552 2 R2 -0.58062 0.63079 0.00000 0.00584 3 R3 0.00419 0.00358 -0.00003 0.01014 4 R4 0.00311 0.00228 0.00000 0.01403 5 R5 -0.05289 0.17130 -0.00028 0.01443 6 R6 0.00007 -0.02064 0.00000 0.01987 7 R7 0.58363 -0.52458 0.00000 0.04100 8 R8 -0.00402 0.00637 -0.00044 0.04498 9 R9 -0.00293 0.00246 0.00000 0.05277 10 R10 -0.05287 0.17132 0.00001 0.06259 11 R11 -0.00293 0.00246 0.00010 0.06265 12 R12 -0.00401 0.00637 0.00000 0.06422 13 R13 0.05322 -0.17328 0.00000 0.06601 14 R14 0.00007 -0.02063 0.00028 0.06758 15 R15 0.00311 0.00227 -0.00015 0.07350 16 R16 0.00419 0.00358 0.00000 0.07870 17 A1 0.10875 -0.11972 -0.00025 0.08203 18 A2 -0.04505 0.04284 0.00000 0.08277 19 A3 -0.01430 0.03075 -0.00014 0.08288 20 A4 0.04362 -0.00575 0.00000 0.08668 21 A5 0.00138 -0.05234 -0.00010 0.09694 22 A6 -0.02131 0.01877 -0.00001 0.10054 23 A7 0.00027 0.05516 0.00000 0.14999 24 A8 -0.00678 -0.02401 0.00007 0.15014 25 A9 0.00686 -0.01821 0.00000 0.15910 26 A10 -0.11082 0.07636 0.00051 0.17148 27 A11 0.04370 -0.03815 0.00000 0.19219 28 A12 0.01404 -0.00479 0.00177 0.28434 29 A13 -0.04356 0.00598 -0.00007 0.34505 30 A14 0.00116 0.01859 0.00000 0.34514 31 A15 0.02095 -0.00801 0.00000 0.34514 32 A16 -0.11071 0.07630 0.00001 0.34521 33 A17 0.00104 0.01867 0.00000 0.34526 34 A18 -0.04369 0.00600 0.00000 0.34526 35 A19 0.01408 -0.00484 -0.00021 0.34538 36 A20 0.04375 -0.03812 0.00009 0.34572 37 A21 0.02094 -0.00801 0.00000 0.34646 38 A22 0.00025 0.05518 -0.00136 0.37352 39 A23 0.00681 -0.01817 0.00000 0.38598 40 A24 -0.00683 -0.02402 0.00000 0.40786 41 A25 0.10886 -0.11981 0.00160 0.41870 42 A26 0.00126 -0.05227 -0.00075 0.47237 43 A27 0.04349 -0.00566 0.000001000.00000 44 A28 -0.01426 0.03072 0.000001000.00000 45 A29 -0.04501 0.04283 0.000001000.00000 46 A30 -0.02132 0.01876 0.000001000.00000 47 D1 0.05780 -0.03497 0.000001000.00000 48 D2 0.05534 -0.07034 0.000001000.00000 49 D3 0.16725 -0.10601 0.000001000.00000 50 D4 0.16479 -0.14137 0.000001000.00000 51 D5 -0.00378 0.08822 0.000001000.00000 52 D6 -0.00624 0.05285 0.000001000.00000 53 D7 0.00000 -0.00012 0.000001000.00000 54 D8 -0.00371 0.00310 0.000001000.00000 55 D9 0.01260 -0.00345 0.000001000.00000 56 D10 -0.01257 0.00322 0.000001000.00000 57 D11 -0.01628 0.00643 0.000001000.00000 58 D12 0.00003 -0.00012 0.000001000.00000 59 D13 0.00368 -0.00332 0.000001000.00000 60 D14 -0.00003 -0.00010 0.000001000.00000 61 D15 0.01628 -0.00665 0.000001000.00000 62 D16 0.05380 -0.06466 0.000001000.00000 63 D17 0.16428 -0.10728 0.000001000.00000 64 D18 -0.00707 0.00202 0.000001000.00000 65 D19 0.05352 -0.03049 0.000001000.00000 66 D20 0.16400 -0.07311 0.000001000.00000 67 D21 -0.00735 0.03619 0.000001000.00000 68 D22 0.00000 -0.00007 0.000001000.00000 69 D23 -0.00415 0.01350 0.000001000.00000 70 D24 0.01224 0.01011 0.000001000.00000 71 D25 -0.01228 -0.01028 0.000001000.00000 72 D26 -0.01643 0.00330 0.000001000.00000 73 D27 -0.00003 -0.00009 0.000001000.00000 74 D28 0.00418 -0.01369 0.000001000.00000 75 D29 0.00003 -0.00011 0.000001000.00000 76 D30 0.01642 -0.00351 0.000001000.00000 77 D31 -0.05398 0.06483 0.000001000.00000 78 D32 -0.05331 0.03052 0.000001000.00000 79 D33 0.00696 -0.00189 0.000001000.00000 80 D34 0.00763 -0.03620 0.000001000.00000 81 D35 -0.16452 0.10745 0.000001000.00000 82 D36 -0.16385 0.07313 0.000001000.00000 83 D37 -0.05761 0.03500 0.000001000.00000 84 D38 0.00390 -0.08816 0.000001000.00000 85 D39 -0.16701 0.10598 0.000001000.00000 86 D40 -0.05555 0.07051 0.000001000.00000 87 D41 0.00596 -0.05264 0.000001000.00000 88 D42 -0.16495 0.14150 0.000001000.00000 RFO step: Lambda0=1.825090242D-06 Lambda=-3.73037949D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258663 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 0.00083 0.00000 0.00107 0.00107 2.61195 R2 4.03402 -0.00016 0.00000 0.00234 0.00234 4.03637 R3 2.02929 0.00010 0.00000 0.00019 0.00019 2.02948 R4 2.03014 -0.00003 0.00000 -0.00007 -0.00007 2.03007 R5 2.60963 -0.00024 0.00000 0.00018 0.00018 2.60981 R6 2.03495 -0.00052 0.00000 -0.00078 -0.00078 2.03417 R7 4.04694 0.00072 0.00000 0.00223 0.00223 4.04918 R8 2.02928 0.00010 0.00000 0.00018 0.00018 2.02946 R9 2.03009 -0.00014 0.00000 -0.00036 -0.00036 2.02973 R10 2.60964 -0.00023 0.00000 0.00019 0.00019 2.60982 R11 2.03009 -0.00014 0.00000 -0.00037 -0.00037 2.02973 R12 2.02928 0.00010 0.00000 0.00018 0.00018 2.02946 R13 2.61088 0.00082 0.00000 0.00106 0.00106 2.61194 R14 2.03495 -0.00052 0.00000 -0.00078 -0.00078 2.03417 R15 2.03014 -0.00003 0.00000 -0.00007 -0.00007 2.03007 R16 2.02929 0.00010 0.00000 0.00018 0.00018 2.02948 A1 1.80552 -0.00012 0.00000 -0.00209 -0.00209 1.80343 A2 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A3 2.07265 0.00000 0.00000 0.00056 0.00055 2.07320 A4 1.76508 0.00015 0.00000 -0.00203 -0.00203 1.76305 A5 1.59574 0.00003 0.00000 0.00067 0.00067 1.59642 A6 2.00164 -0.00005 0.00000 0.00040 0.00040 2.00204 A7 2.11887 0.00112 0.00000 0.00307 0.00307 2.12194 A8 2.05407 -0.00056 0.00000 -0.00181 -0.00182 2.05225 A9 2.05314 -0.00060 0.00000 -0.00151 -0.00151 2.05163 A10 1.80306 -0.00019 0.00000 -0.00200 -0.00200 1.80106 A11 2.08631 0.00014 0.00000 0.00214 0.00214 2.08845 A12 2.07854 -0.00014 0.00000 -0.00128 -0.00129 2.07725 A13 1.75340 0.00052 0.00000 0.00222 0.00222 1.75562 A14 1.59986 -0.00027 0.00000 -0.00197 -0.00198 1.59788 A15 2.00329 -0.00003 0.00000 -0.00007 -0.00007 2.00323 A16 1.80310 -0.00019 0.00000 -0.00199 -0.00199 1.80111 A17 1.59980 -0.00027 0.00000 -0.00199 -0.00200 1.59781 A18 1.75345 0.00052 0.00000 0.00224 0.00224 1.75569 A19 2.07858 -0.00014 0.00000 -0.00127 -0.00127 2.07731 A20 2.08626 0.00014 0.00000 0.00212 0.00212 2.08838 A21 2.00329 -0.00003 0.00000 -0.00007 -0.00007 2.00322 A22 2.11887 0.00112 0.00000 0.00307 0.00307 2.12194 A23 2.05314 -0.00060 0.00000 -0.00151 -0.00151 2.05163 A24 2.05406 -0.00055 0.00000 -0.00181 -0.00181 2.05224 A25 1.80550 -0.00012 0.00000 -0.00211 -0.00210 1.80340 A26 1.59579 0.00003 0.00000 0.00069 0.00070 1.59649 A27 1.76503 0.00015 0.00000 -0.00205 -0.00205 1.76298 A28 2.07261 0.00000 0.00000 0.00054 0.00054 2.07315 A29 2.08844 0.00002 0.00000 0.00089 0.00088 2.08932 A30 2.00164 -0.00005 0.00000 0.00040 0.00040 2.00205 D1 1.13358 -0.00027 0.00000 0.00252 0.00252 1.13610 D2 -1.64292 -0.00002 0.00000 0.00367 0.00367 -1.63926 D3 3.07756 -0.00015 0.00000 -0.00107 -0.00107 3.07650 D4 0.30105 0.00010 0.00000 0.00008 0.00008 0.30114 D5 -0.59838 -0.00024 0.00000 0.00278 0.00278 -0.59560 D6 2.90830 0.00002 0.00000 0.00393 0.00393 2.91223 D7 0.00033 0.00000 0.00000 0.00006 0.00006 0.00038 D8 -2.09488 0.00001 0.00000 -0.00036 -0.00036 -2.09524 D9 2.17224 0.00004 0.00000 -0.00068 -0.00068 2.17156 D10 -2.17157 -0.00004 0.00000 0.00080 0.00080 -2.17077 D11 2.01641 -0.00003 0.00000 0.00039 0.00038 2.01679 D12 0.00035 0.00000 0.00000 0.00006 0.00006 0.00041 D13 2.09557 -0.00001 0.00000 0.00048 0.00048 2.09605 D14 0.00036 0.00000 0.00000 0.00007 0.00007 0.00042 D15 -2.01570 0.00003 0.00000 -0.00026 -0.00025 -2.01596 D16 -1.13267 0.00031 0.00000 -0.00262 -0.00262 -1.13529 D17 -3.05944 -0.00026 0.00000 -0.00498 -0.00498 -3.06442 D18 0.60468 -0.00018 0.00000 -0.00661 -0.00661 0.59807 D19 1.64403 0.00007 0.00000 -0.00383 -0.00383 1.64019 D20 -0.28274 -0.00051 0.00000 -0.00619 -0.00619 -0.28893 D21 -2.90181 -0.00042 0.00000 -0.00782 -0.00782 -2.90963 D22 0.00034 0.00000 0.00000 0.00005 0.00005 0.00039 D23 2.10253 -0.00026 0.00000 -0.00219 -0.00219 2.10034 D24 -2.16341 -0.00029 0.00000 -0.00243 -0.00243 -2.16584 D25 2.16411 0.00029 0.00000 0.00254 0.00254 2.16665 D26 -2.01688 0.00003 0.00000 0.00030 0.00030 -2.01658 D27 0.00036 0.00000 0.00000 0.00006 0.00006 0.00042 D28 -2.10182 0.00026 0.00000 0.00231 0.00231 -2.09951 D29 0.00037 0.00000 0.00000 0.00006 0.00006 0.00044 D30 2.01762 -0.00003 0.00000 -0.00018 -0.00018 2.01744 D31 1.13233 -0.00031 0.00000 0.00258 0.00258 1.13491 D32 -1.64437 -0.00006 0.00000 0.00379 0.00379 -1.64058 D33 -0.60499 0.00018 0.00000 0.00658 0.00658 -0.59841 D34 2.90150 0.00042 0.00000 0.00779 0.00779 2.90929 D35 3.05916 0.00027 0.00000 0.00496 0.00497 3.06412 D36 0.28247 0.00051 0.00000 0.00617 0.00617 0.28864 D37 -1.13388 0.00027 0.00000 -0.00257 -0.00258 -1.13646 D38 0.59811 0.00024 0.00000 -0.00282 -0.00282 0.59529 D39 -3.07780 0.00015 0.00000 0.00103 0.00103 -3.07677 D40 1.64263 0.00002 0.00000 -0.00372 -0.00372 1.63891 D41 -2.90856 -0.00001 0.00000 -0.00397 -0.00397 -2.91253 D42 -0.30129 -0.00010 0.00000 -0.00011 -0.00011 -0.30140 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.012687 0.001800 NO RMS Displacement 0.002587 0.001200 NO Predicted change in Energy=-1.774456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.906333 3.773165 1.574538 2 6 0 -6.514820 2.585375 1.214901 3 6 0 -6.586212 1.516485 2.086495 4 6 0 -4.533440 0.960328 2.347490 5 6 0 -3.858005 1.865904 1.553106 6 6 0 -3.860098 3.218943 1.835411 7 1 0 -5.814478 4.563724 0.853459 8 1 0 -6.623000 2.378940 0.163997 9 1 0 -3.624552 1.567280 0.545613 10 1 0 -3.877193 3.532985 2.862610 11 1 0 -3.375110 3.903330 1.164758 12 1 0 -5.976098 4.101925 2.594881 13 1 0 -7.002121 0.584655 1.751729 14 1 0 -6.698376 1.707763 3.137444 15 1 0 -4.590075 1.136080 3.405584 16 1 0 -4.571034 -0.073848 2.060397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382187 0.000000 3 C 2.411834 1.381050 0.000000 4 C 3.224025 2.801678 2.142732 0.000000 5 C 2.798884 2.773209 2.801733 1.381060 0.000000 6 C 2.135953 2.798927 3.223834 2.411837 1.382178 7 H 1.073953 2.129550 3.376628 4.105806 3.405220 8 H 2.108815 1.076437 2.107411 3.338616 3.136563 9 H 3.336336 3.136577 3.338911 2.107422 1.076438 10 H 2.415414 3.251152 3.465171 2.704547 2.119984 11 H 2.567480 3.405481 4.105826 3.376661 2.129579 12 H 1.074267 2.120021 2.704663 3.465847 3.251370 13 H 3.376203 2.128034 1.073944 2.567187 3.400958 14 H 2.708485 2.121336 1.074087 2.422732 3.256200 15 H 3.469796 3.256408 2.422657 1.074085 2.121378 16 H 4.101048 3.400681 2.567251 1.073945 2.128002 6 7 8 9 10 6 C 0.000000 7 H 2.567541 0.000000 8 H 3.336594 2.429475 0.000000 9 H 2.108803 3.724140 3.129715 0.000000 10 H 1.074269 2.975262 4.019178 3.048983 0.000000 11 H 1.073952 2.546280 3.724793 2.429545 1.808852 12 H 2.415349 1.808847 3.048993 4.019166 2.191067 13 H 4.101072 4.248573 2.425713 3.718635 4.437554 14 H 3.469118 3.762230 3.049187 4.023147 3.371356 15 H 2.708621 4.445362 4.023105 3.049197 2.558940 16 H 3.376170 4.950750 3.717938 2.425634 3.759549 11 12 13 14 15 11 H 0.000000 12 H 2.974866 0.000000 13 H 4.951096 3.759630 0.000000 14 H 4.444783 2.558920 1.809375 0.000000 15 H 3.762328 3.372616 2.976117 2.200830 0.000000 16 H 4.248570 4.438126 2.537535 2.976533 1.809369 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 -1.068217 1.206037 0.178719 2 6 0 -1.386601 -0.000416 -0.415875 3 6 0 -1.071129 -1.205794 0.179810 4 6 0 1.071603 -1.205499 0.179448 5 6 0 1.386608 0.000195 -0.415866 6 6 0 1.067736 1.206334 0.179084 7 1 0 -1.273457 2.124710 -0.338284 8 1 0 -1.564843 -0.001258 -1.477452 9 1 0 1.564872 -0.000245 -1.477440 10 1 0 1.095137 1.277764 1.250625 11 1 0 1.272823 2.125287 -0.337480 12 1 0 -1.095930 1.277914 1.250221 13 1 0 -1.268454 -2.123859 -0.341318 14 1 0 -1.100029 -1.281003 1.250871 15 1 0 1.100801 -1.281170 1.250466 16 1 0 1.269081 -2.123279 -0.342127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345180 3.7650019 2.3842282 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 228.9008895989 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 0.000000 -0.000006 Ang= 0.01 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) = -231.602783436 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.000833593 -0.000226188 -0.000176541 2 6 -0.001382388 -0.000012705 0.001017080 3 6 -0.000233404 0.000163012 -0.001211736 4 6 0.000557746 -0.000051084 -0.001111926 5 6 0.000910265 -0.000636723 0.001308908 6 6 -0.000765314 0.000207468 -0.000378788 7 1 -0.000190792 -0.000025728 -0.000003946 8 1 0.000399909 -0.000033861 0.000123199 9 1 -0.000380544 0.000177390 0.000023852 10 1 0.000222199 0.000009950 0.000000741 11 1 0.000145090 -0.000119202 0.000036047 12 1 -0.000180051 0.000115378 -0.000049764 13 1 -0.000450356 0.000202096 0.000128171 14 1 0.000276018 0.000068523 0.000055544 15 1 -0.000210765 0.000204369 -0.000007386 16 1 0.000448794 -0.000042696 0.000246546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382388 RMS 0.000494984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968260 RMS 0.000227123 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 --- -0.22427 0.00586 0.01272 0.01407 0.01560 Eigenvalues --- 0.01987 0.04066 0.04087 0.05273 0.06267 Eigenvalues --- 0.06280 0.06417 0.06593 0.06760 0.07315 Eigenvalues --- 0.07869 0.08101 0.08272 0.08291 0.08666 Eigenvalues --- 0.09680 0.10052 0.15000 0.15016 0.15878 Eigenvalues --- 0.18121 0.19223 0.27295 0.34504 0.34514 Eigenvalues --- 0.34514 0.34521 0.34526 0.34526 0.34553 Eigenvalues --- 0.34587 0.34646 0.37187 0.38589 0.40790 Eigenvalues --- 0.41689 0.470201000.000001000.000001000.00000 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 R5 R10 R1 1 0.60067 -0.56498 0.17535 0.17534 -0.17421 R13 D42 D4 A25 A1 1 -0.17420 0.13804 -0.13764 -0.10767 -0.10766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 -0.17421 -0.00090 -0.22427 2 R2 -0.58095 0.60067 0.00001 0.00586 3 R3 0.00417 0.00359 0.00038 0.01272 4 R4 0.00309 0.00236 0.00000 0.01407 5 R5 -0.05292 0.17535 0.00016 0.01560 6 R6 0.00006 -0.01875 0.00000 0.01987 7 R7 0.58338 -0.56498 0.00026 0.04066 8 R8 -0.00404 0.00663 0.00000 0.04087 9 R9 -0.00295 0.00350 0.00000 0.05273 10 R10 -0.05290 0.17534 0.00000 0.06267 11 R11 -0.00295 0.00351 0.00001 0.06280 12 R12 -0.00403 0.00662 0.00000 0.06417 13 R13 0.05319 -0.17420 0.00000 0.06593 14 R14 0.00006 -0.01873 -0.00007 0.06760 15 R15 0.00309 0.00235 -0.00009 0.07315 16 R16 0.00418 0.00359 0.00000 0.07869 17 A1 0.10892 -0.10766 -0.00015 0.08101 18 A2 -0.04470 0.03866 0.00000 0.08272 19 A3 -0.01415 0.02667 0.00001 0.08291 20 A4 0.04365 0.00691 0.00000 0.08666 21 A5 0.00107 -0.05426 -0.00005 0.09680 22 A6 -0.02119 0.01436 0.00001 0.10052 23 A7 0.00019 0.04467 0.00000 0.15000 24 A8 -0.00675 -0.01805 0.00002 0.15016 25 A9 0.00685 -0.01476 0.00000 0.15878 26 A10 -0.11059 0.09019 -0.00060 0.18121 27 A11 0.04376 -0.04893 0.00000 0.19223 28 A12 0.01378 -0.00137 0.00098 0.27295 29 A13 -0.04347 -0.00119 0.00001 0.34504 30 A14 0.00092 0.03227 0.00000 0.34514 31 A15 0.02087 -0.01030 0.00000 0.34514 32 A16 -0.11048 0.09006 -0.00001 0.34521 33 A17 0.00080 0.03249 0.00000 0.34526 34 A18 -0.04360 -0.00133 0.00000 0.34526 35 A19 0.01382 -0.00152 0.00004 0.34553 36 A20 0.04380 -0.04878 -0.00007 0.34587 37 A21 0.02085 -0.01028 0.00000 0.34646 38 A22 0.00018 0.04469 -0.00042 0.37187 39 A23 0.00679 -0.01472 0.00000 0.38589 40 A24 -0.00680 -0.01807 0.00000 0.40790 41 A25 0.10903 -0.10767 0.00060 0.41689 42 A26 0.00095 -0.05432 -0.00127 0.47020 43 A27 0.04353 0.00713 0.000001000.00000 44 A28 -0.01411 0.02674 0.000001000.00000 45 A29 -0.04466 0.03854 0.000001000.00000 46 A30 -0.02120 0.01433 0.000001000.00000 47 D1 0.05728 -0.05607 0.000001000.00000 48 D2 0.05501 -0.08886 0.000001000.00000 49 D3 0.16705 -0.10485 0.000001000.00000 50 D4 0.16478 -0.13764 0.000001000.00000 51 D5 -0.00414 0.06365 0.000001000.00000 52 D6 -0.00642 0.03086 0.000001000.00000 53 D7 0.00000 -0.00059 0.000001000.00000 54 D8 -0.00377 0.00520 0.000001000.00000 55 D9 0.01248 0.00202 0.000001000.00000 56 D10 -0.01245 -0.00324 0.000001000.00000 57 D11 -0.01622 0.00256 0.000001000.00000 58 D12 0.00003 -0.00063 0.000001000.00000 59 D13 0.00374 -0.00644 0.000001000.00000 60 D14 -0.00003 -0.00064 0.000001000.00000 61 D15 0.01622 -0.00383 0.000001000.00000 62 D16 0.05402 -0.04376 0.000001000.00000 63 D17 0.16462 -0.08235 0.000001000.00000 64 D18 -0.00678 0.04836 0.000001000.00000 65 D19 0.05357 -0.01164 0.000001000.00000 66 D20 0.16418 -0.05023 0.000001000.00000 67 D21 -0.00722 0.08048 0.000001000.00000 68 D22 0.00000 -0.00052 0.000001000.00000 69 D23 -0.00400 0.02240 0.000001000.00000 70 D24 0.01233 0.01887 0.000001000.00000 71 D25 -0.01237 -0.01999 0.000001000.00000 72 D26 -0.01636 0.00294 0.000001000.00000 73 D27 -0.00003 -0.00060 0.000001000.00000 74 D28 0.00402 -0.02357 0.000001000.00000 75 D29 0.00003 -0.00065 0.000001000.00000 76 D30 0.01636 -0.00418 0.000001000.00000 77 D31 -0.05420 0.04433 0.000001000.00000 78 D32 -0.05336 0.01210 0.000001000.00000 79 D33 0.00666 -0.04792 0.000001000.00000 80 D34 0.00750 -0.08015 0.000001000.00000 81 D35 -0.16486 0.08273 0.000001000.00000 82 D36 -0.16402 0.05050 0.000001000.00000 83 D37 -0.05710 0.05655 0.000001000.00000 84 D38 0.00426 -0.06321 0.000001000.00000 85 D39 -0.16681 0.10512 0.000001000.00000 86 D40 -0.05521 0.08947 0.000001000.00000 87 D41 0.00614 -0.03030 0.000001000.00000 88 D42 -0.16493 0.13804 0.000001000.00000 RFO step: Lambda0=3.572884123D-06 Lambda=-2.51949987D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259291 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61195 0.00003 0.00000 -0.00160 -0.00160 2.61035 R2 4.03637 0.00000 0.00000 0.01095 0.01094 4.04731 R3 2.02948 -0.00003 0.00000 -0.00026 -0.00026 2.02922 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03013 R5 2.60981 -0.00074 0.00000 -0.00084 -0.00084 2.60897 R6 2.03417 -0.00015 0.00000 0.00022 0.00022 2.03439 R7 4.04918 0.00097 0.00000 0.00468 0.00468 4.05386 R8 2.02946 -0.00004 0.00000 -0.00029 -0.00029 2.02917 R9 2.02973 0.00004 0.00000 0.00031 0.00031 2.03004 R10 2.60982 -0.00074 0.00000 -0.00083 -0.00083 2.60899 R11 2.02973 0.00004 0.00000 0.00031 0.00031 2.03004 R12 2.02946 -0.00004 0.00000 -0.00029 -0.00029 2.02917 R13 2.61194 0.00003 0.00000 -0.00161 -0.00161 2.61033 R14 2.03417 -0.00015 0.00000 0.00022 0.00022 2.03439 R15 2.03007 0.00000 0.00000 0.00006 0.00006 2.03013 R16 2.02948 -0.00003 0.00000 -0.00026 -0.00026 2.02921 A1 1.80343 0.00016 0.00000 -0.00122 -0.00122 1.80221 A2 2.08925 -0.00014 0.00000 -0.00038 -0.00038 2.08887 A3 2.07320 0.00000 0.00000 0.00137 0.00136 2.07457 A4 1.76305 0.00017 0.00000 -0.00224 -0.00224 1.76081 A5 1.59642 -0.00005 0.00000 -0.00049 -0.00049 1.59593 A6 2.00204 0.00000 0.00000 0.00112 0.00112 2.00316 A7 2.12194 0.00028 0.00000 0.00003 0.00003 2.12197 A8 2.05225 -0.00019 0.00000 -0.00109 -0.00109 2.05116 A9 2.05163 -0.00017 0.00000 -0.00012 -0.00012 2.05150 A10 1.80106 0.00004 0.00000 -0.00009 -0.00009 1.80097 A11 2.08845 -0.00004 0.00000 0.00091 0.00090 2.08935 A12 2.07725 -0.00006 0.00000 -0.00104 -0.00104 2.07621 A13 1.75562 0.00040 0.00000 0.00354 0.00354 1.75916 A14 1.59788 -0.00030 0.00000 -0.00398 -0.00398 1.59390 A15 2.00323 0.00002 0.00000 0.00028 0.00028 2.00351 A16 1.80111 0.00004 0.00000 -0.00007 -0.00007 1.80104 A17 1.59781 -0.00030 0.00000 -0.00404 -0.00404 1.59376 A18 1.75569 0.00041 0.00000 0.00360 0.00360 1.75930 A19 2.07731 -0.00006 0.00000 -0.00100 -0.00101 2.07630 A20 2.08838 -0.00004 0.00000 0.00086 0.00086 2.08924 A21 2.00322 0.00002 0.00000 0.00027 0.00028 2.00350 A22 2.12194 0.00028 0.00000 0.00003 0.00003 2.12197 A23 2.05163 -0.00017 0.00000 -0.00011 -0.00012 2.05151 A24 2.05224 -0.00019 0.00000 -0.00109 -0.00109 2.05115 A25 1.80340 0.00016 0.00000 -0.00126 -0.00126 1.80214 A26 1.59649 -0.00005 0.00000 -0.00043 -0.00043 1.59606 A27 1.76298 0.00017 0.00000 -0.00230 -0.00230 1.76068 A28 2.07315 0.00000 0.00000 0.00133 0.00132 2.07447 A29 2.08932 -0.00014 0.00000 -0.00033 -0.00033 2.08898 A30 2.00205 0.00000 0.00000 0.00113 0.00112 2.00317 D1 1.13610 -0.00033 0.00000 0.00093 0.00093 1.13704 D2 -1.63926 -0.00004 0.00000 0.00457 0.00457 -1.63468 D3 3.07650 -0.00007 0.00000 -0.00290 -0.00290 3.07360 D4 0.30114 0.00022 0.00000 0.00075 0.00075 0.30188 D5 -0.59560 -0.00036 0.00000 0.00179 0.00179 -0.59380 D6 2.91223 -0.00008 0.00000 0.00543 0.00544 2.91766 D7 0.00038 0.00000 0.00000 0.00027 0.00027 0.00066 D8 -2.09524 -0.00001 0.00000 -0.00078 -0.00077 -2.09601 D9 2.17156 -0.00002 0.00000 -0.00155 -0.00155 2.17001 D10 -2.17077 0.00001 0.00000 0.00211 0.00211 -2.16866 D11 2.01679 0.00000 0.00000 0.00107 0.00107 2.01786 D12 0.00041 0.00000 0.00000 0.00029 0.00029 0.00070 D13 2.09605 0.00001 0.00000 0.00135 0.00135 2.09740 D14 0.00042 0.00000 0.00000 0.00030 0.00030 0.00073 D15 -2.01596 -0.00001 0.00000 -0.00048 -0.00048 -2.01643 D16 -1.13529 0.00039 0.00000 -0.00177 -0.00177 -1.13707 D17 -3.06442 -0.00012 0.00000 -0.00652 -0.00652 -3.07094 D18 0.59807 0.00004 0.00000 -0.00691 -0.00691 0.59116 D19 1.64019 0.00010 0.00000 -0.00561 -0.00561 1.63458 D20 -0.28893 -0.00041 0.00000 -0.01036 -0.01036 -0.29929 D21 -2.90963 -0.00025 0.00000 -0.01074 -0.01074 -2.92037 D22 0.00039 0.00000 0.00000 0.00026 0.00026 0.00066 D23 2.10034 -0.00014 0.00000 -0.00195 -0.00195 2.09840 D24 -2.16584 -0.00014 0.00000 -0.00213 -0.00213 -2.16797 D25 2.16665 0.00014 0.00000 0.00267 0.00268 2.16933 D26 -2.01658 0.00000 0.00000 0.00046 0.00046 -2.01612 D27 0.00042 0.00000 0.00000 0.00028 0.00028 0.00070 D28 -2.09951 0.00014 0.00000 0.00251 0.00250 -2.09701 D29 0.00044 0.00000 0.00000 0.00029 0.00029 0.00073 D30 2.01744 0.00000 0.00000 0.00011 0.00010 2.01754 D31 1.13491 -0.00039 0.00000 0.00153 0.00153 1.13644 D32 -1.64058 -0.00010 0.00000 0.00536 0.00536 -1.63522 D33 -0.59841 -0.00004 0.00000 0.00671 0.00671 -0.59170 D34 2.90929 0.00025 0.00000 0.01054 0.01054 2.91983 D35 3.06412 0.00012 0.00000 0.00636 0.00636 3.07048 D36 0.28864 0.00041 0.00000 0.01019 0.01019 0.29883 D37 -1.13646 0.00033 0.00000 -0.00120 -0.00120 -1.13765 D38 0.59529 0.00036 0.00000 -0.00202 -0.00202 0.59327 D39 -3.07677 0.00007 0.00000 0.00270 0.00270 -3.07406 D40 1.63891 0.00004 0.00000 -0.00483 -0.00483 1.63407 D41 -2.91253 0.00008 0.00000 -0.00566 -0.00566 -2.91819 D42 -0.30140 -0.00021 0.00000 -0.00093 -0.00093 -0.30233 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.009405 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-1.082286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.909428 3.773157 1.574990 2 6 0 -6.515817 2.585518 1.214567 3 6 0 -6.587305 1.516751 2.085602 4 6 0 -4.532164 0.959832 2.346670 5 6 0 -3.857007 1.865577 1.553006 6 6 0 -3.857678 3.217430 1.836829 7 1 0 -5.815200 4.562592 0.853191 8 1 0 -6.618726 2.378538 0.163122 9 1 0 -3.628045 1.569285 0.543672 10 1 0 -3.875351 3.531576 2.864018 11 1 0 -3.374927 3.902156 1.165132 12 1 0 -5.978737 4.102065 2.595347 13 1 0 -7.007098 0.586132 1.752816 14 1 0 -6.694688 1.708973 3.137046 15 1 0 -4.592352 1.138464 3.404251 16 1 0 -4.566420 -0.075013 2.062151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381340 0.000000 3 C 2.410728 1.380606 0.000000 4 C 3.226011 2.803461 2.145209 0.000000 5 C 2.802102 2.775270 2.803545 1.380620 0.000000 6 C 2.141745 2.802183 3.225688 2.410730 1.381327 7 H 1.073815 2.128445 3.375222 4.105672 3.405606 8 H 2.107472 1.076553 2.107033 3.336818 3.134006 9 H 3.335473 3.134016 3.337294 2.107051 1.076554 10 H 2.420211 3.253886 3.467008 2.704241 2.120058 11 H 2.570665 3.406049 4.105703 3.375278 2.128498 12 H 1.074296 2.120124 2.704449 3.468147 3.254242 13 H 3.375445 2.128053 1.073789 2.572472 3.405873 14 H 2.705089 2.120436 1.074251 2.421244 3.253635 15 H 3.467346 3.253982 2.421111 1.074249 2.120503 16 H 4.104803 3.405433 2.572594 1.073792 2.128000 6 7 8 9 10 6 C 0.000000 7 H 2.570778 0.000000 8 H 3.335929 2.427332 0.000000 9 H 2.107456 3.720126 3.121520 0.000000 10 H 1.074299 2.978159 4.018761 3.048894 0.000000 11 H 1.073813 2.547237 3.721246 2.427462 1.809411 12 H 2.420087 1.809402 3.048910 4.018719 2.195876 13 H 4.104831 4.247608 2.427072 3.721104 4.440523 14 H 3.466213 3.759339 3.049313 4.018632 3.368247 15 H 2.705301 4.441612 4.018569 3.049329 2.555959 16 H 3.375391 4.952617 3.719971 2.426941 3.758730 11 12 13 14 15 11 H 0.000000 12 H 2.977466 0.000000 13 H 4.953186 3.758879 0.000000 14 H 4.440643 2.555956 1.809548 0.000000 15 H 3.759490 3.370359 2.977131 2.194698 0.000000 16 H 4.247608 4.441500 2.547491 2.977840 1.809539 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 -1.071275 1.205209 0.178934 2 6 0 -1.387634 -0.000626 -0.416028 3 6 0 -1.072204 -1.205519 0.179630 4 6 0 1.073005 -1.205021 0.179016 5 6 0 1.387636 0.000403 -0.416025 6 6 0 1.070470 1.205707 0.179550 7 1 0 -1.274153 2.123415 -0.339542 8 1 0 -1.560752 -0.000829 -1.478571 9 1 0 1.560767 0.000872 -1.478566 10 1 0 1.097280 1.277506 1.251112 11 1 0 1.273084 2.124390 -0.338180 12 1 0 -1.098596 1.277773 1.250428 13 1 0 -1.273207 -2.124193 -0.338694 14 1 0 -1.096698 -1.278183 1.251141 15 1 0 1.097999 -1.278452 1.250460 16 1 0 1.274283 -2.123218 -0.340052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376461 3.7568617 2.3820617 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 228.8600477310 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000001 -0.000063 Ang= 0.01 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) = -231.602791252 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.001048242 0.000100895 -0.000164406 2 6 -0.000723818 -0.000028953 0.000451622 3 6 0.000059499 -0.000280394 -0.000421107 4 6 -0.000093723 -0.000239248 -0.000441118 5 6 0.000484738 -0.000358890 0.000606038 6 6 -0.000784494 0.000596462 -0.000397065 7 1 -0.000171205 0.000121196 0.000037996 8 1 -0.000011446 0.000023711 0.000212683 9 1 -0.000028777 0.000028548 0.000210384 10 1 0.000177569 0.000009653 -0.000067117 11 1 0.000190630 0.000018782 0.000079228 12 1 -0.000126690 0.000085662 -0.000104620 13 1 -0.000212604 0.000011582 0.000064657 14 1 -0.000093070 0.000027364 -0.000105898 15 1 0.000114929 -0.000022550 -0.000081072 16 1 0.000170219 -0.000093820 0.000119795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048242 RMS 0.000310846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485430 RMS 0.000162693 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 --- -0.21710 0.00587 0.01409 0.01523 0.01991 Eigenvalues --- 0.02674 0.03696 0.04080 0.05266 0.06220 Eigenvalues --- 0.06277 0.06415 0.06585 0.06635 0.07283 Eigenvalues --- 0.07860 0.07864 0.08272 0.08273 0.08672 Eigenvalues --- 0.09691 0.10028 0.14980 0.14983 0.15349 Eigenvalues --- 0.15866 0.19218 0.24092 0.34503 0.34514 Eigenvalues --- 0.34514 0.34521 0.34526 0.34526 0.34560 Eigenvalues --- 0.34582 0.34646 0.36511 0.38598 0.40794 Eigenvalues --- 0.40883 0.451581000.000001000.000001000.00000 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 R5 R10 R1 1 0.62462 -0.55071 -0.17932 -0.17923 0.17309 R13 D42 D4 A1 A25 1 0.17298 -0.11462 0.11270 0.10622 0.10596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.17309 0.00057 -0.21710 2 R2 -0.58165 -0.55071 0.00001 0.00587 3 R3 0.00413 -0.00393 0.00000 0.01409 4 R4 0.00305 -0.00246 -0.00017 0.01523 5 R5 -0.05302 -0.17932 0.00000 0.01991 6 R6 0.00002 0.01881 -0.00006 0.02674 7 R7 0.58258 0.62462 0.00013 0.03696 8 R8 -0.00408 -0.00715 0.00000 0.04080 9 R9 -0.00299 -0.00353 0.00000 0.05266 10 R10 -0.05300 -0.17923 0.00001 0.06220 11 R11 -0.00299 -0.00355 0.00000 0.06277 12 R12 -0.00407 -0.00713 0.00000 0.06415 13 R13 0.05313 0.17298 0.00001 0.06585 14 R14 0.00002 0.01880 -0.00022 0.06635 15 R15 0.00305 -0.00243 -0.00002 0.07283 16 R16 0.00413 -0.00395 -0.00014 0.07860 17 A1 0.10944 0.10622 0.00000 0.07864 18 A2 -0.04436 -0.04046 0.00009 0.08272 19 A3 -0.01394 -0.01899 0.00002 0.08273 20 A4 0.04362 -0.01227 0.00000 0.08672 21 A5 0.00051 0.04372 0.00003 0.09691 22 A6 -0.02102 -0.01068 0.00000 0.10028 23 A7 0.00005 -0.03189 0.00012 0.14980 24 A8 -0.00673 0.01294 0.00006 0.14983 25 A9 0.00683 0.01175 0.00042 0.15349 26 A10 -0.11014 -0.09370 0.00000 0.15866 27 A11 0.04403 0.05413 0.00000 0.19218 28 A12 0.01353 -0.00206 0.00097 0.24092 29 A13 -0.04337 0.01866 -0.00002 0.34503 30 A14 0.00032 -0.05197 0.00000 0.34514 31 A15 0.02080 0.01070 0.00000 0.34514 32 A16 -0.11003 -0.09331 0.00003 0.34521 33 A17 0.00019 -0.05268 0.00000 0.34526 34 A18 -0.04350 0.01927 0.00000 0.34526 35 A19 0.01358 -0.00160 -0.00014 0.34560 36 A20 0.04407 0.05359 0.00007 0.34582 37 A21 0.02079 0.01064 0.00000 0.34646 38 A22 0.00006 -0.03190 -0.00060 0.36511 39 A23 0.00676 0.01174 0.00000 0.38598 40 A24 -0.00680 0.01293 0.00000 0.40794 41 A25 0.10955 0.10596 -0.00039 0.40883 42 A26 0.00039 0.04426 0.00046 0.45158 43 A27 0.04349 -0.01295 0.000001000.00000 44 A28 -0.01389 -0.01938 0.000001000.00000 45 A29 -0.04432 -0.03996 0.000001000.00000 46 A30 -0.02104 -0.01059 0.000001000.00000 47 D1 0.05638 0.05360 0.000001000.00000 48 D2 0.05454 0.07259 0.000001000.00000 49 D3 0.16643 0.09372 0.000001000.00000 50 D4 0.16458 0.11270 0.000001000.00000 51 D5 -0.00492 -0.05547 0.000001000.00000 52 D6 -0.00676 -0.03648 0.000001000.00000 53 D7 0.00002 0.00283 0.000001000.00000 54 D8 -0.00381 -0.00729 0.000001000.00000 55 D9 0.01245 -0.00484 0.000001000.00000 56 D10 -0.01241 0.01066 0.000001000.00000 57 D11 -0.01624 0.00054 0.000001000.00000 58 D12 0.00003 0.00299 0.000001000.00000 59 D13 0.00380 0.01323 0.000001000.00000 60 D14 -0.00003 0.00311 0.000001000.00000 61 D15 0.01624 0.00556 0.000001000.00000 62 D16 0.05502 0.04509 0.000001000.00000 63 D17 0.16537 0.06213 0.000001000.00000 64 D18 -0.00602 -0.07333 0.000001000.00000 65 D19 0.05412 0.02633 0.000001000.00000 66 D20 0.16447 0.04338 0.000001000.00000 67 D21 -0.00691 -0.09208 0.000001000.00000 68 D22 -0.00002 0.00271 0.000001000.00000 69 D23 -0.00377 -0.02915 0.000001000.00000 70 D24 0.01250 -0.02772 0.000001000.00000 71 D25 -0.01254 0.03333 0.000001000.00000 72 D26 -0.01630 0.00147 0.000001000.00000 73 D27 -0.00003 0.00290 0.000001000.00000 74 D28 0.00378 0.03492 0.000001000.00000 75 D29 0.00003 0.00306 0.000001000.00000 76 D30 0.01630 0.00450 0.000001000.00000 77 D31 -0.05521 -0.04769 0.000001000.00000 78 D32 -0.05392 -0.02885 0.000001000.00000 79 D33 0.00590 0.07119 0.000001000.00000 80 D34 0.00719 0.09004 0.000001000.00000 81 D35 -0.16561 -0.06395 0.000001000.00000 82 D36 -0.16432 -0.04510 0.000001000.00000 83 D37 -0.05619 -0.05620 0.000001000.00000 84 D38 0.00504 0.05321 0.000001000.00000 85 D39 -0.16618 -0.09554 0.000001000.00000 86 D40 -0.05474 -0.07527 0.000001000.00000 87 D41 0.00649 0.03413 0.000001000.00000 88 D42 -0.16473 -0.11462 0.000001000.00000 RFO step: Lambda0=1.475183680D-06 Lambda=-1.06269251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174508 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 0.00049 0.00000 0.00044 0.00044 2.61079 R2 4.04731 -0.00021 0.00000 -0.00067 -0.00067 4.04664 R3 2.02922 0.00005 0.00000 0.00012 0.00012 2.02933 R4 2.03013 -0.00006 0.00000 -0.00014 -0.00014 2.02999 R5 2.60897 0.00001 0.00000 0.00075 0.00075 2.60971 R6 2.03439 -0.00021 0.00000 -0.00021 -0.00021 2.03418 R7 4.05386 0.00045 0.00000 -0.00195 -0.00195 4.05191 R8 2.02917 0.00005 0.00000 0.00015 0.00015 2.02932 R9 2.03004 -0.00009 0.00000 -0.00016 -0.00016 2.02989 R10 2.60899 0.00001 0.00000 0.00076 0.00076 2.60976 R11 2.03004 -0.00009 0.00000 -0.00016 -0.00016 2.02988 R12 2.02917 0.00005 0.00000 0.00015 0.00015 2.02932 R13 2.61033 0.00048 0.00000 0.00042 0.00042 2.61075 R14 2.03439 -0.00021 0.00000 -0.00021 -0.00021 2.03418 R15 2.03013 -0.00006 0.00000 -0.00014 -0.00014 2.02999 R16 2.02921 0.00005 0.00000 0.00012 0.00012 2.02933 A1 1.80221 0.00004 0.00000 0.00058 0.00058 1.80278 A2 2.08887 -0.00003 0.00000 -0.00011 -0.00011 2.08877 A3 2.07457 -0.00002 0.00000 0.00012 0.00012 2.07469 A4 1.76081 0.00018 0.00000 0.00113 0.00113 1.76194 A5 1.59593 -0.00003 0.00000 -0.00078 -0.00078 1.59515 A6 2.00316 -0.00005 0.00000 -0.00053 -0.00053 2.00263 A7 2.12197 0.00046 0.00000 0.00148 0.00148 2.12345 A8 2.05116 -0.00022 0.00000 -0.00034 -0.00034 2.05082 A9 2.05150 -0.00026 0.00000 -0.00058 -0.00058 2.05093 A10 1.80097 -0.00005 0.00000 0.00076 0.00076 1.80173 A11 2.08935 0.00001 0.00000 0.00001 0.00001 2.08937 A12 2.07621 -0.00006 0.00000 -0.00063 -0.00063 2.07558 A13 1.75916 0.00025 0.00000 0.00160 0.00160 1.76076 A14 1.59390 -0.00004 0.00000 -0.00004 -0.00004 1.59387 A15 2.00351 -0.00003 0.00000 -0.00059 -0.00059 2.00292 A16 1.80104 -0.00005 0.00000 0.00080 0.00080 1.80184 A17 1.59376 -0.00004 0.00000 -0.00011 -0.00011 1.59365 A18 1.75930 0.00025 0.00000 0.00166 0.00166 1.76096 A19 2.07630 -0.00006 0.00000 -0.00058 -0.00058 2.07572 A20 2.08924 0.00001 0.00000 -0.00005 -0.00005 2.08919 A21 2.00350 -0.00003 0.00000 -0.00060 -0.00060 2.00290 A22 2.12197 0.00046 0.00000 0.00148 0.00148 2.12345 A23 2.05151 -0.00027 0.00000 -0.00056 -0.00056 2.05095 A24 2.05115 -0.00022 0.00000 -0.00035 -0.00035 2.05080 A25 1.80214 0.00004 0.00000 0.00053 0.00053 1.80267 A26 1.59606 -0.00003 0.00000 -0.00070 -0.00070 1.59535 A27 1.76068 0.00018 0.00000 0.00107 0.00107 1.76175 A28 2.07447 -0.00002 0.00000 0.00007 0.00007 2.07454 A29 2.08898 -0.00003 0.00000 -0.00004 -0.00004 2.08894 A30 2.00317 -0.00005 0.00000 -0.00052 -0.00052 2.00265 D1 1.13704 -0.00022 0.00000 -0.00247 -0.00247 1.13456 D2 -1.63468 -0.00010 0.00000 -0.00406 -0.00406 -1.63875 D3 3.07360 0.00002 0.00000 -0.00071 -0.00071 3.07290 D4 0.30188 0.00014 0.00000 -0.00230 -0.00230 0.29958 D5 -0.59380 -0.00021 0.00000 -0.00193 -0.00193 -0.59573 D6 2.91766 -0.00009 0.00000 -0.00352 -0.00352 2.91414 D7 0.00066 0.00000 0.00000 0.00046 0.00046 0.00111 D8 -2.09601 0.00002 0.00000 0.00050 0.00050 -2.09552 D9 2.17001 0.00005 0.00000 0.00106 0.00107 2.17108 D10 -2.16866 -0.00006 0.00000 -0.00013 -0.00013 -2.16878 D11 2.01786 -0.00004 0.00000 -0.00008 -0.00008 2.01777 D12 0.00070 0.00000 0.00000 0.00048 0.00048 0.00118 D13 2.09740 -0.00002 0.00000 0.00046 0.00046 2.09785 D14 0.00073 0.00000 0.00000 0.00050 0.00050 0.00122 D15 -2.01643 0.00004 0.00000 0.00106 0.00106 -2.01537 D16 -1.13707 0.00027 0.00000 0.00192 0.00192 -1.13514 D17 -3.07094 -0.00001 0.00000 -0.00060 -0.00060 -3.07153 D18 0.59116 0.00017 0.00000 0.00213 0.00213 0.59329 D19 1.63458 0.00015 0.00000 0.00356 0.00356 1.63815 D20 -0.29929 -0.00013 0.00000 0.00104 0.00105 -0.29824 D21 -2.92037 0.00005 0.00000 0.00377 0.00377 -2.91661 D22 0.00066 0.00000 0.00000 0.00046 0.00046 0.00112 D23 2.09840 -0.00009 0.00000 -0.00005 -0.00005 2.09835 D24 -2.16797 -0.00010 0.00000 -0.00049 -0.00049 -2.16847 D25 2.16933 0.00009 0.00000 0.00143 0.00143 2.17076 D26 -2.01612 0.00001 0.00000 0.00092 0.00092 -2.01520 D27 0.00070 0.00000 0.00000 0.00048 0.00048 0.00118 D28 -2.09701 0.00008 0.00000 0.00100 0.00100 -2.09601 D29 0.00073 0.00000 0.00000 0.00050 0.00050 0.00122 D30 2.01754 -0.00001 0.00000 0.00005 0.00005 2.01760 D31 1.13644 -0.00027 0.00000 -0.00236 -0.00236 1.13408 D32 -1.63522 -0.00015 0.00000 -0.00400 -0.00400 -1.63921 D33 -0.59170 -0.00017 0.00000 -0.00252 -0.00252 -0.59421 D34 2.91983 -0.00005 0.00000 -0.00416 -0.00415 2.91568 D35 3.07048 0.00001 0.00000 0.00025 0.00024 3.07073 D36 0.29883 0.00013 0.00000 -0.00139 -0.00139 0.29743 D37 -1.13765 0.00023 0.00000 0.00204 0.00204 -1.13561 D38 0.59327 0.00022 0.00000 0.00155 0.00155 0.59481 D39 -3.07406 -0.00001 0.00000 0.00036 0.00036 -3.07371 D40 1.63407 0.00010 0.00000 0.00364 0.00364 1.63771 D41 -2.91819 0.00009 0.00000 0.00314 0.00314 -2.91505 D42 -0.30233 -0.00014 0.00000 0.00195 0.00195 -0.30038 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.008247 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-4.576987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.909040 3.773725 1.574395 2 6 0 -6.516481 2.585895 1.215486 3 6 0 -6.586994 1.515833 2.085634 4 6 0 -4.532846 0.958978 2.346185 5 6 0 -3.856444 1.865747 1.554050 6 6 0 -3.857684 3.218088 1.836628 7 1 0 -5.815932 4.562812 0.851979 8 1 0 -6.623090 2.379837 0.164342 9 1 0 -3.623886 1.568810 0.545847 10 1 0 -3.876038 3.533257 2.863416 11 1 0 -3.373769 3.902205 1.165051 12 1 0 -5.977348 4.103733 2.594386 13 1 0 -7.008496 0.585953 1.752687 14 1 0 -6.694270 1.707499 3.137107 15 1 0 -4.593230 1.136585 3.403843 16 1 0 -4.565395 -0.075926 2.061377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381572 0.000000 3 C 2.412273 1.381001 0.000000 4 C 3.226820 2.803595 2.144177 0.000000 5 C 2.802489 2.776515 2.803733 1.381024 0.000000 6 C 2.141392 2.802621 3.226268 2.412274 1.381549 7 H 1.073877 2.128640 3.376466 4.106894 3.406854 8 H 2.107378 1.076442 2.106933 3.338922 3.138456 9 H 3.337887 3.138469 3.339724 2.106969 1.076442 10 H 2.419193 3.253476 3.467596 2.706628 2.120239 11 H 2.571317 3.407617 4.106952 3.376555 2.128722 12 H 1.074222 2.120345 2.706977 3.469535 3.254092 13 H 3.376757 2.128482 1.073870 2.572980 3.407750 14 H 2.707018 2.120334 1.074169 2.420246 3.253362 15 H 3.468825 3.253967 2.420041 1.074166 2.120440 16 H 4.106379 3.406987 2.573159 1.073872 2.128400 6 7 8 9 10 6 C 0.000000 7 H 2.571489 0.000000 8 H 3.338664 2.426876 0.000000 9 H 2.107343 3.723283 3.130262 0.000000 10 H 1.074226 2.978095 4.020158 3.048567 0.000000 11 H 1.073875 2.549231 3.725199 2.427078 1.809099 12 H 2.418996 1.809086 3.048592 4.020091 2.193928 13 H 4.106433 4.248399 2.426808 3.725326 4.442141 14 H 3.466892 3.761130 3.048678 4.020089 3.369084 15 H 2.707369 4.443652 4.019997 3.048703 2.559388 16 H 3.376669 4.954228 3.723389 2.426608 3.760942 11 12 13 14 15 11 H 0.000000 12 H 2.976951 0.000000 13 H 4.955208 3.761184 0.000000 14 H 4.442011 2.559387 1.809205 0.000000 15 H 3.761374 3.372680 2.977082 2.193503 0.000000 16 H 4.248400 4.443789 2.549924 2.978238 1.809191 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 -1.071380 1.205777 0.178316 2 6 0 -1.388256 -0.000956 -0.415085 3 6 0 -1.071406 -1.206496 0.179425 4 6 0 1.072771 -1.205650 0.178384 5 6 0 1.388258 0.000788 -0.415081 6 6 0 1.070011 1.206622 0.179360 7 1 0 -1.275511 2.123398 -0.340831 8 1 0 -1.565120 -0.001503 -1.476898 9 1 0 1.565140 0.001394 -1.476891 10 1 0 1.095839 1.279346 1.250810 11 1 0 1.273718 2.125047 -0.338525 12 1 0 -1.098089 1.279792 1.249653 13 1 0 -1.274062 -2.125000 -0.338722 14 1 0 -1.095635 -1.279594 1.250830 15 1 0 1.097868 -1.280041 1.249677 16 1 0 1.275860 -2.123351 -0.341021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346187 3.7569102 2.3803606 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 228.8191514846 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000000 -0.000108 Ang= 0.01 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) = -231.602797416 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000750708 -0.000191749 -0.000101588 2 6 -0.000766211 0.000024198 0.000382993 3 6 0.000131004 0.000055307 -0.000397695 4 6 0.000003973 0.000089215 -0.000414107 5 6 0.000562155 -0.000339924 0.000552873 6 6 -0.000692021 0.000197896 -0.000284517 7 1 -0.000162094 0.000048831 0.000024230 8 1 0.000127894 -0.000021312 0.000098762 9 1 -0.000141422 0.000050828 0.000064565 10 1 0.000129857 0.000003155 -0.000006263 11 1 0.000145714 -0.000041485 0.000055507 12 1 -0.000102165 0.000055764 -0.000034354 13 1 -0.000143980 0.000066312 0.000012477 14 1 -0.000054119 0.000020154 -0.000012205 15 1 0.000054553 0.000000532 -0.000001637 16 1 0.000156154 -0.000017723 0.000060957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766211 RMS 0.000259787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356554 RMS 0.000097414 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 --- -0.20683 0.00587 0.01407 0.01475 0.01989 Eigenvalues --- 0.02079 0.03499 0.04076 0.05265 0.06119 Eigenvalues --- 0.06276 0.06292 0.06417 0.06590 0.07253 Eigenvalues --- 0.07641 0.07860 0.08244 0.08276 0.08678 Eigenvalues --- 0.09706 0.10034 0.12787 0.14994 0.15018 Eigenvalues --- 0.15875 0.19232 0.22415 0.34500 0.34514 Eigenvalues --- 0.34514 0.34520 0.34526 0.34526 0.34563 Eigenvalues --- 0.34590 0.34646 0.35888 0.38598 0.40456 Eigenvalues --- 0.40800 0.454781000.000001000.000001000.00000 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 R5 R10 R1 1 0.60948 -0.56386 -0.17771 -0.17741 0.17525 R13 A1 A25 D5 D42 1 0.17495 0.11853 0.11765 -0.09400 -0.09364 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.17525 0.00052 -0.20683 2 R2 -0.58186 -0.56386 0.00006 0.00587 3 R3 0.00412 -0.00363 0.00001 0.01407 4 R4 0.00304 -0.00247 0.00019 0.01475 5 R5 -0.05301 -0.17771 0.00000 0.01989 6 R6 0.00002 0.02016 0.00022 0.02079 7 R7 0.58257 0.60948 0.00010 0.03499 8 R8 -0.00409 -0.00690 0.00000 0.04076 9 R9 -0.00300 -0.00319 0.00000 0.05265 10 R10 -0.05300 -0.17741 0.00012 0.06119 11 R11 -0.00300 -0.00323 0.00004 0.06276 12 R12 -0.00408 -0.00688 0.00010 0.06292 13 R13 0.05309 0.17495 0.00000 0.06417 14 R14 0.00002 0.02015 0.00000 0.06590 15 R15 0.00304 -0.00244 -0.00005 0.07253 16 R16 0.00413 -0.00366 -0.00010 0.07641 17 A1 0.10951 0.11853 0.00000 0.07860 18 A2 -0.04450 -0.04663 -0.00003 0.08244 19 A3 -0.01395 -0.01493 0.00000 0.08276 20 A4 0.04367 -0.00868 0.00000 0.08678 21 A5 0.00036 0.04105 0.00000 0.09706 22 A6 -0.02104 -0.01562 0.00003 0.10034 23 A7 0.00001 -0.02398 0.00046 0.12787 24 A8 -0.00669 0.00853 0.00000 0.14994 25 A9 0.00681 0.00938 -0.00003 0.15018 26 A10 -0.11007 -0.08148 0.00000 0.15875 27 A11 0.04428 0.05890 0.00000 0.19232 28 A12 0.01362 -0.01703 0.00025 0.22415 29 A13 -0.04345 0.05427 -0.00001 0.34500 30 A14 0.00028 -0.06515 0.00000 0.34514 31 A15 0.02089 0.00246 0.00000 0.34514 32 A16 -0.10996 -0.08048 -0.00002 0.34520 33 A17 0.00016 -0.06689 0.00000 0.34526 34 A18 -0.04358 0.05578 0.00000 0.34526 35 A19 0.01368 -0.01587 -0.00001 0.34563 36 A20 0.04431 0.05754 -0.00001 0.34590 37 A21 0.02088 0.00229 0.00000 0.34646 38 A22 0.00008 -0.02395 -0.00023 0.35888 39 A23 0.00672 0.00958 0.00000 0.38598 40 A24 -0.00679 0.00828 -0.00021 0.40456 41 A25 0.10962 0.11765 0.00000 0.40800 42 A26 0.00023 0.04263 -0.00021 0.45478 43 A27 0.04355 -0.01024 0.000001000.00000 44 A28 -0.01388 -0.01601 0.000001000.00000 45 A29 -0.04447 -0.04530 0.000001000.00000 46 A30 -0.02105 -0.01541 0.000001000.00000 47 D1 0.05610 0.02058 0.000001000.00000 48 D2 0.05434 0.03684 0.000001000.00000 49 D3 0.16625 0.07091 0.000001000.00000 50 D4 0.16448 0.08717 0.000001000.00000 51 D5 -0.00507 -0.09400 0.000001000.00000 52 D6 -0.00683 -0.07774 0.000001000.00000 53 D7 0.00003 0.00894 0.000001000.00000 54 D8 -0.00372 -0.00611 0.000001000.00000 55 D9 0.01261 0.00129 0.000001000.00000 56 D10 -0.01255 0.01702 0.000001000.00000 57 D11 -0.01631 0.00197 0.000001000.00000 58 D12 0.00002 0.00937 0.000001000.00000 59 D13 0.00372 0.02479 0.000001000.00000 60 D14 -0.00003 0.00974 0.000001000.00000 61 D15 0.01630 0.01714 0.000001000.00000 62 D16 0.05499 0.07180 0.000001000.00000 63 D17 0.16538 0.03374 0.000001000.00000 64 D18 -0.00593 -0.05978 0.000001000.00000 65 D19 0.05404 0.05537 0.000001000.00000 66 D20 0.16443 0.01730 0.000001000.00000 67 D21 -0.00688 -0.07621 0.000001000.00000 68 D22 -0.00004 0.00874 0.000001000.00000 69 D23 -0.00370 -0.03998 0.000001000.00000 70 D24 0.01263 -0.04610 0.000001000.00000 71 D25 -0.01268 0.06405 0.000001000.00000 72 D26 -0.01635 0.01533 0.000001000.00000 73 D27 -0.00002 0.00921 0.000001000.00000 74 D28 0.00369 0.05835 0.000001000.00000 75 D29 0.00003 0.00962 0.000001000.00000 76 D30 0.01635 0.00351 0.000001000.00000 77 D31 -0.05519 -0.08012 0.000001000.00000 78 D32 -0.05384 -0.06357 0.000001000.00000 79 D33 0.00581 0.05258 0.000001000.00000 80 D34 0.00716 0.06913 0.000001000.00000 81 D35 -0.16562 -0.04009 0.000001000.00000 82 D36 -0.16427 -0.02354 0.000001000.00000 83 D37 -0.05590 -0.02895 0.000001000.00000 84 D38 0.00519 0.08660 0.000001000.00000 85 D39 -0.16600 -0.07735 0.000001000.00000 86 D40 -0.05453 -0.04523 0.000001000.00000 87 D41 0.00656 0.07031 0.000001000.00000 88 D42 -0.16463 -0.09364 0.000001000.00000 RFO step: Lambda0=1.330511992D-06 Lambda=-8.63092025D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171371 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00008 0.00000 -0.00037 -0.00037 2.61042 R2 4.04664 -0.00013 0.00000 -0.00221 -0.00221 4.04443 R3 2.02933 0.00001 0.00000 0.00007 0.00007 2.02941 R4 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03000 R5 2.60971 -0.00028 0.00000 0.00057 0.00057 2.61028 R6 2.03418 -0.00011 0.00000 -0.00003 -0.00003 2.03415 R7 4.05191 0.00036 0.00000 -0.00688 -0.00688 4.04503 R8 2.02932 0.00000 0.00000 0.00006 0.00006 2.02938 R9 2.02989 0.00000 0.00000 0.00017 0.00017 2.03006 R10 2.60976 -0.00027 0.00000 0.00062 0.00062 2.61038 R11 2.02988 0.00000 0.00000 0.00016 0.00016 2.03004 R12 2.02932 0.00000 0.00000 0.00007 0.00007 2.02939 R13 2.61075 0.00008 0.00000 -0.00042 -0.00042 2.61033 R14 2.03418 -0.00011 0.00000 -0.00003 -0.00003 2.03415 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02933 0.00000 0.00000 0.00007 0.00007 2.02939 A1 1.80278 0.00009 0.00000 0.00161 0.00161 1.80439 A2 2.08877 -0.00006 0.00000 -0.00077 -0.00077 2.08800 A3 2.07469 -0.00002 0.00000 0.00016 0.00016 2.07485 A4 1.76194 0.00012 0.00000 0.00130 0.00130 1.76325 A5 1.59515 -0.00002 0.00000 -0.00043 -0.00043 1.59472 A6 2.00263 -0.00002 0.00000 -0.00069 -0.00069 2.00193 A7 2.12345 0.00011 0.00000 -0.00015 -0.00015 2.12330 A8 2.05082 -0.00007 0.00000 -0.00029 -0.00029 2.05053 A9 2.05093 -0.00008 0.00000 -0.00036 -0.00036 2.05057 A10 1.80173 0.00002 0.00000 0.00231 0.00231 1.80403 A11 2.08937 -0.00004 0.00000 -0.00057 -0.00059 2.08878 A12 2.07558 -0.00003 0.00000 -0.00154 -0.00155 2.07403 A13 1.76076 0.00016 0.00000 0.00313 0.00313 1.76388 A14 1.59387 -0.00005 0.00000 0.00094 0.00094 1.59481 A15 2.00292 0.00000 0.00000 -0.00117 -0.00118 2.00174 A16 1.80184 0.00002 0.00000 0.00244 0.00244 1.80428 A17 1.59365 -0.00005 0.00000 0.00070 0.00070 1.59436 A18 1.76096 0.00016 0.00000 0.00335 0.00335 1.76431 A19 2.07572 -0.00003 0.00000 -0.00137 -0.00138 2.07434 A20 2.08919 -0.00004 0.00000 -0.00077 -0.00079 2.08841 A21 2.00290 0.00000 0.00000 -0.00119 -0.00120 2.00170 A22 2.12345 0.00011 0.00000 -0.00015 -0.00015 2.12330 A23 2.05095 -0.00008 0.00000 -0.00033 -0.00033 2.05062 A24 2.05080 -0.00007 0.00000 -0.00031 -0.00031 2.05049 A25 1.80267 0.00009 0.00000 0.00148 0.00148 1.80415 A26 1.59535 -0.00002 0.00000 -0.00019 -0.00019 1.59516 A27 1.76175 0.00011 0.00000 0.00108 0.00108 1.76283 A28 2.07454 -0.00002 0.00000 -0.00001 -0.00001 2.07453 A29 2.08894 -0.00006 0.00000 -0.00056 -0.00056 2.08838 A30 2.00265 -0.00002 0.00000 -0.00067 -0.00067 2.00198 D1 1.13456 -0.00016 0.00000 -0.00481 -0.00480 1.12976 D2 -1.63875 -0.00001 0.00000 -0.00230 -0.00230 -1.64105 D3 3.07290 0.00002 0.00000 -0.00242 -0.00242 3.07048 D4 0.29958 0.00016 0.00000 0.00009 0.00009 0.29967 D5 -0.59573 -0.00018 0.00000 -0.00531 -0.00531 -0.60105 D6 2.91414 -0.00004 0.00000 -0.00281 -0.00281 2.91133 D7 0.00111 0.00000 0.00000 0.00124 0.00124 0.00235 D8 -2.09552 0.00000 0.00000 0.00106 0.00106 -2.09446 D9 2.17108 0.00001 0.00000 0.00166 0.00166 2.17273 D10 -2.16878 -0.00002 0.00000 0.00090 0.00090 -2.16789 D11 2.01777 -0.00001 0.00000 0.00072 0.00072 2.01849 D12 0.00118 0.00000 0.00000 0.00132 0.00132 0.00249 D13 2.09785 -0.00001 0.00000 0.00155 0.00155 2.09940 D14 0.00122 0.00000 0.00000 0.00137 0.00137 0.00259 D15 -2.01537 0.00001 0.00000 0.00197 0.00197 -2.01340 D16 -1.13514 0.00019 0.00000 0.00322 0.00322 -1.13193 D17 -3.07153 0.00000 0.00000 -0.00202 -0.00202 -3.07356 D18 0.59329 0.00014 0.00000 0.00521 0.00520 0.59849 D19 1.63815 0.00005 0.00000 0.00072 0.00073 1.63887 D20 -0.29824 -0.00014 0.00000 -0.00451 -0.00451 -0.30276 D21 -2.91661 0.00000 0.00000 0.00272 0.00271 -2.91389 D22 0.00112 0.00000 0.00000 0.00124 0.00124 0.00235 D23 2.09835 -0.00004 0.00000 0.00041 0.00041 2.09875 D24 -2.16847 -0.00003 0.00000 -0.00027 -0.00027 -2.16874 D25 2.17076 0.00003 0.00000 0.00281 0.00282 2.17358 D26 -2.01520 -0.00001 0.00000 0.00198 0.00199 -2.01321 D27 0.00118 0.00000 0.00000 0.00131 0.00131 0.00249 D28 -2.09601 0.00003 0.00000 0.00219 0.00220 -2.09381 D29 0.00122 0.00000 0.00000 0.00136 0.00136 0.00259 D30 2.01760 0.00000 0.00000 0.00069 0.00069 2.01829 D31 1.13408 -0.00019 0.00000 -0.00438 -0.00438 1.12970 D32 -1.63921 -0.00005 0.00000 -0.00189 -0.00189 -1.64110 D33 -0.59421 -0.00014 0.00000 -0.00623 -0.00623 -0.60044 D34 2.91568 0.00001 0.00000 -0.00373 -0.00373 2.91195 D35 3.07073 0.00000 0.00000 0.00113 0.00112 3.07185 D36 0.29743 0.00015 0.00000 0.00362 0.00362 0.30105 D37 -1.13561 0.00016 0.00000 0.00363 0.00364 -1.13198 D38 0.59481 0.00019 0.00000 0.00429 0.00429 0.59910 D39 -3.07371 -0.00001 0.00000 0.00152 0.00152 -3.07218 D40 1.63771 0.00002 0.00000 0.00114 0.00114 1.63885 D41 -2.91505 0.00004 0.00000 0.00179 0.00179 -2.91326 D42 -0.30038 -0.00016 0.00000 -0.00098 -0.00098 -0.30136 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.007073 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-3.650159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.908499 3.773367 1.573689 2 6 0 -6.517940 2.586379 1.216144 3 6 0 -6.585193 1.515300 2.085779 4 6 0 -4.534548 0.958842 2.344829 5 6 0 -3.855044 1.865795 1.554988 6 6 0 -3.858417 3.218030 1.836960 7 1 0 -5.816453 4.561909 0.850487 8 1 0 -6.626833 2.380677 0.165179 9 1 0 -3.620143 1.569043 0.547289 10 1 0 -3.877456 3.533592 2.863630 11 1 0 -3.373046 3.901903 1.166130 12 1 0 -5.976434 4.104945 2.593206 13 1 0 -7.010338 0.586704 1.753772 14 1 0 -6.692754 1.707600 3.137200 15 1 0 -4.593926 1.135218 3.402839 16 1 0 -4.563919 -0.076269 2.060293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381375 0.000000 3 C 2.412263 1.381302 0.000000 4 C 3.225515 2.802972 2.140537 0.000000 5 C 2.802830 2.779401 2.803265 1.381354 0.000000 6 C 2.140221 2.803116 3.224361 2.412263 1.381325 7 H 1.073915 2.128029 3.376201 4.105902 3.407708 8 H 2.107009 1.076428 2.106967 3.339183 3.143164 9 H 3.339029 3.143178 3.340862 2.107043 1.076428 10 H 2.417969 3.253241 3.465601 2.707445 2.120045 11 H 2.571215 3.409321 4.106034 3.376392 2.128208 12 H 1.074232 2.120277 2.708197 3.469682 3.254533 13 H 3.376581 2.128426 1.073903 2.572426 3.410494 14 H 2.706846 2.119733 1.074261 2.417922 3.252848 15 H 3.468965 3.254125 2.417489 1.074252 2.119963 16 H 4.106626 3.408883 2.572799 1.073908 2.128251 6 7 8 9 10 6 C 0.000000 7 H 2.571584 0.000000 8 H 3.340679 2.425724 0.000000 9 H 2.106937 3.724642 3.137665 0.000000 10 H 1.074241 2.978237 4.021184 3.048130 0.000000 11 H 1.073910 2.550584 3.728694 2.426161 1.808754 12 H 2.417544 1.808724 3.048186 4.021030 2.192095 13 H 4.106751 4.247769 2.426735 3.730150 4.441946 14 H 3.464894 3.760857 3.047997 4.020918 3.366748 15 H 2.707592 4.444242 4.020736 3.048052 2.560522 16 H 3.376391 4.954308 3.726077 2.426303 3.761340 11 12 13 14 15 11 H 0.000000 12 H 2.975803 0.000000 13 H 4.956386 3.761865 0.000000 14 H 4.440782 2.560529 1.808629 0.000000 15 H 3.761378 3.374332 2.976464 2.191635 0.000000 16 H 4.247771 4.445419 2.553127 2.978902 1.808599 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 -1.071522 1.205230 0.177398 2 6 0 -1.389698 -0.001805 -0.414234 3 6 0 -1.068857 -1.207031 0.179473 4 6 0 1.071678 -1.205296 0.177279 5 6 0 1.389701 0.001814 -0.414231 6 6 0 1.068697 1.206964 0.179595 7 1 0 -1.277132 2.122040 -0.342677 8 1 0 -1.568819 -0.002911 -1.475654 9 1 0 1.568840 0.003131 -1.475647 10 1 0 1.093712 1.280015 1.251057 11 1 0 1.273445 2.125470 -0.337808 12 1 0 -1.098382 1.281019 1.248616 13 1 0 -1.274714 -2.125724 -0.337143 14 1 0 -1.093490 -1.279504 1.251003 15 1 0 1.098143 -1.280502 1.248569 16 1 0 1.278406 -2.122297 -0.342002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360792 3.7579247 2.3803692 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 228.8363656998 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 -0.000279 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) = -231.602801362 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000173039 0.000039508 -0.000107823 2 6 -0.000264232 0.000060072 0.000043234 3 6 0.000013874 -0.000063320 0.000020385 4 6 -0.000061876 -0.000046003 0.000007986 5 6 0.000237846 -0.000086155 0.000109837 6 6 -0.000086635 0.000107991 -0.000136155 7 1 -0.000086275 0.000051819 0.000026038 8 1 0.000127292 -0.000026212 0.000061134 9 1 -0.000134649 0.000043282 0.000028089 10 1 0.000018832 -0.000005484 -0.000009479 11 1 0.000074376 -0.000006809 0.000029418 12 1 -0.000009870 -0.000019804 -0.000008910 13 1 -0.000005061 -0.000001847 -0.000032659 14 1 -0.000017420 -0.000024481 -0.000009809 15 1 -0.000001750 -0.000007344 -0.000014334 16 1 0.000022508 -0.000015212 -0.000006951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264232 RMS 0.000079801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129768 RMS 0.000039149 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 --- -0.20535 0.00597 0.01403 0.01583 0.01808 Eigenvalues --- 0.01990 0.03852 0.04080 0.05266 0.06182 Eigenvalues --- 0.06263 0.06288 0.06425 0.06604 0.07261 Eigenvalues --- 0.07623 0.07854 0.08239 0.08282 0.08684 Eigenvalues --- 0.09733 0.10047 0.12687 0.14983 0.15006 Eigenvalues --- 0.15904 0.19248 0.22397 0.34499 0.34514 Eigenvalues --- 0.34514 0.34520 0.34526 0.34526 0.34568 Eigenvalues --- 0.34597 0.34646 0.35889 0.38600 0.40448 Eigenvalues --- 0.40804 0.457681000.000001000.000001000.00000 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 R5 R10 R1 1 0.59404 -0.58098 -0.17764 -0.17753 0.17553 R13 A1 A25 D42 D5 1 0.17544 0.11848 0.11801 -0.09909 -0.09748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.17553 0.00000 -0.20535 2 R2 -0.58232 -0.58098 0.00000 0.00597 3 R3 0.00410 -0.00361 0.00000 0.01403 4 R4 0.00302 -0.00172 -0.00006 0.01583 5 R5 -0.05303 -0.17764 0.00006 0.01808 6 R6 0.00000 0.02086 0.00000 0.01990 7 R7 0.58224 0.59404 -0.00005 0.03852 8 R8 -0.00411 -0.00689 0.00000 0.04080 9 R9 -0.00302 -0.00276 0.00001 0.05266 10 R10 -0.05303 -0.17753 -0.00002 0.06182 11 R11 -0.00302 -0.00272 0.00003 0.06263 12 R12 -0.00410 -0.00691 0.00001 0.06288 13 R13 0.05302 0.17544 0.00000 0.06425 14 R14 0.00000 0.02084 0.00001 0.06604 15 R15 0.00302 -0.00175 0.00000 0.07261 16 R16 0.00410 -0.00359 -0.00004 0.07623 17 A1 0.10978 0.11848 0.00000 0.07854 18 A2 -0.04475 -0.04648 0.00002 0.08239 19 A3 -0.01406 -0.01718 0.00000 0.08282 20 A4 0.04371 -0.01241 0.00000 0.08684 21 A5 0.00007 0.04891 -0.00001 0.09733 22 A6 -0.02112 -0.01588 0.00001 0.10047 23 A7 -0.00012 -0.03044 0.00018 0.12687 24 A8 -0.00661 0.01043 -0.00001 0.14983 25 A9 0.00678 0.01123 -0.00002 0.15006 26 A10 -0.10984 -0.08125 0.00000 0.15904 27 A11 0.04485 0.05778 0.00000 0.19248 28 A12 0.01394 -0.01673 0.00022 0.22397 29 A13 -0.04355 0.04983 0.00000 0.34499 30 A14 -0.00003 -0.05748 0.00000 0.34514 31 A15 0.02115 0.00226 0.00000 0.34514 32 A16 -0.10973 -0.08063 -0.00001 0.34520 33 A17 -0.00016 -0.05836 0.00000 0.34526 34 A18 -0.04367 0.05044 0.00000 0.34526 35 A19 0.01405 -0.01617 -0.00002 0.34568 36 A20 0.04486 0.05714 0.00002 0.34597 37 A21 0.02114 0.00218 0.00000 0.34646 38 A22 0.00009 -0.03028 -0.00014 0.35889 39 A23 0.00661 0.01141 0.00000 0.38600 40 A24 -0.00678 0.01005 0.00000 0.40448 41 A25 0.10990 0.11801 0.00000 0.40804 42 A26 -0.00007 0.04963 0.00014 0.45768 43 A27 0.04359 -0.01309 0.000001000.00000 44 A28 -0.01396 -0.01759 0.000001000.00000 45 A29 -0.04474 -0.04594 0.000001000.00000 46 A30 -0.02113 -0.01575 0.000001000.00000 47 D1 0.05553 0.02574 0.000001000.00000 48 D2 0.05400 0.04964 0.000001000.00000 49 D3 0.16576 0.07140 0.000001000.00000 50 D4 0.16423 0.09529 0.000001000.00000 51 D5 -0.00546 -0.09748 0.000001000.00000 52 D6 -0.00699 -0.07358 0.000001000.00000 53 D7 0.00009 0.00508 0.000001000.00000 54 D8 -0.00362 -0.01056 0.000001000.00000 55 D9 0.01285 -0.00410 0.000001000.00000 56 D10 -0.01274 0.01433 0.000001000.00000 57 D11 -0.01645 -0.00131 0.000001000.00000 58 D12 0.00002 0.00515 0.000001000.00000 59 D13 0.00368 0.02098 0.000001000.00000 60 D14 -0.00003 0.00535 0.000001000.00000 61 D15 0.01644 0.01180 0.000001000.00000 62 D16 0.05540 0.07023 0.000001000.00000 63 D17 0.16558 0.03782 0.000001000.00000 64 D18 -0.00550 -0.05197 0.000001000.00000 65 D19 0.05422 0.04618 0.000001000.00000 66 D20 0.16441 0.01376 0.000001000.00000 67 D21 -0.00667 -0.07603 0.000001000.00000 68 D22 -0.00009 0.00479 0.000001000.00000 69 D23 -0.00364 -0.04220 0.000001000.00000 70 D24 0.01279 -0.04727 0.000001000.00000 71 D25 -0.01290 0.05705 0.000001000.00000 72 D26 -0.01645 0.01006 0.000001000.00000 73 D27 -0.00001 0.00500 0.000001000.00000 74 D28 0.00358 0.05224 0.000001000.00000 75 D29 0.00003 0.00524 0.000001000.00000 76 D30 0.01646 0.00018 0.000001000.00000 77 D31 -0.05563 -0.07485 0.000001000.00000 78 D32 -0.05404 -0.05066 0.000001000.00000 79 D33 0.00536 0.04789 0.000001000.00000 80 D34 0.00695 0.07209 0.000001000.00000 81 D35 -0.16584 -0.04150 0.000001000.00000 82 D36 -0.16425 -0.01731 0.000001000.00000 83 D37 -0.05530 -0.03038 0.000001000.00000 84 D38 0.00560 0.09322 0.000001000.00000 85 D39 -0.16551 -0.07517 0.000001000.00000 86 D40 -0.05418 -0.05430 0.000001000.00000 87 D41 0.00672 0.06930 0.000001000.00000 88 D42 -0.16439 -0.09909 0.000001000.00000 RFO step: Lambda0=6.445927125D-12 Lambda=-1.12946820D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044852 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00008 0.00000 0.00031 0.00031 2.61073 R2 4.04443 0.00005 0.00000 -0.00065 -0.00065 4.04378 R3 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 R4 2.03000 -0.00001 0.00000 -0.00004 -0.00004 2.02997 R5 2.61028 0.00006 0.00000 0.00031 0.00031 2.61059 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R7 4.04503 0.00003 0.00000 -0.00111 -0.00111 4.04392 R8 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R9 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R10 2.61038 0.00006 0.00000 0.00031 0.00031 2.61069 R11 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R12 2.02939 0.00002 0.00000 0.00006 0.00006 2.02945 R13 2.61033 0.00008 0.00000 0.00030 0.00030 2.61063 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R15 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02999 R16 2.02939 0.00001 0.00000 0.00004 0.00004 2.02943 A1 1.80439 -0.00002 0.00000 0.00012 0.00012 1.80451 A2 2.08800 0.00000 0.00000 0.00001 0.00001 2.08801 A3 2.07485 -0.00001 0.00000 -0.00017 -0.00017 2.07468 A4 1.76325 0.00006 0.00000 0.00037 0.00037 1.76361 A5 1.59472 0.00001 0.00000 0.00025 0.00025 1.59497 A6 2.00193 -0.00001 0.00000 -0.00022 -0.00022 2.00171 A7 2.12330 0.00013 0.00000 0.00024 0.00024 2.12355 A8 2.05053 -0.00008 0.00000 -0.00043 -0.00043 2.05011 A9 2.05057 -0.00007 0.00000 -0.00037 -0.00037 2.05020 A10 1.80403 -0.00001 0.00000 0.00021 0.00021 1.80424 A11 2.08878 -0.00002 0.00000 -0.00013 -0.00013 2.08865 A12 2.07403 0.00002 0.00000 -0.00008 -0.00008 2.07395 A13 1.76388 0.00002 0.00000 0.00022 0.00022 1.76410 A14 1.59481 0.00001 0.00000 0.00041 0.00041 1.59522 A15 2.00174 0.00000 0.00000 -0.00022 -0.00022 2.00152 A16 1.80428 -0.00002 0.00000 0.00021 0.00021 1.80449 A17 1.59436 0.00000 0.00000 0.00038 0.00038 1.59473 A18 1.76431 0.00002 0.00000 0.00029 0.00029 1.76460 A19 2.07434 0.00002 0.00000 -0.00005 -0.00005 2.07429 A20 2.08841 -0.00002 0.00000 -0.00016 -0.00016 2.08825 A21 2.00170 0.00000 0.00000 -0.00023 -0.00023 2.00147 A22 2.12330 0.00013 0.00000 0.00024 0.00024 2.12354 A23 2.05062 -0.00007 0.00000 -0.00041 -0.00041 2.05021 A24 2.05049 -0.00007 0.00000 -0.00038 -0.00038 2.05011 A25 1.80415 -0.00002 0.00000 0.00012 0.00012 1.80427 A26 1.59516 0.00001 0.00000 0.00029 0.00029 1.59545 A27 1.76283 0.00006 0.00000 0.00030 0.00030 1.76312 A28 2.07453 -0.00002 0.00000 -0.00019 -0.00019 2.07434 A29 2.08838 0.00000 0.00000 0.00004 0.00004 2.08842 A30 2.00198 -0.00001 0.00000 -0.00022 -0.00022 2.00176 D1 1.12976 -0.00003 0.00000 -0.00039 -0.00039 1.12937 D2 -1.64105 0.00003 0.00000 0.00137 0.00137 -1.63968 D3 3.07048 0.00003 0.00000 0.00016 0.00016 3.07063 D4 0.29967 0.00009 0.00000 0.00191 0.00191 0.30158 D5 -0.60105 -0.00003 0.00000 -0.00070 -0.00070 -0.60175 D6 2.91133 0.00003 0.00000 0.00105 0.00105 2.91239 D7 0.00235 -0.00001 0.00000 -0.00023 -0.00023 0.00212 D8 -2.09446 0.00001 0.00000 -0.00014 -0.00014 -2.09459 D9 2.17273 0.00001 0.00000 -0.00001 -0.00001 2.17272 D10 -2.16789 -0.00002 0.00000 -0.00044 -0.00044 -2.16833 D11 2.01849 -0.00001 0.00000 -0.00035 -0.00035 2.01814 D12 0.00249 -0.00001 0.00000 -0.00023 -0.00023 0.00227 D13 2.09940 -0.00002 0.00000 -0.00032 -0.00032 2.09909 D14 0.00259 -0.00001 0.00000 -0.00022 -0.00022 0.00237 D15 -2.01340 -0.00001 0.00000 -0.00010 -0.00010 -2.01350 D16 -1.13193 0.00004 0.00000 0.00058 0.00058 -1.13135 D17 -3.07356 0.00003 0.00000 0.00022 0.00022 -3.07334 D18 0.59849 0.00004 0.00000 0.00117 0.00117 0.59966 D19 1.63887 -0.00002 0.00000 -0.00119 -0.00119 1.63768 D20 -0.30276 -0.00002 0.00000 -0.00155 -0.00155 -0.30431 D21 -2.91389 -0.00002 0.00000 -0.00060 -0.00060 -2.91450 D22 0.00235 -0.00001 0.00000 -0.00024 -0.00024 0.00212 D23 2.09875 0.00001 0.00000 -0.00015 -0.00015 2.09860 D24 -2.16874 0.00001 0.00000 -0.00027 -0.00027 -2.16900 D25 2.17358 -0.00003 0.00000 -0.00020 -0.00020 2.17337 D26 -2.01321 -0.00001 0.00000 -0.00012 -0.00012 -2.01333 D27 0.00249 -0.00001 0.00000 -0.00023 -0.00023 0.00226 D28 -2.09381 -0.00002 0.00000 -0.00031 -0.00031 -2.09412 D29 0.00259 -0.00001 0.00000 -0.00023 -0.00023 0.00236 D30 2.01829 0.00000 0.00000 -0.00034 -0.00034 2.01795 D31 1.12970 -0.00003 0.00000 -0.00034 -0.00034 1.12936 D32 -1.64110 0.00003 0.00000 0.00143 0.00143 -1.63967 D33 -0.60044 -0.00003 0.00000 -0.00089 -0.00089 -0.60133 D34 2.91195 0.00003 0.00000 0.00088 0.00088 2.91283 D35 3.07185 -0.00002 0.00000 0.00010 0.00010 3.07195 D36 0.30105 0.00004 0.00000 0.00186 0.00186 0.30291 D37 -1.13198 0.00004 0.00000 0.00061 0.00061 -1.13137 D38 0.59910 0.00004 0.00000 0.00096 0.00096 0.60006 D39 -3.07218 -0.00002 0.00000 0.00014 0.00014 -3.07204 D40 1.63885 -0.00002 0.00000 -0.00116 -0.00116 1.63769 D41 -2.91326 -0.00002 0.00000 -0.00081 -0.00081 -2.91407 D42 -0.30136 -0.00008 0.00000 -0.00163 -0.00163 -0.30299 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.647273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.908252 3.773534 1.573733 2 6 0 -6.517974 2.586453 1.216338 3 6 0 -6.584997 1.514990 2.085778 4 6 0 -4.534908 0.958793 2.344960 5 6 0 -3.855042 1.865800 1.555201 6 6 0 -3.858470 3.218289 1.836741 7 1 0 -5.816666 4.562216 0.850592 8 1 0 -6.625689 2.380492 0.165340 9 1 0 -3.621329 1.569178 0.547226 10 1 0 -3.877030 3.534004 2.863356 11 1 0 -3.372893 3.901968 1.165831 12 1 0 -5.976327 4.105196 2.593193 13 1 0 -7.010235 0.586513 1.753470 14 1 0 -6.693196 1.707043 3.137177 15 1 0 -4.594047 1.134934 3.403015 16 1 0 -4.563890 -0.076372 2.060462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381540 0.000000 3 C 2.412715 1.381467 0.000000 4 C 3.225466 2.802787 2.139952 0.000000 5 C 2.802760 2.779455 2.803075 1.381520 0.000000 6 C 2.139878 2.803047 3.224468 2.412712 1.381486 7 H 1.073937 2.128202 3.376626 4.106178 3.408094 8 H 2.106859 1.076393 2.106854 3.338164 3.142150 9 H 3.338102 3.142151 3.339672 2.106904 1.076393 10 H 2.417926 3.253475 3.466140 2.707997 2.120061 11 H 2.571172 3.409496 4.106285 3.376818 2.128393 12 H 1.074212 2.120304 2.708711 3.469749 3.254561 13 H 3.376948 2.128519 1.073931 2.572100 3.410444 14 H 2.707559 2.119831 1.074258 2.417787 3.253147 15 H 3.469239 3.254221 2.417320 1.074245 2.120072 16 H 4.106822 3.409050 2.572537 1.073939 2.128329 6 7 8 9 10 6 C 0.000000 7 H 2.571606 0.000000 8 H 3.339609 2.425698 0.000000 9 H 2.106811 3.724220 3.135323 0.000000 10 H 1.074225 2.978360 4.020573 3.048013 0.000000 11 H 1.073928 2.550947 3.727809 2.426171 1.808631 12 H 2.417466 1.808596 3.048073 4.020371 2.192326 13 H 4.106922 4.248060 2.426602 3.728987 4.442581 14 H 3.465641 3.761488 3.047935 4.020351 3.368019 15 H 2.708257 4.444763 4.020140 3.047996 2.561421 16 H 3.376753 4.954768 3.725410 2.426136 3.761812 11 12 13 14 15 11 H 0.000000 12 H 2.975992 0.000000 13 H 4.956594 3.762344 0.000000 14 H 4.441657 2.561437 1.808520 0.000000 15 H 3.762005 3.374754 2.976529 2.191895 0.000000 16 H 4.248062 4.445705 2.553089 2.978897 1.808485 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 -1.071154 1.205589 0.177448 2 6 0 -1.389727 -0.001588 -0.414065 3 6 0 -1.068759 -1.207124 0.179324 4 6 0 1.071192 -1.205632 0.177349 5 6 0 1.389727 0.001579 -0.414067 6 6 0 1.068722 1.207077 0.179426 7 1 0 -1.277104 2.122426 -0.342488 8 1 0 -1.567660 -0.002552 -1.475649 9 1 0 1.567659 0.002737 -1.475651 10 1 0 1.094161 1.280393 1.250845 11 1 0 1.273837 2.125457 -0.338095 12 1 0 -1.098164 1.281412 1.248641 13 1 0 -1.274904 -2.125631 -0.337568 14 1 0 -1.093951 -1.280021 1.250810 15 1 0 1.097944 -1.281024 1.248611 16 1 0 1.278180 -2.122601 -0.341950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349171 3.7588238 2.3803047 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 228.8314515391 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000001 0.000072 Ang= -0.01 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) = -231.602802086 A.U. after 10 cycles NFock= 10 Conv=0.13D-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 0.000026709 -0.000081825 -0.000086087 2 6 -0.000076881 0.000068101 0.000064469 3 6 -0.000005697 0.000044862 -0.000002986 4 6 0.000025078 0.000034323 -0.000006512 5 6 0.000077511 0.000007197 0.000089285 6 6 -0.000040383 -0.000061534 -0.000086863 7 1 -0.000057608 0.000015817 0.000012589 8 1 0.000048434 -0.000014768 0.000026245 9 1 -0.000052998 0.000015263 0.000012762 10 1 0.000002360 0.000005664 0.000012296 11 1 0.000046520 -0.000027951 0.000008613 12 1 -0.000003712 -0.000015565 0.000019727 13 1 0.000018814 0.000010318 -0.000044086 14 1 -0.000006651 -0.000015632 0.000003609 15 1 -0.000001111 0.000006693 0.000000962 16 1 -0.000000384 0.000009035 -0.000024022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089285 RMS 0.000040278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087558 RMS 0.000023205 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 --- -0.20257 0.00535 0.01403 0.01573 0.01760 Eigenvalues --- 0.01992 0.03912 0.04080 0.05265 0.06095 Eigenvalues --- 0.06200 0.06279 0.06426 0.06604 0.07257 Eigenvalues --- 0.07577 0.07853 0.08225 0.08281 0.08684 Eigenvalues --- 0.09741 0.10081 0.11484 0.14975 0.14994 Eigenvalues --- 0.15907 0.19252 0.22104 0.34499 0.34514 Eigenvalues --- 0.34514 0.34522 0.34526 0.34526 0.34576 Eigenvalues --- 0.34609 0.34646 0.35746 0.38599 0.40441 Eigenvalues --- 0.40805 0.461641000.000001000.000001000.00000 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 R5 R10 R1 1 0.60493 -0.57429 -0.17720 -0.17707 0.17654 R13 A1 A25 D5 D38 1 0.17643 0.11809 0.11763 -0.09488 0.09076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.17654 -0.00003 -0.20257 2 R2 -0.58237 -0.57429 -0.00003 0.00535 3 R3 0.00410 -0.00357 0.00000 0.01403 4 R4 0.00302 -0.00171 -0.00005 0.01573 5 R5 -0.05303 -0.17720 0.00000 0.01760 6 R6 0.00000 0.02128 0.00000 0.01992 7 R7 0.58225 0.60493 -0.00004 0.03912 8 R8 -0.00411 -0.00683 0.00000 0.04080 9 R9 -0.00303 -0.00247 0.00000 0.05265 10 R10 -0.05303 -0.17707 -0.00001 0.06095 11 R11 -0.00302 -0.00245 -0.00002 0.06200 12 R12 -0.00410 -0.00687 0.00000 0.06279 13 R13 0.05302 0.17643 0.00000 0.06426 14 R14 0.00000 0.02127 0.00000 0.06604 15 R15 0.00302 -0.00174 0.00000 0.07257 16 R16 0.00410 -0.00354 -0.00002 0.07577 17 A1 0.10979 0.11809 0.00000 0.07853 18 A2 -0.04482 -0.04641 0.00001 0.08225 19 A3 -0.01409 -0.01573 0.00000 0.08281 20 A4 0.04373 -0.01569 0.00000 0.08684 21 A5 0.00005 0.04769 -0.00001 0.09741 22 A6 -0.02115 -0.01500 -0.00002 0.10081 23 A7 -0.00010 -0.02947 0.00011 0.11484 24 A8 -0.00659 0.01113 0.00000 0.14975 25 A9 0.00675 0.01183 -0.00001 0.14994 26 A10 -0.10983 -0.08237 0.00000 0.15907 27 A11 0.04489 0.05806 0.00000 0.19252 28 A12 0.01401 -0.01666 0.00007 0.22104 29 A13 -0.04358 0.05054 -0.00001 0.34499 30 A14 -0.00003 -0.05656 0.00000 0.34514 31 A15 0.02119 0.00175 0.00000 0.34514 32 A16 -0.10971 -0.08175 -0.00001 0.34522 33 A17 -0.00016 -0.05730 0.00000 0.34526 34 A18 -0.04370 0.05091 0.00000 0.34526 35 A19 0.01410 -0.01616 0.00001 0.34576 36 A20 0.04492 0.05751 0.00001 0.34609 37 A21 0.02118 0.00169 0.00000 0.34646 38 A22 0.00008 -0.02933 -0.00005 0.35746 39 A23 0.00659 0.01206 0.00000 0.38599 40 A24 -0.00675 0.01075 0.00001 0.40441 41 A25 0.10991 0.11763 0.00000 0.40805 42 A26 -0.00008 0.04824 -0.00014 0.46164 43 A27 0.04360 -0.01612 0.000001000.00000 44 A28 -0.01400 -0.01609 0.000001000.00000 45 A29 -0.04479 -0.04595 0.000001000.00000 46 A30 -0.02116 -0.01488 0.000001000.00000 47 D1 0.05547 0.02711 0.000001000.00000 48 D2 0.05395 0.04387 0.000001000.00000 49 D3 0.16572 0.06845 0.000001000.00000 50 D4 0.16420 0.08521 0.000001000.00000 51 D5 -0.00547 -0.09488 0.000001000.00000 52 D6 -0.00700 -0.07812 0.000001000.00000 53 D7 0.00008 0.00477 0.000001000.00000 54 D8 -0.00362 -0.01203 0.000001000.00000 55 D9 0.01287 -0.00579 0.000001000.00000 56 D10 -0.01277 0.01542 0.000001000.00000 57 D11 -0.01647 -0.00138 0.000001000.00000 58 D12 0.00001 0.00485 0.000001000.00000 59 D13 0.00367 0.02182 0.000001000.00000 60 D14 -0.00003 0.00503 0.000001000.00000 61 D15 0.01646 0.01126 0.000001000.00000 62 D16 0.05539 0.06948 0.000001000.00000 63 D17 0.16558 0.03682 0.000001000.00000 64 D18 -0.00548 -0.05231 0.000001000.00000 65 D19 0.05421 0.05258 0.000001000.00000 66 D20 0.16439 0.01992 0.000001000.00000 67 D21 -0.00666 -0.06921 0.000001000.00000 68 D22 -0.00008 0.00450 0.000001000.00000 69 D23 -0.00363 -0.04244 0.000001000.00000 70 D24 0.01281 -0.04771 0.000001000.00000 71 D25 -0.01290 0.05692 0.000001000.00000 72 D26 -0.01646 0.00997 0.000001000.00000 73 D27 -0.00001 0.00471 0.000001000.00000 74 D28 0.00358 0.05188 0.000001000.00000 75 D29 0.00003 0.00493 0.000001000.00000 76 D30 0.01648 -0.00033 0.000001000.00000 77 D31 -0.05562 -0.07382 0.000001000.00000 78 D32 -0.05403 -0.05679 0.000001000.00000 79 D33 0.00534 0.04837 0.000001000.00000 80 D34 0.00694 0.06540 0.000001000.00000 81 D35 -0.16583 -0.04047 0.000001000.00000 82 D36 -0.16423 -0.02344 0.000001000.00000 83 D37 -0.05524 -0.03144 0.000001000.00000 84 D38 0.00561 0.09076 0.000001000.00000 85 D39 -0.16547 -0.07219 0.000001000.00000 86 D40 -0.05413 -0.04821 0.000001000.00000 87 D41 0.00672 0.07400 0.000001000.00000 88 D42 -0.16436 -0.08895 0.000001000.00000 RFO step: Lambda0=4.504243145D-09 Lambda=-5.55401655D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073442 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 -0.00009 0.00000 -0.00015 -0.00015 2.61058 R2 4.04378 0.00005 0.00000 -0.00077 -0.00077 4.04301 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02997 0.00001 0.00000 0.00008 0.00008 2.03004 R5 2.61059 -0.00006 0.00000 -0.00014 -0.00014 2.61046 R6 2.03409 -0.00003 0.00000 -0.00002 -0.00002 2.03407 R7 4.04392 0.00001 0.00000 -0.00068 -0.00068 4.04325 R8 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00000 0.00000 0.00001 0.00001 2.03007 R10 2.61069 -0.00006 0.00000 -0.00018 -0.00018 2.61051 R11 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61063 -0.00009 0.00000 -0.00011 -0.00011 2.61052 R14 2.03409 -0.00003 0.00000 -0.00002 -0.00002 2.03407 R15 2.02999 0.00001 0.00000 0.00007 0.00007 2.03006 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80451 0.00000 0.00000 0.00012 0.00012 1.80463 A2 2.08801 -0.00001 0.00000 -0.00008 -0.00008 2.08793 A3 2.07468 -0.00001 0.00000 -0.00022 -0.00022 2.07446 A4 1.76361 0.00004 0.00000 0.00042 0.00042 1.76404 A5 1.59497 0.00000 0.00000 0.00020 0.00020 1.59518 A6 2.00171 0.00000 0.00000 -0.00008 -0.00008 2.00162 A7 2.12355 0.00003 0.00000 0.00003 0.00003 2.12358 A8 2.05011 -0.00002 0.00000 -0.00021 -0.00021 2.04990 A9 2.05020 -0.00002 0.00000 -0.00023 -0.00023 2.04998 A10 1.80424 0.00000 0.00000 0.00021 0.00021 1.80446 A11 2.08865 -0.00002 0.00000 -0.00033 -0.00033 2.08832 A12 2.07395 0.00002 0.00000 0.00013 0.00013 2.07409 A13 1.76410 0.00000 0.00000 0.00002 0.00002 1.76413 A14 1.59522 -0.00001 0.00000 0.00017 0.00017 1.59538 A15 2.00152 0.00001 0.00000 0.00001 0.00001 2.00153 A16 1.80449 0.00000 0.00000 0.00010 0.00010 1.80459 A17 1.59473 0.00000 0.00000 0.00032 0.00032 1.59505 A18 1.76460 0.00000 0.00000 -0.00007 -0.00007 1.76452 A19 2.07429 0.00001 0.00000 0.00000 0.00000 2.07429 A20 2.08825 -0.00002 0.00000 -0.00018 -0.00018 2.08806 A21 2.00147 0.00001 0.00000 0.00002 0.00002 2.00149 A22 2.12354 0.00003 0.00000 0.00003 0.00003 2.12357 A23 2.05021 -0.00002 0.00000 -0.00027 -0.00027 2.04994 A24 2.05011 -0.00002 0.00000 -0.00016 -0.00016 2.04994 A25 1.80427 0.00000 0.00000 0.00023 0.00023 1.80450 A26 1.59545 0.00000 0.00000 0.00006 0.00006 1.59551 A27 1.76312 0.00004 0.00000 0.00051 0.00051 1.76364 A28 2.07434 0.00000 0.00000 -0.00009 -0.00009 2.07426 A29 2.08842 -0.00002 0.00000 -0.00022 -0.00022 2.08819 A30 2.00176 0.00000 0.00000 -0.00010 -0.00010 2.00166 D1 1.12937 -0.00002 0.00000 0.00014 0.00014 1.12951 D2 -1.63968 0.00001 0.00000 0.00139 0.00139 -1.63829 D3 3.07063 0.00002 0.00000 0.00071 0.00071 3.07134 D4 0.30158 0.00005 0.00000 0.00197 0.00197 0.30355 D5 -0.60175 -0.00001 0.00000 -0.00010 -0.00010 -0.60185 D6 2.91239 0.00002 0.00000 0.00115 0.00115 2.91354 D7 0.00212 -0.00001 0.00000 -0.00105 -0.00105 0.00108 D8 -2.09459 0.00000 0.00000 -0.00101 -0.00101 -2.09561 D9 2.17272 -0.00001 0.00000 -0.00099 -0.00099 2.17173 D10 -2.16833 -0.00001 0.00000 -0.00118 -0.00118 -2.16951 D11 2.01814 0.00000 0.00000 -0.00115 -0.00115 2.01699 D12 0.00227 -0.00001 0.00000 -0.00112 -0.00112 0.00114 D13 2.09909 -0.00001 0.00000 -0.00119 -0.00119 2.09790 D14 0.00237 -0.00001 0.00000 -0.00116 -0.00116 0.00121 D15 -2.01350 -0.00001 0.00000 -0.00113 -0.00113 -2.01463 D16 -1.13135 0.00002 0.00000 0.00086 0.00086 -1.13049 D17 -3.07334 0.00003 0.00000 0.00084 0.00084 -3.07250 D18 0.59966 0.00002 0.00000 0.00123 0.00123 0.60089 D19 1.63768 -0.00001 0.00000 -0.00039 -0.00039 1.63729 D20 -0.30431 0.00000 0.00000 -0.00041 -0.00041 -0.30472 D21 -2.91450 -0.00001 0.00000 -0.00002 -0.00002 -2.91452 D22 0.00212 -0.00001 0.00000 -0.00105 -0.00105 0.00106 D23 2.09860 0.00001 0.00000 -0.00095 -0.00095 2.09766 D24 -2.16900 0.00002 0.00000 -0.00086 -0.00086 -2.16986 D25 2.17337 -0.00003 0.00000 -0.00133 -0.00133 2.17205 D26 -2.01333 -0.00002 0.00000 -0.00122 -0.00122 -2.01454 D27 0.00226 -0.00001 0.00000 -0.00113 -0.00113 0.00113 D28 -2.09412 -0.00002 0.00000 -0.00128 -0.00128 -2.09540 D29 0.00236 -0.00001 0.00000 -0.00117 -0.00117 0.00119 D30 2.01795 0.00000 0.00000 -0.00108 -0.00108 2.01686 D31 1.12936 -0.00002 0.00000 0.00014 0.00014 1.12950 D32 -1.63967 0.00001 0.00000 0.00140 0.00140 -1.63827 D33 -0.60133 -0.00002 0.00000 -0.00029 -0.00029 -0.60162 D34 2.91283 0.00001 0.00000 0.00096 0.00096 2.91379 D35 3.07195 -0.00002 0.00000 0.00003 0.00003 3.07198 D36 0.30291 0.00000 0.00000 0.00129 0.00129 0.30420 D37 -1.13137 0.00002 0.00000 0.00084 0.00084 -1.13052 D38 0.60006 0.00002 0.00000 0.00102 0.00102 0.60109 D39 -3.07204 -0.00002 0.00000 0.00015 0.00015 -3.07189 D40 1.63769 0.00000 0.00000 -0.00043 -0.00043 1.63725 D41 -2.91407 -0.00001 0.00000 -0.00025 -0.00025 -2.91432 D42 -0.30299 -0.00004 0.00000 -0.00113 -0.00113 -0.30412 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002418 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-2.754524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.908065 3.773437 1.574209 2 6 0 -6.517953 2.586636 1.216473 3 6 0 -6.584861 1.514832 2.085386 4 6 0 -4.535104 0.959187 2.345427 5 6 0 -3.855085 1.865699 1.555402 6 6 0 -3.858549 3.218292 1.836170 7 1 0 -5.817220 4.562620 0.851523 8 1 0 -6.624794 2.380791 0.165372 9 1 0 -3.622300 1.568734 0.547322 10 1 0 -3.876388 3.534504 2.862683 11 1 0 -3.372850 3.901411 1.164781 12 1 0 -5.976052 4.104529 2.593902 13 1 0 -7.009629 0.586456 1.752191 14 1 0 -6.693932 1.706245 3.136818 15 1 0 -4.594270 1.135757 3.403419 16 1 0 -4.563891 -0.076096 2.061334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.412602 1.381394 0.000000 4 C 3.224873 2.802644 2.139595 0.000000 5 C 2.802596 2.779476 2.802797 1.381424 0.000000 6 C 2.139469 2.802756 3.224386 2.412597 1.381430 7 H 1.073936 2.128081 3.376493 4.106130 3.408637 8 H 2.106652 1.076383 2.106640 3.337724 3.141464 9 H 3.337653 3.141447 3.338459 2.106642 1.076383 10 H 2.417637 3.253664 3.466857 2.708085 2.119988 11 H 2.571250 3.409249 4.106128 3.376603 2.128205 12 H 1.074252 2.120133 2.708462 3.468609 3.254127 13 H 3.376680 2.128252 1.073931 2.571795 3.409742 14 H 2.707880 2.119854 1.074265 2.417630 3.253515 15 H 3.468346 3.253973 2.417305 1.074255 2.119995 16 H 4.106458 3.409148 2.572149 1.073940 2.128131 6 7 8 9 10 6 C 0.000000 7 H 2.571603 0.000000 8 H 3.338426 2.425563 0.000000 9 H 2.106652 3.724724 3.133734 0.000000 10 H 1.074262 2.978023 4.019985 3.047903 0.000000 11 H 1.073926 2.551524 3.726425 2.425874 1.808603 12 H 2.417312 1.808579 3.047933 4.019812 2.192205 13 H 4.106448 4.247696 2.426052 3.727006 4.443127 14 H 3.466608 3.761658 3.047833 4.019865 3.369902 15 H 2.708230 4.444229 4.019713 3.047865 2.561589 16 H 3.376566 4.955014 3.725357 2.425756 3.761815 11 12 13 14 15 11 H 0.000000 12 H 2.976627 0.000000 13 H 4.955819 3.762126 0.000000 14 H 4.442665 2.561615 1.808531 0.000000 15 H 3.761943 3.373166 2.976952 2.192057 0.000000 16 H 4.247699 4.444711 2.552681 2.978335 1.808508 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 -1.070372 1.205890 0.177875 2 6 0 -1.389740 -0.000844 -0.413928 3 6 0 -1.069157 -1.206712 0.178827 4 6 0 1.070438 -1.205901 0.177830 5 6 0 1.389736 0.000827 -0.413936 6 6 0 1.069097 1.206695 0.178872 7 1 0 -1.276712 2.122996 -0.341430 8 1 0 -1.566881 -0.001325 -1.475635 9 1 0 1.566852 0.001379 -1.475647 10 1 0 1.095119 1.280660 1.250269 11 1 0 1.274810 2.124613 -0.339227 12 1 0 -1.097086 1.281135 1.249156 13 1 0 -1.275383 -2.124699 -0.338955 14 1 0 -1.095041 -1.280479 1.250244 15 1 0 1.097015 -1.280928 1.249132 16 1 0 1.277296 -2.123085 -0.341142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354025 3.7595681 2.3806652 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 228.8458485988 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000001 0.000219 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) = -231.602802376 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000000141 0.000036607 -0.000012609 2 6 0.000012891 0.000004918 -0.000032347 3 6 -0.000066174 -0.000021414 0.000044753 4 6 0.000041867 -0.000049042 0.000056803 5 6 -0.000005100 -0.000003761 -0.000030832 6 6 0.000013755 0.000035689 -0.000010643 7 1 -0.000011249 0.000013484 0.000007225 8 1 -0.000007032 0.000000881 0.000010804 9 1 0.000006627 0.000003363 0.000011220 10 1 0.000000199 0.000004546 -0.000009088 11 1 0.000022500 -0.000004484 0.000001541 12 1 -0.000004220 -0.000007711 -0.000002500 13 1 0.000013581 -0.000003221 -0.000020569 14 1 0.000005400 -0.000014635 -0.000000338 15 1 -0.000002739 0.000002294 -0.000001071 16 1 -0.000020447 0.000002485 -0.000012348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066174 RMS 0.000021604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052235 RMS 0.000013486 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 --- -0.20092 0.00352 0.01403 0.01650 0.01836 Eigenvalues --- 0.01993 0.03454 0.04081 0.05271 0.06086 Eigenvalues --- 0.06277 0.06428 0.06442 0.06613 0.07263 Eigenvalues --- 0.07512 0.07853 0.08224 0.08282 0.08684 Eigenvalues --- 0.09752 0.09861 0.10213 0.14971 0.14986 Eigenvalues --- 0.15909 0.19254 0.21828 0.34500 0.34514 Eigenvalues --- 0.34514 0.34521 0.34526 0.34526 0.34577 Eigenvalues --- 0.34613 0.34646 0.35586 0.38599 0.40424 Eigenvalues --- 0.40805 0.460951000.000001000.000001000.00000 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 R5 R10 R1 1 0.60554 -0.57529 -0.17807 -0.17791 0.17641 R13 A1 A25 D5 D38 1 0.17625 0.11741 0.11688 -0.09481 0.08988 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.17641 -0.00001 -0.20092 2 R2 -0.58234 -0.57529 -0.00002 0.00352 3 R3 0.00410 -0.00360 0.00000 0.01403 4 R4 0.00302 -0.00142 0.00002 0.01650 5 R5 -0.05303 -0.17807 0.00001 0.01836 6 R6 0.00000 0.02138 0.00000 0.01993 7 R7 0.58230 0.60554 -0.00003 0.03454 8 R8 -0.00411 -0.00685 0.00000 0.04081 9 R9 -0.00302 -0.00219 -0.00001 0.05271 10 R10 -0.05302 -0.17791 -0.00001 0.06086 11 R11 -0.00302 -0.00220 0.00001 0.06277 12 R12 -0.00410 -0.00685 0.00000 0.06428 13 R13 0.05303 0.17625 0.00001 0.06442 14 R14 0.00000 0.02137 -0.00001 0.06613 15 R15 0.00302 -0.00140 0.00000 0.07263 16 R16 0.00411 -0.00359 0.00002 0.07512 17 A1 0.10977 0.11741 0.00000 0.07853 18 A2 -0.04490 -0.04655 0.00001 0.08224 19 A3 -0.01411 -0.01517 0.00000 0.08282 20 A4 0.04374 -0.01950 0.00000 0.08684 21 A5 0.00008 0.04971 -0.00001 0.09752 22 A6 -0.02118 -0.01417 0.00003 0.09861 23 A7 -0.00003 -0.03092 0.00003 0.10213 24 A8 -0.00661 0.01194 0.00001 0.14971 25 A9 0.00670 0.01284 -0.00001 0.14986 26 A10 -0.10986 -0.08337 0.00000 0.15909 27 A11 0.04489 0.05840 0.00000 0.19254 28 A12 0.01406 -0.01734 0.00003 0.21828 29 A13 -0.04360 0.05025 0.00000 0.34500 30 A14 0.00001 -0.05377 0.00000 0.34514 31 A15 0.02121 0.00141 0.00000 0.34514 32 A16 -0.10974 -0.08269 -0.00001 0.34521 33 A17 -0.00012 -0.05462 0.00000 0.34526 34 A18 -0.04373 0.05071 0.00000 0.34526 35 A19 0.01411 -0.01671 0.00000 0.34577 36 A20 0.04495 0.05770 0.00000 0.34613 37 A21 0.02119 0.00135 0.00000 0.34646 38 A22 0.00002 -0.03090 -0.00001 0.35586 39 A23 0.00661 0.01307 0.00000 0.38599 40 A24 -0.00670 0.01168 0.00002 0.40424 41 A25 0.10989 0.11688 0.00000 0.40805 42 A26 -0.00005 0.05036 0.00009 0.46095 43 A27 0.04361 -0.01998 0.000001000.00000 44 A28 -0.01406 -0.01571 0.000001000.00000 45 A29 -0.04485 -0.04589 0.000001000.00000 46 A30 -0.02119 -0.01406 0.000001000.00000 47 D1 0.05550 0.02934 0.000001000.00000 48 D2 0.05396 0.04466 0.000001000.00000 49 D3 0.16573 0.06540 0.000001000.00000 50 D4 0.16419 0.08071 0.000001000.00000 51 D5 -0.00543 -0.09481 0.000001000.00000 52 D6 -0.00698 -0.07949 0.000001000.00000 53 D7 0.00004 0.00558 0.000001000.00000 54 D8 -0.00363 -0.01213 0.000001000.00000 55 D9 0.01287 -0.00678 0.000001000.00000 56 D10 -0.01282 0.01820 0.000001000.00000 57 D11 -0.01648 0.00049 0.000001000.00000 58 D12 0.00002 0.00584 0.000001000.00000 59 D13 0.00364 0.02373 0.000001000.00000 60 D14 -0.00003 0.00602 0.000001000.00000 61 D15 0.01647 0.01137 0.000001000.00000 62 D16 0.05535 0.06651 0.000001000.00000 63 D17 0.16553 0.03471 0.000001000.00000 64 D18 -0.00551 -0.05282 0.000001000.00000 65 D19 0.05418 0.05101 0.000001000.00000 66 D20 0.16436 0.01921 0.000001000.00000 67 D21 -0.00668 -0.06833 0.000001000.00000 68 D22 -0.00004 0.00541 0.000001000.00000 69 D23 -0.00362 -0.04154 0.000001000.00000 70 D24 0.01284 -0.04655 0.000001000.00000 71 D25 -0.01289 0.05770 0.000001000.00000 72 D26 -0.01647 0.01074 0.000001000.00000 73 D27 -0.00002 0.00573 0.000001000.00000 74 D28 0.00361 0.05291 0.000001000.00000 75 D29 0.00003 0.00596 0.000001000.00000 76 D30 0.01649 0.00095 0.000001000.00000 77 D31 -0.05555 -0.07170 0.000001000.00000 78 D32 -0.05399 -0.05612 0.000001000.00000 79 D33 0.00539 0.04807 0.000001000.00000 80 D34 0.00696 0.06365 0.000001000.00000 81 D35 -0.16577 -0.03916 0.000001000.00000 82 D36 -0.16420 -0.02358 0.000001000.00000 83 D37 -0.05530 -0.03451 0.000001000.00000 84 D38 0.00556 0.08988 0.000001000.00000 85 D39 -0.16550 -0.06993 0.000001000.00000 86 D40 -0.05415 -0.04981 0.000001000.00000 87 D41 0.00670 0.07459 0.000001000.00000 88 D42 -0.16435 -0.08523 0.000001000.00000 RFO step: Lambda0=5.749377779D-10 Lambda=-2.33492489D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072030 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.00004 0.00000 0.00009 0.00009 2.61067 R2 4.04301 0.00003 0.00000 0.00057 0.00057 4.04358 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.61046 0.00005 0.00000 0.00008 0.00008 2.61053 R6 2.03407 -0.00001 0.00000 -0.00001 -0.00001 2.03406 R7 4.04325 0.00002 0.00000 0.00086 0.00086 4.04410 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03004 R10 2.61051 0.00005 0.00000 0.00003 0.00003 2.61054 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R13 2.61052 0.00004 0.00000 0.00013 0.00013 2.61066 R14 2.03407 -0.00001 0.00000 -0.00001 -0.00001 2.03406 R15 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80463 -0.00001 0.00000 -0.00016 -0.00016 1.80447 A2 2.08793 0.00000 0.00000 0.00014 0.00014 2.08807 A3 2.07446 0.00000 0.00000 -0.00012 -0.00012 2.07435 A4 1.76404 0.00001 0.00000 0.00007 0.00007 1.76411 A5 1.59518 0.00000 0.00000 0.00007 0.00007 1.59525 A6 2.00162 0.00000 0.00000 -0.00001 -0.00001 2.00161 A7 2.12358 0.00003 0.00000 0.00021 0.00021 2.12379 A8 2.04990 -0.00001 0.00000 -0.00006 -0.00006 2.04984 A9 2.04998 -0.00002 0.00000 -0.00007 -0.00007 2.04991 A10 1.80446 -0.00001 0.00000 -0.00008 -0.00008 1.80438 A11 2.08832 -0.00001 0.00000 -0.00018 -0.00018 2.08814 A12 2.07409 0.00001 0.00000 0.00037 0.00037 2.07446 A13 1.76413 0.00000 0.00000 -0.00022 -0.00022 1.76390 A14 1.59538 -0.00001 0.00000 -0.00030 -0.00030 1.59509 A15 2.00153 0.00000 0.00000 0.00013 0.00013 2.00165 A16 1.80459 -0.00001 0.00000 -0.00021 -0.00021 1.80438 A17 1.59505 0.00000 0.00000 -0.00004 -0.00004 1.59501 A18 1.76452 -0.00001 0.00000 -0.00049 -0.00049 1.76404 A19 2.07429 0.00001 0.00000 0.00019 0.00019 2.07448 A20 2.08806 0.00000 0.00000 0.00004 0.00004 2.08811 A21 2.00149 0.00000 0.00000 0.00016 0.00016 2.00164 A22 2.12357 0.00003 0.00000 0.00021 0.00021 2.12378 A23 2.04994 -0.00001 0.00000 -0.00006 -0.00006 2.04988 A24 2.04994 -0.00002 0.00000 -0.00007 -0.00007 2.04987 A25 1.80450 -0.00001 0.00000 -0.00003 -0.00003 1.80447 A26 1.59551 0.00000 0.00000 -0.00018 -0.00018 1.59534 A27 1.76364 0.00002 0.00000 0.00033 0.00033 1.76397 A28 2.07426 0.00000 0.00000 0.00006 0.00006 2.07432 A29 2.08819 0.00000 0.00000 -0.00009 -0.00009 2.08811 A30 2.00166 0.00000 0.00000 -0.00004 -0.00004 2.00162 D1 1.12951 0.00000 0.00000 0.00066 0.00066 1.13016 D2 -1.63829 0.00000 0.00000 0.00042 0.00042 -1.63786 D3 3.07134 0.00001 0.00000 0.00070 0.00070 3.07204 D4 0.30355 0.00001 0.00000 0.00046 0.00046 0.30401 D5 -0.60185 0.00000 0.00000 0.00071 0.00071 -0.60115 D6 2.91354 0.00000 0.00000 0.00047 0.00047 2.91401 D7 0.00108 0.00000 0.00000 -0.00109 -0.00109 -0.00002 D8 -2.09561 0.00000 0.00000 -0.00110 -0.00110 -2.09671 D9 2.17173 0.00000 0.00000 -0.00106 -0.00106 2.17067 D10 -2.16951 -0.00001 0.00000 -0.00121 -0.00121 -2.17072 D11 2.01699 -0.00001 0.00000 -0.00122 -0.00122 2.01577 D12 0.00114 0.00000 0.00000 -0.00118 -0.00118 -0.00003 D13 2.09790 -0.00001 0.00000 -0.00122 -0.00122 2.09667 D14 0.00121 0.00000 0.00000 -0.00123 -0.00123 -0.00002 D15 -2.01463 0.00000 0.00000 -0.00119 -0.00119 -2.01582 D16 -1.13049 0.00000 0.00000 0.00039 0.00039 -1.13009 D17 -3.07250 0.00001 0.00000 0.00081 0.00081 -3.07169 D18 0.60089 -0.00001 0.00000 0.00011 0.00011 0.60101 D19 1.63729 0.00001 0.00000 0.00063 0.00063 1.63792 D20 -0.30472 0.00001 0.00000 0.00105 0.00105 -0.30367 D21 -2.91452 0.00000 0.00000 0.00035 0.00035 -2.91416 D22 0.00106 0.00000 0.00000 -0.00109 -0.00109 -0.00003 D23 2.09766 0.00000 0.00000 -0.00094 -0.00094 2.09671 D24 -2.16986 0.00001 0.00000 -0.00085 -0.00085 -2.17071 D25 2.17205 -0.00001 0.00000 -0.00141 -0.00141 2.17063 D26 -2.01454 -0.00001 0.00000 -0.00126 -0.00126 -2.01581 D27 0.00113 0.00000 0.00000 -0.00117 -0.00117 -0.00005 D28 -2.09540 -0.00001 0.00000 -0.00138 -0.00138 -2.09678 D29 0.00119 0.00000 0.00000 -0.00123 -0.00123 -0.00004 D30 2.01686 0.00000 0.00000 -0.00114 -0.00114 2.01573 D31 1.12950 0.00000 0.00000 0.00063 0.00063 1.13013 D32 -1.63827 0.00000 0.00000 0.00039 0.00039 -1.63788 D33 -0.60162 0.00000 0.00000 0.00074 0.00074 -0.60088 D34 2.91379 0.00000 0.00000 0.00051 0.00051 2.91430 D35 3.07198 -0.00002 0.00000 -0.00010 -0.00010 3.07188 D36 0.30420 -0.00002 0.00000 -0.00034 -0.00034 0.30386 D37 -1.13052 0.00000 0.00000 0.00037 0.00037 -1.13015 D38 0.60109 0.00000 0.00000 0.00016 0.00016 0.60125 D39 -3.07189 -0.00001 0.00000 0.00002 0.00002 -3.07188 D40 1.63725 0.00001 0.00000 0.00061 0.00061 1.63786 D41 -2.91432 0.00000 0.00000 0.00040 0.00040 -2.91392 D42 -0.30412 -0.00001 0.00000 0.00026 0.00026 -0.30386 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-1.164611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.908192 3.773592 1.574652 2 6 0 -6.517955 2.586798 1.216508 3 6 0 -6.585153 1.514617 2.084999 4 6 0 -4.534951 0.959336 2.346033 5 6 0 -3.855095 1.865562 1.555512 6 6 0 -3.858251 3.218368 1.835606 7 1 0 -5.817731 4.563261 0.852446 8 1 0 -6.624714 2.381333 0.165330 9 1 0 -3.622426 1.568106 0.547556 10 1 0 -3.875583 3.535167 2.861935 11 1 0 -3.372622 3.901000 1.163660 12 1 0 -5.975943 4.104026 2.594570 13 1 0 -7.009191 0.586230 1.750902 14 1 0 -6.694645 1.705216 3.136520 15 1 0 -4.594526 1.136454 3.403902 16 1 0 -4.563966 -0.076031 2.062284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412820 1.381435 0.000000 4 C 3.225035 2.802991 2.140047 0.000000 5 C 2.802883 2.779555 2.802988 1.381440 0.000000 6 C 2.139773 2.802888 3.225051 2.412816 1.381501 7 H 1.073938 2.128206 3.376737 4.106653 3.409373 8 H 2.106651 1.076378 2.106631 3.338360 3.141563 9 H 3.338236 3.141547 3.338315 2.106614 1.076378 10 H 2.417735 3.254068 3.468144 2.708473 2.120081 11 H 2.571821 3.409258 4.106586 3.376745 2.128223 12 H 1.074248 2.120098 2.708476 3.468041 3.253976 13 H 3.376765 2.128183 1.073933 2.572013 3.409281 14 H 2.708527 2.120106 1.074250 2.417743 3.253973 15 H 3.467906 3.253885 2.417667 1.074247 2.120119 16 H 4.106620 3.409408 2.572134 1.073937 2.128169 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338228 2.425729 0.000000 9 H 2.106668 3.726027 3.133874 0.000000 10 H 1.074250 2.977745 4.020041 3.047912 0.000000 11 H 1.073934 2.552255 3.725876 2.425774 1.808575 12 H 2.417651 1.808569 3.047915 4.019975 2.192395 13 H 4.106549 4.247773 2.425749 3.725896 4.444112 14 H 3.468016 3.762232 3.047949 4.019958 3.372125 15 H 2.708508 4.444004 4.019918 3.047953 2.562115 16 H 3.376756 4.955670 3.726091 2.425714 3.762189 11 12 13 14 15 11 H 0.000000 12 H 2.977583 0.000000 13 H 4.955522 3.762216 0.000000 14 H 4.444039 2.562135 1.808593 0.000000 15 H 3.762240 3.371916 2.977544 2.192141 0.000000 16 H 4.247776 4.444084 2.552386 2.977686 1.808588 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 -1.069918 1.206382 0.178364 2 6 0 -1.389780 -0.000054 -0.413885 3 6 0 -1.069988 -1.206437 0.178344 4 6 0 1.070059 -1.206365 0.178367 5 6 0 1.389775 0.000028 -0.413893 6 6 0 1.069854 1.206451 0.178339 7 1 0 -1.276269 2.123849 -0.340304 8 1 0 -1.566951 -0.000017 -1.475582 9 1 0 1.566923 0.000019 -1.475593 10 1 0 1.096222 1.281095 1.249669 11 1 0 1.275986 2.123935 -0.340378 12 1 0 -1.096173 1.281003 1.249696 13 1 0 -1.276049 -2.123924 -0.340394 14 1 0 -1.096087 -1.281132 1.249676 15 1 0 1.096054 -1.281020 1.249702 16 1 0 1.276337 -2.123841 -0.340311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347858 3.7589140 2.3802140 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 228.8317648713 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 0.000234 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) = -231.602802493 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000024812 -0.000017348 0.000008081 2 6 0.000003126 -0.000018851 0.000018685 3 6 -0.000030274 0.000030208 -0.000028551 4 6 0.000056048 0.000013159 -0.000015668 5 6 -0.000018481 -0.000019686 0.000017753 6 6 -0.000037877 0.000004380 -0.000005010 7 1 -0.000000135 -0.000002561 -0.000000752 8 1 -0.000003956 -0.000001770 0.000006749 9 1 0.000002622 -0.000000175 0.000006886 10 1 -0.000002467 0.000002150 0.000000566 11 1 0.000009628 -0.000005803 0.000000213 12 1 -0.000004144 0.000001260 0.000002430 13 1 -0.000007128 0.000003770 -0.000002517 14 1 0.000004277 0.000004038 -0.000004327 15 1 0.000006717 0.000005027 -0.000002675 16 1 -0.000002767 0.000002202 -0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056048 RMS 0.000015090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044792 RMS 0.000008737 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 --- -0.19831 0.00284 0.01403 0.01562 0.01753 Eigenvalues --- 0.01993 0.03180 0.04080 0.05271 0.06078 Eigenvalues --- 0.06271 0.06427 0.06531 0.06651 0.07275 Eigenvalues --- 0.07486 0.07853 0.08248 0.08282 0.08684 Eigenvalues --- 0.09754 0.09769 0.10163 0.14973 0.14989 Eigenvalues --- 0.15907 0.19255 0.21942 0.34499 0.34514 Eigenvalues --- 0.34514 0.34522 0.34526 0.34526 0.34581 Eigenvalues --- 0.34620 0.34646 0.35595 0.38600 0.40395 Eigenvalues --- 0.40806 0.464301000.000001000.000001000.00000 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 R5 R13 1 0.60548 -0.57368 -0.17819 -0.17786 0.17630 R1 A25 A1 D38 D5 1 0.17599 0.11779 0.11709 0.09857 -0.09498 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.17599 0.00005 -0.19831 2 R2 -0.58229 -0.57368 0.00000 0.00284 3 R3 0.00410 -0.00348 0.00000 0.01403 4 R4 0.00302 -0.00086 0.00001 0.01562 5 R5 -0.05303 -0.17786 0.00000 0.01753 6 R6 0.00000 0.02102 0.00000 0.01993 7 R7 0.58236 0.60548 0.00000 0.03180 8 R8 -0.00410 -0.00672 0.00000 0.04080 9 R9 -0.00302 -0.00200 -0.00001 0.05271 10 R10 -0.05300 -0.17819 0.00000 0.06078 11 R11 -0.00302 -0.00189 0.00001 0.06271 12 R12 -0.00410 -0.00680 0.00000 0.06427 13 R13 0.05304 0.17630 -0.00002 0.06531 14 R14 0.00000 0.02101 0.00000 0.06651 15 R15 0.00302 -0.00097 0.00000 0.07275 16 R16 0.00411 -0.00340 0.00000 0.07486 17 A1 0.10973 0.11709 0.00000 0.07853 18 A2 -0.04491 -0.04669 0.00001 0.08248 19 A3 -0.01409 -0.01598 0.00000 0.08282 20 A4 0.04375 -0.01935 0.00000 0.08684 21 A5 0.00010 0.05258 -0.00001 0.09754 22 A6 -0.02118 -0.01454 0.00001 0.09769 23 A7 0.00004 -0.02885 0.00000 0.10163 24 A8 -0.00664 0.00974 0.00001 0.14973 25 A9 0.00667 0.01097 0.00000 0.14989 26 A10 -0.10989 -0.08211 0.00000 0.15907 27 A11 0.04483 0.05587 0.00000 0.19255 28 A12 0.01404 -0.01638 0.00000 0.21942 29 A13 -0.04361 0.05330 0.00000 0.34499 30 A14 0.00007 -0.05388 0.00000 0.34514 31 A15 0.02118 0.00086 0.00000 0.34514 32 A16 -0.10977 -0.08273 0.00000 0.34522 33 A17 -0.00005 -0.05248 0.00000 0.34526 34 A18 -0.04374 0.05161 0.00000 0.34526 35 A19 0.01406 -0.01741 0.00000 0.34581 36 A20 0.04489 0.05717 0.00000 0.34620 37 A21 0.02116 0.00105 0.00000 0.34646 38 A22 -0.00003 -0.02893 -0.00001 0.35595 39 A23 0.00664 0.01121 0.00000 0.38600 40 A24 -0.00667 0.00957 -0.00002 0.40395 41 A25 0.10985 0.11779 0.00000 0.40806 42 A26 -0.00002 0.05105 -0.00005 0.46430 43 A27 0.04362 -0.01770 0.000001000.00000 44 A28 -0.01407 -0.01492 0.000001000.00000 45 A29 -0.04485 -0.04798 0.000001000.00000 46 A30 -0.02120 -0.01470 0.000001000.00000 47 D1 0.05554 0.03210 0.000001000.00000 48 D2 0.05398 0.05386 0.000001000.00000 49 D3 0.16578 0.06808 0.000001000.00000 50 D4 0.16421 0.08984 0.000001000.00000 51 D5 -0.00539 -0.09498 0.000001000.00000 52 D6 -0.00696 -0.07321 0.000001000.00000 53 D7 -0.00001 -0.00499 0.000001000.00000 54 D8 -0.00364 -0.02384 0.000001000.00000 55 D9 0.01285 -0.01829 0.000001000.00000 56 D10 -0.01284 0.00784 0.000001000.00000 57 D11 -0.01647 -0.01101 0.000001000.00000 58 D12 0.00003 -0.00546 0.000001000.00000 59 D13 0.00360 0.01308 0.000001000.00000 60 D14 -0.00003 -0.00577 0.000001000.00000 61 D15 0.01647 -0.00022 0.000001000.00000 62 D16 0.05528 0.07344 0.000001000.00000 63 D17 0.16549 0.03816 0.000001000.00000 64 D18 -0.00557 -0.04500 0.000001000.00000 65 D19 0.05414 0.05142 0.000001000.00000 66 D20 0.16435 0.01615 0.000001000.00000 67 D21 -0.00672 -0.06702 0.000001000.00000 68 D22 0.00001 -0.00507 0.000001000.00000 69 D23 -0.00360 -0.05212 0.000001000.00000 70 D24 0.01285 -0.05683 0.000001000.00000 71 D25 -0.01287 0.04623 0.000001000.00000 72 D26 -0.01647 -0.00082 0.000001000.00000 73 D27 -0.00003 -0.00553 0.000001000.00000 74 D28 0.00364 0.04122 0.000001000.00000 75 D29 0.00003 -0.00583 0.000001000.00000 76 D30 0.01648 -0.01054 0.000001000.00000 77 D31 -0.05546 -0.06873 0.000001000.00000 78 D32 -0.05393 -0.04664 0.000001000.00000 79 D33 0.00546 0.04876 0.000001000.00000 80 D34 0.00699 0.07085 0.000001000.00000 81 D35 -0.16572 -0.03537 0.000001000.00000 82 D36 -0.16419 -0.01328 0.000001000.00000 83 D37 -0.05537 -0.02745 0.000001000.00000 84 D38 0.00550 0.09857 0.000001000.00000 85 D39 -0.16555 -0.06536 0.000001000.00000 86 D40 -0.05419 -0.04920 0.000001000.00000 87 D41 0.00668 0.07681 0.000001000.00000 88 D42 -0.16436 -0.08711 0.000001000.00000 RFO step: Lambda0=1.460064246D-08 Lambda=-1.95425194D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00001 0.00000 -0.00009 -0.00009 2.61058 R2 4.04358 -0.00002 0.00000 0.00029 0.00029 4.04387 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61053 -0.00004 0.00000 -0.00004 -0.00004 2.61049 R6 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 R7 4.04410 0.00004 0.00000 0.00005 0.00005 4.04415 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61054 -0.00004 0.00000 -0.00005 -0.00005 2.61049 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61066 -0.00001 0.00000 -0.00008 -0.00008 2.61057 R14 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80447 0.00001 0.00000 -0.00005 -0.00005 1.80442 A2 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A3 2.07435 0.00000 0.00000 0.00002 0.00002 2.07436 A4 1.76411 0.00000 0.00000 -0.00002 -0.00002 1.76409 A5 1.59525 0.00000 0.00000 -0.00008 -0.00008 1.59517 A6 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A7 2.12379 0.00000 0.00000 0.00003 0.00003 2.12382 A8 2.04984 0.00001 0.00000 0.00004 0.00004 2.04988 A9 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A10 1.80438 0.00000 0.00000 -0.00001 -0.00001 1.80437 A11 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A12 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A13 1.76390 0.00001 0.00000 0.00004 0.00004 1.76394 A14 1.59509 0.00000 0.00000 -0.00001 -0.00001 1.59507 A15 2.00165 0.00000 0.00000 0.00003 0.00003 2.00169 A16 1.80438 0.00000 0.00000 -0.00001 -0.00001 1.80437 A17 1.59501 0.00000 0.00000 0.00003 0.00003 1.59504 A18 1.76404 0.00000 0.00000 -0.00004 -0.00004 1.76400 A19 2.07448 -0.00001 0.00000 -0.00002 -0.00002 2.07446 A20 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08809 A21 2.00164 0.00000 0.00000 0.00004 0.00004 2.00168 A22 2.12378 0.00000 0.00000 0.00004 0.00004 2.12382 A23 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A24 2.04987 0.00000 0.00000 0.00001 0.00001 2.04988 A25 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A26 1.59534 0.00000 0.00000 -0.00012 -0.00012 1.59521 A27 1.76397 0.00001 0.00000 0.00006 0.00006 1.76403 A28 2.07432 0.00000 0.00000 0.00003 0.00003 2.07436 A29 2.08811 -0.00001 0.00000 -0.00001 -0.00001 2.08810 A30 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 D1 1.13016 0.00000 0.00000 0.00000 0.00000 1.13017 D2 -1.63786 0.00000 0.00000 -0.00016 -0.00016 -1.63803 D3 3.07204 0.00000 0.00000 -0.00005 -0.00005 3.07199 D4 0.30401 0.00000 0.00000 -0.00022 -0.00022 0.30380 D5 -0.60115 0.00000 0.00000 0.00012 0.00012 -0.60103 D6 2.91401 0.00000 0.00000 -0.00005 -0.00005 2.91397 D7 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D8 -2.09671 0.00000 0.00000 0.00007 0.00007 -2.09664 D9 2.17067 0.00000 0.00000 0.00006 0.00006 2.17073 D10 -2.17072 0.00000 0.00000 0.00007 0.00007 -2.17065 D11 2.01577 0.00000 0.00000 0.00008 0.00008 2.01585 D12 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00003 D13 2.09667 0.00000 0.00000 0.00005 0.00005 2.09672 D14 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D15 -2.01582 0.00000 0.00000 0.00005 0.00005 -2.01578 D16 -1.13009 0.00000 0.00000 -0.00009 -0.00009 -1.13019 D17 -3.07169 0.00000 0.00000 -0.00012 -0.00012 -3.07181 D18 0.60101 0.00000 0.00000 -0.00011 -0.00011 0.60089 D19 1.63792 0.00001 0.00000 0.00008 0.00008 1.63800 D20 -0.30367 0.00000 0.00000 0.00006 0.00006 -0.30362 D21 -2.91416 0.00000 0.00000 0.00006 0.00006 -2.91410 D22 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D23 2.09671 0.00000 0.00000 0.00007 0.00007 2.09678 D24 -2.17071 0.00000 0.00000 0.00011 0.00011 -2.17060 D25 2.17063 0.00000 0.00000 0.00004 0.00004 2.17068 D26 -2.01581 0.00000 0.00000 0.00004 0.00004 -2.01577 D27 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D28 -2.09678 0.00000 0.00000 0.00008 0.00008 -2.09670 D29 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D30 2.01573 0.00000 0.00000 0.00011 0.00011 2.01584 D31 1.13013 0.00000 0.00000 0.00001 0.00001 1.13015 D32 -1.63788 0.00000 0.00000 -0.00016 -0.00016 -1.63804 D33 -0.60088 0.00000 0.00000 -0.00002 -0.00002 -0.60089 D34 2.91430 0.00000 0.00000 -0.00019 -0.00019 2.91410 D35 3.07188 0.00000 0.00000 -0.00005 -0.00005 3.07183 D36 0.30386 0.00000 0.00000 -0.00022 -0.00022 0.30364 D37 -1.13015 0.00000 0.00000 -0.00006 -0.00006 -1.13022 D38 0.60125 0.00000 0.00000 -0.00023 -0.00023 0.60102 D39 -3.07188 -0.00001 0.00000 -0.00009 -0.00009 -3.07197 D40 1.63786 0.00000 0.00000 0.00011 0.00011 1.63797 D41 -2.91392 0.00000 0.00000 -0.00005 -0.00005 -2.91397 D42 -0.30386 -0.00001 0.00000 0.00008 0.00008 -0.30378 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000240 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.471020D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3329 1.5034 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 3.3638 1.5487 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.086 1.0989 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0878 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5034 1.3329 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0915 1.0914 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5487 3.3638 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.099 1.086 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0974 1.0878 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5034 1.3329 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0973 1.0878 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0989 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3329 1.5034 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0914 1.0915 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0878 1.0974 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.086 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3886 60.9987 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6374 121.8594 112.8975 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8512 121.5583 113.0805 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.076 97.7817 111.3824 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.401 112.0436 112.9381 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6838 116.5822 106.6469 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.684 125.2882 125.2881 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4473 118.966 115.737 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4511 115.7369 118.967 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3835 100.0 60.976 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6416 112.8981 121.86 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8578 113.0811 121.5578 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0642 111.3819 97.8119 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3916 112.9383 112.078 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6863 106.6461 116.5822 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3831 100.0 60.9987 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3871 112.9381 112.0436 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.072 111.3824 97.7817 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8588 113.0805 121.5583 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6396 112.8975 121.8594 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6858 106.6469 116.5822 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6838 125.2881 125.2882 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4493 115.737 118.966 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4491 118.967 115.7369 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3885 60.976 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.406 112.078 112.9383 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.068 97.8119 111.3819 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8499 121.5578 113.0811 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6398 121.86 112.8981 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6844 116.5821 106.6461 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7536 98.571 118.6134 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8427 -80.2958 -60.3548 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0151 179.2347 -122.9389 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4187 0.3679 58.0929 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4431 -0.8172 -1.7394 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9605 -179.684 179.2924 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0011 -0.0037 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1327 -114.8906 -120.4566 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3703 122.2171 119.5602 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3734 -122.2369 -119.5597 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.495 122.8762 119.9837 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.002 -0.016 0.0006 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1305 114.9026 120.4558 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0011 0.0157 -0.0008 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4981 -122.8765 -119.984 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7496 -118.5685 -98.5949 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9947 122.9841 -179.2828 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4352 1.7848 0.8248 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.846 60.3309 80.3428 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3992 -58.1165 -0.3451 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9692 -179.3159 179.7625 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0017 0.0 -0.0037 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1329 120.4558 114.9026 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3725 -119.5597 -122.2369 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3682 119.5602 122.2171 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4973 -119.984 -122.8765 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0027 0.0006 -0.016 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1366 -120.4566 -114.8906 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.002 -0.0008 0.0157 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4926 119.9837 122.8762 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7519 118.6134 98.571 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8436 -60.3548 -80.2958 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4277 -1.7394 -0.8172 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9768 179.2924 -179.684 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0055 -122.9389 179.2347 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.41 58.0929 0.3679 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.753 -98.5949 -118.5685 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4491 0.8248 1.7848 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0055 -179.2828 122.9841 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8425 80.3428 60.3309 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9554 179.7625 -179.3159 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.41 -0.3451 -58.1165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.908192 3.773592 1.574652 2 6 0 -6.517955 2.586798 1.216508 3 6 0 -6.585153 1.514617 2.084999 4 6 0 -4.534951 0.959336 2.346033 5 6 0 -3.855095 1.865562 1.555512 6 6 0 -3.858251 3.218368 1.835606 7 1 0 -5.817731 4.563261 0.852446 8 1 0 -6.624714 2.381333 0.165330 9 1 0 -3.622426 1.568106 0.547556 10 1 0 -3.875583 3.535167 2.861935 11 1 0 -3.372622 3.901000 1.163660 12 1 0 -5.975943 4.104026 2.594570 13 1 0 -7.009191 0.586230 1.750902 14 1 0 -6.694645 1.705216 3.136520 15 1 0 -4.594526 1.136454 3.403902 16 1 0 -4.563966 -0.076031 2.062284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412820 1.381435 0.000000 4 C 3.225035 2.802991 2.140047 0.000000 5 C 2.802883 2.779555 2.802988 1.381440 0.000000 6 C 2.139773 2.802888 3.225051 2.412816 1.381501 7 H 1.073938 2.128206 3.376737 4.106653 3.409373 8 H 2.106651 1.076378 2.106631 3.338360 3.141563 9 H 3.338236 3.141547 3.338315 2.106614 1.076378 10 H 2.417735 3.254068 3.468144 2.708473 2.120081 11 H 2.571821 3.409258 4.106586 3.376745 2.128223 12 H 1.074248 2.120098 2.708476 3.468041 3.253976 13 H 3.376765 2.128183 1.073933 2.572013 3.409281 14 H 2.708527 2.120106 1.074250 2.417743 3.253973 15 H 3.467906 3.253885 2.417667 1.074247 2.120119 16 H 4.106620 3.409408 2.572134 1.073937 2.128169 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338228 2.425729 0.000000 9 H 2.106668 3.726027 3.133874 0.000000 10 H 1.074250 2.977745 4.020041 3.047912 0.000000 11 H 1.073934 2.552255 3.725876 2.425774 1.808575 12 H 2.417651 1.808569 3.047915 4.019975 2.192395 13 H 4.106549 4.247773 2.425749 3.725896 4.444112 14 H 3.468016 3.762232 3.047949 4.019958 3.372125 15 H 2.708508 4.444004 4.019918 3.047953 2.562115 16 H 3.376756 4.955670 3.726091 2.425714 3.762189 11 12 13 14 15 11 H 0.000000 12 H 2.977583 0.000000 13 H 4.955522 3.762216 0.000000 14 H 4.444039 2.562135 1.808593 0.000000 15 H 3.762240 3.371916 2.977544 2.192141 0.000000 16 H 4.247776 4.444084 2.552386 2.977686 1.808588 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 -1.069918 1.206382 0.178364 2 6 0 -1.389780 -0.000054 -0.413885 3 6 0 -1.069988 -1.206437 0.178344 4 6 0 1.070059 -1.206365 0.178367 5 6 0 1.389775 0.000028 -0.413893 6 6 0 1.069854 1.206451 0.178339 7 1 0 -1.276269 2.123849 -0.340304 8 1 0 -1.566951 -0.000017 -1.475582 9 1 0 1.566923 0.000019 -1.475593 10 1 0 1.096222 1.281095 1.249669 11 1 0 1.275986 2.123935 -0.340378 12 1 0 -1.096173 1.281003 1.249696 13 1 0 -1.276049 -2.123924 -0.340394 14 1 0 -1.096087 -1.281132 1.249676 15 1 0 1.096054 -1.281020 1.249702 16 1 0 1.276337 -2.123841 -0.340311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347858 3.7589140 2.3802140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00486 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12985 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31742 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37357 1.40831 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47396 1.61231 1.78583 Alpha virt. eigenvalues -- 1.84858 1.86660 1.97390 2.11068 2.63471 Alpha virt. eigenvalues -- 2.69571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342153 0.439146 -0.105796 -0.020011 -0.033009 0.081288 2 C 0.439146 5.281966 0.439321 -0.032990 -0.086046 -0.033010 3 C -0.105796 0.439321 5.342132 0.081061 -0.032990 -0.020013 4 C -0.020011 -0.032990 0.081061 5.342130 0.439322 -0.105797 5 C -0.033009 -0.086046 -0.032990 0.439322 5.281966 0.439145 6 C 0.081288 -0.033010 -0.020013 -0.105797 0.439145 5.342157 7 H 0.392453 -0.044223 0.003247 0.000120 0.000417 -0.009503 8 H -0.043475 0.407756 -0.043471 0.000474 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000474 -0.043475 0.407756 -0.043471 10 H -0.016286 -0.000075 0.000332 0.000909 -0.054301 0.395179 11 H -0.009504 0.000417 0.000120 0.003247 -0.044220 0.392452 12 H 0.395176 -0.054297 0.000910 0.000333 -0.000075 -0.016290 13 H 0.003246 -0.044225 0.392456 -0.009490 0.000417 0.000120 14 H 0.000909 -0.054296 0.395189 -0.016280 -0.000076 0.000332 15 H 0.000333 -0.000076 -0.016283 0.395186 -0.054293 0.000910 16 H 0.000120 0.000417 -0.009488 0.392458 -0.044228 0.003246 7 8 9 10 11 12 1 C 0.392453 -0.043475 0.000475 -0.016286 -0.009504 0.395176 2 C -0.044223 0.407756 -0.000293 -0.000075 0.000417 -0.054297 3 C 0.003247 -0.043471 0.000474 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043475 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407756 -0.054301 -0.044220 -0.000075 6 C -0.009503 0.000475 -0.043471 0.395179 0.392452 -0.016290 7 H 0.468349 -0.002370 -0.000007 0.000227 -0.000081 -0.023486 8 H -0.002370 0.469762 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469762 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477437 -0.023486 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023486 0.468340 0.000227 12 H -0.023486 0.002374 -0.000006 -0.001575 0.000227 0.477439 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001744 -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 0.000909 0.000333 0.000120 2 C -0.044225 -0.054296 -0.000076 0.000417 3 C 0.392456 0.395189 -0.016283 -0.009488 4 C -0.009490 -0.016280 0.395186 0.392458 5 C 0.000417 -0.000076 -0.054293 -0.044228 6 C 0.000120 0.000332 0.000910 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468328 -0.023486 0.000226 -0.000081 14 H -0.023486 0.477421 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477424 -0.023487 16 H -0.000081 0.000226 -0.023487 0.468335 Mulliken charges: 1 1 C -0.427216 2 C -0.219494 3 C -0.427201 4 C -0.427198 5 C -0.219492 6 C -0.427219 7 H 0.214949 8 H 0.208748 9 H 0.208748 10 H 0.217629 11 H 0.214957 12 H 0.217629 13 H 0.214956 14 H 0.217627 15 H 0.217626 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 2 C -0.010746 3 C 0.005383 4 C 0.005378 5 C -0.010744 6 C 0.005367 Electronic spatial extent (au): = 587.7931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8245 YY= -35.7145 ZZ= -36.1432 XY= -0.0006 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9304 YY= 3.1796 ZZ= 2.7508 XY= -0.0006 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0021 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0018 XXZ= -2.2466 XZZ= 0.0000 YZZ= -0.0005 YYZ= -1.4204 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1683 YYYY= -307.7841 ZZZZ= -89.1406 XXXY= -0.0047 XXXZ= 0.0004 YYYX= -0.0029 YYYZ= -0.0010 ZZZX= 0.0001 ZZZY= -0.0010 XXYY= -116.4737 XXZZ= -75.9964 YYZZ= -68.2322 XXYZ= 0.0006 YYXZ= 0.0000 ZZXY= 0.0005 N-N= 2.288317648713D+02 E-N=-9.960088969050D+02 KE= 2.312133620304D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|JAS213|02-Feb-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-5.9081918658,3.7735917238,1.5746523638|C, -6.5179545039,2.5867975484,1.2165080203|C,-6.5851532374,1.5146167746,2 .0849989929|C,-4.5349514184,0.9593357917,2.3460327691|C,-3.8550946641, 1.8655621821,1.5555115351|C,-3.8582514405,3.2183675171,1.8356059033|H, -5.8177314585,4.5632607253,0.8524456456|H,-6.6247137586,2.381332654,0. 1653295176|H,-3.6224256852,1.5681062132,0.5475559395|H,-3.8755831245,3 .535167144,2.8619348236|H,-3.3726218662,3.9010000157,1.1636596765|H,-5 .9759427779,4.10402632,2.5945697824|H,-7.0091913507,0.586229547,1.7509 015213|H,-6.694644681,1.7052158519,3.1365198142|H,-4.5945255282,1.1364 537871,3.4039022466|H,-4.5639661589,-0.0760311159,2.0622843783||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=3.664e-009|RMSF=1.50 9e-005|Dipole=-0.0037024,0.0147338,0.0604443|Quadrupole=-3.8535918,1.8 90009,1.9635828,1.6879607,-0.7730897,0.1408011|PG=C01 [X(C6H10)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 18:15:51 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.9081918658,3.7735917238,1.5746523638 C,0,-6.5179545039,2.5867975484,1.2165080203 C,0,-6.5851532374,1.5146167746,2.0849989929 C,0,-4.5349514184,0.9593357917,2.3460327691 C,0,-3.8550946641,1.8655621821,1.5555115351 C,0,-3.8582514405,3.2183675171,1.8356059033 H,0,-5.8177314585,4.5632607253,0.8524456456 H,0,-6.6247137586,2.381332654,0.1653295176 H,0,-3.6224256852,1.5681062132,0.5475559395 H,0,-3.8755831245,3.535167144,2.8619348236 H,0,-3.3726218662,3.9010000157,1.1636596765 H,0,-5.9759427779,4.10402632,2.5945697824 H,0,-7.0091913507,0.586229547,1.7509015213 H,0,-6.694644681,1.7052158519,3.1365198142 H,0,-4.5945255282,1.1364537871,3.4039022466 H,0,-4.5639661589,-0.0760311159,2.0622843783 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) 2.1398 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) 2.14 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) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3886 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6374 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8512 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.076 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.401 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6838 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.684 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4473 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4511 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3835 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6416 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8578 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0642 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3916 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6863 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3831 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3871 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.072 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8588 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6396 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6858 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6838 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4493 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4491 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3885 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.406 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.068 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8499 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6398 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8427 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0151 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4187 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4431 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9605 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1327 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3703 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3734 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.495 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.002 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1305 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0011 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4981 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7496 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9947 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4352 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.846 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3992 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9692 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0017 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3725 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3682 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4973 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0027 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1366 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.002 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4926 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7519 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8436 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4277 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9768 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0055 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.41 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.753 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4491 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0055 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8425 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9554 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.41 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 -5.908192 3.773592 1.574652 2 6 0 -6.517955 2.586798 1.216508 3 6 0 -6.585153 1.514617 2.084999 4 6 0 -4.534951 0.959336 2.346033 5 6 0 -3.855095 1.865562 1.555512 6 6 0 -3.858251 3.218368 1.835606 7 1 0 -5.817731 4.563261 0.852446 8 1 0 -6.624714 2.381333 0.165330 9 1 0 -3.622426 1.568106 0.547556 10 1 0 -3.875583 3.535167 2.861935 11 1 0 -3.372622 3.901000 1.163660 12 1 0 -5.975943 4.104026 2.594570 13 1 0 -7.009191 0.586230 1.750902 14 1 0 -6.694645 1.705216 3.136520 15 1 0 -4.594526 1.136454 3.403902 16 1 0 -4.563966 -0.076031 2.062284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412820 1.381435 0.000000 4 C 3.225035 2.802991 2.140047 0.000000 5 C 2.802883 2.779555 2.802988 1.381440 0.000000 6 C 2.139773 2.802888 3.225051 2.412816 1.381501 7 H 1.073938 2.128206 3.376737 4.106653 3.409373 8 H 2.106651 1.076378 2.106631 3.338360 3.141563 9 H 3.338236 3.141547 3.338315 2.106614 1.076378 10 H 2.417735 3.254068 3.468144 2.708473 2.120081 11 H 2.571821 3.409258 4.106586 3.376745 2.128223 12 H 1.074248 2.120098 2.708476 3.468041 3.253976 13 H 3.376765 2.128183 1.073933 2.572013 3.409281 14 H 2.708527 2.120106 1.074250 2.417743 3.253973 15 H 3.467906 3.253885 2.417667 1.074247 2.120119 16 H 4.106620 3.409408 2.572134 1.073937 2.128169 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338228 2.425729 0.000000 9 H 2.106668 3.726027 3.133874 0.000000 10 H 1.074250 2.977745 4.020041 3.047912 0.000000 11 H 1.073934 2.552255 3.725876 2.425774 1.808575 12 H 2.417651 1.808569 3.047915 4.019975 2.192395 13 H 4.106549 4.247773 2.425749 3.725896 4.444112 14 H 3.468016 3.762232 3.047949 4.019958 3.372125 15 H 2.708508 4.444004 4.019918 3.047953 2.562115 16 H 3.376756 4.955670 3.726091 2.425714 3.762189 11 12 13 14 15 11 H 0.000000 12 H 2.977583 0.000000 13 H 4.955522 3.762216 0.000000 14 H 4.444039 2.562135 1.808593 0.000000 15 H 3.762240 3.371916 2.977544 2.192141 0.000000 16 H 4.247776 4.444084 2.552386 2.977686 1.808588 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 -1.069918 1.206382 0.178364 2 6 0 -1.389780 -0.000054 -0.413885 3 6 0 -1.069988 -1.206437 0.178344 4 6 0 1.070059 -1.206365 0.178367 5 6 0 1.389775 0.000028 -0.413893 6 6 0 1.069854 1.206451 0.178339 7 1 0 -1.276269 2.123849 -0.340304 8 1 0 -1.566951 -0.000017 -1.475582 9 1 0 1.566923 0.000019 -1.475593 10 1 0 1.096222 1.281095 1.249669 11 1 0 1.275986 2.123935 -0.340378 12 1 0 -1.096173 1.281003 1.249696 13 1 0 -1.276049 -2.123924 -0.340394 14 1 0 -1.096087 -1.281132 1.249676 15 1 0 1.096054 -1.281020 1.249702 16 1 0 1.276337 -2.123841 -0.340311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347858 3.7589140 2.3802140 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 228.8317648713 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\QST2 method.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) = -231.602802493 A.U. after 1 cycles NFock= 1 Conv=0.46D-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= 8.22D-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= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.00D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.17D-12 3.27D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-13 1.08D-07. 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. 27 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= 3.05D-16 Solved reduced A of dimension 297 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 -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00486 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12985 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31742 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37357 1.40831 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47396 1.61231 1.78583 Alpha virt. eigenvalues -- 1.84858 1.86660 1.97390 2.11068 2.63471 Alpha virt. eigenvalues -- 2.69571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342153 0.439146 -0.105796 -0.020011 -0.033009 0.081288 2 C 0.439146 5.281966 0.439321 -0.032990 -0.086046 -0.033010 3 C -0.105796 0.439321 5.342132 0.081061 -0.032990 -0.020013 4 C -0.020011 -0.032990 0.081061 5.342130 0.439322 -0.105797 5 C -0.033009 -0.086046 -0.032990 0.439322 5.281966 0.439145 6 C 0.081288 -0.033010 -0.020013 -0.105797 0.439145 5.342157 7 H 0.392453 -0.044223 0.003247 0.000120 0.000417 -0.009503 8 H -0.043475 0.407756 -0.043471 0.000474 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000474 -0.043475 0.407756 -0.043471 10 H -0.016286 -0.000075 0.000332 0.000909 -0.054301 0.395179 11 H -0.009504 0.000417 0.000120 0.003247 -0.044220 0.392452 12 H 0.395176 -0.054297 0.000910 0.000333 -0.000075 -0.016290 13 H 0.003246 -0.044225 0.392456 -0.009490 0.000417 0.000120 14 H 0.000909 -0.054296 0.395189 -0.016280 -0.000076 0.000332 15 H 0.000333 -0.000076 -0.016283 0.395186 -0.054293 0.000910 16 H 0.000120 0.000417 -0.009488 0.392458 -0.044228 0.003246 7 8 9 10 11 12 1 C 0.392453 -0.043475 0.000475 -0.016286 -0.009504 0.395176 2 C -0.044223 0.407756 -0.000293 -0.000075 0.000417 -0.054297 3 C 0.003247 -0.043471 0.000474 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043475 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407756 -0.054301 -0.044220 -0.000075 6 C -0.009503 0.000475 -0.043471 0.395179 0.392452 -0.016290 7 H 0.468349 -0.002370 -0.000007 0.000227 -0.000081 -0.023486 8 H -0.002370 0.469762 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469762 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477437 -0.023486 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023486 0.468340 0.000227 12 H -0.023486 0.002374 -0.000006 -0.001575 0.000227 0.477439 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001744 -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 0.000909 0.000333 0.000120 2 C -0.044225 -0.054296 -0.000076 0.000417 3 C 0.392456 0.395189 -0.016283 -0.009488 4 C -0.009490 -0.016280 0.395186 0.392458 5 C 0.000417 -0.000076 -0.054293 -0.044228 6 C 0.000120 0.000332 0.000910 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468328 -0.023486 0.000226 -0.000081 14 H -0.023486 0.477421 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477424 -0.023487 16 H -0.000081 0.000226 -0.023487 0.468335 Mulliken charges: 1 1 C -0.427216 2 C -0.219494 3 C -0.427200 4 C -0.427198 5 C -0.219492 6 C -0.427219 7 H 0.214949 8 H 0.208748 9 H 0.208748 10 H 0.217629 11 H 0.214957 12 H 0.217629 13 H 0.214956 14 H 0.217627 15 H 0.217626 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 2 C -0.010746 3 C 0.005383 4 C 0.005378 5 C -0.010744 6 C 0.005367 APT charges: 1 1 C 0.064461 2 C -0.168930 3 C 0.064338 4 C 0.064369 5 C -0.168930 6 C 0.064429 7 H 0.004897 8 H 0.022894 9 H 0.022894 10 H 0.003665 11 H 0.004912 12 H 0.003665 13 H 0.004964 14 H 0.003710 15 H 0.003710 16 H 0.004952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073023 2 C -0.146036 3 C 0.073012 4 C 0.073030 5 C -0.146035 6 C 0.073005 Electronic spatial extent (au): = 587.7931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8245 YY= -35.7145 ZZ= -36.1432 XY= -0.0006 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9304 YY= 3.1796 ZZ= 2.7508 XY= -0.0006 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0021 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0018 XXZ= -2.2466 XZZ= 0.0000 YZZ= -0.0005 YYZ= -1.4204 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1683 YYYY= -307.7841 ZZZZ= -89.1406 XXXY= -0.0047 XXXZ= 0.0004 YYYX= -0.0029 YYYZ= -0.0010 ZZZX= 0.0001 ZZZY= -0.0010 XXYY= -116.4737 XXZZ= -75.9964 YYZZ= -68.2322 XXYZ= 0.0006 YYXZ= 0.0000 ZZXY= 0.0005 N-N= 2.288317648713D+02 E-N=-9.960088970090D+02 KE= 2.312133620630D+02 Exact polarizability: 63.744 -0.001 74.237 0.000 -0.004 50.336 Approx polarizability: 59.558 -0.001 74.157 0.000 -0.006 47.597 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 --- -840.0212 -1.2155 0.0006 0.0009 0.0012 2.9598 Low frequencies --- 4.4766 155.3226 382.0359 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2480870 1.1570732 0.3270579 Diagonal vibrational hyperpolarizability: 0.0000780 0.0402103 -0.5182392 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0212 155.3226 382.0359 Red. masses -- 8.4533 2.2249 5.3924 Frc consts -- 3.5145 0.0316 0.4637 IR Inten -- 1.6214 0.0000 0.0610 Raman Activ -- 27.0110 0.1939 42.0546 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3147 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 -- 395.2471 441.8988 459.2877 Red. masses -- 4.5465 2.1412 2.1543 Frc consts -- 0.4185 0.2464 0.2677 IR Inten -- 0.0000 12.2303 0.0033 Raman Activ -- 21.0801 18.1724 1.7829 Depolar (P) -- 0.7500 0.7500 0.1183 Depolar (U) -- 0.8571 0.8571 0.2116 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 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.21 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.7710 494.2142 858.5033 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6240 IR Inten -- 2.7587 0.0413 0.1259 Raman Activ -- 0.6483 8.2038 5.1438 Depolar (P) -- 0.7500 0.1991 0.7301 Depolar (U) -- 0.8571 0.3321 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.08 -0.02 0.00 0.03 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.08 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4433 872.0967 886.0891 Red. masses -- 1.2604 1.4578 1.0881 Frc consts -- 0.5562 0.6533 0.5034 IR Inten -- 15.8719 71.8572 7.4235 Raman Activ -- 1.1319 6.2474 0.6282 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 -0.04 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 0.29 -0.06 0.04 -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 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2659 1085.2429 1105.8028 Red. masses -- 1.2296 1.0423 1.8288 Frc consts -- 0.6976 0.7232 1.3175 IR Inten -- 0.0000 0.0000 2.6505 Raman Activ -- 0.7783 3.8305 7.1628 Depolar (P) -- 0.7500 0.7500 0.0475 Depolar (U) -- 0.8571 0.8571 0.0908 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 -- 1119.3048 1131.0973 1160.7126 Red. masses -- 1.0766 1.9136 1.2594 Frc consts -- 0.7947 1.4425 0.9997 IR Inten -- 0.2043 26.4304 0.1536 Raman Activ -- 0.0001 0.1130 19.2890 Depolar (P) -- 0.6974 0.7500 0.3203 Depolar (U) -- 0.8217 0.8571 0.4852 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 -- 1162.5936 1188.2173 1198.2008 Red. masses -- 1.2210 1.2187 1.2364 Frc consts -- 0.9723 1.0137 1.0459 IR Inten -- 31.5458 0.0000 0.0003 Raman Activ -- 2.9782 5.4097 6.9392 Depolar (P) -- 0.7500 0.1495 0.7500 Depolar (U) -- 0.8571 0.2601 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 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 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 -- 1218.5075 1396.5261 1403.0748 Red. masses -- 1.2706 1.4489 2.0928 Frc consts -- 1.1116 1.6649 2.4274 IR Inten -- 20.3765 3.5421 2.1054 Raman Activ -- 3.2406 7.0415 2.6166 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 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.15 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 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 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 -0.20 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 -- 1417.6369 1423.5784 1583.0123 Red. masses -- 1.8756 1.3470 1.3352 Frc consts -- 2.2208 1.6083 1.9714 IR Inten -- 0.1057 0.0000 10.4114 Raman Activ -- 9.9334 8.8609 0.0171 Depolar (P) -- 0.0500 0.7500 0.7495 Depolar (U) -- 0.0953 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 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 0.10 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 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 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 0.03 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -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 -- 1599.7593 1671.4384 1687.0567 Red. masses -- 1.1983 1.2690 1.4899 Frc consts -- 1.8069 2.0888 2.4984 IR Inten -- 0.0000 0.5776 0.4881 Raman Activ -- 9.3322 3.5406 22.7731 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 0.03 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.06 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.06 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.01 0.09 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.11 -0.34 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.11 -0.41 0.07 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.11 -0.34 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.11 -0.41 0.07 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.04 0.18 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.07 -0.25 -0.04 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.07 -0.25 -0.04 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.04 0.18 31 32 33 A A A Frequencies -- 1687.1624 1747.5106 3301.9677 Red. masses -- 1.2515 2.8535 1.0710 Frc consts -- 2.0989 5.1341 6.8801 IR Inten -- 8.0312 0.0000 0.4083 Raman Activ -- 11.1945 22.1989 20.6627 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 -0.01 -0.04 -0.03 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 -0.02 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.07 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 0.07 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 -0.02 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.04 -0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.03 0.14 0.27 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.05 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.05 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.04 0.24 -0.05 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.03 0.14 0.27 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.04 0.24 -0.05 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.00 -0.17 0.38 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.08 -0.38 -0.07 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.08 -0.38 -0.07 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 0.00 -0.17 0.38 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8320 3307.2521 3308.9220 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8061 6.9703 6.9367 IR Inten -- 0.0001 27.4491 31.0770 Raman Activ -- 26.9740 77.6942 2.1338 Depolar (P) -- 0.7500 0.7004 0.7500 Depolar (U) -- 0.8571 0.8238 0.8571 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 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4690 3324.5956 3379.7583 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9314 7.5044 IR Inten -- 30.9322 1.1214 0.0000 Raman Activ -- 0.2700 361.8079 23.4978 Depolar (P) -- 0.7476 0.0785 0.7500 Depolar (U) -- 0.8556 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 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 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 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 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 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8557 3396.8003 3403.6223 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5792 12.5586 40.0982 Raman Activ -- 36.0568 92.0857 97.7840 Depolar (P) -- 0.7500 0.7500 0.6035 Depolar (U) -- 0.8571 0.8571 0.7527 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 -0.33 0.18 0.07 -0.31 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 0.33 -0.18 -0.07 -0.31 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 -- 397.97717 480.12304 758.22643 X 1.00000 -0.00003 0.00000 Y 0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53479 3.75891 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.4 (Joules/Mol) 95.30195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.47 549.66 568.67 635.79 660.81 (Kelvin) 661.51 711.06 1235.19 1245.18 1254.75 1274.88 1411.82 1561.42 1591.00 1610.43 1627.39 1670.00 1672.71 1709.58 1723.94 1753.16 2009.29 2018.71 2039.66 2048.21 2277.60 2301.69 2404.82 2427.30 2427.45 2514.27 4750.79 4752.03 4758.39 4760.79 4773.09 4783.35 4862.71 4868.61 4887.23 4897.05 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 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 0.257667D-56 -56.588942 -130.300854 Total V=0 0.185264D+14 13.267792 30.550219 Vib (Bot) 0.647008D-69 -69.189090 -159.313768 Vib (Bot) 1 0.130343D+01 0.115088 0.265001 Vib (Bot) 2 0.472594D+00 -0.325512 -0.749519 Vib (Bot) 3 0.452512D+00 -0.344369 -0.792940 Vib (Bot) 4 0.390609D+00 -0.408258 -0.940048 Vib (Bot) 5 0.370548D+00 -0.431155 -0.992772 Vib (Bot) 6 0.370011D+00 -0.431786 -0.994223 Vib (Bot) 7 0.334258D+00 -0.475918 -1.095841 Vib (V=0) 0.465204D+01 0.667643 1.537305 Vib (V=0) 1 0.189604D+01 0.277848 0.639769 Vib (V=0) 2 0.118800D+01 0.074817 0.172272 Vib (V=0) 3 0.117436D+01 0.069803 0.160727 Vib (V=0) 4 0.113449D+01 0.054800 0.126182 Vib (V=0) 5 0.112234D+01 0.050124 0.115415 Vib (V=0) 6 0.112202D+01 0.050000 0.115130 Vib (V=0) 7 0.110144D+01 0.041960 0.096617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134351 11.822281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024814 -0.000017348 0.000008083 2 6 0.000003126 -0.000018852 0.000018688 3 6 -0.000030276 0.000030210 -0.000028548 4 6 0.000056049 0.000013159 -0.000015666 5 6 -0.000018483 -0.000019687 0.000017755 6 6 -0.000037878 0.000004381 -0.000005008 7 1 -0.000000134 -0.000002561 -0.000000752 8 1 -0.000003956 -0.000001771 0.000006747 9 1 0.000002623 -0.000000175 0.000006885 10 1 -0.000002467 0.000002150 0.000000564 11 1 0.000009629 -0.000005803 0.000000212 12 1 -0.000004145 0.000001259 0.000002429 13 1 -0.000007129 0.000003770 -0.000002518 14 1 0.000004278 0.000004037 -0.000004329 15 1 0.000006717 0.000005028 -0.000002677 16 1 -0.000002767 0.000002202 -0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056049 RMS 0.000015090 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044793 RMS 0.000008737 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04997 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08520 0.08741 0.10155 0.13075 0.13196 Eigenvalues --- 0.14245 0.16303 0.22101 0.38557 0.38610 Eigenvalues --- 0.38962 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48013 Eigenvalues --- 0.48498 0.57769 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55527 -0.55511 -0.15003 -0.15002 0.14996 R10 D41 D6 D21 D34 1 0.14996 -0.11747 0.11745 0.11743 -0.11741 Angle between quadratic step and forces= 94.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008639 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00001 0.00000 -0.00012 -0.00012 2.61055 R2 4.04358 -0.00002 0.00000 0.00040 0.00040 4.04398 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61053 -0.00004 0.00000 0.00002 0.00002 2.61055 R6 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R7 4.04410 0.00004 0.00000 -0.00012 -0.00012 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61054 -0.00004 0.00000 0.00001 0.00001 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61066 -0.00001 0.00000 -0.00011 -0.00011 2.61055 R14 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80447 0.00001 0.00000 -0.00005 -0.00005 1.80442 A2 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A3 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A4 1.76411 0.00000 0.00000 -0.00005 -0.00005 1.76406 A5 1.59525 0.00000 0.00000 -0.00012 -0.00012 1.59512 A6 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04984 0.00001 0.00000 0.00005 0.00005 2.04989 A9 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A10 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A11 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A12 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A13 1.76390 0.00001 0.00000 0.00016 0.00016 1.76406 A14 1.59509 0.00000 0.00000 0.00004 0.00004 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A17 1.59501 0.00000 0.00000 0.00012 0.00012 1.59512 A18 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A19 2.07448 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A20 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A23 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A24 2.04987 0.00000 0.00000 0.00002 0.00002 2.04989 A25 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A26 1.59534 0.00000 0.00000 -0.00021 -0.00021 1.59512 A27 1.76397 0.00001 0.00000 0.00009 0.00009 1.76406 A28 2.07432 0.00000 0.00000 0.00006 0.00006 2.07439 A29 2.08811 -0.00001 0.00000 -0.00001 -0.00001 2.08810 A30 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 D1 1.13016 0.00000 0.00000 -0.00002 -0.00002 1.13015 D2 -1.63786 0.00000 0.00000 -0.00014 -0.00014 -1.63801 D3 3.07204 0.00000 0.00000 -0.00010 -0.00010 3.07194 D4 0.30401 0.00000 0.00000 -0.00023 -0.00023 0.30379 D5 -0.60115 0.00000 0.00000 0.00015 0.00015 -0.60100 D6 2.91401 0.00000 0.00000 0.00002 0.00002 2.91404 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.09671 0.00000 0.00000 0.00002 0.00002 -2.09669 D9 2.17067 0.00000 0.00000 0.00003 0.00003 2.17070 D10 -2.17072 0.00000 0.00000 0.00003 0.00003 -2.17070 D11 2.01577 0.00000 0.00000 0.00003 0.00003 2.01580 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -2.01582 0.00000 0.00000 0.00003 0.00003 -2.01580 D16 -1.13009 0.00000 0.00000 -0.00005 -0.00005 -1.13015 D17 -3.07169 0.00000 0.00000 -0.00026 -0.00026 -3.07194 D18 0.60101 0.00000 0.00000 -0.00001 -0.00001 0.60100 D19 1.63792 0.00001 0.00000 0.00008 0.00008 1.63801 D20 -0.30367 0.00000 0.00000 -0.00012 -0.00012 -0.30379 D21 -2.91416 0.00000 0.00000 0.00013 0.00013 -2.91404 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09669 D24 -2.17071 0.00000 0.00000 0.00001 0.00001 -2.17070 D25 2.17063 0.00000 0.00000 0.00006 0.00006 2.17070 D26 -2.01581 0.00000 0.00000 0.00001 0.00001 -2.01580 D27 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D28 -2.09678 0.00000 0.00000 0.00009 0.00009 -2.09669 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 2.01573 0.00000 0.00000 0.00007 0.00007 2.01580 D31 1.13013 0.00000 0.00000 0.00002 0.00002 1.13015 D32 -1.63788 0.00000 0.00000 -0.00013 -0.00013 -1.63801 D33 -0.60088 0.00000 0.00000 -0.00012 -0.00012 -0.60100 D34 2.91430 0.00000 0.00000 -0.00026 -0.00026 2.91404 D35 3.07188 0.00000 0.00000 0.00007 0.00007 3.07194 D36 0.30386 0.00000 0.00000 -0.00007 -0.00007 0.30379 D37 -1.13015 0.00000 0.00000 0.00001 0.00001 -1.13015 D38 0.60125 0.00000 0.00000 -0.00025 -0.00025 0.60100 D39 -3.07188 -0.00001 0.00000 -0.00007 -0.00007 -3.07194 D40 1.63786 0.00000 0.00000 0.00015 0.00015 1.63801 D41 -2.91392 0.00000 0.00000 -0.00011 -0.00011 -2.91404 D42 -0.30386 -0.00001 0.00000 0.00007 0.00007 -0.30379 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy= 2.840767D-09 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) 2.1398 -DE/DX = 0.0 ! ! 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) 2.14 -DE/DX = 0.0 ! ! 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 = 0.0 ! ! 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) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3886 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6374 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8512 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.076 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.401 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6838 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.684 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4473 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4511 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3835 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6416 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8578 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0642 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3916 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6863 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3831 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3871 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.072 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8588 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6396 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6858 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6838 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4493 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4491 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3885 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.406 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.068 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8499 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6398 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7536 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8427 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0151 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4187 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4431 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9605 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1327 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3703 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3734 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.495 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1305 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0011 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4981 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7496 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9947 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4352 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.846 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3992 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9692 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0017 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1329 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3725 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3682 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4973 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0027 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1366 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4926 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7519 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8436 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4277 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9768 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0055 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.41 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.753 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4491 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0055 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8425 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9554 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.41 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|JAS213|02-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-5.9081918658,3.7735917238,1.5746523638|C,-6. 5179545039,2.5867975484,1.2165080203|C,-6.5851532374,1.5146167746,2.08 49989929|C,-4.5349514184,0.9593357917,2.3460327691|C,-3.8550946641,1.8 655621821,1.5555115351|C,-3.8582514405,3.2183675171,1.8356059033|H,-5. 8177314585,4.5632607253,0.8524456456|H,-6.6247137586,2.381332654,0.165 3295176|H,-3.6224256852,1.5681062132,0.5475559395|H,-3.8755831245,3.53 5167144,2.8619348236|H,-3.3726218662,3.9010000157,1.1636596765|H,-5.97 59427779,4.10402632,2.5945697824|H,-7.0091913507,0.586229547,1.7509015 213|H,-6.694644681,1.7052158519,3.1365198142|H,-4.5945255282,1.1364537 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 18:15:58 2016.