Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13768. 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. 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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 22-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.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 -6.65553 2.49674 -0.28341 C -5.56937 1.82368 0.03197 C -4.2431 2.44749 0.39054 C -3.15528 2.10822 -0.66447 C -1.82895 2.73197 -0.30611 C -0.74297 2.05882 0.00973 H -7.57226 2.00319 -0.5445 H -5.58942 0.74693 0.0283 H -1.80877 3.8087 -0.30231 H -0.72425 0.98436 0.01688 H 0.17378 2.55231 0.27085 H -6.67436 3.57121 -0.29042 H -3.90925 2.07991 1.35588 H -4.34853 3.52448 0.46595 H -3.04986 1.03123 -0.73987 H -3.48918 2.47577 -1.62981 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81095 0.83013 -0.66898 C -1.48461 1.45387 -0.31062 C -0.39864 0.78073 0.00522 C -6.3112 1.21864 -0.28792 C -5.22503 0.54559 0.02746 C -3.89877 1.1694 0.38603 H -3.14485 1.19768 -1.63432 H -1.46444 2.53061 -0.30682 H -5.24509 -0.53116 0.02379 H -4.0042 2.24638 0.46144 H -3.56492 0.80182 1.35137 H -2.70552 -0.24686 -0.74438 H 0.51812 1.27421 0.26634 H -0.37992 -0.29373 0.01237 H -6.33003 2.29312 -0.29493 H -7.22792 0.7251 -0.54901 Iteration 1 RMS(Cart)= 0.13552671 RMS(Int)= 0.97878801 Iteration 2 RMS(Cart)= 0.12606845 RMS(Int)= 0.93141140 Iteration 3 RMS(Cart)= 0.10525691 RMS(Int)= 0.89368011 Iteration 4 RMS(Cart)= 0.08840678 RMS(Int)= 0.86538095 Iteration 5 RMS(Cart)= 0.07017695 RMS(Int)= 0.84410454 Iteration 6 RMS(Cart)= 0.06325396 RMS(Int)= 0.82767549 Iteration 7 RMS(Cart)= 0.05867631 RMS(Int)= 0.81460714 Iteration 8 RMS(Cart)= 0.05466491 RMS(Int)= 0.80438665 Iteration 9 RMS(Cart)= 0.05113633 RMS(Int)= 0.79644457 Iteration 10 RMS(Cart)= 0.04842351 RMS(Int)= 0.79079371 Iteration 11 RMS(Cart)= 0.04555619 RMS(Int)= 0.78637794 Iteration 12 RMS(Cart)= 0.04712305 RMS(Int)= 0.77383499 Iteration 13 RMS(Cart)= 0.04152132 RMS(Int)= 0.76720586 Iteration 14 RMS(Cart)= 0.03966252 RMS(Int)= 0.76411314 Iteration 15 RMS(Cart)= 0.03778336 RMS(Int)= 0.76312099 Iteration 16 RMS(Cart)= 0.02422641 RMS(Int)= 0.76260939 Iteration 17 RMS(Cart)= 0.02514525 RMS(Int)= 0.76272917 Iteration 18 RMS(Cart)= 0.00741855 RMS(Int)= 0.76301360 Iteration 19 RMS(Cart)= 0.00147697 RMS(Int)= 0.76314885 Iteration 20 RMS(Cart)= 0.00072662 RMS(Int)= 0.76323841 Iteration 21 RMS(Cart)= 0.00036950 RMS(Int)= 0.76330320 Iteration 22 RMS(Cart)= 0.00019007 RMS(Int)= 0.76335017 Iteration 23 RMS(Cart)= 0.00010470 RMS(Int)= 0.76338374 Iteration 24 RMS(Cart)= 0.00006560 RMS(Int)= 0.76340740 Iteration 25 RMS(Cart)= 0.00004623 RMS(Int)= 0.76342390 Iteration 26 RMS(Cart)= 0.00003439 RMS(Int)= 0.76343533 Iteration 27 RMS(Cart)= 0.00002582 RMS(Int)= 0.76344320 Iteration 28 RMS(Cart)= 0.00001923 RMS(Int)= 0.76344861 Iteration 29 RMS(Cart)= 0.00001416 RMS(Int)= 0.76345232 Iteration 30 RMS(Cart)= 0.00001031 RMS(Int)= 0.76345486 Iteration 31 RMS(Cart)= 0.00000744 RMS(Int)= 0.76345661 Iteration 32 RMS(Cart)= 0.00000532 RMS(Int)= 0.76345780 Iteration 33 RMS(Cart)= 0.00000379 RMS(Int)= 0.76345863 Iteration 34 RMS(Cart)= 0.00000268 RMS(Int)= 0.76345919 Iteration 35 RMS(Cart)= 0.00000189 RMS(Int)= 0.76345958 Iteration 36 RMS(Cart)= 0.00000133 RMS(Int)= 0.76345984 Iteration 37 RMS(Cart)= 0.00000093 RMS(Int)= 0.76346003 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.76346015 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.76346024 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.76346030 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.76346034 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.76346037 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.76346039 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.76346040 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.76346041 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.76346042 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6295 0.1821 0.1424 0.7818 2 11.2174 7.1184 -4.1414 -4.0990 0.9898 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0095 0.0095 5 2.8514 2.6351 -0.1821 -0.2162 1.1874 6 2.0351 2.0351 0.0000 0.0000 7 2.9346 7.0873 4.1414 4.1527 1.0027 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0096 -0.0096 10 2.8513 2.6343 -0.1821 -0.2170 1.1920 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6329 0.1821 0.1458 0.8006 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5124 0.9201 0.7155 0.4077 0.5698 18 2.1270 1.9127 -0.1038 -0.2143 2.0647 19 2.1262 2.2593 -0.1035 0.1331 -1.2862 20 2.5477 2.3102 -0.3284 -0.2375 0.7232 21 1.6625 1.7661 0.1235 0.1036 0.8390 22 2.0299 2.0567 -0.0750 0.0267 -0.3566 23 2.1784 2.1369 0.0000 -0.0415 24 2.0888 2.0769 -0.0364 -0.0119 0.3265 25 2.0159 2.0678 0.0364 0.0519 1.4261 26 1.9433 0.9974 -0.7153 -0.9459 1.3223 27 1.9195 1.9016 0.1038 -0.0179 -0.1721 28 1.9194 2.2624 0.1034 0.3430 3.3160 29 1.8910 2.4639 0.3284 0.5730 1.7447 30 1.9095 1.7358 -0.1235 -0.1737 1.4060 31 1.8799 1.9862 0.0750 0.1062 1.4163 32 1.9435 0.9882 -0.7155 -0.9553 1.3351 33 1.9094 1.7175 -0.1235 -0.1919 1.5542 34 1.8909 2.2496 0.3284 0.3586 1.0921 35 1.9193 2.2687 0.1035 0.3494 3.3768 36 1.9194 1.9973 0.1038 0.0779 0.7503 37 1.8799 1.9979 0.0750 0.1180 1.5729 38 2.1784 2.1310 0.0000 -0.0474 39 2.0160 2.0666 0.0364 0.0506 1.3906 40 2.0887 2.0614 -0.0364 -0.0273 0.7510 41 0.5127 1.0586 0.7153 0.5459 0.7631 42 1.6624 1.7028 0.1235 0.0404 0.3274 43 2.5478 2.2329 -0.3284 -0.3148 0.9587 44 2.1263 2.2798 -0.1034 0.1536 -1.4847 45 2.1270 1.9668 -0.1038 -0.1602 1.5437 46 2.0299 2.0082 -0.0750 -0.0217 0.2895 47 0.4685 1.1737 0.7662 0.7052 0.9203 48 -2.6548 -1.9066 0.7662 0.7482 0.9765 49 3.1264 -2.8597 -2.6562 -5.9861 2.2536 50 0.0032 0.3432 0.4854 0.3401 0.7006 51 -0.0189 -0.0813 -0.0498 -0.0624 1.2526 52 3.1410 3.1216 -0.0498 -0.0194 0.3888 53 3.1410 3.1148 0.0003 -0.0262 54 0.4109 0.7977 0.3027 0.3868 1.2778 55 -2.3580 -1.4745 0.6647 0.8835 1.3292 56 2.3575 1.6682 -0.6645 -0.6893 1.0373 57 -0.3725 -0.6488 -0.3620 -0.2762 0.7630 58 -3.1415 -2.9210 3.1415 0.2205 0.0702 59 -0.4117 -0.8722 -0.3024 -0.4605 1.5230 60 3.1415 3.0940 0.0001 -0.0475 61 0.3725 0.8217 0.3620 0.4492 1.2408 62 -2.0015 -1.2129 0.7665 0.7886 1.0288 63 2.1855 2.6381 -2.6558 0.4526 -0.1704 64 0.1180 0.0732 -0.0493 -0.0448 0.9095 65 1.1225 1.8676 0.7657 0.7452 0.9731 66 -0.9738 -0.5645 0.4851 0.4092 0.8437 67 -3.0413 -3.1295 -0.0500 -0.0882 1.7648 68 3.1416 -3.1045 -0.0003 -6.2461 69 -1.0164 -0.7852 0.3024 0.2312 0.7647 70 1.0286 1.5027 0.6645 0.4741 0.7135 71 -1.0286 -1.7205 -0.6647 -0.6918 1.0408 72 1.0966 0.5989 -0.3620 -0.4977 1.3748 73 3.1416 2.8867 -3.1415 -0.2548 0.0811 74 1.0164 0.8842 -0.3027 -0.1322 0.4366 75 3.1416 -3.0797 -0.0001 -6.2212 76 -1.0966 -0.7918 0.3620 0.3049 0.8420 77 2.0009 1.0706 -0.7662 -0.9303 1.2141 78 -1.1223 -1.8316 -0.7662 -0.7094 0.9258 79 -0.1186 -0.1701 0.0498 -0.0515 -1.0342 80 3.0414 -3.0723 0.0498 -6.1138 -122.7964 81 -2.1860 -3.0873 2.6562 -0.9013 -0.3393 82 0.9740 0.2936 -0.4854 -0.6804 1.4017 83 -0.4686 -1.0977 -0.7665 -0.6291 0.8208 84 0.0194 0.1857 0.0493 0.1663 3.3758 85 -3.1262 3.0568 2.6558 6.1830 2.3281 86 2.6539 1.8053 -0.7657 -0.8487 1.1083 87 -3.1413 3.0887 0.0500 6.2300 124.6340 88 -0.0037 -0.3234 -0.4851 -0.3198 0.6592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7669 5.936 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3944 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7504 1.5529 5.936 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.394 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3933 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 52.72 29.3588 111.3522 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5904 121.8684 109.9749 estimate D2E/DX2 ! ! A3 A(2,1,12) 129.4495 121.8247 109.9687 estimate D2E/DX2 ! ! A4 A(6,1,7) 132.3655 145.9732 108.3427 estimate D2E/DX2 ! ! A5 A(6,1,12) 101.1886 95.252 109.4032 estimate D2E/DX2 ! ! A6 A(7,1,12) 117.8391 116.3065 107.7122 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.4368 124.8139 124.8114 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.9963 119.6772 115.5069 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.4763 115.5013 119.6734 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.1477 111.3436 29.3727 estimate D2E/DX2 ! ! A11 A(2,3,13) 108.9547 109.9775 121.8678 estimate D2E/DX2 ! ! A12 A(2,3,14) 129.6253 109.9718 121.8255 estimate D2E/DX2 ! ! A13 A(4,3,13) 141.1722 108.3446 145.9761 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.4514 109.4039 95.2463 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.7984 107.7127 116.3063 estimate D2E/DX2 ! ! A16 A(3,4,5) 56.6183 111.3522 29.3588 estimate D2E/DX2 ! ! A17 A(3,4,15) 98.4062 109.4032 95.252 estimate D2E/DX2 ! ! A18 A(3,4,16) 128.8907 108.3427 145.9732 estimate D2E/DX2 ! ! A19 A(5,4,15) 129.9867 109.9687 121.8247 estimate D2E/DX2 ! ! A20 A(5,4,16) 114.4369 109.9749 121.8684 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.4713 107.7122 116.3065 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.0981 124.8114 124.8139 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.4064 115.5069 119.6772 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.1068 119.6734 115.5013 estimate D2E/DX2 ! ! A25 A(1,6,5) 60.6507 29.3727 111.3436 estimate D2E/DX2 ! ! A26 A(1,6,10) 97.5638 95.2463 109.4039 estimate D2E/DX2 ! ! A27 A(1,6,11) 127.938 145.9761 108.3446 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.6252 121.8255 109.9718 estimate D2E/DX2 ! ! A29 A(5,6,11) 112.6904 121.8678 109.9775 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.0624 116.3063 107.7127 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 67.2458 26.8412 114.6443 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -109.2376 -152.1074 -64.3023 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -163.8512 179.1293 -125.2487 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 19.6653 0.1806 55.8047 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.6597 -1.0854 -6.7927 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 178.8568 179.966 174.2608 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 178.463 179.9655 179.9985 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 45.7072 23.5456 58.2338 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -84.4836 -135.104 -58.936 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 95.5831 135.0746 58.932 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -37.1727 -21.3453 -62.8326 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -167.3636 -179.995 179.9976 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -49.9732 -23.5882 -58.2358 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 177.271 179.9919 179.9996 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 47.0802 21.3422 62.8298 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -69.4943 -114.6756 -26.8462 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 151.1531 125.2189 -179.1159 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.1914 6.7588 1.113 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 107.0066 64.3124 152.0596 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -32.346 -55.7931 -0.2102 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -179.3076 -174.2533 -179.9813 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -177.8761 179.9985 179.9655 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -44.989 -58.2358 -23.5882 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 86.0965 58.932 135.0746 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -98.5754 -58.936 -135.104 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 34.3117 62.8298 21.3422 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 165.3971 179.9976 -179.995 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 50.6616 58.2338 23.5456 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -176.4513 179.9996 179.9919 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -45.3658 -62.8326 -21.3453 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.3423 114.6443 26.8412 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -104.9452 -64.3023 -152.1074 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.744 -6.7927 -1.0854 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -176.0315 174.2608 179.966 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -176.8918 -125.2487 179.1293 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 16.8207 55.8047 0.1806 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -62.8932 -26.8462 -114.6756 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 10.6426 1.113 6.7588 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 175.1416 -179.1159 125.2189 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 103.4335 152.0596 64.3124 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 176.9693 -179.9813 -174.2533 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -18.5317 -0.2102 -55.7931 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 -5.580864 2.469190 -0.334966 2 6 0 -4.915248 1.815982 0.697738 3 6 0 -4.118504 2.493146 1.620308 4 6 0 -3.159630 2.083522 -1.982250 5 6 0 -2.352282 2.720797 -1.041345 6 6 0 -1.859590 2.058697 0.081211 7 1 0 -6.343232 1.821649 -0.740857 8 1 0 -4.970263 0.742104 0.757359 9 1 0 -2.288046 3.795549 -1.065359 10 1 0 -1.859863 1.009213 0.334882 11 1 0 -1.185406 2.669434 0.662370 12 1 0 -5.652939 3.525922 -0.544492 13 1 0 -4.127642 1.952820 2.554778 14 1 0 -3.942303 3.552578 1.731322 15 1 0 -3.403435 1.037493 -2.092526 16 1 0 -3.428054 2.696908 -2.828989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391476 0.000000 3 C 2.441756 1.394450 0.000000 4 C 2.953754 3.214982 3.750421 0.000000 5 C 3.314517 3.226747 3.202462 1.393999 0.000000 6 C 3.766907 3.126669 2.767717 2.438973 1.393289 7 H 1.079473 2.026999 3.312918 3.427091 4.102005 8 H 2.132800 1.076938 2.129865 3.547288 3.742244 9 H 3.624273 3.732210 3.501377 2.128705 1.076938 10 H 4.052910 3.180867 2.992630 2.865769 2.250777 11 H 4.511632 3.826402 3.090596 3.351845 2.065643 12 H 1.079712 2.238575 2.847363 3.219357 3.433573 13 H 3.275533 2.021793 1.079477 4.640986 4.083356 14 H 2.850993 2.242919 1.079706 4.069560 3.302682 15 H 3.143242 3.267598 4.051591 1.079712 2.245756 16 H 3.302514 3.927541 4.507159 1.079473 2.086511 6 7 8 9 10 6 C 0.000000 7 H 4.564540 0.000000 8 H 3.444834 2.301111 0.000000 9 H 2.124819 4.521738 4.454225 0.000000 10 H 1.079706 4.681651 3.150305 3.147648 0.000000 11 H 1.079477 5.412111 4.248384 2.338589 1.821668 12 H 4.115063 1.849219 3.148095 3.415627 4.636221 13 H 3.357648 3.973318 2.325202 4.459278 3.310763 14 H 3.048317 3.856455 3.147073 3.258378 3.571456 15 H 2.855074 3.329311 3.265585 3.147386 2.876756 16 H 3.366995 3.691156 4.365955 2.370025 3.913772 11 12 13 14 15 11 H 0.000000 12 H 4.706265 0.000000 13 H 3.570923 3.795610 0.000000 14 H 3.085949 2.847159 1.808771 0.000000 15 H 3.895168 3.694449 4.791632 4.608453 0.000000 16 H 4.149676 3.294891 5.479784 4.668304 1.815666 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 -1.465282 1.221137 0.244287 2 6 0 -1.515368 -0.004131 -0.413294 3 6 0 -1.354808 -1.218100 0.253783 4 6 0 1.450136 1.224002 -0.230041 5 6 0 1.607945 -0.010909 0.397115 6 6 0 1.364158 -1.213227 -0.263378 7 1 0 -1.886929 1.988352 -0.387263 8 1 0 -1.626931 -0.017616 -1.484353 9 1 0 1.707143 -0.032058 1.469266 10 1 0 1.189517 -1.418077 -1.308989 11 1 0 1.613291 -2.075645 0.336153 12 1 0 -1.375032 1.430118 1.299730 13 1 0 -1.903973 -1.983304 -0.273617 14 1 0 -1.239423 -1.413793 1.309318 15 1 0 1.278865 1.457030 -1.270302 16 1 0 1.722790 2.072362 0.379225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4036411 2.5590390 1.8368558 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 212.3857553334 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= 1.30D-02 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=4723435. 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) = -231.534927882 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0038 ********************************************************************** 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 -- -11.18196 -11.17812 -11.17250 -11.17040 -11.17018 Alpha occ. eigenvalues -- -11.16924 -1.06479 -1.04869 -0.91309 -0.89542 Alpha occ. eigenvalues -- -0.75222 -0.74684 -0.63965 -0.63174 -0.60940 Alpha occ. eigenvalues -- -0.60141 -0.51623 -0.51200 -0.50628 -0.49593 Alpha occ. eigenvalues -- -0.43988 -0.34606 -0.22416 Alpha virt. eigenvalues -- 0.05754 0.20177 0.25646 0.28320 0.28817 Alpha virt. eigenvalues -- 0.31415 0.32149 0.32815 0.34414 0.37465 Alpha virt. eigenvalues -- 0.38363 0.40039 0.42234 0.51695 0.52318 Alpha virt. eigenvalues -- 0.58097 0.58962 0.85568 0.87550 0.92699 Alpha virt. eigenvalues -- 0.92908 0.95670 1.00632 1.02713 1.03238 Alpha virt. eigenvalues -- 1.04967 1.07553 1.10485 1.13051 1.14077 Alpha virt. eigenvalues -- 1.18406 1.25690 1.28953 1.30220 1.33359 Alpha virt. eigenvalues -- 1.33684 1.34731 1.38955 1.39223 1.40769 Alpha virt. eigenvalues -- 1.41025 1.46645 1.55098 1.58494 1.63587 Alpha virt. eigenvalues -- 1.70096 1.79676 1.83279 2.01801 2.12958 Alpha virt. eigenvalues -- 2.16727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276277 0.453190 -0.103000 0.054746 -0.004713 -0.005654 2 C 0.453190 5.206001 0.409292 -0.004863 -0.014279 -0.008481 3 C -0.103000 0.409292 5.291479 -0.005837 -0.007682 0.089520 4 C 0.054746 -0.004863 -0.005837 5.247463 0.457510 -0.102414 5 C -0.004713 -0.014279 -0.007682 0.457510 5.199396 0.417324 6 C -0.005654 -0.008481 0.089520 -0.102414 0.417324 5.261781 7 H 0.386570 -0.067594 0.004274 0.000602 0.000033 -0.000019 8 H -0.039664 0.410999 -0.040625 0.000222 0.000081 -0.000089 9 H 0.000093 0.000059 0.000128 -0.037888 0.409917 -0.039740 10 H 0.000030 -0.000111 -0.000951 -0.000082 -0.031886 0.389501 11 H 0.000004 0.000045 -0.000579 0.003702 -0.060889 0.386780 12 H 0.392490 -0.033137 -0.000471 -0.000584 0.000052 0.000048 13 H 0.004249 -0.068560 0.383626 0.000011 0.000032 -0.000082 14 H -0.000556 -0.033654 0.391369 0.000109 0.000088 -0.002154 15 H -0.000088 0.000073 0.000011 0.389406 -0.032853 -0.000074 16 H 0.000105 0.000038 -0.000003 0.386339 -0.057007 0.003432 7 8 9 10 11 12 1 C 0.386570 -0.039664 0.000093 0.000030 0.000004 0.392490 2 C -0.067594 0.410999 0.000059 -0.000111 0.000045 -0.033137 3 C 0.004274 -0.040625 0.000128 -0.000951 -0.000579 -0.000471 4 C 0.000602 0.000222 -0.037888 -0.000082 0.003702 -0.000584 5 C 0.000033 0.000081 0.409917 -0.031886 -0.060889 0.000052 6 C -0.000019 -0.000089 -0.039740 0.389501 0.386780 0.000048 7 H 0.506654 -0.002975 0.000000 0.000000 0.000000 -0.023203 8 H -0.002975 0.446094 0.000003 0.000137 0.000000 0.001355 9 H 0.000000 0.000003 0.440523 0.001359 -0.002755 0.000052 10 H 0.000000 0.000137 0.001359 0.441129 -0.024386 0.000001 11 H 0.000000 0.000000 -0.002755 -0.024386 0.493103 0.000000 12 H -0.023203 0.001355 0.000052 0.000001 0.000000 0.446000 13 H -0.000166 -0.003461 0.000000 0.000039 -0.000004 0.000001 14 H 0.000017 0.001489 0.000092 0.000020 0.000072 0.000751 15 H 0.000043 0.000088 0.001366 0.000758 0.000006 0.000005 16 H -0.000004 0.000000 -0.002371 0.000006 -0.000089 0.000042 13 14 15 16 1 C 0.004249 -0.000556 -0.000088 0.000105 2 C -0.068560 -0.033654 0.000073 0.000038 3 C 0.383626 0.391369 0.000011 -0.000003 4 C 0.000011 0.000109 0.389406 0.386339 5 C 0.000032 0.000088 -0.032853 -0.057007 6 C -0.000082 -0.002154 -0.000074 0.003432 7 H -0.000166 0.000017 0.000043 -0.000004 8 H -0.003461 0.001489 0.000088 0.000000 9 H 0.000000 0.000092 0.001366 -0.002371 10 H 0.000039 0.000020 0.000758 0.000006 11 H -0.000004 0.000072 0.000006 -0.000089 12 H 0.000001 0.000751 0.000005 0.000042 13 H 0.518998 -0.028605 0.000000 0.000000 14 H -0.028605 0.457898 0.000001 0.000000 15 H 0.000000 0.000001 0.446552 -0.025504 16 H 0.000000 0.000000 -0.025504 0.492625 Mulliken charges: 1 1 C -0.414081 2 C -0.249017 3 C -0.410551 4 C -0.388444 5 C -0.275121 6 C -0.389680 7 H 0.195768 8 H 0.226348 9 H 0.229163 10 H 0.224437 11 H 0.204990 12 H 0.216598 13 H 0.193923 14 H 0.213064 15 H 0.220212 16 H 0.202392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001715 2 C -0.022669 3 C -0.003564 4 C 0.034160 5 C -0.045959 6 C 0.039748 Electronic spatial extent (au): = 717.6144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1284 Y= -0.0078 Z= -0.0498 Tot= 0.1379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1249 YY= -37.4142 ZZ= -34.8937 XY= 0.1136 XZ= 1.2469 YZ= -0.1201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9806 YY= 0.7301 ZZ= 3.2505 XY= 0.1136 XZ= 1.2469 YZ= -0.1201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8726 YYY= 0.7903 ZZZ= 0.0142 XYY= 0.4917 XXY= -0.4962 XXZ= -0.0451 XZZ= -0.1770 YZZ= 0.1222 YYZ= 0.3922 XYZ= -0.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.1454 YYYY= -331.9777 ZZZZ= -89.4936 XXXY= 2.0903 XXXZ= 12.3464 YYYX= 0.5627 YYYZ= -0.8967 ZZZX= 1.3588 ZZZY= 0.0859 XXYY= -137.9054 XXZZ= -103.8593 YYZZ= -65.8981 XXYZ= -0.1110 YYXZ= 1.1817 ZZXY= -0.4845 N-N= 2.123857553334D+02 E-N=-9.625231104577D+02 KE= 2.306541687022D+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 0.006601515 -0.044780409 0.005882283 2 6 -0.001720500 0.062839393 -0.023705473 3 6 0.011985405 -0.029149107 0.006756614 4 6 -0.001447475 0.035978115 0.002581853 5 6 -0.032158010 -0.053903487 -0.003487613 6 6 -0.005397570 0.032008603 0.027273372 7 1 0.002370126 0.010084116 -0.018978545 8 1 -0.007667859 0.004492733 0.005151035 9 1 0.008215116 -0.004528575 -0.005650051 10 1 -0.004090405 0.005941479 -0.015148124 11 1 -0.001898648 -0.008344610 0.007434822 12 1 0.006696475 -0.007423769 0.009819365 13 1 0.024668573 0.002290350 0.003185048 14 1 -0.009415290 -0.005435065 -0.013227294 15 1 0.010404400 0.005306012 0.011091274 16 1 -0.007145854 -0.005375779 0.001021434 ------------------------------------------------------------------- Cartesian Forces: Max 0.062839393 RMS 0.018954743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032214899 RMS 0.010296352 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 --- 0.00483 0.01025 0.01046 0.01827 0.01898 Eigenvalues --- 0.02072 0.02184 0.02210 0.02655 0.02845 Eigenvalues --- 0.02976 0.03240 0.03274 0.03927 0.06448 Eigenvalues --- 0.07022 0.09789 0.10243 0.10984 0.11038 Eigenvalues --- 0.11425 0.11972 0.13087 0.13446 0.15526 Eigenvalues --- 0.15965 0.17001 0.21491 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36367 0.36367 0.42298 0.44261 Eigenvalues --- 0.46593 0.468741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D12 D10 1 0.25813 0.24578 0.24262 0.24123 0.22712 D9 D11 D24 D30 D15 1 0.22640 0.22614 0.22379 0.21921 0.21895 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04154 0.04154 -0.00045 0.01898 2 R2 -0.64851 -0.64851 -0.01499 0.01025 3 R3 0.00171 0.00171 -0.01153 0.01046 4 R4 0.00142 0.00142 0.00778 0.01827 5 R5 -0.04081 -0.04081 -0.00008 0.00483 6 R6 0.00000 0.00000 -0.00488 0.02072 7 R7 0.64971 0.64971 -0.00365 0.02184 8 R8 -0.00171 -0.00171 -0.00423 0.02210 9 R9 -0.00142 -0.00142 -0.00054 0.02655 10 R10 -0.03988 -0.03988 0.00267 0.02845 11 R11 -0.00142 -0.00142 0.00586 0.02976 12 R12 -0.00171 -0.00171 0.00226 0.03240 13 R13 0.03634 0.03634 0.00109 0.03274 14 R14 0.00000 0.00000 -0.00282 0.03927 15 R15 0.00142 0.00142 -0.01193 0.06448 16 R16 0.00171 0.00171 0.01175 0.07022 17 A1 0.08361 0.08361 0.00169 0.09789 18 A2 -0.00730 -0.00730 -0.00201 0.10243 19 A3 -0.00431 -0.00431 -0.00059 0.10984 20 A4 -0.01623 -0.01623 -0.00164 0.11038 21 A5 -0.00126 -0.00126 0.00126 0.11425 22 A6 -0.00866 -0.00866 -0.00226 0.11972 23 A7 -0.00380 -0.00380 -0.01589 0.13087 24 A8 -0.00153 -0.00153 -0.00851 0.13446 25 A9 0.00528 0.00528 0.00095 0.15526 26 A10 -0.08115 -0.08115 0.00066 0.15965 27 A11 0.01908 0.01908 -0.00461 0.17001 28 A12 0.00636 0.00636 0.03072 0.21491 29 A13 0.01378 0.01378 -0.00042 0.36029 30 A14 -0.00137 -0.00137 -0.00645 0.36029 31 A15 0.00804 0.00804 0.00030 0.36030 32 A16 -0.08615 -0.08615 -0.00621 0.36030 33 A17 0.00392 0.00392 -0.00091 0.36057 34 A18 0.02575 0.02575 -0.00018 0.36058 35 A19 0.00434 0.00434 0.00090 0.36058 36 A20 -0.00371 -0.00371 -0.00094 0.36058 37 A21 0.01165 0.01165 -0.00018 0.36367 38 A22 0.00294 0.00294 -0.00272 0.36367 39 A23 -0.00369 -0.00369 0.00066 0.42298 40 A24 0.00069 0.00069 -0.00025 0.44261 41 A25 0.08608 0.08608 -0.00888 0.46593 42 A26 -0.00340 -0.00340 -0.00671 0.46874 43 A27 -0.02616 -0.02616 0.000001000.00000 44 A28 -0.00514 -0.00514 0.000001000.00000 45 A29 0.00365 0.00365 0.000001000.00000 46 A30 -0.01325 -0.01325 0.000001000.00000 47 D1 0.08049 0.08049 0.000001000.00000 48 D2 0.08119 0.08119 0.000001000.00000 49 D3 0.05184 0.05184 0.000001000.00000 50 D4 0.05255 0.05255 0.000001000.00000 51 D5 -0.01517 -0.01517 0.000001000.00000 52 D6 -0.01447 -0.01447 0.000001000.00000 53 D7 0.00620 0.00620 0.000001000.00000 54 D8 0.03934 0.03934 0.000001000.00000 55 D9 0.08506 0.08506 0.000001000.00000 56 D10 -0.08111 -0.08111 0.000001000.00000 57 D11 -0.04797 -0.04797 0.000001000.00000 58 D12 -0.00226 -0.00226 0.000001000.00000 59 D13 -0.03277 -0.03277 0.000001000.00000 60 D14 0.00038 0.00038 0.000001000.00000 61 D15 0.04609 0.04609 0.000001000.00000 62 D16 0.07951 0.07951 0.000001000.00000 63 D17 0.05584 0.05584 0.000001000.00000 64 D18 -0.01384 -0.01384 0.000001000.00000 65 D19 0.07858 0.07858 0.000001000.00000 66 D20 0.05491 0.05491 0.000001000.00000 67 D21 -0.01477 -0.01477 0.000001000.00000 68 D22 0.00079 0.00079 0.000001000.00000 69 D23 0.03864 0.03864 0.000001000.00000 70 D24 0.08477 0.08477 0.000001000.00000 71 D25 -0.08915 -0.08915 0.000001000.00000 72 D26 -0.05129 -0.05129 0.000001000.00000 73 D27 -0.00517 -0.00517 0.000001000.00000 74 D28 -0.03635 -0.03635 0.000001000.00000 75 D29 0.00151 0.00151 0.000001000.00000 76 D30 0.04763 0.04763 0.000001000.00000 77 D31 -0.07911 -0.07911 0.000001000.00000 78 D32 -0.07886 -0.07886 0.000001000.00000 79 D33 0.01458 0.01458 0.000001000.00000 80 D34 0.01483 0.01483 0.000001000.00000 81 D35 -0.05716 -0.05716 0.000001000.00000 82 D36 -0.05691 -0.05691 0.000001000.00000 83 D37 -0.07588 -0.07588 0.000001000.00000 84 D38 0.01443 0.01443 0.000001000.00000 85 D39 -0.05639 -0.05639 0.000001000.00000 86 D40 -0.07670 -0.07670 0.000001000.00000 87 D41 0.01361 0.01361 0.000001000.00000 88 D42 -0.05722 -0.05722 0.000001000.00000 RFO step: Lambda0=1.899092118D-02 Lambda=-2.39498970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.04219931 RMS(Int)= 0.00116553 Iteration 2 RMS(Cart)= 0.00149429 RMS(Int)= 0.00013343 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00013343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62951 -0.00909 0.00000 0.01317 0.01332 2.64282 R2 7.11842 -0.02695 0.00000 -0.21008 -0.21018 6.90824 R3 2.03991 -0.00059 0.00000 0.00054 0.00054 2.04045 R4 2.04036 -0.00962 0.00000 0.00036 0.00036 2.04072 R5 2.63513 0.01308 0.00000 -0.01297 -0.01282 2.62231 R6 2.03512 -0.00380 0.00000 -0.00004 -0.00004 2.03508 R7 7.08727 -0.02778 0.00000 0.20469 0.20457 7.29184 R8 2.03992 0.00140 0.00000 -0.00053 -0.00053 2.03938 R9 2.04035 -0.00823 0.00000 -0.00054 -0.00054 2.03981 R10 2.63428 -0.01180 0.00000 -0.01287 -0.01272 2.62156 R11 2.04036 -0.00862 0.00000 -0.00054 -0.00054 2.03982 R12 2.03991 -0.00208 0.00000 -0.00057 -0.00057 2.03934 R13 2.63293 0.01020 0.00000 0.01166 0.01180 2.64474 R14 2.03512 -0.00390 0.00000 -0.00004 -0.00004 2.03508 R15 2.04035 -0.00933 0.00000 0.00036 0.00036 2.04071 R16 2.03992 -0.00190 0.00000 0.00053 0.00053 2.04044 A1 0.92014 -0.01457 0.00000 0.02636 0.02671 0.94685 A2 1.91271 0.01950 0.00000 -0.00175 -0.00173 1.91099 A3 2.25932 -0.01427 0.00000 -0.00174 -0.00200 2.25732 A4 2.31021 0.00643 0.00000 -0.00514 -0.00542 2.30479 A5 1.76607 -0.00369 0.00000 -0.00057 -0.00050 1.76557 A6 2.05668 -0.00234 0.00000 -0.00281 -0.00283 2.05385 A7 2.13692 0.03221 0.00000 -0.00074 -0.00058 2.13635 A8 2.07688 -0.01647 0.00000 -0.00074 -0.00082 2.07606 A9 2.06780 -0.01578 0.00000 0.00145 0.00137 2.06918 A10 0.99742 -0.00623 0.00000 -0.02605 -0.02574 0.97168 A11 1.90162 0.01322 0.00000 0.00666 0.00662 1.90824 A12 2.26239 -0.01531 0.00000 0.00157 0.00131 2.26370 A13 2.46392 -0.00072 0.00000 0.00424 0.00404 2.46796 A14 1.73575 -0.00557 0.00000 -0.00061 -0.00055 1.73520 A15 1.98616 0.00466 0.00000 0.00266 0.00263 1.98879 A16 0.98818 -0.01665 0.00000 -0.02798 -0.02763 0.96054 A17 1.71751 -0.00220 0.00000 0.00116 0.00120 1.71871 A18 2.24957 0.00698 0.00000 0.00834 0.00801 2.25758 A19 2.26870 -0.01409 0.00000 0.00098 0.00072 2.26942 A20 1.99730 0.01463 0.00000 -0.00081 -0.00074 1.99656 A21 1.99790 0.00093 0.00000 0.00381 0.00376 2.00167 A22 2.13101 0.02911 0.00000 0.00126 0.00144 2.13245 A23 2.06658 -0.01413 0.00000 -0.00135 -0.00142 2.06516 A24 2.06135 -0.01428 0.00000 0.00005 -0.00003 2.06133 A25 1.05855 -0.00883 0.00000 0.02729 0.02761 1.08617 A26 1.70281 -0.00277 0.00000 -0.00116 -0.00112 1.70169 A27 2.23294 0.00500 0.00000 -0.00827 -0.00859 2.22435 A28 2.27984 -0.01348 0.00000 -0.00210 -0.00235 2.27749 A29 1.96682 0.01302 0.00000 0.00160 0.00166 1.96848 A30 2.00822 0.00092 0.00000 -0.00419 -0.00424 2.00397 D1 1.17366 -0.00622 0.00000 0.02512 0.02518 1.19884 D2 -1.90656 -0.00504 0.00000 0.02566 0.02564 -1.88091 D3 -2.85974 -0.00927 0.00000 0.01568 0.01586 -2.84388 D4 0.34322 -0.00809 0.00000 0.01623 0.01633 0.35955 D5 -0.08133 0.00096 0.00000 -0.00515 -0.00515 -0.08648 D6 3.12164 0.00214 0.00000 -0.00461 -0.00468 3.11696 D7 3.11477 0.00033 0.00000 0.00190 0.00191 3.11667 D8 0.79774 0.01168 0.00000 0.01292 0.01279 0.81054 D9 -1.47452 0.00927 0.00000 0.02749 0.02743 -1.44709 D10 1.66824 -0.01073 0.00000 -0.02653 -0.02649 1.64175 D11 -0.64879 0.00063 0.00000 -0.01551 -0.01560 -0.66439 D12 -2.92105 -0.00179 0.00000 -0.00094 -0.00097 -2.92201 D13 -0.87220 -0.00945 0.00000 -0.01074 -0.01060 -0.88279 D14 3.09396 0.00191 0.00000 0.00027 0.00029 3.09425 D15 0.82170 -0.00051 0.00000 0.01484 0.01492 0.83663 D16 -1.21291 0.00153 0.00000 0.02576 0.02570 -1.18721 D17 2.63812 0.00882 0.00000 0.01870 0.01855 2.65667 D18 0.07315 0.00014 0.00000 -0.00404 -0.00405 0.06911 D19 1.86762 0.00032 0.00000 0.02515 0.02516 1.89278 D20 -0.56454 0.00761 0.00000 0.01809 0.01801 -0.54653 D21 -3.12951 -0.00107 0.00000 -0.00466 -0.00459 -3.13409 D22 -3.10452 -0.00504 0.00000 -0.00004 -0.00006 -3.10458 D23 -0.78521 -0.01437 0.00000 0.01179 0.01193 -0.77328 D24 1.50267 -0.00927 0.00000 0.02666 0.02671 1.52937 D25 -1.72047 0.01113 0.00000 -0.02778 -0.02781 -1.74828 D26 0.59885 0.00181 0.00000 -0.01594 -0.01583 0.58302 D27 2.88672 0.00690 0.00000 -0.00107 -0.00105 2.88567 D28 0.88421 0.00780 0.00000 -0.01150 -0.01165 0.87256 D29 -3.07966 -0.00153 0.00000 0.00034 0.00033 -3.07932 D30 -0.79178 0.00357 0.00000 0.01520 0.01511 -0.77667 D31 1.07062 -0.00588 0.00000 -0.02575 -0.02570 1.04493 D32 -1.83164 -0.00708 0.00000 -0.02559 -0.02562 -1.85726 D33 -0.17007 0.00237 0.00000 0.00445 0.00444 -0.16562 D34 -3.07233 0.00117 0.00000 0.00460 0.00452 -3.06781 D35 -3.08734 -0.00681 0.00000 -0.01884 -0.01866 -3.10601 D36 0.29358 -0.00801 0.00000 -0.01868 -0.01859 0.27499 D37 -1.09769 0.00183 0.00000 -0.02400 -0.02404 -1.12174 D38 0.18575 -0.00053 0.00000 0.00489 0.00487 0.19062 D39 3.05680 0.00254 0.00000 -0.01767 -0.01784 3.03896 D40 1.80526 0.00303 0.00000 -0.02434 -0.02430 1.78095 D41 3.08870 0.00066 0.00000 0.00455 0.00461 3.09331 D42 -0.32344 0.00373 0.00000 -0.01801 -0.01810 -0.34154 Item Value Threshold Converged? Maximum Force 0.032215 0.000450 NO RMS Force 0.010296 0.000300 NO Maximum Displacement 0.120680 0.001800 NO RMS Displacement 0.043536 0.001200 NO Predicted change in Energy= 7.486821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.527061 2.468553 -0.328563 2 6 0 -4.891610 1.815740 0.732521 3 6 0 -4.130183 2.493835 1.673814 4 6 0 -3.144757 2.081420 -2.034047 5 6 0 -2.374585 2.720034 -1.073045 6 6 0 -1.916470 2.061231 0.073604 7 1 0 -6.285637 1.823441 -0.746021 8 1 0 -4.947364 0.741929 0.792302 9 1 0 -2.312135 3.794809 -1.099704 10 1 0 -1.920500 1.011755 0.328086 11 1 0 -1.249267 2.668817 0.666524 12 1 0 -5.595987 3.525465 -0.539214 13 1 0 -4.149517 1.951679 2.606742 14 1 0 -3.955871 3.553148 1.786169 15 1 0 -3.386466 1.035540 -2.147509 16 1 0 -3.399889 2.697609 -2.882475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.441602 1.387665 0.000000 4 C 2.955320 3.282679 3.858676 0.000000 5 C 3.248938 3.226954 3.267802 1.387270 0.000000 6 C 3.655683 3.057106 2.765564 2.439527 1.399534 7 H 1.079759 2.032107 3.309231 3.404511 4.025811 8 H 2.138602 1.076918 2.124623 3.609969 3.743209 9 H 3.562212 3.731951 3.562335 2.121782 1.076917 10 H 3.944709 3.104425 2.981652 2.867518 2.255567 11 H 4.396569 3.741491 3.056948 3.351269 2.072454 12 H 1.079901 2.244241 2.847865 3.213770 3.363201 13 H 3.283412 2.020367 1.079194 4.750084 4.157113 14 H 2.849048 2.237044 1.079423 4.173481 3.371891 15 H 3.153449 3.341968 4.157193 1.079427 2.239620 16 H 3.331635 4.008881 4.618942 1.079172 2.079853 6 7 8 9 10 6 C 0.000000 7 H 4.451736 0.000000 8 H 3.382811 2.308047 0.000000 9 H 2.130374 4.449731 4.454682 0.000000 10 H 1.079897 4.568038 3.074120 3.152357 0.000000 11 H 1.079756 5.298582 4.171887 2.348853 1.819601 12 H 4.007290 1.848046 3.153049 3.342211 4.536535 13 H 3.378652 3.977495 2.322121 4.528889 3.323289 14 H 3.052516 3.851192 3.142258 3.329944 3.567551 15 H 2.854168 3.315140 3.341422 3.140963 2.877185 16 H 3.368073 3.695423 4.441098 2.359095 3.916427 11 12 13 14 15 11 H 0.000000 12 H 4.591473 0.000000 13 H 3.562328 3.803434 0.000000 14 H 3.059633 2.845725 1.809846 0.000000 15 H 3.892814 3.697070 4.901475 4.704934 0.000000 16 H 4.149868 3.316484 5.590157 4.778839 1.817369 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 -1.292316 1.327819 0.246749 2 6 0 -1.511753 0.114546 -0.413311 3 6 0 -1.518221 -1.103304 0.251831 4 6 0 1.615200 1.096559 -0.229478 5 6 0 1.601511 -0.141550 0.396155 6 6 0 1.191328 -1.305617 -0.263689 7 1 0 -1.620862 2.143447 -0.379900 8 1 0 -1.624763 0.116773 -1.484281 9 1 0 1.698277 -0.173403 1.468243 10 1 0 0.992821 -1.485731 -1.309792 11 1 0 1.335758 -2.195832 0.330055 12 1 0 -1.177558 1.521477 1.302928 13 1 0 -2.151328 -1.797238 -0.279481 14 1 0 -1.426290 -1.313354 1.306620 15 1 0 1.472950 1.350815 -1.268843 16 1 0 1.986501 1.902330 0.384918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4275520 2.5512392 1.8367840 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 212.4311313436 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= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998727 -0.001352 -0.000090 0.050416 Ang= -5.78 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=4723401. 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) = -231.534109788 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0038 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 0.005431900 -0.046629969 0.008450043 2 6 -0.006751670 0.062814528 -0.030955844 3 6 0.013254626 -0.026910050 0.006320123 4 6 -0.006262851 0.033703745 0.002641828 5 6 -0.026766374 -0.053199735 0.005441692 6 6 -0.001963530 0.033585905 0.023657243 7 1 0.003025804 0.009849464 -0.018521756 8 1 -0.008027254 0.004489090 0.004719081 9 1 0.008655400 -0.004477023 -0.004905308 10 1 -0.004013571 0.006008672 -0.015285010 11 1 -0.002150960 -0.008049227 0.006710599 12 1 0.006601946 -0.007471544 0.010103829 13 1 0.025048063 0.002224292 0.003551499 14 1 -0.009076190 -0.005343164 -0.013190390 15 1 0.010094153 0.005176906 0.010989070 16 1 -0.007099491 -0.005771889 0.000273301 ------------------------------------------------------------------- Cartesian Forces: Max 0.062814528 RMS 0.018904648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031678768 RMS 0.010212517 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 --- 0.00483 0.01032 0.01046 0.01756 0.02019 Eigenvalues --- 0.02161 0.02185 0.02210 0.02560 0.02907 Eigenvalues --- 0.02992 0.03220 0.03288 0.03965 0.06441 Eigenvalues --- 0.07036 0.09731 0.10345 0.10938 0.11028 Eigenvalues --- 0.11410 0.11973 0.13143 0.13429 0.15528 Eigenvalues --- 0.15965 0.17011 0.21468 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36367 0.36367 0.42306 0.44256 Eigenvalues --- 0.46596 0.468741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D12 D24 1 0.26414 0.25164 0.24816 0.23574 0.22833 D30 D10 D9 D11 D22 1 0.22341 0.22165 0.22120 0.22100 0.21583 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04130 -0.04130 0.00728 0.02019 2 R2 -0.64905 0.64905 -0.01082 0.01032 3 R3 0.00171 -0.00171 -0.01501 0.01046 4 R4 0.00142 -0.00142 -0.00763 0.01756 5 R5 -0.04090 0.04090 0.00014 0.00483 6 R6 0.00000 0.00000 -0.00500 0.02161 7 R7 0.64860 -0.64860 -0.00331 0.02185 8 R8 -0.00171 0.00171 -0.00445 0.02210 9 R9 -0.00142 0.00142 -0.00033 0.02560 10 R10 -0.04003 0.04003 0.00563 0.02907 11 R11 -0.00142 0.00142 -0.00383 0.02992 12 R12 -0.00171 0.00171 -0.00141 0.03220 13 R13 0.03598 -0.03598 -0.00094 0.03288 14 R14 0.00000 0.00000 0.00196 0.03965 15 R15 0.00142 -0.00142 -0.01132 0.06441 16 R16 0.00171 -0.00171 0.01210 0.07036 17 A1 0.08715 -0.08715 0.00197 0.09731 18 A2 -0.00629 0.00629 -0.00147 0.10345 19 A3 -0.00641 0.00641 -0.00128 0.10938 20 A4 -0.01691 0.01691 0.00178 0.11028 21 A5 -0.00132 0.00132 0.00121 0.11410 22 A6 -0.00972 0.00972 0.00053 0.11973 23 A7 -0.00702 0.00702 -0.01643 0.13143 24 A8 0.00006 -0.00006 -0.00760 0.13429 25 A9 0.00698 -0.00698 0.00043 0.15528 26 A10 -0.07907 0.07907 0.00080 0.15965 27 A11 0.01961 -0.01961 -0.00349 0.17011 28 A12 0.00433 -0.00433 0.03037 0.21468 29 A13 0.01143 -0.01143 0.00028 0.36029 30 A14 -0.00096 0.00096 -0.00640 0.36029 31 A15 0.00804 -0.00804 0.00012 0.36030 32 A16 -0.08335 0.08335 -0.00623 0.36030 33 A17 0.00418 -0.00418 -0.00109 0.36057 34 A18 0.02570 -0.02570 -0.00025 0.36058 35 A19 0.00228 -0.00228 0.00078 0.36058 36 A20 -0.00361 0.00361 -0.00095 0.36058 37 A21 0.01156 -0.01156 -0.00152 0.36367 38 A22 0.00007 -0.00007 -0.00224 0.36367 39 A23 -0.00187 0.00187 0.00075 0.42306 40 A24 0.00246 -0.00246 -0.00517 0.44256 41 A25 0.08778 -0.08778 -0.00761 0.46596 42 A26 -0.00248 0.00248 -0.00681 0.46874 43 A27 -0.02626 0.02626 0.000001000.00000 44 A28 -0.00732 0.00732 0.000001000.00000 45 A29 0.00386 -0.00386 0.000001000.00000 46 A30 -0.01351 0.01351 0.000001000.00000 47 D1 0.08255 -0.08255 0.000001000.00000 48 D2 0.08185 -0.08185 0.000001000.00000 49 D3 0.05530 -0.05530 0.000001000.00000 50 D4 0.05461 -0.05461 0.000001000.00000 51 D5 -0.01449 0.01449 0.000001000.00000 52 D6 -0.01519 0.01519 0.000001000.00000 53 D7 0.00645 -0.00645 0.000001000.00000 54 D8 0.03976 -0.03976 0.000001000.00000 55 D9 0.08359 -0.08359 0.000001000.00000 56 D10 -0.08239 0.08239 0.000001000.00000 57 D11 -0.04907 0.04907 0.000001000.00000 58 D12 -0.00524 0.00524 0.000001000.00000 59 D13 -0.03226 0.03226 0.000001000.00000 60 D14 0.00105 -0.00105 0.000001000.00000 61 D15 0.04488 -0.04488 0.000001000.00000 62 D16 0.07806 -0.07806 0.000001000.00000 63 D17 0.05564 -0.05564 0.000001000.00000 64 D18 -0.01438 0.01438 0.000001000.00000 65 D19 0.07852 -0.07852 0.000001000.00000 66 D20 0.05610 -0.05610 0.000001000.00000 67 D21 -0.01392 0.01392 0.000001000.00000 68 D22 0.00028 -0.00028 0.000001000.00000 69 D23 0.03812 -0.03812 0.000001000.00000 70 D24 0.08582 -0.08582 0.000001000.00000 71 D25 -0.08722 0.08722 0.000001000.00000 72 D26 -0.04937 0.04937 0.000001000.00000 73 D27 -0.00167 0.00167 0.000001000.00000 74 D28 -0.03712 0.03712 0.000001000.00000 75 D29 0.00072 -0.00072 0.000001000.00000 76 D30 0.04843 -0.04843 0.000001000.00000 77 D31 -0.07589 0.07589 0.000001000.00000 78 D32 -0.07945 0.07945 0.000001000.00000 79 D33 0.01628 -0.01628 0.000001000.00000 80 D34 0.01271 -0.01271 0.000001000.00000 81 D35 -0.05047 0.05047 0.000001000.00000 82 D36 -0.05403 0.05403 0.000001000.00000 83 D37 -0.07923 0.07923 0.000001000.00000 84 D38 0.01237 -0.01237 0.000001000.00000 85 D39 -0.06269 0.06269 0.000001000.00000 86 D40 -0.07624 0.07624 0.000001000.00000 87 D41 0.01537 -0.01537 0.000001000.00000 88 D42 -0.05970 0.05970 0.000001000.00000 RFO step: Lambda0=2.253793858D-02 Lambda=-2.34359762D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03950975 RMS(Int)= 0.00426283 Iteration 2 RMS(Cart)= 0.00633264 RMS(Int)= 0.00013808 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00013801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64282 -0.01457 0.00000 0.01097 0.01106 2.65389 R2 6.90824 -0.02337 0.00000 -0.24146 -0.24158 6.66666 R3 2.04045 -0.00085 0.00000 0.00043 0.00043 2.04087 R4 2.04072 -0.00970 0.00000 -0.00083 -0.00083 2.03989 R5 2.62231 0.01664 0.00000 -0.01154 -0.01138 2.61093 R6 2.03508 -0.00380 0.00000 -0.00050 -0.00050 2.03458 R7 7.29184 -0.03035 0.00000 0.16563 0.16557 7.45741 R8 2.03938 0.00150 0.00000 -0.00034 -0.00034 2.03904 R9 2.03981 -0.00808 0.00000 -0.00151 -0.00151 2.03830 R10 2.62156 -0.00520 0.00000 -0.01350 -0.01334 2.60822 R11 2.03982 -0.00843 0.00000 -0.00156 -0.00156 2.03827 R12 2.03934 -0.00183 0.00000 -0.00078 -0.00078 2.03856 R13 2.64474 0.00489 0.00000 0.01130 0.01138 2.65612 R14 2.03508 -0.00384 0.00000 -0.00050 -0.00050 2.03458 R15 2.04071 -0.00943 0.00000 -0.00079 -0.00079 2.03991 R16 2.04044 -0.00217 0.00000 0.00025 0.00025 2.04069 A1 0.94685 -0.01355 0.00000 0.02294 0.02318 0.97003 A2 1.91099 0.01886 0.00000 0.00574 0.00587 1.91686 A3 2.25732 -0.01395 0.00000 -0.00690 -0.00712 2.25020 A4 2.30479 0.00680 0.00000 -0.00477 -0.00515 2.29964 A5 1.76557 -0.00452 0.00000 -0.00271 -0.00256 1.76301 A6 2.05385 -0.00195 0.00000 -0.00360 -0.00365 2.05020 A7 2.13635 0.03168 0.00000 0.00402 0.00411 2.14045 A8 2.07606 -0.01640 0.00000 -0.00338 -0.00343 2.07263 A9 2.06918 -0.01531 0.00000 -0.00085 -0.00089 2.06828 A10 0.97168 -0.00683 0.00000 -0.02660 -0.02629 0.94539 A11 1.90824 0.01334 0.00000 0.01353 0.01334 1.92158 A12 2.26370 -0.01535 0.00000 -0.00466 -0.00491 2.25878 A13 2.46796 -0.00123 0.00000 0.00142 0.00137 2.46933 A14 1.73520 -0.00497 0.00000 -0.00257 -0.00261 1.73259 A15 1.98879 0.00457 0.00000 0.00375 0.00376 1.99254 A16 0.96054 -0.01552 0.00000 -0.03175 -0.03134 0.92920 A17 1.71871 -0.00172 0.00000 0.00012 0.00004 1.71876 A18 2.25758 0.00578 0.00000 0.00946 0.00917 2.26675 A19 2.26942 -0.01403 0.00000 -0.00465 -0.00493 2.26448 A20 1.99656 0.01431 0.00000 0.00377 0.00382 2.00038 A21 2.00167 0.00089 0.00000 0.00471 0.00468 2.00634 A22 2.13245 0.02886 0.00000 0.00430 0.00451 2.13696 A23 2.06516 -0.01389 0.00000 -0.00268 -0.00277 2.06238 A24 2.06133 -0.01423 0.00000 -0.00150 -0.00161 2.05972 A25 1.08617 -0.00987 0.00000 0.02424 0.02442 1.11058 A26 1.70169 -0.00314 0.00000 -0.00177 -0.00156 1.70013 A27 2.22435 0.00629 0.00000 -0.00683 -0.00716 2.21719 A28 2.27749 -0.01346 0.00000 -0.00844 -0.00868 2.26881 A29 1.96848 0.01319 0.00000 0.00695 0.00705 1.97553 A30 2.00397 0.00090 0.00000 -0.00367 -0.00376 2.00022 D1 1.19884 -0.00743 0.00000 0.01808 0.01810 1.21694 D2 -1.88091 -0.00619 0.00000 0.02214 0.02208 -1.85883 D3 -2.84388 -0.00945 0.00000 0.00579 0.00598 -2.83791 D4 0.35955 -0.00821 0.00000 0.00985 0.00996 0.36951 D5 -0.08648 0.00055 0.00000 -0.00879 -0.00872 -0.09520 D6 3.11696 0.00179 0.00000 -0.00473 -0.00474 3.11222 D7 3.11667 0.00062 0.00000 0.00143 0.00147 3.11814 D8 0.81054 0.01154 0.00000 0.01749 0.01745 0.82799 D9 -1.44709 0.00863 0.00000 0.03036 0.03031 -1.41678 D10 1.64175 -0.01030 0.00000 -0.03384 -0.03378 1.60797 D11 -0.66439 0.00063 0.00000 -0.01777 -0.01780 -0.68218 D12 -2.92201 -0.00229 0.00000 -0.00491 -0.00494 -2.92695 D13 -0.88279 -0.00887 0.00000 -0.01362 -0.01353 -0.89632 D14 3.09425 0.00206 0.00000 0.00245 0.00246 3.09671 D15 0.83663 -0.00085 0.00000 0.01532 0.01532 0.85194 D16 -1.18721 0.00043 0.00000 0.02935 0.02923 -1.15797 D17 2.65667 0.00872 0.00000 0.02926 0.02914 2.68581 D18 0.06911 0.00001 0.00000 0.00063 0.00070 0.06981 D19 1.89278 -0.00085 0.00000 0.02522 0.02518 1.91795 D20 -0.54653 0.00745 0.00000 0.02513 0.02508 -0.52145 D21 -3.13409 -0.00127 0.00000 -0.00350 -0.00336 -3.13745 D22 -3.10458 -0.00481 0.00000 -0.00361 -0.00368 -3.10825 D23 -0.77328 -0.01455 0.00000 0.00481 0.00501 -0.76827 D24 1.52937 -0.00984 0.00000 0.02134 0.02139 1.55076 D25 -1.74828 0.01163 0.00000 -0.01770 -0.01777 -1.76605 D26 0.58302 0.00189 0.00000 -0.00928 -0.00908 0.57394 D27 2.88567 0.00660 0.00000 0.00725 0.00729 2.89296 D28 0.87256 0.00822 0.00000 -0.01014 -0.01038 0.86218 D29 -3.07932 -0.00152 0.00000 -0.00171 -0.00170 -3.08102 D30 -0.77667 0.00319 0.00000 0.01482 0.01468 -0.76199 D31 1.04493 -0.00342 0.00000 -0.02945 -0.02941 1.01552 D32 -1.85726 -0.00484 0.00000 -0.02976 -0.02978 -1.88704 D33 -0.16562 0.00257 0.00000 0.00226 0.00216 -0.16346 D34 -3.06781 0.00115 0.00000 0.00195 0.00180 -3.06601 D35 -3.10601 -0.00556 0.00000 -0.02296 -0.02280 -3.12880 D36 0.27499 -0.00699 0.00000 -0.02327 -0.02316 0.25183 D37 -1.12174 0.00384 0.00000 -0.02128 -0.02126 -1.14300 D38 0.19062 -0.00066 0.00000 0.00730 0.00720 0.19782 D39 3.03896 0.00307 0.00000 -0.01508 -0.01523 3.02373 D40 1.78095 0.00529 0.00000 -0.02113 -0.02105 1.75990 D41 3.09331 0.00079 0.00000 0.00745 0.00741 3.10072 D42 -0.34154 0.00452 0.00000 -0.01493 -0.01502 -0.35656 Item Value Threshold Converged? Maximum Force 0.031679 0.000450 NO RMS Force 0.010213 0.000300 NO Maximum Displacement 0.145203 0.001800 NO RMS Displacement 0.044169 0.001200 NO Predicted change in Energy=-1.355850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.466009 2.466512 -0.328225 2 6 0 -4.862085 1.817370 0.760886 3 6 0 -4.131243 2.492983 1.719198 4 6 0 -3.138425 2.080257 -2.077800 5 6 0 -2.406328 2.718677 -1.097274 6 6 0 -1.984106 2.065945 0.073736 7 1 0 -6.217988 1.826256 -0.765223 8 1 0 -4.919999 0.743958 0.821039 9 1 0 -2.344572 3.793129 -1.127593 10 1 0 -1.992764 1.015998 0.324346 11 1 0 -1.326105 2.668082 0.682526 12 1 0 -5.529146 3.523553 -0.537783 13 1 0 -4.149395 1.949199 2.650992 14 1 0 -3.960124 3.552229 1.829392 15 1 0 -3.374453 1.033905 -2.191039 16 1 0 -3.384558 2.696951 -2.927995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404376 0.000000 3 C 2.444226 1.381645 0.000000 4 C 2.937320 3.331404 3.946292 0.000000 5 C 3.164913 3.208716 3.310406 1.380209 0.000000 6 C 3.527842 2.969297 2.738631 2.441673 1.405558 7 H 1.079984 2.041460 3.312306 3.357243 3.928794 8 H 2.141524 1.076655 2.118469 3.655540 3.728000 9 H 3.484576 3.715891 3.603719 2.113534 1.076652 10 H 3.820114 3.010942 2.949608 2.866269 2.256359 11 H 4.266269 3.637720 2.995688 3.354019 2.082578 12 H 1.079461 2.245567 2.847836 3.189091 3.273049 13 H 3.298003 2.024305 1.079014 4.837429 4.204745 14 H 2.846363 2.228222 1.078623 4.255355 3.416793 15 H 3.145956 3.397164 4.241649 1.078603 2.229808 16 H 3.338314 4.069962 4.711215 1.078760 2.075800 6 7 8 9 10 6 C 0.000000 7 H 4.322853 0.000000 8 H 3.305386 2.317838 0.000000 9 H 2.134547 4.359272 4.441557 0.000000 10 H 1.079476 4.438040 2.981512 3.153466 0.000000 11 H 1.079889 5.170606 4.078911 2.362104 1.817170 12 H 3.881479 1.845819 3.153348 3.249932 4.420079 13 H 3.368138 3.995588 2.322749 4.575497 3.306842 14 H 3.032493 3.848241 3.134409 3.378136 3.545157 15 H 2.850855 3.278179 3.397851 3.131276 2.869938 16 H 3.371917 3.669335 4.497446 2.350452 3.916684 11 12 13 14 15 11 H 0.000000 12 H 4.459433 0.000000 13 H 3.516052 3.814524 0.000000 14 H 3.005840 2.840100 1.811231 0.000000 15 H 3.888912 3.684332 4.988343 4.780045 0.000000 16 H 4.156191 3.315968 5.680599 4.867803 1.819046 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 -1.109140 1.406207 0.249243 2 6 0 -1.491989 0.226921 -0.410289 3 6 0 -1.653960 -0.976525 0.248822 4 6 0 1.753717 0.955476 -0.229025 5 6 0 1.575557 -0.263640 0.393062 6 6 0 1.007555 -1.369138 -0.263323 7 1 0 -1.335690 2.261978 -0.369382 8 1 0 -1.606812 0.246044 -1.480632 9 1 0 1.671624 -0.306275 1.464573 10 1 0 0.790658 -1.518188 -1.310227 11 1 0 1.044208 -2.276031 0.321794 12 1 0 -0.971403 1.578219 1.305973 13 1 0 -2.352504 -1.601165 -0.286092 14 1 0 -1.583450 -1.195146 1.302701 15 1 0 1.640707 1.222646 -1.267887 16 1 0 2.212222 1.712107 0.388231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5001001 2.5609729 1.8529007 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 213.0440657624 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= 1.30D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998826 -0.001588 -0.000436 0.048421 Ang= -5.55 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=4723361. 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) = -231.535418711 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003872382 -0.047209795 0.011211273 2 6 -0.012156708 0.060372678 -0.037676380 3 6 0.014961534 -0.023971121 0.004938882 4 6 -0.010531534 0.030623617 0.003176236 5 6 -0.021238111 -0.050378453 0.013623854 6 6 0.001224356 0.034050524 0.020504242 7 1 0.003759992 0.009379144 -0.017086082 8 1 -0.008171292 0.004128938 0.004280032 9 1 0.008890745 -0.004096019 -0.004060463 10 1 -0.003585302 0.005669040 -0.014992016 11 1 -0.002072634 -0.007583204 0.005339975 12 1 0.006247381 -0.007028751 0.009981573 13 1 0.024524021 0.002199956 0.003225388 14 1 -0.008616694 -0.004883868 -0.012569214 15 1 0.009455050 0.004717433 0.010459029 16 1 -0.006563185 -0.005990119 -0.000356331 ------------------------------------------------------------------- Cartesian Forces: Max 0.060372678 RMS 0.018567888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032609228 RMS 0.009958962 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00485 0.01034 0.01081 0.01709 0.02091 Eigenvalues --- 0.02184 0.02208 0.02265 0.02462 0.02868 Eigenvalues --- 0.03038 0.03190 0.03345 0.04014 0.06407 Eigenvalues --- 0.07052 0.09635 0.10402 0.10900 0.11047 Eigenvalues --- 0.11378 0.11985 0.13241 0.13465 0.15535 Eigenvalues --- 0.15961 0.17061 0.21416 0.36029 0.36029 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36058 Eigenvalues --- 0.36060 0.36367 0.36368 0.42219 0.44270 Eigenvalues --- 0.46598 0.468831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D24 D12 1 0.26945 0.25671 0.25288 0.23258 0.23054 D30 D22 D10 D9 D11 1 0.22767 0.21985 0.21619 0.21608 0.21604 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04087 -0.04087 0.01448 0.02091 2 R2 -0.64827 0.64827 -0.00085 0.01034 3 R3 0.00171 -0.00171 -0.01741 0.01081 4 R4 0.00145 -0.00145 -0.00749 0.01709 5 R5 -0.04064 0.04064 0.00022 0.00485 6 R6 0.00001 -0.00001 0.00389 0.02184 7 R7 0.64813 -0.64813 -0.00332 0.02208 8 R8 -0.00172 0.00172 -0.00547 0.02265 9 R9 -0.00139 0.00139 -0.00006 0.02462 10 R10 -0.03998 0.03998 0.00647 0.02868 11 R11 -0.00139 0.00139 -0.00137 0.03038 12 R12 -0.00170 0.00170 -0.00094 0.03190 13 R13 0.03536 -0.03536 -0.00177 0.03345 14 R14 0.00001 -0.00001 0.00101 0.04014 15 R15 0.00145 -0.00145 -0.01025 0.06407 16 R16 0.00172 -0.00172 0.01182 0.07052 17 A1 0.09065 -0.09065 0.00217 0.09635 18 A2 -0.00524 0.00524 -0.00125 0.10402 19 A3 -0.00822 0.00822 -0.00159 0.10900 20 A4 -0.01823 0.01823 0.00174 0.11047 21 A5 -0.00084 0.00084 0.00106 0.11378 22 A6 -0.01087 0.01087 -0.00101 0.11985 23 A7 -0.01031 0.01031 -0.01660 0.13241 24 A8 0.00179 -0.00179 -0.00548 0.13465 25 A9 0.00863 -0.00863 0.00004 0.15535 26 A10 -0.07686 0.07686 0.00089 0.15961 27 A11 0.01932 -0.01932 -0.00272 0.17061 28 A12 0.00252 -0.00252 0.02876 0.21416 29 A13 0.00990 -0.00990 -0.00015 0.36029 30 A14 -0.00105 0.00105 -0.00105 0.36029 31 A15 0.00827 -0.00827 0.00040 0.36030 32 A16 -0.08025 0.08025 -0.00833 0.36032 33 A17 0.00385 -0.00385 -0.00130 0.36057 34 A18 0.02592 -0.02592 -0.00017 0.36058 35 A19 0.00033 -0.00033 -0.00100 0.36058 36 A20 -0.00354 0.00354 0.00015 0.36060 37 A21 0.01150 -0.01150 -0.00020 0.36367 38 A22 -0.00261 0.00261 -0.00250 0.36368 39 A23 -0.00001 0.00001 0.00034 0.42219 40 A24 0.00400 -0.00400 0.00982 0.44270 41 A25 0.08937 -0.08937 -0.00617 0.46598 42 A26 -0.00078 0.00078 -0.00712 0.46883 43 A27 -0.02676 0.02676 0.000001000.00000 44 A28 -0.00930 0.00930 0.000001000.00000 45 A29 0.00384 -0.00384 0.000001000.00000 46 A30 -0.01390 0.01390 0.000001000.00000 47 D1 0.08499 -0.08499 0.000001000.00000 48 D2 0.08276 -0.08276 0.000001000.00000 49 D3 0.05925 -0.05925 0.000001000.00000 50 D4 0.05702 -0.05702 0.000001000.00000 51 D5 -0.01343 0.01343 0.000001000.00000 52 D6 -0.01567 0.01567 0.000001000.00000 53 D7 0.00681 -0.00681 0.000001000.00000 54 D8 0.04040 -0.04040 0.000001000.00000 55 D9 0.08225 -0.08225 0.000001000.00000 56 D10 -0.08353 0.08353 0.000001000.00000 57 D11 -0.04994 0.04994 0.000001000.00000 58 D12 -0.00810 0.00810 0.000001000.00000 59 D13 -0.03195 0.03195 0.000001000.00000 60 D14 0.00163 -0.00163 0.000001000.00000 61 D15 0.04348 -0.04348 0.000001000.00000 62 D16 0.07658 -0.07658 0.000001000.00000 63 D17 0.05523 -0.05523 0.000001000.00000 64 D18 -0.01476 0.01476 0.000001000.00000 65 D19 0.07856 -0.07856 0.000001000.00000 66 D20 0.05721 -0.05721 0.000001000.00000 67 D21 -0.01277 0.01277 0.000001000.00000 68 D22 -0.00034 0.00034 0.000001000.00000 69 D23 0.03804 -0.03804 0.000001000.00000 70 D24 0.08707 -0.08707 0.000001000.00000 71 D25 -0.08573 0.08573 0.000001000.00000 72 D26 -0.04735 0.04735 0.000001000.00000 73 D27 0.00168 -0.00168 0.000001000.00000 74 D28 -0.03837 0.03837 0.000001000.00000 75 D29 0.00002 -0.00002 0.000001000.00000 76 D30 0.04904 -0.04904 0.000001000.00000 77 D31 -0.07295 0.07295 0.000001000.00000 78 D32 -0.08024 0.08024 0.000001000.00000 79 D33 0.01772 -0.01772 0.000001000.00000 80 D34 0.01043 -0.01043 0.000001000.00000 81 D35 -0.04379 0.04379 0.000001000.00000 82 D36 -0.05109 0.05109 0.000001000.00000 83 D37 -0.08281 0.08281 0.000001000.00000 84 D38 0.00997 -0.00997 0.000001000.00000 85 D39 -0.06912 0.06912 0.000001000.00000 86 D40 -0.07604 0.07604 0.000001000.00000 87 D41 0.01673 -0.01673 0.000001000.00000 88 D42 -0.06236 0.06236 0.000001000.00000 RFO step: Lambda0=2.831793113D-02 Lambda=-2.19144719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.156 Iteration 1 RMS(Cart)= 0.03788596 RMS(Int)= 0.00574034 Iteration 2 RMS(Cart)= 0.00862822 RMS(Int)= 0.00014459 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00014437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65389 -0.02015 0.00000 0.00837 0.00840 2.66229 R2 6.66666 -0.01880 0.00000 -0.25597 -0.25606 6.41059 R3 2.04087 -0.00126 0.00000 0.00023 0.00023 2.04111 R4 2.03989 -0.00919 0.00000 -0.00139 -0.00139 2.03849 R5 2.61093 0.01984 0.00000 -0.00983 -0.00967 2.60126 R6 2.03458 -0.00344 0.00000 -0.00066 -0.00066 2.03393 R7 7.45741 -0.03261 0.00000 0.14131 0.14126 7.59867 R8 2.03904 0.00126 0.00000 -0.00032 -0.00032 2.03872 R9 2.03830 -0.00745 0.00000 -0.00192 -0.00192 2.03638 R10 2.60822 0.00116 0.00000 -0.01270 -0.01254 2.59567 R11 2.03827 -0.00774 0.00000 -0.00198 -0.00198 2.03628 R12 2.03856 -0.00165 0.00000 -0.00088 -0.00088 2.03768 R13 2.65612 0.00006 0.00000 0.01010 0.01012 2.66625 R14 2.03458 -0.00346 0.00000 -0.00067 -0.00067 2.03391 R15 2.03991 -0.00897 0.00000 -0.00136 -0.00136 2.03856 R16 2.04069 -0.00248 0.00000 0.00000 0.00000 2.04069 A1 0.97003 -0.01246 0.00000 0.02141 0.02158 0.99161 A2 1.91686 0.01766 0.00000 0.01000 0.01018 1.92704 A3 2.25020 -0.01321 0.00000 -0.00992 -0.01012 2.24009 A4 2.29964 0.00717 0.00000 -0.00456 -0.00500 2.29465 A5 1.76301 -0.00527 0.00000 -0.00397 -0.00377 1.75924 A6 2.05020 -0.00150 0.00000 -0.00409 -0.00417 2.04603 A7 2.14045 0.02950 0.00000 0.00557 0.00562 2.14607 A8 2.07263 -0.01541 0.00000 -0.00432 -0.00436 2.06827 A9 2.06828 -0.01414 0.00000 -0.00158 -0.00161 2.06668 A10 0.94539 -0.00677 0.00000 -0.02602 -0.02574 0.91965 A11 1.92158 0.01264 0.00000 0.01657 0.01635 1.93793 A12 2.25878 -0.01473 0.00000 -0.00809 -0.00833 2.25046 A13 2.46933 -0.00183 0.00000 -0.00046 -0.00041 2.46892 A14 1.73259 -0.00431 0.00000 -0.00373 -0.00384 1.72875 A15 1.99254 0.00448 0.00000 0.00451 0.00452 1.99706 A16 0.92920 -0.01413 0.00000 -0.03282 -0.03241 0.89680 A17 1.71876 -0.00130 0.00000 -0.00057 -0.00073 1.71803 A18 2.26675 0.00472 0.00000 0.01026 0.01002 2.27677 A19 2.26448 -0.01354 0.00000 -0.00796 -0.00824 2.25625 A20 2.00038 0.01359 0.00000 0.00607 0.00613 2.00651 A21 2.00634 0.00081 0.00000 0.00514 0.00511 2.01145 A22 2.13696 0.02709 0.00000 0.00531 0.00554 2.14250 A23 2.06238 -0.01286 0.00000 -0.00279 -0.00288 2.05950 A24 2.05972 -0.01346 0.00000 -0.00215 -0.00228 2.05744 A25 1.11058 -0.01025 0.00000 0.02204 0.02213 1.13271 A26 1.70013 -0.00350 0.00000 -0.00159 -0.00128 1.69885 A27 2.21719 0.00750 0.00000 -0.00514 -0.00547 2.21172 A28 2.26881 -0.01291 0.00000 -0.01224 -0.01246 2.25635 A29 1.97553 0.01267 0.00000 0.00962 0.00971 1.98524 A30 2.00022 0.00092 0.00000 -0.00327 -0.00338 1.99684 D1 1.21694 -0.00877 0.00000 0.01355 0.01357 1.23051 D2 -1.85883 -0.00740 0.00000 0.01965 0.01960 -1.83923 D3 -2.83791 -0.00952 0.00000 0.00056 0.00075 -2.83716 D4 0.36951 -0.00815 0.00000 0.00666 0.00678 0.37629 D5 -0.09520 0.00004 0.00000 -0.01109 -0.01099 -0.10618 D6 3.11222 0.00141 0.00000 -0.00500 -0.00496 3.10726 D7 3.11814 0.00070 0.00000 0.00149 0.00154 3.11967 D8 0.82799 0.01091 0.00000 0.02041 0.02041 0.84840 D9 -1.41678 0.00754 0.00000 0.03088 0.03085 -1.38593 D10 1.60797 -0.00939 0.00000 -0.03724 -0.03718 1.57078 D11 -0.68218 0.00082 0.00000 -0.01832 -0.01831 -0.70049 D12 -2.92695 -0.00255 0.00000 -0.00785 -0.00787 -2.93482 D13 -0.89632 -0.00802 0.00000 -0.01492 -0.01488 -0.91120 D14 3.09671 0.00219 0.00000 0.00400 0.00400 3.10071 D15 0.85194 -0.00118 0.00000 0.01447 0.01444 0.86639 D16 -1.15797 -0.00065 0.00000 0.03113 0.03104 -1.12694 D17 2.68581 0.00838 0.00000 0.03560 0.03552 2.72133 D18 0.06981 0.00010 0.00000 0.00404 0.00415 0.07396 D19 1.91795 -0.00207 0.00000 0.02495 0.02491 1.94287 D20 -0.52145 0.00696 0.00000 0.02942 0.02940 -0.49205 D21 -3.13745 -0.00131 0.00000 -0.00214 -0.00197 -3.13942 D22 -3.10825 -0.00440 0.00000 -0.00569 -0.00578 -3.11404 D23 -0.76827 -0.01423 0.00000 0.00099 0.00124 -0.76703 D24 1.55076 -0.00995 0.00000 0.01868 0.01875 1.56951 D25 -1.76605 0.01175 0.00000 -0.01151 -0.01162 -1.77767 D26 0.57394 0.00192 0.00000 -0.00482 -0.00460 0.56934 D27 2.89296 0.00620 0.00000 0.01287 0.01292 2.90588 D28 0.86218 0.00834 0.00000 -0.00966 -0.00996 0.85222 D29 -3.08102 -0.00149 0.00000 -0.00297 -0.00294 -3.08395 D30 -0.76199 0.00279 0.00000 0.01472 0.01458 -0.74742 D31 1.01552 -0.00107 0.00000 -0.03040 -0.03042 0.98509 D32 -1.88704 -0.00273 0.00000 -0.03188 -0.03193 -1.91897 D33 -0.16346 0.00268 0.00000 0.00108 0.00092 -0.16254 D34 -3.06601 0.00101 0.00000 -0.00040 -0.00059 -3.06660 D35 -3.12880 -0.00418 0.00000 -0.02336 -0.02324 3.13114 D36 0.25183 -0.00584 0.00000 -0.02484 -0.02475 0.22708 D37 -1.14300 0.00549 0.00000 -0.01969 -0.01966 -1.16266 D38 0.19782 -0.00062 0.00000 0.00812 0.00798 0.20580 D39 3.02373 0.00309 0.00000 -0.01520 -0.01534 3.00839 D40 1.75990 0.00722 0.00000 -0.01830 -0.01824 1.74167 D41 3.10072 0.00111 0.00000 0.00951 0.00941 3.11013 D42 -0.35656 0.00482 0.00000 -0.01381 -0.01391 -0.37046 Item Value Threshold Converged? Maximum Force 0.032609 0.000450 NO RMS Force 0.009959 0.000300 NO Maximum Displacement 0.155378 0.001800 NO RMS Displacement 0.044769 0.001200 NO Predicted change in Energy=-1.221703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.401536 2.463471 -0.330332 2 6 0 -4.830732 1.819636 0.785213 3 6 0 -4.127717 2.491824 1.759261 4 6 0 -3.136461 2.079509 -2.115811 5 6 0 -2.442631 2.717444 -1.116643 6 6 0 -2.056595 2.071770 0.076992 7 1 0 -6.145059 1.829944 -0.791254 8 1 0 -4.891551 0.746756 0.845778 9 1 0 -2.380700 3.791421 -1.150697 10 1 0 -2.069540 1.020812 0.319974 11 1 0 -1.408328 2.666640 0.703119 12 1 0 -5.457539 3.520796 -0.536667 13 1 0 -4.138136 1.946725 2.690208 14 1 0 -3.961038 3.551191 1.865070 15 1 0 -3.364225 1.032150 -2.226664 16 1 0 -3.375512 2.694916 -2.968363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408823 0.000000 3 C 2.447410 1.376530 0.000000 4 C 2.909626 3.369574 4.021042 0.000000 5 C 3.072117 3.182160 3.340845 1.373571 0.000000 6 C 3.392341 2.874193 2.701115 2.444291 1.410916 7 H 1.080107 2.052513 3.318566 3.296725 3.821191 8 H 2.142529 1.076308 2.112619 3.691556 3.705661 9 H 3.400279 3.693012 3.634402 2.105531 1.076300 10 H 3.688680 2.911829 2.910587 2.862204 2.254246 11 H 4.129771 3.526614 2.922512 3.358204 2.093776 12 H 1.078724 2.243703 2.845786 3.155694 3.173550 13 H 3.314644 2.030971 1.078844 4.911090 4.238026 14 H 2.842175 2.218275 1.077607 4.323562 3.448378 15 H 3.129758 3.441247 4.312907 1.077555 2.218489 16 H 3.334298 4.119844 4.791397 1.078292 2.073557 6 7 8 9 10 6 C 0.000000 7 H 4.186630 0.000000 8 H 3.222371 2.329045 0.000000 9 H 2.137630 4.259928 4.422700 0.000000 10 H 1.078759 4.301090 2.883631 3.152137 0.000000 11 H 1.079886 5.036847 3.979844 2.376399 1.814594 12 H 3.747356 1.842953 3.150682 3.149160 4.296777 13 H 3.343254 4.020193 2.325829 4.609125 3.279392 14 H 3.002135 3.845607 3.125647 3.413214 3.516804 15 H 2.845617 3.229538 3.442975 3.120673 2.856869 16 H 3.376691 3.627446 4.543278 2.344330 3.914249 11 12 13 14 15 11 H 0.000000 12 H 4.320042 0.000000 13 H 3.452341 3.825081 0.000000 14 H 2.940900 2.829979 1.812878 0.000000 15 H 3.883390 3.664889 5.060732 4.841904 0.000000 16 H 4.165380 3.306064 5.758542 4.943493 1.820724 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 -0.930403 1.452948 0.251985 2 6 0 -1.463032 0.326796 -0.405945 3 6 0 -1.765188 -0.847684 0.245310 4 6 0 1.866738 0.811695 -0.228353 5 6 0 1.538264 -0.370447 0.389177 6 6 0 0.829252 -1.401216 -0.263127 7 1 0 -1.052960 2.337305 -0.355898 8 1 0 -1.578830 0.363804 -1.475365 9 1 0 1.634094 -0.424922 1.459818 10 1 0 0.601587 -1.516140 -1.311308 11 1 0 0.762276 -2.313535 0.310756 12 1 0 -0.774217 1.598593 1.309359 13 1 0 -2.513861 -1.407529 -0.293174 14 1 0 -1.713533 -1.070928 1.298273 15 1 0 1.781217 1.085439 -1.267042 16 1 0 2.400441 1.515365 0.390294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6235371 2.5709340 1.8769844 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 213.9849042404 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= 1.28D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999002 -0.002012 -0.000536 0.044620 Ang= -5.12 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=4723459. 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) = -231.536515333 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0036 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 0.001091846 -0.046903160 0.013679553 2 6 -0.017350283 0.056620818 -0.043773620 3 6 0.016631866 -0.020847150 0.003082783 4 6 -0.014190921 0.027237468 0.003940944 5 6 -0.016037019 -0.046405137 0.021090521 6 6 0.005331186 0.033738419 0.017825000 7 1 0.004313157 0.008796150 -0.015114538 8 1 -0.008136912 0.003625957 0.003879894 9 1 0.008914179 -0.003579086 -0.003231980 10 1 -0.003028953 0.005157374 -0.014398925 11 1 -0.001610279 -0.007069355 0.003671622 12 1 0.005795310 -0.006359220 0.009576202 13 1 0.023509778 0.002219339 0.002602098 14 1 -0.008080557 -0.004267368 -0.011651219 15 1 0.008636903 0.004116668 0.009708510 16 1 -0.005789301 -0.006081717 -0.000886844 ------------------------------------------------------------------- Cartesian Forces: Max 0.056620818 RMS 0.018181881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034549301 RMS 0.009682171 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00487 0.01031 0.01248 0.01677 0.02183 Eigenvalues --- 0.02208 0.02231 0.02356 0.02379 0.02796 Eigenvalues --- 0.03012 0.03231 0.03415 0.04069 0.06372 Eigenvalues --- 0.07070 0.09527 0.10410 0.10926 0.11036 Eigenvalues --- 0.11354 0.11990 0.13359 0.13548 0.15549 Eigenvalues --- 0.15955 0.17126 0.21352 0.36029 0.36030 Eigenvalues --- 0.36030 0.36034 0.36057 0.36058 0.36058 Eigenvalues --- 0.36062 0.36367 0.36369 0.42063 0.44307 Eigenvalues --- 0.46600 0.469001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D24 D30 1 0.27470 0.26152 0.25745 0.23675 0.23209 D12 D22 D23 D28 D29 1 0.22523 0.22357 0.21950 0.21890 0.21484 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04034 0.04034 -0.02235 0.02231 2 R2 -0.64520 -0.64520 0.00156 0.01031 3 R3 0.00172 0.00172 -0.01506 0.01248 4 R4 0.00154 0.00154 -0.00799 0.01677 5 R5 -0.04018 -0.04018 0.00394 0.02183 6 R6 0.00005 0.00005 -0.00359 0.02208 7 R7 0.64892 0.64892 0.00031 0.00487 8 R8 -0.00172 -0.00172 -0.00338 0.02356 9 R9 -0.00131 -0.00131 0.00415 0.02379 10 R10 -0.03976 -0.03976 0.00608 0.02796 11 R11 -0.00131 -0.00131 -0.00106 0.03012 12 R12 -0.00168 -0.00168 0.00089 0.03231 13 R13 0.03458 0.03458 -0.00210 0.03415 14 R14 0.00005 0.00005 0.00011 0.04069 15 R15 0.00154 0.00154 -0.00885 0.06372 16 R16 0.00174 0.00174 0.01123 0.07070 17 A1 0.09435 0.09435 0.00240 0.09527 18 A2 -0.00450 -0.00450 -0.00129 0.10410 19 A3 -0.00970 -0.00970 -0.00176 0.10926 20 A4 -0.02017 -0.02017 -0.00165 0.11036 21 A5 0.00017 0.00017 0.00098 0.11354 22 A6 -0.01203 -0.01203 -0.00221 0.11990 23 A7 -0.01355 -0.01355 -0.01636 0.13359 24 A8 0.00355 0.00355 -0.00235 0.13548 25 A9 0.01022 0.01022 0.00037 0.15549 26 A10 -0.07456 -0.07456 0.00090 0.15955 27 A11 0.01838 0.01838 -0.00211 0.17126 28 A12 0.00109 0.00109 0.02650 0.21352 29 A13 0.00907 0.00907 -0.00005 0.36029 30 A14 -0.00146 -0.00146 -0.00025 0.36030 31 A15 0.00855 0.00855 0.00048 0.36030 32 A16 -0.07690 -0.07690 -0.00760 0.36034 33 A17 0.00314 0.00314 -0.00144 0.36057 34 A18 0.02635 0.02635 -0.00028 0.36058 35 A19 -0.00131 -0.00131 -0.00082 0.36058 36 A20 -0.00351 -0.00351 0.00052 0.36062 37 A21 0.01138 0.01138 -0.00018 0.36367 38 A22 -0.00512 -0.00512 -0.00220 0.36369 39 A23 0.00186 0.00186 -0.00044 0.42063 40 A24 0.00532 0.00532 0.01393 0.44307 41 A25 0.09112 0.09112 -0.00477 0.46600 42 A26 0.00150 0.00150 -0.00750 0.46900 43 A27 -0.02772 -0.02772 0.000001000.00000 44 A28 -0.01096 -0.01096 0.000001000.00000 45 A29 0.00333 0.00333 0.000001000.00000 46 A30 -0.01434 -0.01434 0.000001000.00000 47 D1 0.08807 0.08807 0.000001000.00000 48 D2 0.08410 0.08410 0.000001000.00000 49 D3 0.06391 0.06391 0.000001000.00000 50 D4 0.05995 0.05995 0.000001000.00000 51 D5 -0.01200 -0.01200 0.000001000.00000 52 D6 -0.01596 -0.01596 0.000001000.00000 53 D7 0.00722 0.00722 0.000001000.00000 54 D8 0.04097 0.04097 0.000001000.00000 55 D9 0.08094 0.08094 0.000001000.00000 56 D10 -0.08441 -0.08441 0.000001000.00000 57 D11 -0.05066 -0.05066 0.000001000.00000 58 D12 -0.01068 -0.01068 0.000001000.00000 59 D13 -0.03170 -0.03170 0.000001000.00000 60 D14 0.00205 0.00205 0.000001000.00000 61 D15 0.04202 0.04202 0.000001000.00000 62 D16 0.07519 0.07519 0.000001000.00000 63 D17 0.05436 0.05436 0.000001000.00000 64 D18 -0.01519 -0.01519 0.000001000.00000 65 D19 0.07889 0.07889 0.000001000.00000 66 D20 0.05807 0.05807 0.000001000.00000 67 D21 -0.01149 -0.01149 0.000001000.00000 68 D22 -0.00089 -0.00089 0.000001000.00000 69 D23 0.03854 0.03854 0.000001000.00000 70 D24 0.08868 0.08868 0.000001000.00000 71 D25 -0.08493 -0.08493 0.000001000.00000 72 D26 -0.04550 -0.04550 0.000001000.00000 73 D27 0.00464 0.00464 0.000001000.00000 74 D28 -0.04001 -0.04001 0.000001000.00000 75 D29 -0.00058 -0.00058 0.000001000.00000 76 D30 0.04957 0.04957 0.000001000.00000 77 D31 -0.07032 -0.07032 0.000001000.00000 78 D32 -0.08123 -0.08123 0.000001000.00000 79 D33 0.01905 0.01905 0.000001000.00000 80 D34 0.00814 0.00814 0.000001000.00000 81 D35 -0.03713 -0.03713 0.000001000.00000 82 D36 -0.04804 -0.04804 0.000001000.00000 83 D37 -0.08681 -0.08681 0.000001000.00000 84 D38 0.00727 0.00727 0.000001000.00000 85 D39 -0.07570 -0.07570 0.000001000.00000 86 D40 -0.07635 -0.07635 0.000001000.00000 87 D41 0.01773 0.01773 0.000001000.00000 88 D42 -0.06524 -0.06524 0.000001000.00000 RFO step: Lambda0=3.613680456D-02 Lambda=-1.93269706D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.03710021 RMS(Int)= 0.00611562 Iteration 2 RMS(Cart)= 0.00920729 RMS(Int)= 0.00015599 Iteration 3 RMS(Cart)= 0.00001295 RMS(Int)= 0.00015572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66229 -0.02542 0.00000 0.00604 0.00603 2.66832 R2 6.41059 -0.01276 0.00000 -0.25975 -0.25977 6.15082 R3 2.04111 -0.00168 0.00000 0.00005 0.00005 2.04115 R4 2.03849 -0.00837 0.00000 -0.00150 -0.00150 2.03699 R5 2.60126 0.02257 0.00000 -0.00839 -0.00821 2.59305 R6 2.03393 -0.00294 0.00000 -0.00063 -0.00063 2.03330 R7 7.59867 -0.03455 0.00000 0.13402 0.13393 7.73260 R8 2.03872 0.00090 0.00000 -0.00042 -0.00042 2.03830 R9 2.03638 -0.00659 0.00000 -0.00196 -0.00196 2.03442 R10 2.59567 0.00703 0.00000 -0.01146 -0.01128 2.58439 R11 2.03628 -0.00683 0.00000 -0.00202 -0.00202 2.03427 R12 2.03768 -0.00149 0.00000 -0.00093 -0.00093 2.03674 R13 2.66625 -0.00430 0.00000 0.00880 0.00879 2.67504 R14 2.03391 -0.00296 0.00000 -0.00064 -0.00064 2.03327 R15 2.03856 -0.00823 0.00000 -0.00149 -0.00149 2.03707 R16 2.04069 -0.00273 0.00000 -0.00018 -0.00018 2.04051 A1 0.99161 -0.01123 0.00000 0.02221 0.02238 1.01398 A2 1.92704 0.01613 0.00000 0.01194 0.01213 1.93917 A3 2.24009 -0.01223 0.00000 -0.01151 -0.01171 2.22838 A4 2.29465 0.00757 0.00000 -0.00446 -0.00497 2.28967 A5 1.75924 -0.00599 0.00000 -0.00472 -0.00448 1.75476 A6 2.04603 -0.00106 0.00000 -0.00463 -0.00472 2.04131 A7 2.14607 0.02652 0.00000 0.00494 0.00501 2.15108 A8 2.06827 -0.01391 0.00000 -0.00403 -0.00408 2.06419 A9 2.06668 -0.01267 0.00000 -0.00133 -0.00136 2.06532 A10 0.91965 -0.00630 0.00000 -0.02496 -0.02470 0.89495 A11 1.93793 0.01151 0.00000 0.01726 0.01704 1.95497 A12 2.25046 -0.01376 0.00000 -0.00957 -0.00979 2.24067 A13 2.46892 -0.00238 0.00000 -0.00170 -0.00160 2.46732 A14 1.72875 -0.00369 0.00000 -0.00446 -0.00461 1.72414 A15 1.99706 0.00438 0.00000 0.00506 0.00505 2.00211 A16 0.89680 -0.01243 0.00000 -0.03237 -0.03197 0.86482 A17 1.71803 -0.00098 0.00000 -0.00108 -0.00128 1.71675 A18 2.27677 0.00373 0.00000 0.01102 0.01081 2.28758 A19 2.25625 -0.01272 0.00000 -0.00956 -0.00983 2.24642 A20 2.00651 0.01257 0.00000 0.00673 0.00683 2.01334 A21 2.01145 0.00075 0.00000 0.00538 0.00535 2.01680 A22 2.14250 0.02456 0.00000 0.00499 0.00525 2.14776 A23 2.05950 -0.01150 0.00000 -0.00217 -0.00227 2.05723 A24 2.05744 -0.01228 0.00000 -0.00204 -0.00220 2.05524 A25 1.13271 -0.01034 0.00000 0.02128 0.02135 1.15407 A26 1.69885 -0.00386 0.00000 -0.00090 -0.00052 1.69833 A27 2.21172 0.00875 0.00000 -0.00324 -0.00359 2.20813 A28 2.25635 -0.01209 0.00000 -0.01439 -0.01461 2.24174 A29 1.98524 0.01182 0.00000 0.01041 0.01044 1.99567 A30 1.99684 0.00090 0.00000 -0.00319 -0.00329 1.99355 D1 1.23051 -0.01005 0.00000 0.01160 0.01164 1.24215 D2 -1.83923 -0.00853 0.00000 0.01855 0.01853 -1.82070 D3 -2.83716 -0.00940 0.00000 -0.00075 -0.00053 -2.83769 D4 0.37629 -0.00788 0.00000 0.00620 0.00636 0.38265 D5 -0.10618 -0.00048 0.00000 -0.01257 -0.01245 -0.11863 D6 3.10726 0.00104 0.00000 -0.00562 -0.00556 3.10171 D7 3.11967 0.00067 0.00000 0.00188 0.00193 3.12160 D8 0.84840 0.01001 0.00000 0.02247 0.02250 0.87090 D9 -1.38593 0.00622 0.00000 0.03047 0.03046 -1.35547 D10 1.57078 -0.00826 0.00000 -0.03892 -0.03888 1.53191 D11 -0.70049 0.00109 0.00000 -0.01833 -0.01831 -0.71880 D12 -2.93482 -0.00270 0.00000 -0.01034 -0.01035 -2.94516 D13 -0.91120 -0.00704 0.00000 -0.01534 -0.01532 -0.92652 D14 3.10071 0.00230 0.00000 0.00525 0.00525 3.10596 D15 0.86639 -0.00149 0.00000 0.01324 0.01321 0.87960 D16 -1.12694 -0.00160 0.00000 0.03219 0.03216 -1.09477 D17 2.72133 0.00791 0.00000 0.03938 0.03935 2.76068 D18 0.07396 0.00032 0.00000 0.00637 0.00651 0.08047 D19 1.94287 -0.00317 0.00000 0.02514 0.02516 1.96803 D20 -0.49205 0.00634 0.00000 0.03233 0.03234 -0.45971 D21 -3.13942 -0.00125 0.00000 -0.00068 -0.00049 -3.13991 D22 -3.11404 -0.00391 0.00000 -0.00680 -0.00690 -3.12094 D23 -0.76703 -0.01364 0.00000 -0.00051 -0.00024 -0.76727 D24 1.56951 -0.00987 0.00000 0.01832 0.01842 1.58793 D25 -1.77767 0.01168 0.00000 -0.00829 -0.00844 -1.78611 D26 0.56934 0.00195 0.00000 -0.00200 -0.00178 0.56757 D27 2.90588 0.00572 0.00000 0.01684 0.01689 2.92277 D28 0.85222 0.00829 0.00000 -0.01003 -0.01037 0.84185 D29 -3.08395 -0.00144 0.00000 -0.00375 -0.00371 -3.08766 D30 -0.74742 0.00233 0.00000 0.01509 0.01495 -0.73246 D31 0.98509 0.00118 0.00000 -0.02977 -0.02986 0.95523 D32 -1.91897 -0.00077 0.00000 -0.03328 -0.03339 -1.95236 D33 -0.16254 0.00274 0.00000 0.00094 0.00074 -0.16180 D34 -3.06660 0.00079 0.00000 -0.00257 -0.00279 -3.06939 D35 3.13114 -0.00267 0.00000 -0.02123 -0.02115 3.10999 D36 0.22708 -0.00462 0.00000 -0.02475 -0.02468 0.20239 D37 -1.16266 0.00687 0.00000 -0.01990 -0.01990 -1.18256 D38 0.20580 -0.00052 0.00000 0.00792 0.00775 0.21355 D39 3.00839 0.00273 0.00000 -0.01824 -0.01839 2.99001 D40 1.74167 0.00891 0.00000 -0.01641 -0.01638 1.72528 D41 3.11013 0.00152 0.00000 0.01141 0.01127 3.12140 D42 -0.37046 0.00477 0.00000 -0.01475 -0.01487 -0.38533 Item Value Threshold Converged? Maximum Force 0.034549 0.000450 NO RMS Force 0.009682 0.000300 NO Maximum Displacement 0.154906 0.001800 NO RMS Displacement 0.044520 0.001200 NO Predicted change in Energy= 8.715381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.336127 2.459788 -0.331534 2 6 0 -4.800686 1.821685 0.808604 3 6 0 -4.124890 2.491089 1.797589 4 6 0 -3.134969 2.078781 -2.151312 5 6 0 -2.479995 2.716835 -1.134344 6 6 0 -2.129950 2.078002 0.079409 7 1 0 -6.070284 1.834689 -0.818308 8 1 0 -4.864780 0.749358 0.869677 9 1 0 -2.417262 3.790310 -1.171843 10 1 0 -2.145868 1.025467 0.311660 11 1 0 -1.490300 2.663931 0.722433 12 1 0 -5.384558 3.517681 -0.532658 13 1 0 -4.124492 1.945062 2.727794 14 1 0 -3.963892 3.550833 1.897696 15 1 0 -3.352430 1.029955 -2.258549 16 1 0 -3.366818 2.691539 -3.007129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412016 0.000000 3 C 2.449743 1.372185 0.000000 4 C 2.881294 3.406144 4.091914 0.000000 5 C 2.977930 3.156256 3.369402 1.367600 0.000000 6 C 3.254875 2.780334 2.665065 2.446668 1.415569 7 H 1.080131 2.063708 3.325407 3.233041 3.710558 8 H 2.142579 1.075976 2.107625 3.726390 3.684327 9 H 3.316049 3.671289 3.663535 2.098522 1.075960 10 H 3.556505 2.815843 2.876205 2.855526 2.250177 11 H 3.992857 3.416937 2.850771 3.362402 2.104737 12 H 1.077930 2.239708 2.840899 3.122679 3.072436 13 H 3.330539 2.038565 1.078622 4.980232 4.268034 14 H 2.835997 2.208234 1.076569 4.387314 3.477179 15 H 3.113336 3.483061 4.379938 1.076488 2.206931 16 H 3.330270 4.168027 4.868282 1.077798 2.072298 6 7 8 9 10 6 C 0.000000 7 H 4.048621 0.000000 8 H 3.141514 2.341041 0.000000 9 H 2.140135 4.158607 4.405171 0.000000 10 H 1.077972 4.163257 2.789283 3.149411 0.000000 11 H 1.079789 4.902833 3.882574 2.390872 1.811924 12 H 3.611063 1.839640 3.146477 3.047577 4.172902 13 H 3.318104 4.046372 2.330308 4.639691 3.255504 14 H 2.973003 3.841708 3.117160 3.445502 3.492591 15 H 2.838822 3.179405 3.485933 3.110471 2.839329 16 H 3.381271 3.582438 4.587546 2.340349 3.909077 11 12 13 14 15 11 H 0.000000 12 H 4.179639 0.000000 13 H 3.387803 3.832941 0.000000 14 H 2.878627 2.815318 1.814760 0.000000 15 H 3.876037 3.646508 5.128071 4.899295 0.000000 16 H 4.175131 3.297998 5.832721 5.015197 1.822482 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 -0.771398 1.467733 0.255062 2 6 0 -1.433376 0.407293 -0.401474 3 6 0 -1.856012 -0.728781 0.241649 4 6 0 1.957464 0.678773 -0.227343 5 6 0 1.499143 -0.454691 0.385461 6 6 0 0.672404 -1.402932 -0.263522 7 1 0 -0.796170 2.369183 -0.339461 8 1 0 -1.549023 0.462348 -1.469799 9 1 0 1.594534 -0.521868 1.455077 10 1 0 0.442484 -1.484337 -1.313538 11 1 0 0.513801 -2.312406 0.296519 12 1 0 -0.603130 1.584766 1.313326 13 1 0 -2.641083 -1.231915 -0.300519 14 1 0 -1.819964 -0.953924 1.293795 15 1 0 1.896014 0.954269 -1.266166 16 1 0 2.553193 1.329506 0.391771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7995137 2.5669982 1.9013678 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 215.0353465954 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= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999261 -0.002480 -0.000440 0.038342 Ang= -4.40 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=4723574. 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) = -231.535468466 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003634476 -0.046025631 0.015614827 2 6 -0.021931938 0.052293344 -0.049377999 3 6 0.017976123 -0.017801445 0.001280789 4 6 -0.017212791 0.023827904 0.004652228 5 6 -0.011330681 -0.041989798 0.028058899 6 6 0.011276989 0.032955513 0.015430532 7 1 0.004558097 0.008172650 -0.012912471 8 1 -0.007975087 0.003125953 0.003517886 9 1 0.008748253 -0.003059290 -0.002464497 10 1 -0.002551706 0.004633723 -0.013593681 11 1 -0.000839533 -0.006555329 0.001957052 12 1 0.005383078 -0.005640594 0.008983014 13 1 0.022238795 0.002297800 0.001966284 14 1 -0.007461875 -0.003642886 -0.010638303 15 1 0.007717125 0.003508699 0.008884860 16 1 -0.004960372 -0.006100613 -0.001359419 ------------------------------------------------------------------- Cartesian Forces: Max 0.052293344 RMS 0.017923916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036032928 RMS 0.009495636 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 --- 0.00481 0.00872 0.01031 0.01618 0.02183 Eigenvalues --- 0.02206 0.02249 0.02428 0.02567 0.02738 Eigenvalues --- 0.02942 0.03386 0.03509 0.04219 0.06370 Eigenvalues --- 0.07116 0.09463 0.10386 0.10963 0.11026 Eigenvalues --- 0.11356 0.11977 0.13484 0.13670 0.15571 Eigenvalues --- 0.15949 0.17200 0.21274 0.36029 0.36030 Eigenvalues --- 0.36030 0.36035 0.36058 0.36058 0.36058 Eigenvalues --- 0.36063 0.36367 0.36369 0.41872 0.44646 Eigenvalues --- 0.46606 0.469111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D24 D30 1 0.27717 0.25538 0.25183 0.24923 0.24095 D22 D23 D28 D29 D9 1 0.22744 0.22389 0.21915 0.21560 0.21187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03977 0.00003 -0.00442 0.00481 2 R2 -0.63959 -0.00641 -0.03737 0.00872 3 R3 0.00175 -0.00023 0.00920 0.01031 4 R4 0.00168 0.00025 0.01052 0.01618 5 R5 -0.03962 -0.00033 -0.00820 0.02183 6 R6 0.00009 0.00018 -0.00794 0.02206 7 R7 0.65087 0.12393 -0.00118 0.02249 8 R8 -0.00173 -0.00037 0.00860 0.02428 9 R9 -0.00119 0.00010 -0.00344 0.02567 10 R10 -0.03941 0.00102 0.01052 0.02738 11 R11 -0.00118 0.00014 -0.00231 0.02942 12 R12 -0.00165 -0.00012 0.00392 0.03386 13 R13 0.03373 0.00096 -0.00625 0.03509 14 R14 0.00010 0.00019 -0.00622 0.04219 15 R15 0.00168 0.00019 -0.01224 0.06370 16 R16 0.00178 -0.00018 0.02001 0.07116 17 A1 0.09848 0.00414 0.00698 0.09463 18 A2 -0.00425 -0.00580 -0.00331 0.10386 19 A3 -0.01096 -0.00060 -0.00547 0.10963 20 A4 -0.02275 -0.01209 -0.00048 0.11026 21 A5 0.00167 0.01533 0.00151 0.11356 22 A6 -0.01317 0.00054 -0.00628 0.11977 23 A7 -0.01663 -0.00059 -0.03152 0.13484 24 A8 0.00524 -0.00091 -0.00101 0.13670 25 A9 0.01174 0.00204 0.00155 0.15571 26 A10 -0.07225 0.00866 0.00169 0.15949 27 A11 0.01699 0.01056 -0.00228 0.17200 28 A12 0.00006 -0.00096 0.04776 0.21274 29 A13 0.00883 0.00492 0.00026 0.36029 30 A14 -0.00202 -0.01497 -0.00002 0.36030 31 A15 0.00876 -0.00216 -0.00127 0.36030 32 A16 -0.07341 -0.01793 -0.01347 0.36035 33 A17 0.00222 0.01533 -0.00271 0.36058 34 A18 0.02698 -0.00491 -0.00201 0.36058 35 A19 -0.00260 0.00079 0.00074 0.36058 36 A20 -0.00342 -0.00661 0.00038 0.36063 37 A21 0.01114 0.00557 -0.00025 0.36367 38 A22 -0.00747 0.00002 -0.00366 0.36369 39 A23 0.00377 -0.00089 -0.00266 0.41872 40 A24 0.00639 0.00367 0.03740 0.44646 41 A25 0.09328 0.02319 -0.00657 0.46606 42 A26 0.00420 -0.01522 -0.01646 0.46911 43 A27 -0.02921 0.01124 0.000001000.00000 44 A28 -0.01236 -0.00735 0.000001000.00000 45 A29 0.00222 0.00607 0.000001000.00000 46 A30 -0.01480 -0.00468 0.000001000.00000 47 D1 0.09192 0.09215 0.000001000.00000 48 D2 0.08600 0.08392 0.000001000.00000 49 D3 0.06939 0.08083 0.000001000.00000 50 D4 0.06347 0.07260 0.000001000.00000 51 D5 -0.01017 0.06490 0.000001000.00000 52 D6 -0.01609 0.05668 0.000001000.00000 53 D7 0.00758 0.19206 0.000001000.00000 54 D8 0.04127 0.19761 0.000001000.00000 55 D9 0.07965 0.21187 0.000001000.00000 56 D10 -0.08504 0.18963 0.000001000.00000 57 D11 -0.05135 0.19518 0.000001000.00000 58 D12 -0.01297 0.20944 0.000001000.00000 59 D13 -0.03142 0.18040 0.000001000.00000 60 D14 0.00227 0.18595 0.000001000.00000 61 D15 0.04065 0.20022 0.000001000.00000 62 D16 0.07397 0.07083 0.000001000.00000 63 D17 0.05294 0.07502 0.000001000.00000 64 D18 -0.01585 0.05609 0.000001000.00000 65 D19 0.07962 0.07894 0.000001000.00000 66 D20 0.05859 0.08313 0.000001000.00000 67 D21 -0.01019 0.06420 0.000001000.00000 68 D22 -0.00130 0.22744 0.000001000.00000 69 D23 0.03961 0.22389 0.000001000.00000 70 D24 0.09076 0.24923 0.000001000.00000 71 D25 -0.08489 0.25538 0.000001000.00000 72 D26 -0.04398 0.25183 0.000001000.00000 73 D27 0.00717 0.27717 0.000001000.00000 74 D28 -0.04197 0.21915 0.000001000.00000 75 D29 -0.00107 0.21560 0.000001000.00000 76 D30 0.05009 0.24095 0.000001000.00000 77 D31 -0.06802 0.07849 0.000001000.00000 78 D32 -0.08242 0.06403 0.000001000.00000 79 D33 0.02037 0.07457 0.000001000.00000 80 D34 0.00597 0.06011 0.000001000.00000 81 D35 -0.03048 0.07663 0.000001000.00000 82 D36 -0.04488 0.06217 0.000001000.00000 83 D37 -0.09136 0.05293 0.000001000.00000 84 D38 0.00432 0.05635 0.000001000.00000 85 D39 -0.08242 0.03569 0.000001000.00000 86 D40 -0.07730 0.06680 0.000001000.00000 87 D41 0.01838 0.07023 0.000001000.00000 88 D42 -0.06836 0.04956 0.000001000.00000 RFO step: Lambda0=7.433931758D-03 Lambda=-5.36847836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.11945499 RMS(Int)= 0.02403186 Iteration 2 RMS(Cart)= 0.02353946 RMS(Int)= 0.00177474 Iteration 3 RMS(Cart)= 0.00055221 RMS(Int)= 0.00169831 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00169831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66832 -0.03021 0.00000 -0.03772 -0.03446 2.63386 R2 6.15082 -0.00489 0.00000 -0.02940 -0.03147 6.11935 R3 2.04115 -0.00201 0.00000 -0.00267 -0.00267 2.03848 R4 2.03699 -0.00745 0.00000 -0.01064 -0.01064 2.02635 R5 2.59305 0.02490 0.00000 0.02889 0.03124 2.62429 R6 2.03330 -0.00244 0.00000 -0.00350 -0.00350 2.02980 R7 7.73260 -0.03603 0.00000 -0.21162 -0.21393 7.51867 R8 2.03830 0.00054 0.00000 0.00098 0.00098 2.03928 R9 2.03442 -0.00569 0.00000 -0.00805 -0.00805 2.02637 R10 2.58439 0.01231 0.00000 0.01246 0.01522 2.59961 R11 2.03427 -0.00586 0.00000 -0.00833 -0.00833 2.02594 R12 2.03674 -0.00132 0.00000 -0.00184 -0.00184 2.03490 R13 2.67504 -0.00841 0.00000 -0.01337 -0.01031 2.66473 R14 2.03327 -0.00246 0.00000 -0.00356 -0.00356 2.02971 R15 2.03707 -0.00742 0.00000 -0.01057 -0.01057 2.02650 R16 2.04051 -0.00289 0.00000 -0.00393 -0.00393 2.03658 A1 1.01398 -0.00983 0.00000 -0.04849 -0.04576 0.96822 A2 1.93917 0.01440 0.00000 0.05205 0.05005 1.98922 A3 2.22838 -0.01114 0.00000 -0.03789 -0.03746 2.19091 A4 2.28967 0.00803 0.00000 0.00428 0.00374 2.29341 A5 1.75476 -0.00677 0.00000 -0.00414 -0.00500 1.74976 A6 2.04131 -0.00062 0.00000 0.00002 0.00061 2.04192 A7 2.15108 0.02334 0.00000 0.05111 0.05257 2.20365 A8 2.06419 -0.01221 0.00000 -0.02811 -0.02886 2.03533 A9 2.06532 -0.01119 0.00000 -0.02382 -0.02448 2.04084 A10 0.89495 -0.00557 0.00000 0.01453 0.01814 0.91309 A11 1.95497 0.01021 0.00000 0.05106 0.05131 2.00628 A12 2.24067 -0.01263 0.00000 -0.04604 -0.04655 2.19412 A13 2.46732 -0.00284 0.00000 -0.01113 -0.01373 2.45359 A14 1.72414 -0.00316 0.00000 -0.03209 -0.03347 1.69068 A15 2.00211 0.00424 0.00000 0.00865 0.00812 2.01024 A16 0.86482 -0.01039 0.00000 -0.03641 -0.03327 0.83155 A17 1.71675 -0.00079 0.00000 0.00530 0.00499 1.72175 A18 2.28758 0.00276 0.00000 0.00140 -0.00005 2.28753 A19 2.24642 -0.01167 0.00000 -0.03934 -0.03774 2.20868 A20 2.01334 0.01131 0.00000 0.02931 0.02703 2.04037 A21 2.01680 0.00073 0.00000 0.01030 0.01086 2.02766 A22 2.14776 0.02173 0.00000 0.03955 0.04372 2.19148 A23 2.05723 -0.01005 0.00000 -0.01808 -0.02039 2.03684 A24 2.05524 -0.01089 0.00000 -0.01751 -0.01924 2.03600 A25 1.15407 -0.01029 0.00000 -0.02527 -0.01992 1.13415 A26 1.69833 -0.00430 0.00000 -0.02427 -0.02744 1.67089 A27 2.20813 0.01006 0.00000 0.03988 0.03864 2.24678 A28 2.24174 -0.01116 0.00000 -0.05168 -0.05199 2.18975 A29 1.99567 0.01082 0.00000 0.04712 0.04497 2.04064 A30 1.99355 0.00085 0.00000 0.00324 0.00483 1.99838 D1 1.24215 -0.01124 0.00000 0.02688 0.02978 1.27193 D2 -1.82070 -0.00960 0.00000 0.04048 0.04222 -1.77848 D3 -2.83769 -0.00903 0.00000 0.00539 0.00691 -2.83078 D4 0.38265 -0.00740 0.00000 0.01900 0.01934 0.40200 D5 -0.11863 -0.00097 0.00000 0.04744 0.04746 -0.07117 D6 3.10171 0.00066 0.00000 0.06104 0.05990 -3.12158 D7 3.12160 0.00059 0.00000 0.19652 0.19590 -2.96568 D8 0.87090 0.00900 0.00000 0.23774 0.23654 1.10744 D9 -1.35547 0.00486 0.00000 0.22896 0.23000 -1.12547 D10 1.53191 -0.00709 0.00000 0.16496 0.16383 1.69573 D11 -0.71880 0.00132 0.00000 0.20618 0.20447 -0.51433 D12 -2.94516 -0.00282 0.00000 0.19740 0.19792 -2.74724 D13 -0.92652 -0.00599 0.00000 0.16574 0.16562 -0.76090 D14 3.10596 0.00242 0.00000 0.20695 0.20626 -2.97096 D15 0.87960 -0.00172 0.00000 0.19817 0.19972 1.07931 D16 -1.09477 -0.00245 0.00000 0.07489 0.07398 -1.02079 D17 2.76068 0.00732 0.00000 0.13274 0.13109 2.89177 D18 0.08047 0.00052 0.00000 0.09127 0.09137 0.17184 D19 1.96803 -0.00412 0.00000 0.06110 0.06134 2.02936 D20 -0.45971 0.00564 0.00000 0.11895 0.11845 -0.34126 D21 -3.13991 -0.00115 0.00000 0.07747 0.07873 -3.06119 D22 -3.12094 -0.00336 0.00000 0.20951 0.20849 -2.91246 D23 -0.76727 -0.01294 0.00000 0.16974 0.16851 -0.59876 D24 1.58793 -0.00981 0.00000 0.19616 0.19421 1.78214 D25 -1.78611 0.01158 0.00000 0.34349 0.34400 -1.44211 D26 0.56757 0.00201 0.00000 0.30372 0.30402 0.87159 D27 2.92277 0.00514 0.00000 0.33013 0.32973 -3.03069 D28 0.84185 0.00819 0.00000 0.25071 0.25065 1.09250 D29 -3.08766 -0.00138 0.00000 0.21094 0.21068 -2.87699 D30 -0.73246 0.00175 0.00000 0.23735 0.23638 -0.49609 D31 0.95523 0.00339 0.00000 0.07691 0.08059 1.03583 D32 -1.95236 0.00110 0.00000 0.05977 0.06191 -1.89045 D33 -0.16180 0.00281 0.00000 0.06202 0.06303 -0.09876 D34 -3.06939 0.00052 0.00000 0.04488 0.04435 -3.02504 D35 3.10999 -0.00105 0.00000 0.05781 0.06025 -3.11295 D36 0.20239 -0.00333 0.00000 0.04067 0.04156 0.24396 D37 -1.18256 0.00811 0.00000 0.09465 0.09361 -1.08895 D38 0.21355 -0.00045 0.00000 0.06865 0.06995 0.28350 D39 2.99001 0.00214 0.00000 0.06797 0.06610 3.05611 D40 1.72528 0.01049 0.00000 0.11169 0.11214 1.83742 D41 3.12140 0.00193 0.00000 0.08569 0.08848 -3.07331 D42 -0.38533 0.00453 0.00000 0.08501 0.08463 -0.30070 Item Value Threshold Converged? Maximum Force 0.036033 0.000450 NO RMS Force 0.009496 0.000300 NO Maximum Displacement 0.346873 0.001800 NO RMS Displacement 0.129699 0.001200 NO Predicted change in Energy=-2.088001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.332310 2.331835 -0.390654 2 6 0 -4.769036 1.847174 0.788519 3 6 0 -4.090539 2.594396 1.742372 4 6 0 -3.203345 2.193043 -2.115336 5 6 0 -2.496301 2.699591 -1.049543 6 6 0 -2.152884 1.988891 0.118957 7 1 0 -6.059346 1.669439 -0.833687 8 1 0 -4.795261 0.783066 0.932475 9 1 0 -2.359722 3.764626 -1.023373 10 1 0 -2.176257 0.922322 0.227949 11 1 0 -1.525688 2.497418 0.832740 12 1 0 -5.368166 3.361821 -0.686740 13 1 0 -3.940934 2.097065 2.688325 14 1 0 -4.035385 3.664758 1.775960 15 1 0 -3.517205 1.176559 -2.248036 16 1 0 -3.364920 2.853000 -2.950742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393779 0.000000 3 C 2.482082 1.388717 0.000000 4 C 2.743407 3.317135 3.978707 0.000000 5 C 2.934676 3.044734 3.216744 1.375652 0.000000 6 C 3.238219 2.704191 2.599350 2.477340 1.410114 7 H 1.078717 2.080395 3.371621 3.173882 3.715252 8 H 2.106604 1.074122 2.105584 3.716367 3.589802 9 H 3.359985 3.572725 3.466195 2.091401 1.074076 10 H 3.511419 2.809287 2.958679 2.856681 2.212035 11 H 4.001809 3.308183 2.723103 3.405632 2.127428 12 H 1.072298 2.197612 2.849887 2.844886 2.969475 13 H 3.386909 2.087453 1.079142 4.860906 4.052364 14 H 2.855331 2.194743 1.072308 4.242691 3.359135 15 H 2.842382 3.352234 4.273444 1.072080 2.190492 16 H 3.270517 4.118895 4.755913 1.076825 2.095851 6 7 8 9 10 6 C 0.000000 7 H 4.033612 0.000000 8 H 3.016287 2.345826 0.000000 9 H 2.121540 4.255938 4.318205 0.000000 10 H 1.072379 4.094342 2.715682 3.110974 0.000000 11 H 1.077710 4.900672 3.693109 2.397204 1.808297 12 H 3.587774 1.833979 3.098396 3.053900 4.120205 13 H 3.132168 4.132203 2.353609 4.365512 3.247700 14 H 3.016289 3.858494 3.097262 3.264060 3.657000 15 H 2.850247 2.950558 3.450205 3.088310 2.827239 16 H 3.411563 3.625282 4.627081 2.357167 3.904422 11 12 13 14 15 11 H 0.000000 12 H 4.221450 0.000000 13 H 3.071952 3.876553 0.000000 14 H 2.924196 2.816553 1.816313 0.000000 15 H 3.898973 3.261759 5.039299 4.759431 0.000000 16 H 4.221842 3.065549 5.718592 4.842539 1.824127 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 -0.682653 1.515777 0.141871 2 6 0 -1.385965 0.425831 -0.368023 3 6 0 -1.798770 -0.691847 0.345364 4 6 0 1.912859 0.665228 -0.115359 5 6 0 1.413710 -0.526647 0.356556 6 6 0 0.593618 -1.416424 -0.367438 7 1 0 -0.723124 2.394479 -0.482529 8 1 0 -1.554712 0.415588 -1.428758 9 1 0 1.498913 -0.701128 1.412935 10 1 0 0.455747 -1.410058 -1.430898 11 1 0 0.347586 -2.351009 0.109508 12 1 0 -0.420495 1.661878 1.171313 13 1 0 -2.529513 -1.307610 -0.156032 14 1 0 -1.763582 -0.802152 1.411403 15 1 0 1.823136 1.044171 -1.114212 16 1 0 2.549255 1.224331 0.549439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6919339 2.7618499 1.9833872 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 217.2499339209 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= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.002724 -0.002242 0.013245 Ang= -1.57 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=4723804. 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) = -231.553792611 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223362 -0.021254095 0.013958179 2 6 -0.018712709 0.031286591 -0.026044003 3 6 0.013974333 -0.026626999 -0.016754408 4 6 -0.008879202 0.014214176 0.021122084 5 6 -0.006710362 -0.029259910 0.012688665 6 6 0.002143427 0.033133626 0.011350552 7 1 0.006546126 0.003968620 -0.011036018 8 1 -0.006483236 0.000175824 0.004862797 9 1 0.008003498 -0.000529691 -0.002676069 10 1 -0.005776034 0.001149240 -0.006120969 11 1 0.002032722 -0.004020735 -0.003132721 12 1 -0.000454831 -0.000366119 0.008234948 13 1 0.012922642 0.003193064 -0.003052078 14 1 -0.001615178 -0.000934436 -0.008472182 15 1 0.009415018 -0.001116718 0.003948314 16 1 -0.006629575 -0.003012437 0.001122908 ------------------------------------------------------------------- Cartesian Forces: Max 0.033133626 RMS 0.012722134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035380608 RMS 0.006526833 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 --- 0.00610 0.00863 0.01095 0.01821 0.02173 Eigenvalues --- 0.02195 0.02198 0.02403 0.02546 0.02767 Eigenvalues --- 0.02961 0.03301 0.03531 0.04084 0.06068 Eigenvalues --- 0.07264 0.09207 0.10406 0.10632 0.11176 Eigenvalues --- 0.11340 0.12184 0.13498 0.13762 0.15675 Eigenvalues --- 0.15947 0.17392 0.21394 0.36029 0.36030 Eigenvalues --- 0.36030 0.36040 0.36058 0.36058 0.36058 Eigenvalues --- 0.36080 0.36367 0.36377 0.41737 0.44586 Eigenvalues --- 0.46658 0.469811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 R7 D26 D25 D30 1 0.41018 -0.40512 0.35577 0.30867 0.26857 D24 D29 D12 D23 D28 1 0.22941 0.21417 0.19103 0.17500 0.16707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03886 -0.00408 0.01435 0.00610 2 R2 -0.63809 -0.05494 -0.03156 0.00863 3 R3 0.00185 -0.00244 -0.01659 0.01095 4 R4 0.00211 0.00174 -0.01165 0.01821 5 R5 -0.04392 -0.01207 0.00998 0.02173 6 R6 0.00024 0.00361 -0.00442 0.02195 7 R7 0.65814 -0.40512 0.00003 0.02198 8 R8 -0.00176 -0.00499 0.00303 0.02403 9 R9 -0.00086 0.00308 -0.00140 0.02546 10 R10 -0.03746 -0.00205 0.00841 0.02767 11 R11 -0.00084 0.00119 -0.00648 0.02961 12 R12 -0.00157 -0.00218 0.00375 0.03301 13 R13 0.03776 -0.01359 0.00079 0.03531 14 R14 0.00024 0.00312 0.00181 0.04084 15 R15 0.00210 0.00392 -0.01430 0.06068 16 R16 0.00194 -0.00263 0.00679 0.07264 17 A1 0.09903 -0.07382 0.00749 0.09207 18 A2 -0.00671 -0.03014 0.00261 0.10406 19 A3 -0.00602 0.01346 -0.00559 0.10632 20 A4 -0.02145 0.01536 0.00673 0.11176 21 A5 0.00106 0.03009 -0.00599 0.11340 22 A6 -0.01264 0.01660 -0.00093 0.12184 23 A7 -0.00854 -0.02158 -0.01896 0.13498 24 A8 0.00188 0.01900 -0.00596 0.13762 25 A9 0.00708 0.00076 0.00217 0.15675 26 A10 -0.07370 0.05534 -0.00125 0.15947 27 A11 0.00878 0.04664 -0.00395 0.17392 28 A12 0.00431 -0.02982 0.02214 0.21394 29 A13 0.01123 -0.02694 -0.00007 0.36029 30 A14 -0.00005 -0.03194 0.00156 0.36030 31 A15 0.01002 -0.00599 0.00085 0.36030 32 A16 -0.07016 -0.00279 -0.00534 0.36040 33 A17 0.00046 0.00695 -0.00167 0.36058 34 A18 0.02420 0.01200 -0.00061 0.36058 35 A19 -0.00160 0.03548 -0.00061 0.36058 36 A20 -0.00420 -0.05520 -0.00163 0.36080 37 A21 0.01082 0.01769 -0.00010 0.36367 38 A22 -0.01758 0.01537 0.00064 0.36377 39 A23 0.00879 -0.00981 -0.01199 0.41737 40 A24 0.01054 -0.00934 0.01709 0.44586 41 A25 0.08864 0.02340 0.00512 0.46658 42 A26 0.00754 -0.05914 -0.00634 0.46981 43 A27 -0.02954 0.04062 0.000001000.00000 44 A28 -0.01012 -0.00858 0.000001000.00000 45 A29 0.00236 0.01637 0.000001000.00000 46 A30 -0.01638 -0.00547 0.000001000.00000 47 D1 0.08298 -0.03151 0.000001000.00000 48 D2 0.07694 -0.00717 0.000001000.00000 49 D3 0.06659 -0.00148 0.000001000.00000 50 D4 0.06055 0.02286 0.000001000.00000 51 D5 -0.01224 0.00076 0.000001000.00000 52 D6 -0.01829 0.02510 0.000001000.00000 53 D7 -0.00518 0.04673 0.000001000.00000 54 D8 0.02969 0.03161 0.000001000.00000 55 D9 0.06801 0.07394 0.000001000.00000 56 D10 -0.09300 0.16383 0.000001000.00000 57 D11 -0.05813 0.14870 0.000001000.00000 58 D12 -0.01982 0.19103 0.000001000.00000 59 D13 -0.04130 0.06257 0.000001000.00000 60 D14 -0.00643 0.04745 0.000001000.00000 61 D15 0.03188 0.08978 0.000001000.00000 62 D16 0.06469 0.02610 0.000001000.00000 63 D17 0.04656 0.09673 0.000001000.00000 64 D18 -0.01983 0.06611 0.000001000.00000 65 D19 0.07050 0.00253 0.000001000.00000 66 D20 0.05238 0.07316 0.000001000.00000 67 D21 -0.01402 0.04254 0.000001000.00000 68 D22 -0.00814 0.12790 0.000001000.00000 69 D23 0.03322 0.17500 0.000001000.00000 70 D24 0.08027 0.22941 0.000001000.00000 71 D25 -0.09819 0.30867 0.000001000.00000 72 D26 -0.05682 0.35577 0.000001000.00000 73 D27 -0.00977 0.41018 0.000001000.00000 74 D28 -0.05104 0.16707 0.000001000.00000 75 D29 -0.00967 0.21417 0.000001000.00000 76 D30 0.03737 0.26857 0.000001000.00000 77 D31 -0.06909 -0.02834 0.000001000.00000 78 D32 -0.08053 -0.00562 0.000001000.00000 79 D33 0.01510 0.01031 0.000001000.00000 80 D34 0.00366 0.03303 0.000001000.00000 81 D35 -0.03485 0.02967 0.000001000.00000 82 D36 -0.04629 0.05238 0.000001000.00000 83 D37 -0.08849 0.11330 0.000001000.00000 84 D38 0.00086 0.05649 0.000001000.00000 85 D39 -0.08114 0.06343 0.000001000.00000 86 D40 -0.07725 0.09054 0.000001000.00000 87 D41 0.01211 0.03373 0.000001000.00000 88 D42 -0.06989 0.04067 0.000001000.00000 RFO step: Lambda0=1.772229801D-02 Lambda=-4.07785706D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.09710823 RMS(Int)= 0.06672210 Iteration 2 RMS(Cart)= 0.06297223 RMS(Int)= 0.01085349 Iteration 3 RMS(Cart)= 0.01067096 RMS(Int)= 0.00183712 Iteration 4 RMS(Cart)= 0.00009903 RMS(Int)= 0.00183492 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00183492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63386 -0.01734 0.00000 -0.03358 -0.03042 2.60344 R2 6.11935 -0.00233 0.00000 0.05387 0.05058 6.16993 R3 2.03848 -0.00232 0.00000 -0.00131 -0.00131 2.03717 R4 2.02635 -0.00261 0.00000 -0.00959 -0.00959 2.01676 R5 2.62429 0.00351 0.00000 0.02333 0.02626 2.65056 R6 2.02980 0.00064 0.00000 -0.00415 -0.00415 2.02565 R7 7.51867 -0.03538 0.00000 -0.07351 -0.07500 7.44367 R8 2.03928 -0.00236 0.00000 0.00263 0.00263 2.04191 R9 2.02637 -0.00128 0.00000 -0.00774 -0.00774 2.01863 R10 2.59961 0.00528 0.00000 0.00523 0.00804 2.60764 R11 2.02594 -0.00219 0.00000 -0.00741 -0.00741 2.01853 R12 2.03490 -0.00172 0.00000 -0.00075 -0.00075 2.03415 R13 2.66473 -0.01222 0.00000 -0.01243 -0.00941 2.65532 R14 2.02971 0.00043 0.00000 -0.00405 -0.00405 2.02566 R15 2.02650 -0.00164 0.00000 -0.01014 -0.01014 2.01636 R16 2.03658 -0.00279 0.00000 -0.00235 -0.00235 2.03423 A1 0.96822 -0.00644 0.00000 0.00973 0.01340 0.98162 A2 1.98922 0.00711 0.00000 0.10156 0.10066 2.08988 A3 2.19091 -0.00500 0.00000 -0.04579 -0.04695 2.14396 A4 2.29341 0.00472 0.00000 0.00004 -0.00411 2.28930 A5 1.74976 -0.00362 0.00000 -0.05926 -0.06240 1.68736 A6 2.04192 -0.00043 0.00000 -0.02402 -0.02671 2.01521 A7 2.20365 0.01164 0.00000 0.06864 0.07136 2.27501 A8 2.03533 -0.00445 0.00000 -0.03893 -0.04014 1.99520 A9 2.04084 -0.00729 0.00000 -0.03044 -0.03184 2.00900 A10 0.91309 0.00033 0.00000 -0.04266 -0.03802 0.87507 A11 2.00628 0.00518 0.00000 -0.01143 -0.01392 1.99236 A12 2.19412 -0.00904 0.00000 -0.02020 -0.01940 2.17472 A13 2.45359 -0.00310 0.00000 0.00402 0.00123 2.45483 A14 1.69068 -0.00457 0.00000 0.01309 0.01175 1.70242 A15 2.01024 0.00488 0.00000 0.02374 0.02393 2.03416 A16 0.83155 -0.00430 0.00000 -0.01025 -0.00335 0.82820 A17 1.72175 -0.00146 0.00000 -0.02112 -0.02243 1.69932 A18 2.28753 0.00192 0.00000 -0.00997 -0.01250 2.27504 A19 2.20868 -0.00572 0.00000 -0.08414 -0.08338 2.12529 A20 2.04037 0.00471 0.00000 0.10408 0.10296 2.14333 A21 2.02766 0.00113 0.00000 -0.01685 -0.01695 2.01071 A22 2.19148 0.01155 0.00000 0.00753 0.01077 2.20225 A23 2.03684 -0.00433 0.00000 0.00363 0.00201 2.03886 A24 2.03600 -0.00687 0.00000 -0.00770 -0.00925 2.02675 A25 1.13415 -0.00284 0.00000 -0.08706 -0.08557 1.04858 A26 1.67089 -0.00679 0.00000 0.04949 0.04746 1.71835 A27 2.24678 0.00760 0.00000 -0.00625 -0.00663 2.24015 A28 2.18975 -0.00921 0.00000 -0.04997 -0.04793 2.14182 A29 2.04064 0.00683 0.00000 0.03176 0.02990 2.07054 A30 1.99838 0.00206 0.00000 0.02055 0.02031 2.01868 D1 1.27193 -0.01038 0.00000 -0.10612 -0.10606 1.16587 D2 -1.77848 -0.00858 0.00000 -0.09409 -0.09535 -1.87383 D3 -2.83078 -0.00880 0.00000 -0.15914 -0.15715 -2.98793 D4 0.40200 -0.00700 0.00000 -0.14711 -0.14643 0.25556 D5 -0.07117 -0.00353 0.00000 -0.06544 -0.06566 -0.13683 D6 -3.12158 -0.00174 0.00000 -0.05341 -0.05495 3.10666 D7 -2.96568 -0.00464 0.00000 -0.13280 -0.13318 -3.09886 D8 1.10744 0.00165 0.00000 -0.07077 -0.07021 1.03723 D9 -1.12547 0.00030 0.00000 -0.15082 -0.15025 -1.27572 D10 1.69573 -0.00667 0.00000 -0.29138 -0.29194 1.40380 D11 -0.51433 -0.00038 0.00000 -0.22935 -0.22897 -0.74330 D12 -2.74724 -0.00173 0.00000 -0.30939 -0.30901 -3.05625 D13 -0.76090 -0.00645 0.00000 -0.14987 -0.15032 -0.91122 D14 -2.97096 -0.00016 0.00000 -0.08785 -0.08736 -3.05832 D15 1.07931 -0.00151 0.00000 -0.16789 -0.16740 0.91191 D16 -1.02079 -0.00246 0.00000 -0.04206 -0.04488 -1.06567 D17 2.89177 0.00477 0.00000 -0.05979 -0.06285 2.82892 D18 0.17184 0.00040 0.00000 -0.04383 -0.04395 0.12790 D19 2.02936 -0.00413 0.00000 -0.05449 -0.05599 1.97338 D20 -0.34126 0.00311 0.00000 -0.07223 -0.07396 -0.41522 D21 -3.06119 -0.00127 0.00000 -0.05626 -0.05506 -3.11624 D22 -2.91246 -0.00647 0.00000 -0.28656 -0.28631 3.08442 D23 -0.59876 -0.01070 0.00000 -0.38252 -0.38320 -0.98196 D24 1.78214 -0.00862 0.00000 -0.45334 -0.45474 1.32741 D25 -1.44211 0.00614 0.00000 -0.36638 -0.36444 -1.80655 D26 0.87159 0.00191 0.00000 -0.46235 -0.46134 0.41025 D27 -3.03069 0.00399 0.00000 -0.53316 -0.53287 2.71962 D28 1.09250 0.00182 0.00000 -0.26855 -0.26782 0.82468 D29 -2.87699 -0.00241 0.00000 -0.36451 -0.36472 3.04148 D30 -0.49609 -0.00033 0.00000 -0.43533 -0.43625 -0.93234 D31 1.03583 -0.00215 0.00000 -0.02163 -0.01966 1.01616 D32 -1.89045 -0.00310 0.00000 -0.04012 -0.03955 -1.93001 D33 -0.09876 -0.00187 0.00000 -0.08379 -0.08352 -0.18228 D34 -3.02504 -0.00282 0.00000 -0.10228 -0.10341 -3.12845 D35 -3.11295 -0.00323 0.00000 -0.11424 -0.11206 3.05818 D36 0.24396 -0.00418 0.00000 -0.13273 -0.13195 0.11201 D37 -1.08895 0.00490 0.00000 -0.09379 -0.09588 -1.18483 D38 0.28350 -0.00106 0.00000 -0.06621 -0.06645 0.21705 D39 3.05611 -0.00137 0.00000 -0.05281 -0.05380 3.00231 D40 1.83742 0.00613 0.00000 -0.07406 -0.07489 1.76253 D41 -3.07331 0.00017 0.00000 -0.04649 -0.04546 -3.11877 D42 -0.30070 -0.00014 0.00000 -0.03309 -0.03282 -0.33352 Item Value Threshold Converged? Maximum Force 0.035381 0.000450 NO RMS Force 0.006527 0.000300 NO Maximum Displacement 0.467545 0.001800 NO RMS Displacement 0.149363 0.001200 NO Predicted change in Energy=-1.173193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.317413 2.431798 -0.413984 2 6 0 -4.794961 1.887561 0.738779 3 6 0 -4.039959 2.480087 1.761623 4 6 0 -3.230564 2.093458 -2.073904 5 6 0 -2.562134 2.711438 -1.036870 6 6 0 -2.118325 2.097575 0.146602 7 1 0 -5.996146 1.852603 -1.018951 8 1 0 -4.917220 0.825764 0.820414 9 1 0 -2.524996 3.782565 -1.055601 10 1 0 -2.090793 1.038262 0.271548 11 1 0 -1.495356 2.662583 0.818506 12 1 0 -5.298627 3.478808 -0.619861 13 1 0 -4.019447 1.913112 2.681225 14 1 0 -3.842990 3.526931 1.841649 15 1 0 -3.326035 1.030928 -2.127542 16 1 0 -3.612335 2.631530 -2.924448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377684 0.000000 3 C 2.523388 1.402614 0.000000 4 C 2.687889 3.225045 3.939019 0.000000 5 C 2.838618 2.969380 3.173177 1.379905 0.000000 6 C 3.264985 2.749392 2.539151 2.483493 1.405133 7 H 1.078021 2.129245 3.457167 2.969744 3.539825 8 H 2.064761 1.071926 2.095769 3.581750 3.542838 9 H 3.167624 3.458841 3.453739 2.094720 1.071935 10 H 3.580918 2.872653 2.845774 2.813123 2.175692 11 H 4.022489 3.390340 2.719885 3.420656 2.140753 12 H 1.067225 2.152126 2.872831 2.882762 2.872481 13 H 3.396185 2.091691 1.080532 4.823496 4.072507 14 H 2.908800 2.193195 1.068215 4.214435 3.254457 15 H 2.977299 3.332771 4.211337 1.068158 2.144113 16 H 3.041318 3.920628 4.707979 1.076427 2.161541 6 7 8 9 10 6 C 0.000000 7 H 4.056602 0.000000 8 H 3.147275 2.366800 0.000000 9 H 2.109470 3.971773 4.240854 0.000000 10 H 1.067011 4.192890 2.887058 3.079132 0.000000 11 H 1.076467 4.928431 3.883692 2.413876 1.814422 12 H 3.550998 1.813932 3.042779 2.824034 4.128083 13 H 3.173737 4.195511 2.334725 4.437579 3.208054 14 H 2.809041 3.952529 3.081103 3.193198 3.424746 15 H 2.787118 3.005598 3.356249 3.059776 2.698427 16 H 3.456663 3.149635 4.357466 2.449445 3.881749 11 12 13 14 15 11 H 0.000000 12 H 4.147288 0.000000 13 H 3.225285 3.871031 0.000000 14 H 2.702833 2.860109 1.827687 0.000000 15 H 3.833130 3.486594 4.937946 4.717176 0.000000 16 H 4.300264 2.978688 5.666166 4.854959 1.810787 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 -0.601254 1.533025 0.222463 2 6 0 -1.335188 0.513948 -0.343959 3 6 0 -1.812014 -0.680906 0.214866 4 6 0 1.885632 0.608909 -0.208995 5 6 0 1.352820 -0.519975 0.379113 6 6 0 0.550586 -1.484754 -0.253359 7 1 0 -0.443610 2.447457 -0.326255 8 1 0 -1.492560 0.617116 -1.399239 9 1 0 1.412772 -0.582813 1.447524 10 1 0 0.432924 -1.532335 -1.312795 11 1 0 0.306572 -2.385205 0.283693 12 1 0 -0.390670 1.582910 1.267516 13 1 0 -2.603807 -1.149095 -0.352067 14 1 0 -1.755405 -0.930550 1.251957 15 1 0 1.858068 0.758583 -1.266255 16 1 0 2.432220 1.352457 0.345146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175325 2.8940139 2.0152978 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 218.4756654004 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.002252 0.003732 0.015500 Ang= 1.85 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=4724081. 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) = -231.565292775 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007445001 -0.009956058 0.007598689 2 6 -0.019477475 0.012200335 -0.012633375 3 6 0.005601540 -0.017903162 -0.035391464 4 6 -0.008027965 0.010993970 0.033136473 5 6 -0.002409077 -0.014415119 -0.002248367 6 6 -0.007468008 0.018802439 0.011008332 7 1 0.005228169 0.000265763 0.000985168 8 1 -0.004767894 -0.003463301 0.006404166 9 1 0.005067116 0.002794843 -0.002638948 10 1 -0.000295809 -0.003746167 -0.003352018 11 1 0.001050636 -0.002988352 -0.003528237 12 1 0.000506997 0.004160911 0.002266685 13 1 0.016654919 0.002015123 -0.004036672 14 1 -0.004803546 0.003144053 -0.003390817 15 1 0.001705583 -0.003883933 0.001833986 16 1 0.003989813 0.001978656 0.003986400 ------------------------------------------------------------------- Cartesian Forces: Max 0.035391464 RMS 0.010359624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036025584 RMS 0.005234593 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 --- 0.00628 0.00827 0.01070 0.01677 0.02163 Eigenvalues --- 0.02199 0.02348 0.02463 0.02674 0.02732 Eigenvalues --- 0.03013 0.03208 0.03509 0.04103 0.06132 Eigenvalues --- 0.06865 0.09222 0.09712 0.10809 0.10945 Eigenvalues --- 0.11562 0.12376 0.13554 0.13795 0.15735 Eigenvalues --- 0.15950 0.17551 0.21574 0.36029 0.36030 Eigenvalues --- 0.36031 0.36042 0.36057 0.36058 0.36058 Eigenvalues --- 0.36091 0.36367 0.36382 0.41473 0.44710 Eigenvalues --- 0.46627 0.469851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 D25 D30 D24 1 0.44455 0.41077 0.37063 0.26253 0.25857 D29 D23 R7 D28 D22 1 0.22875 0.22479 0.21667 0.18861 0.18465 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03998 0.01640 -0.00328 0.00628 2 R2 -0.64018 0.06313 -0.03861 0.00827 3 R3 0.00189 0.00373 -0.00517 0.01070 4 R4 0.00244 -0.00492 -0.00585 0.01677 5 R5 -0.04014 -0.00925 0.00781 0.02163 6 R6 0.00039 -0.00403 -0.00169 0.02199 7 R7 0.65991 0.21667 -0.00414 0.02348 8 R8 -0.00186 0.00138 -0.00090 0.02463 9 R9 -0.00059 -0.00073 0.00657 0.02674 10 R10 -0.04196 0.01113 0.00034 0.02732 11 R11 -0.00058 -0.00556 -0.00021 0.03013 12 R12 -0.00154 0.00376 0.00672 0.03208 13 R13 0.03685 -0.00671 0.00310 0.03509 14 R14 0.00039 -0.00189 -0.00063 0.04103 15 R15 0.00246 -0.00225 -0.00538 0.06132 16 R16 0.00201 0.00210 0.00199 0.06865 17 A1 0.09359 -0.00365 0.00703 0.09222 18 A2 -0.00075 -0.00718 -0.00115 0.09712 19 A3 -0.00450 -0.00987 -0.00011 0.10809 20 A4 -0.02548 -0.01816 -0.00551 0.10945 21 A5 0.00362 0.04748 -0.00094 0.11562 22 A6 -0.01393 0.00360 -0.00059 0.12376 23 A7 -0.01826 -0.01696 -0.00872 0.13554 24 A8 0.00711 0.00291 -0.00186 0.13795 25 A9 0.01151 0.01504 -0.00046 0.15735 26 A10 -0.06642 0.00643 -0.00379 0.15950 27 A11 0.00878 0.07722 -0.00638 0.17551 28 A12 0.00475 -0.01791 -0.00081 0.21574 29 A13 0.00848 -0.02801 -0.00019 0.36029 30 A14 -0.00312 -0.02514 -0.00040 0.36030 31 A15 0.00976 -0.01535 0.00117 0.36031 32 A16 -0.07306 -0.00080 -0.00015 0.36042 33 A17 -0.00234 0.01491 -0.00156 0.36057 34 A18 0.03018 0.00424 -0.00094 0.36058 35 A19 0.00386 0.03802 -0.00121 0.36058 36 A20 -0.01341 -0.04601 -0.00895 0.36091 37 A21 0.01349 0.00672 -0.00053 0.36367 38 A22 -0.00805 0.03353 0.00606 0.36382 39 A23 0.00466 -0.01241 -0.01341 0.41473 40 A24 0.00484 -0.01674 0.00426 0.44710 41 A25 0.09312 0.05966 0.00134 0.46627 42 A26 0.00922 -0.06032 -0.00971 0.46985 43 A27 -0.02978 0.00920 0.000001000.00000 44 A28 -0.00583 0.00445 0.000001000.00000 45 A29 -0.00138 0.01535 0.000001000.00000 46 A30 -0.01586 -0.01355 0.000001000.00000 47 D1 0.08008 0.09093 0.000001000.00000 48 D2 0.07456 0.07730 0.000001000.00000 49 D3 0.07304 0.07076 0.000001000.00000 50 D4 0.06752 0.05712 0.000001000.00000 51 D5 -0.00900 0.01544 0.000001000.00000 52 D6 -0.01452 0.00180 0.000001000.00000 53 D7 0.00523 0.06188 0.000001000.00000 54 D8 0.03581 0.03283 0.000001000.00000 55 D9 0.07727 0.11865 0.000001000.00000 56 D10 -0.07673 0.06577 0.000001000.00000 57 D11 -0.04614 0.03673 0.000001000.00000 58 D12 -0.00469 0.12255 0.000001000.00000 59 D13 -0.03397 0.01581 0.000001000.00000 60 D14 -0.00339 -0.01323 0.000001000.00000 61 D15 0.03807 0.07258 0.000001000.00000 62 D16 0.06664 0.00346 0.000001000.00000 63 D17 0.04632 0.09938 0.000001000.00000 64 D18 -0.01545 -0.01109 0.000001000.00000 65 D19 0.07197 0.01659 0.000001000.00000 66 D20 0.05165 0.11252 0.000001000.00000 67 D21 -0.01012 0.00204 0.000001000.00000 68 D22 0.00363 0.18465 0.000001000.00000 69 D23 0.05046 0.22479 0.000001000.00000 70 D24 0.09795 0.25857 0.000001000.00000 71 D25 -0.08102 0.37063 0.000001000.00000 72 D26 -0.03419 0.41077 0.000001000.00000 73 D27 0.01330 0.44455 0.000001000.00000 74 D28 -0.04034 0.18861 0.000001000.00000 75 D29 0.00648 0.22875 0.000001000.00000 76 D30 0.05398 0.26253 0.000001000.00000 77 D31 -0.06729 0.01876 0.000001000.00000 78 D32 -0.07710 -0.00650 0.000001000.00000 79 D33 0.01619 0.04089 0.000001000.00000 80 D34 0.00638 0.01564 0.000001000.00000 81 D35 -0.03487 0.05670 0.000001000.00000 82 D36 -0.04468 0.03144 0.000001000.00000 83 D37 -0.08439 0.05303 0.000001000.00000 84 D38 0.00216 0.01168 0.000001000.00000 85 D39 -0.07710 0.02968 0.000001000.00000 86 D40 -0.07465 0.07851 0.000001000.00000 87 D41 0.01191 0.03716 0.000001000.00000 88 D42 -0.06735 0.05516 0.000001000.00000 RFO step: Lambda0=7.676799301D-03 Lambda=-3.84508717D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.08013419 RMS(Int)= 0.07712317 Iteration 2 RMS(Cart)= 0.04687560 RMS(Int)= 0.02911617 Iteration 3 RMS(Cart)= 0.02749164 RMS(Int)= 0.00354988 Iteration 4 RMS(Cart)= 0.00098026 RMS(Int)= 0.00342732 Iteration 5 RMS(Cart)= 0.00000751 RMS(Int)= 0.00342732 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00342732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60344 -0.01527 0.00000 0.00173 0.00319 2.60663 R2 6.16993 -0.00250 0.00000 0.05515 0.05450 6.22443 R3 2.03717 -0.00399 0.00000 -0.00036 -0.00036 2.03680 R4 2.01676 0.00365 0.00000 -0.00180 -0.00180 2.01497 R5 2.65056 -0.00153 0.00000 -0.01622 -0.01646 2.63410 R6 2.02565 0.00446 0.00000 0.00080 0.00080 2.02644 R7 7.44367 -0.03603 0.00000 -0.11855 -0.11903 7.32464 R8 2.04191 -0.00418 0.00000 -0.00373 -0.00373 2.03818 R9 2.01863 0.00194 0.00000 0.00182 0.00182 2.02045 R10 2.60764 -0.00542 0.00000 0.00383 0.00389 2.61153 R11 2.01853 0.00362 0.00000 -0.00253 -0.00253 2.01599 R12 2.03415 -0.00358 0.00000 0.00000 0.00000 2.03415 R13 2.65532 -0.00287 0.00000 -0.01778 -0.01618 2.63914 R14 2.02566 0.00301 0.00000 0.00156 0.00156 2.02722 R15 2.01636 0.00332 0.00000 0.00160 0.00160 2.01796 R16 2.03423 -0.00316 0.00000 -0.00150 -0.00150 2.03273 A1 0.98162 -0.00337 0.00000 -0.05800 -0.05610 0.92552 A2 2.08988 0.00087 0.00000 -0.00560 -0.00616 2.08372 A3 2.14396 -0.00134 0.00000 -0.01130 -0.01071 2.13325 A4 2.28930 0.00355 0.00000 -0.00372 -0.00392 2.28538 A5 1.68736 -0.00313 0.00000 0.05475 0.05204 1.73940 A6 2.01521 0.00119 0.00000 0.01068 0.01008 2.02528 A7 2.27501 -0.00072 0.00000 -0.03068 -0.03153 2.24348 A8 1.99520 0.00362 0.00000 0.01809 0.01865 2.01385 A9 2.00900 -0.00307 0.00000 0.01151 0.01172 2.02071 A10 0.87507 0.00640 0.00000 0.04476 0.05079 0.92586 A11 1.99236 -0.00118 0.00000 0.11572 0.12727 2.11963 A12 2.17472 -0.00326 0.00000 -0.04318 -0.04715 2.12757 A13 2.45483 -0.00283 0.00000 -0.05527 -0.07180 2.38302 A14 1.70242 -0.00382 0.00000 -0.04541 -0.05197 1.65046 A15 2.03416 0.00407 0.00000 -0.01469 -0.03190 2.00227 A16 0.82820 -0.00090 0.00000 -0.00479 -0.00338 0.82482 A17 1.69932 -0.00232 0.00000 0.01260 0.01293 1.71225 A18 2.27504 0.00169 0.00000 0.01272 0.01116 2.28620 A19 2.12529 -0.00274 0.00000 0.04577 0.04568 2.17098 A20 2.14333 0.00057 0.00000 -0.06554 -0.06513 2.07820 A21 2.01071 0.00214 0.00000 0.01792 0.01736 2.02807 A22 2.20225 0.00184 0.00000 0.04347 0.04504 2.24729 A23 2.03886 -0.00074 0.00000 -0.01754 -0.01850 2.02035 A24 2.02675 -0.00100 0.00000 -0.02244 -0.02319 2.00356 A25 1.04858 0.00174 0.00000 0.05966 0.06073 1.10930 A26 1.71835 -0.00308 0.00000 -0.08919 -0.09067 1.62768 A27 2.24015 0.00331 0.00000 0.03506 0.03283 2.27298 A28 2.14182 -0.00369 0.00000 -0.01119 -0.00935 2.13247 A29 2.07054 0.00161 0.00000 0.03330 0.03018 2.10071 A30 2.01868 0.00094 0.00000 -0.01458 -0.01412 2.00457 D1 1.16587 -0.00910 0.00000 0.03233 0.03014 1.19600 D2 -1.87383 -0.00671 0.00000 0.04496 0.04276 -1.83107 D3 -2.98793 -0.00597 0.00000 0.01532 0.01534 -2.97258 D4 0.25556 -0.00358 0.00000 0.02795 0.02796 0.28352 D5 -0.13683 -0.00279 0.00000 -0.00876 -0.00974 -0.14657 D6 3.10666 -0.00040 0.00000 0.00387 0.00288 3.10953 D7 -3.09886 -0.00398 0.00000 0.04751 0.04754 -3.05131 D8 1.03723 -0.00113 0.00000 0.01974 0.02041 1.05764 D9 -1.27572 -0.00195 0.00000 0.11813 0.11957 -1.15615 D10 1.40380 -0.00091 0.00000 0.09720 0.09650 1.50030 D11 -0.74330 0.00194 0.00000 0.06943 0.06937 -0.67393 D12 -3.05625 0.00112 0.00000 0.16782 0.16853 -2.88773 D13 -0.91122 -0.00224 0.00000 0.01227 0.01179 -0.89943 D14 -3.05832 0.00061 0.00000 -0.01550 -0.01534 -3.07366 D15 0.91191 -0.00021 0.00000 0.08289 0.08382 0.99573 D16 -1.06567 -0.00017 0.00000 0.01031 0.01063 -1.05504 D17 2.82892 0.00420 0.00000 0.17994 0.17916 3.00807 D18 0.12790 0.00407 0.00000 0.03228 0.02927 0.15717 D19 1.97338 -0.00226 0.00000 -0.00212 -0.00172 1.97166 D20 -0.41522 0.00211 0.00000 0.16751 0.16681 -0.24841 D21 -3.11624 0.00198 0.00000 0.01985 0.01692 -3.09932 D22 3.08442 -0.00311 0.00000 0.20527 0.20745 -2.99132 D23 -0.98196 -0.00417 0.00000 0.26125 0.26271 -0.71925 D24 1.32741 -0.00205 0.00000 0.31827 0.32010 1.64751 D25 -1.80655 0.00657 0.00000 0.54701 0.54195 -1.26460 D26 0.41025 0.00550 0.00000 0.60299 0.59721 1.00746 D27 2.71962 0.00762 0.00000 0.66001 0.65461 -2.90896 D28 0.82468 0.00105 0.00000 0.24471 0.24872 1.07340 D29 3.04148 -0.00002 0.00000 0.30069 0.30398 -2.93772 D30 -0.93234 0.00211 0.00000 0.35771 0.36138 -0.57096 D31 1.01616 -0.00304 0.00000 -0.01664 -0.01527 1.00090 D32 -1.93001 -0.00352 0.00000 -0.03551 -0.03469 -1.96470 D33 -0.18228 -0.00153 0.00000 0.02302 0.02373 -0.15855 D34 -3.12845 -0.00201 0.00000 0.00414 0.00431 -3.12414 D35 3.05818 -0.00134 0.00000 0.04569 0.04648 3.10466 D36 0.11201 -0.00181 0.00000 0.02682 0.02705 0.13906 D37 -1.18483 0.00193 0.00000 0.10848 0.10976 -1.07507 D38 0.21705 0.00155 0.00000 0.03823 0.03844 0.25550 D39 3.00231 -0.00197 0.00000 0.06057 0.05901 3.06132 D40 1.76253 0.00242 0.00000 0.12765 0.12941 1.89194 D41 -3.11877 0.00204 0.00000 0.05741 0.05809 -3.06069 D42 -0.33352 -0.00148 0.00000 0.07974 0.07865 -0.25486 Item Value Threshold Converged? Maximum Force 0.036026 0.000450 NO RMS Force 0.005235 0.000300 NO Maximum Displacement 0.530620 0.001800 NO RMS Displacement 0.132561 0.001200 NO Predicted change in Energy=-9.861438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.384075 2.344523 -0.406712 2 6 0 -4.793231 1.852036 0.738287 3 6 0 -4.048070 2.538748 1.695435 4 6 0 -3.226283 2.172266 -2.074708 5 6 0 -2.515018 2.681667 -1.004927 6 6 0 -2.157853 2.049561 0.188088 7 1 0 -6.059577 1.717180 -0.965153 8 1 0 -4.833137 0.786751 0.854496 9 1 0 -2.338307 3.739603 -1.023949 10 1 0 -2.215152 0.990202 0.309737 11 1 0 -1.534634 2.553930 0.905226 12 1 0 -5.432403 3.388598 -0.617691 13 1 0 -3.738655 2.065178 2.613740 14 1 0 -3.974016 3.605358 1.695367 15 1 0 -3.491921 1.145213 -2.187396 16 1 0 -3.444969 2.814190 -2.910654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379370 0.000000 3 C 2.498330 1.393905 0.000000 4 C 2.732755 3.235864 3.876032 0.000000 5 C 2.950088 2.986192 3.108477 1.381962 0.000000 6 C 3.293827 2.699436 2.466641 2.505364 1.396571 7 H 1.077831 2.126858 3.435092 3.076649 3.673652 8 H 2.078661 1.072347 2.095949 3.616887 3.524463 9 H 3.406454 3.563009 3.429342 2.085459 1.072761 10 H 3.519881 2.751891 2.770874 2.846971 2.163173 11 H 4.072251 3.337511 2.634772 3.447804 2.150850 12 H 1.066274 2.146681 2.826513 2.910211 3.026688 13 H 3.450880 2.162148 1.078560 4.717578 3.869380 14 H 2.827844 2.158993 1.069177 4.101990 3.205225 15 H 2.861718 3.279120 4.162646 1.066818 2.171006 16 H 3.201632 4.007283 4.653563 1.076427 2.124657 6 7 8 9 10 6 C 0.000000 7 H 4.082143 0.000000 8 H 3.032480 2.383479 0.000000 9 H 2.087543 4.235741 4.297914 0.000000 10 H 1.067860 4.115027 2.681791 3.058282 0.000000 11 H 1.075675 4.967250 3.742408 2.402795 1.806366 12 H 3.628358 1.818712 3.048944 3.140331 4.118633 13 H 2.895335 4.279750 2.434586 4.242340 2.963960 14 H 2.826808 3.872098 3.064261 3.176200 3.442763 15 H 2.870629 2.900669 3.343720 3.068435 2.808887 16 H 3.441443 3.438688 4.495984 2.375026 3.900039 11 12 13 14 15 11 H 0.000000 12 H 4.267148 0.000000 13 H 2.831184 3.881027 0.000000 14 H 2.771355 2.743012 1.808579 0.000000 15 H 3.921705 3.355923 4.894703 4.621751 0.000000 16 H 4.275284 3.088287 5.582670 4.703325 1.819558 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 -0.710844 1.551047 0.169842 2 6 0 -1.357326 0.449100 -0.350193 3 6 0 -1.716801 -0.732304 0.296360 4 6 0 1.863038 0.687537 -0.142300 5 6 0 1.384216 -0.519723 0.330005 6 6 0 0.563370 -1.447381 -0.315033 7 1 0 -0.642727 2.451128 -0.419168 8 1 0 -1.517120 0.467732 -1.410404 9 1 0 1.538297 -0.705562 1.375250 10 1 0 0.389671 -1.417572 -1.368249 11 1 0 0.329478 -2.386052 0.155359 12 1 0 -0.521636 1.659226 1.213603 13 1 0 -2.329094 -1.475647 -0.189264 14 1 0 -1.634844 -0.843662 1.356559 15 1 0 1.770759 1.018769 -1.152187 16 1 0 2.463291 1.301990 0.506419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512255 2.9389191 2.0227147 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 218.8128534043 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 -0.003161 -0.005036 -0.020781 Ang= -2.48 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=4723984. 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) = -231.575150818 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0031 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 0.007069854 -0.009298793 0.015698260 2 6 -0.025102075 0.003911584 -0.013868521 3 6 0.028475178 -0.009317554 -0.032797637 4 6 0.000105804 0.013168628 0.034808684 5 6 -0.006224638 -0.004947438 -0.012262862 6 6 -0.014740376 0.011190895 0.021213383 7 1 0.006922727 0.000841298 -0.001515246 8 1 -0.003897025 -0.003311770 0.004574423 9 1 0.004129741 0.002638558 -0.003278309 10 1 -0.000705463 -0.003507770 -0.002562793 11 1 0.004138145 -0.000931503 -0.006863839 12 1 0.000046786 0.004750505 0.001190422 13 1 0.000154617 -0.002218745 -0.006700791 14 1 -0.002981667 0.003224079 -0.002594591 15 1 0.004137891 -0.004509890 0.002205929 16 1 -0.001529500 -0.001682084 0.002753489 ------------------------------------------------------------------- Cartesian Forces: Max 0.034808684 RMS 0.011140523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034704418 RMS 0.005593068 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 --- 0.00591 0.00817 0.01063 0.02155 0.02194 Eigenvalues --- 0.02233 0.02341 0.02433 0.02595 0.02882 Eigenvalues --- 0.02978 0.03249 0.03609 0.04096 0.05729 Eigenvalues --- 0.07001 0.08618 0.09631 0.10403 0.11196 Eigenvalues --- 0.11527 0.12353 0.13525 0.13776 0.15813 Eigenvalues --- 0.15928 0.17700 0.21559 0.36029 0.36030 Eigenvalues --- 0.36031 0.36042 0.36057 0.36058 0.36058 Eigenvalues --- 0.36088 0.36367 0.36381 0.41692 0.44767 Eigenvalues --- 0.46656 0.469681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 D25 D30 D29 1 0.43704 0.39554 0.32360 0.31959 0.27810 D24 D23 R7 D28 D22 1 0.27040 0.22890 -0.21813 0.20615 0.15695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04085 -0.00187 0.00916 0.00591 2 R2 -0.64224 -0.04799 -0.03640 0.00817 3 R3 0.00187 -0.00026 -0.00494 0.01063 4 R4 0.00233 0.00006 0.00804 0.02155 5 R5 -0.04125 -0.00420 -0.00106 0.02194 6 R6 0.00030 -0.00058 -0.00228 0.02233 7 R7 0.66059 -0.21813 -0.00280 0.02341 8 R8 -0.00170 -0.00371 -0.00011 0.02433 9 R9 -0.00078 0.00349 -0.00608 0.02595 10 R10 -0.03853 -0.00362 -0.00028 0.02882 11 R11 -0.00062 -0.00309 0.00645 0.02978 12 R12 -0.00157 0.00159 0.00572 0.03249 13 R13 0.03604 0.00105 -0.00666 0.03609 14 R14 0.00027 0.00173 -0.00049 0.04096 15 R15 0.00223 0.00093 -0.00960 0.05729 16 R16 0.00201 0.00008 -0.00253 0.07001 17 A1 0.09598 -0.07035 0.00625 0.08618 18 A2 -0.00357 -0.00302 0.00051 0.09631 19 A3 -0.00419 0.00368 -0.00267 0.10403 20 A4 -0.02509 -0.01218 -0.00381 0.11196 21 A5 0.00394 0.03913 -0.00023 0.11527 22 A6 -0.01251 0.00720 0.00020 0.12353 23 A7 -0.01065 -0.03123 -0.00705 0.13525 24 A8 0.00356 0.01014 -0.00166 0.13776 25 A9 0.00753 0.01792 0.00255 0.15813 26 A10 -0.07572 0.06008 -0.00112 0.15928 27 A11 -0.00493 0.05348 0.01624 0.17700 28 A12 0.00545 -0.03619 -0.00369 0.21559 29 A13 0.02183 -0.04291 0.00049 0.36029 30 A14 -0.00007 -0.03098 -0.00063 0.36030 31 A15 0.01375 -0.01154 0.00066 0.36031 32 A16 -0.07006 -0.02097 0.00034 0.36042 33 A17 0.00042 0.00627 -0.00104 0.36057 34 A18 0.02265 0.01316 -0.00113 0.36058 35 A19 0.00170 0.04465 -0.00038 0.36058 36 A20 -0.00838 -0.05393 -0.00935 0.36088 37 A21 0.01170 0.01074 0.00003 0.36367 38 A22 -0.01246 0.02767 0.00587 0.36381 39 A23 0.00657 -0.01695 -0.00992 0.41692 40 A24 0.00680 -0.00930 0.00149 0.44767 41 A25 0.08685 0.05890 -0.00647 0.46656 42 A26 0.00795 -0.07306 -0.01788 0.46968 43 A27 -0.02905 0.04371 0.000001000.00000 44 A28 -0.00558 0.00013 0.000001000.00000 45 A29 0.00172 0.00335 0.000001000.00000 46 A30 -0.01738 -0.00837 0.000001000.00000 47 D1 0.08044 -0.00596 0.000001000.00000 48 D2 0.07488 0.02769 0.000001000.00000 49 D3 0.07004 -0.03405 0.000001000.00000 50 D4 0.06447 -0.00040 0.000001000.00000 51 D5 -0.00821 -0.00335 0.000001000.00000 52 D6 -0.01378 0.03030 0.000001000.00000 53 D7 0.00051 0.03505 0.000001000.00000 54 D8 0.03517 0.00976 0.000001000.00000 55 D9 0.07277 0.07174 0.000001000.00000 56 D10 -0.08251 0.08514 0.000001000.00000 57 D11 -0.04784 0.05984 0.000001000.00000 58 D12 -0.01025 0.12182 0.000001000.00000 59 D13 -0.03589 0.02936 0.000001000.00000 60 D14 -0.00122 0.00406 0.000001000.00000 61 D15 0.03637 0.06605 0.000001000.00000 62 D16 0.06214 0.01439 0.000001000.00000 63 D17 0.04701 0.08261 0.000001000.00000 64 D18 -0.01529 0.06018 0.000001000.00000 65 D19 0.06750 -0.01982 0.000001000.00000 66 D20 0.05237 0.04840 0.000001000.00000 67 D21 -0.00993 0.02597 0.000001000.00000 68 D22 -0.00721 0.15695 0.000001000.00000 69 D23 0.03647 0.22890 0.000001000.00000 70 D24 0.08184 0.27040 0.000001000.00000 71 D25 -0.09989 0.32360 0.000001000.00000 72 D26 -0.05621 0.39554 0.000001000.00000 73 D27 -0.01084 0.43704 0.000001000.00000 74 D28 -0.05006 0.20615 0.000001000.00000 75 D29 -0.00638 0.27810 0.000001000.00000 76 D30 0.03899 0.31959 0.000001000.00000 77 D31 -0.06541 -0.03870 0.000001000.00000 78 D32 -0.07302 -0.04752 0.000001000.00000 79 D33 0.01662 0.03258 0.000001000.00000 80 D34 0.00900 0.02376 0.000001000.00000 81 D35 -0.03528 0.01734 0.000001000.00000 82 D36 -0.04289 0.00852 0.000001000.00000 83 D37 -0.07815 0.10069 0.000001000.00000 84 D38 0.00319 0.04684 0.000001000.00000 85 D39 -0.07618 0.02779 0.000001000.00000 86 D40 -0.07060 0.10876 0.000001000.00000 87 D41 0.01075 0.05491 0.000001000.00000 88 D42 -0.06862 0.03585 0.000001000.00000 RFO step: Lambda0=1.258193765D-02 Lambda=-3.74950154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.08509700 RMS(Int)= 0.02987699 Iteration 2 RMS(Cart)= 0.02846492 RMS(Int)= 0.00081803 Iteration 3 RMS(Cart)= 0.00058731 RMS(Int)= 0.00059734 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00059734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60663 -0.01774 0.00000 -0.02414 -0.02335 2.58328 R2 6.22443 -0.00467 0.00000 -0.01077 -0.01152 6.21292 R3 2.03680 -0.00404 0.00000 -0.00602 -0.00602 2.03078 R4 2.01497 0.00441 0.00000 0.00672 0.00672 2.02169 R5 2.63410 0.00330 0.00000 0.00652 0.00726 2.64136 R6 2.02644 0.00393 0.00000 0.00680 0.00680 2.03325 R7 7.32464 -0.03470 0.00000 -0.23968 -0.24013 7.08451 R8 2.03818 -0.00469 0.00000 -0.00366 -0.00366 2.03452 R9 2.02045 0.00301 0.00000 0.00155 0.00155 2.02200 R10 2.61153 -0.00974 0.00000 -0.01399 -0.01328 2.59825 R11 2.01599 0.00308 0.00000 0.00778 0.00778 2.02377 R12 2.03415 -0.00283 0.00000 -0.00610 -0.00610 2.02805 R13 2.63914 0.00622 0.00000 0.00157 0.00232 2.64146 R14 2.02722 0.00334 0.00000 0.00354 0.00354 2.03077 R15 2.01796 0.00323 0.00000 0.00423 0.00423 2.02219 R16 2.03273 -0.00262 0.00000 -0.00414 -0.00414 2.02859 A1 0.92552 -0.00600 0.00000 0.00191 0.00317 0.92869 A2 2.08372 0.00235 0.00000 0.01003 0.00945 2.09316 A3 2.13325 -0.00114 0.00000 0.00222 0.00167 2.13492 A4 2.28538 0.00384 0.00000 0.02972 0.02960 2.31498 A5 1.73940 -0.00284 0.00000 -0.04775 -0.04807 1.69133 A6 2.02528 0.00031 0.00000 -0.00170 -0.00147 2.02381 A7 2.24348 -0.00249 0.00000 0.01726 0.01769 2.26117 A8 2.01385 0.00314 0.00000 0.00313 0.00299 2.01684 A9 2.02071 -0.00092 0.00000 -0.02082 -0.02108 1.99964 A10 0.92586 0.01033 0.00000 -0.00418 -0.00267 0.92319 A11 2.11963 -0.00535 0.00000 -0.05378 -0.05375 2.06587 A12 2.12757 -0.00102 0.00000 0.01904 0.01894 2.14651 A13 2.38302 -0.00519 0.00000 0.01941 0.01766 2.40068 A14 1.65046 -0.00363 0.00000 0.01671 0.01608 1.66654 A15 2.00227 0.00541 0.00000 0.02157 0.02019 2.02246 A16 0.82482 -0.00385 0.00000 0.00187 0.00382 0.82864 A17 1.71225 -0.00196 0.00000 -0.01211 -0.01235 1.69989 A18 2.28620 0.00295 0.00000 -0.00243 -0.00305 2.28315 A19 2.17098 -0.00347 0.00000 -0.04894 -0.04891 2.12207 A20 2.07820 0.00260 0.00000 0.05095 0.05077 2.12896 A21 2.02807 0.00103 0.00000 -0.00237 -0.00226 2.02581 A22 2.24729 0.00020 0.00000 -0.03280 -0.03162 2.21567 A23 2.02035 -0.00093 0.00000 0.01426 0.01360 2.03395 A24 2.00356 0.00076 0.00000 0.01508 0.01432 2.01788 A25 1.10930 0.00523 0.00000 -0.06367 -0.06400 1.04531 A26 1.62768 -0.00323 0.00000 0.05813 0.05760 1.68528 A27 2.27298 0.00267 0.00000 -0.00857 -0.00959 2.26339 A28 2.13247 -0.00199 0.00000 -0.01427 -0.01293 2.11954 A29 2.10071 -0.00187 0.00000 -0.00137 -0.00222 2.09849 A30 2.00457 0.00195 0.00000 0.01337 0.01282 2.01739 D1 1.19600 -0.01101 0.00000 -0.10148 -0.10155 1.09446 D2 -1.83107 -0.00803 0.00000 -0.09524 -0.09564 -1.92671 D3 -2.97258 -0.00863 0.00000 -0.06882 -0.06841 -3.04100 D4 0.28352 -0.00565 0.00000 -0.06257 -0.06250 0.22102 D5 -0.14657 -0.00289 0.00000 -0.02951 -0.02981 -0.17638 D6 3.10953 0.00009 0.00000 -0.02326 -0.02390 3.08564 D7 -3.05131 -0.00370 0.00000 -0.07028 -0.07036 -3.12168 D8 1.05764 -0.00180 0.00000 -0.03847 -0.03769 1.01996 D9 -1.15615 -0.00303 0.00000 -0.11623 -0.11591 -1.27206 D10 1.50030 -0.00021 0.00000 -0.06791 -0.06856 1.43173 D11 -0.67393 0.00169 0.00000 -0.03609 -0.03588 -0.70982 D12 -2.88773 0.00046 0.00000 -0.11386 -0.11410 -3.00183 D13 -0.89943 -0.00119 0.00000 -0.03032 -0.03033 -0.92976 D14 -3.07366 0.00071 0.00000 0.00149 0.00235 -3.07131 D15 0.99573 -0.00052 0.00000 -0.07627 -0.07587 0.91986 D16 -1.05504 -0.00086 0.00000 -0.00392 -0.00495 -1.05999 D17 3.00807 0.00111 0.00000 -0.05351 -0.05408 2.95400 D18 0.15717 0.00429 0.00000 -0.00140 -0.00187 0.15530 D19 1.97166 -0.00362 0.00000 -0.00885 -0.00952 1.96214 D20 -0.24841 -0.00165 0.00000 -0.05844 -0.05864 -0.30705 D21 -3.09932 0.00152 0.00000 -0.00634 -0.00643 -3.10575 D22 -2.99132 -0.00353 0.00000 -0.19360 -0.19333 3.09854 D23 -0.71925 -0.00426 0.00000 -0.25421 -0.25412 -0.97338 D24 1.64751 -0.00200 0.00000 -0.27774 -0.27796 1.36955 D25 -1.26460 0.00097 0.00000 -0.29362 -0.29355 -1.55815 D26 1.00746 0.00023 0.00000 -0.35423 -0.35434 0.65313 D27 -2.90896 0.00250 0.00000 -0.37776 -0.37817 2.99606 D28 1.07340 -0.00053 0.00000 -0.20626 -0.20570 0.86771 D29 -2.93772 -0.00126 0.00000 -0.26687 -0.26649 3.07898 D30 -0.57096 0.00101 0.00000 -0.29040 -0.29032 -0.86128 D31 1.00090 -0.00488 0.00000 -0.01497 -0.01518 0.98572 D32 -1.96470 -0.00520 0.00000 0.00816 0.00769 -1.95701 D33 -0.15855 -0.00150 0.00000 -0.05948 -0.05954 -0.21809 D34 -3.12414 -0.00182 0.00000 -0.03635 -0.03667 3.12237 D35 3.10466 -0.00317 0.00000 -0.05606 -0.05554 3.04912 D36 0.13906 -0.00349 0.00000 -0.03293 -0.03267 0.10639 D37 -1.07507 0.00067 0.00000 -0.05628 -0.05651 -1.13157 D38 0.25550 0.00165 0.00000 -0.01695 -0.01737 0.23812 D39 3.06132 -0.00483 0.00000 -0.02257 -0.02312 3.03820 D40 1.89194 0.00085 0.00000 -0.07924 -0.07920 1.81274 D41 -3.06069 0.00183 0.00000 -0.03990 -0.04007 -3.10075 D42 -0.25486 -0.00465 0.00000 -0.04552 -0.04581 -0.30067 Item Value Threshold Converged? Maximum Force 0.034704 0.000450 NO RMS Force 0.005593 0.000300 NO Maximum Displacement 0.316684 0.001800 NO RMS Displacement 0.105680 0.001200 NO Predicted change in Energy=-1.103177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.358761 2.412830 -0.440167 2 6 0 -4.799763 1.870872 0.683455 3 6 0 -3.988512 2.469523 1.651536 4 6 0 -3.255878 2.113801 -2.007893 5 6 0 -2.570324 2.711391 -0.976705 6 6 0 -2.150897 2.109914 0.213314 7 1 0 -6.038605 1.830747 -1.035023 8 1 0 -4.915126 0.806673 0.792256 9 1 0 -2.495988 3.783024 -1.006988 10 1 0 -2.150034 1.046315 0.331072 11 1 0 -1.538375 2.653698 0.907203 12 1 0 -5.352205 3.465361 -0.631678 13 1 0 -3.787779 1.925183 2.558461 14 1 0 -3.808435 3.523561 1.689920 15 1 0 -3.364067 1.050008 -2.067387 16 1 0 -3.612551 2.672103 -2.852191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367013 0.000000 3 C 2.501203 1.397746 0.000000 4 C 2.639943 3.112226 3.748961 0.000000 5 C 2.855240 2.903964 2.996232 1.374935 0.000000 6 C 3.287734 2.700865 2.361066 2.480879 1.397798 7 H 1.074644 2.118845 3.439260 2.961446 3.578813 8 H 2.072539 1.075948 2.088551 3.507495 3.500753 9 H 3.224003 3.438213 3.319738 2.089390 1.074636 10 H 3.571849 2.797344 2.673789 2.798781 2.158565 11 H 4.058174 3.361478 2.567317 3.426236 2.148804 12 H 1.069832 2.139430 2.839791 2.848731 2.902822 13 H 3.420169 2.131363 1.076621 4.601096 3.820696 14 H 2.859109 2.174186 1.069998 3.995818 3.050152 15 H 2.912719 3.209700 4.029310 1.070934 2.140048 16 H 2.989036 3.814740 4.523930 1.073199 2.145979 6 7 8 9 10 6 C 0.000000 7 H 4.092744 0.000000 8 H 3.110398 2.376947 0.000000 9 H 2.099410 4.045035 4.236529 0.000000 10 H 1.070098 4.195537 2.813513 3.065888 0.000000 11 H 1.073483 4.970066 3.850605 2.420027 1.813762 12 H 3.577656 1.818184 3.047498 2.898231 4.127053 13 H 2.865872 4.241257 2.375175 4.222882 2.901013 14 H 2.631767 3.906992 3.067906 3.010507 3.276204 15 H 2.792271 2.971276 3.262292 3.057349 2.688214 16 H 3.442355 3.145746 4.296338 2.426032 3.862034 11 12 13 14 15 11 H 0.000000 12 H 4.191926 0.000000 13 H 2.883956 3.872539 0.000000 14 H 2.553914 2.788624 1.819231 0.000000 15 H 3.840985 3.442075 4.726937 4.520319 0.000000 16 H 4.293668 2.930245 5.464773 4.625378 1.819025 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 -0.650670 1.553359 0.222520 2 6 0 -1.311394 0.495405 -0.336857 3 6 0 -1.658766 -0.735690 0.226553 4 6 0 1.794127 0.657071 -0.212146 5 6 0 1.325526 -0.503019 0.357985 6 6 0 0.530926 -1.477754 -0.252214 7 1 0 -0.544322 2.470504 -0.327386 8 1 0 -1.508133 0.576185 -1.391576 9 1 0 1.434428 -0.592471 1.423340 10 1 0 0.389810 -1.499255 -1.312749 11 1 0 0.303414 -2.390845 0.264381 12 1 0 -0.444110 1.609243 1.270733 13 1 0 -2.332371 -1.375409 -0.317626 14 1 0 -1.550749 -0.950400 1.269207 15 1 0 1.742459 0.823439 -1.268816 16 1 0 2.331087 1.392782 0.355443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5206566 3.1551089 2.1133676 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 221.4431333494 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.002429 -0.000596 0.005885 Ang= 0.73 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=4724183. 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) = -231.586450273 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.007708885 -0.005996233 0.011107073 2 6 -0.027217740 -0.000731260 -0.006555201 3 6 0.029069039 -0.007120785 -0.036433213 4 6 0.000743652 0.008250747 0.033146065 5 6 -0.003677813 -0.001916863 -0.017242641 6 6 -0.020307415 0.005683894 0.025879548 7 1 0.004022722 -0.000405581 -0.001231888 8 1 -0.003838231 -0.001078106 0.002983370 9 1 0.003697674 0.001545624 -0.002562699 10 1 0.002841343 -0.002134038 -0.003246922 11 1 0.005474734 -0.001213512 -0.005423516 12 1 0.000625293 0.002001125 0.001110510 13 1 0.005705736 0.000206679 -0.004309887 14 1 -0.007469701 0.002932403 0.000039848 15 1 0.000322018 -0.001452601 0.001177291 16 1 0.002299804 0.001428507 0.001562260 ------------------------------------------------------------------- Cartesian Forces: Max 0.036433213 RMS 0.011278933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031439706 RMS 0.005566052 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 --- 0.00619 0.00766 0.01038 0.02131 0.02181 Eigenvalues --- 0.02201 0.02302 0.02419 0.02588 0.02869 Eigenvalues --- 0.02995 0.03183 0.03441 0.04078 0.05907 Eigenvalues --- 0.06905 0.09097 0.09712 0.10089 0.11193 Eigenvalues --- 0.11678 0.12482 0.13527 0.13806 0.15739 Eigenvalues --- 0.15928 0.17671 0.21608 0.36029 0.36030 Eigenvalues --- 0.36031 0.36042 0.36058 0.36058 0.36058 Eigenvalues --- 0.36088 0.36367 0.36381 0.41417 0.44688 Eigenvalues --- 0.46617 0.469551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 D25 D24 D23 1 0.41221 0.37749 0.32804 0.30841 0.27369 D30 D29 D22 D28 D12 1 0.27327 0.23855 0.22424 0.18910 0.14207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04098 0.01142 0.00010 0.00619 2 R2 -0.64192 -0.02085 -0.03770 0.00766 3 R3 0.00200 -0.00070 -0.00296 0.01038 4 R4 0.00196 0.00068 0.00738 0.02131 5 R5 -0.03693 -0.01592 0.00130 0.02181 6 R6 0.00005 -0.00075 -0.00098 0.02201 7 R7 0.66325 -0.03150 -0.00285 0.02302 8 R8 -0.00160 -0.00225 -0.00061 0.02419 9 R9 -0.00095 0.00277 -0.00519 0.02588 10 R10 -0.04073 0.00788 0.00417 0.02869 11 R11 -0.00099 -0.00310 0.00003 0.02995 12 R12 -0.00142 0.00170 0.00814 0.03183 13 R13 0.03555 -0.01729 0.00452 0.03441 14 R14 0.00012 0.00074 -0.00282 0.04078 15 R15 0.00194 0.00005 -0.00731 0.05907 16 R16 0.00206 -0.00036 -0.00420 0.06905 17 A1 0.08891 -0.03584 0.00694 0.09097 18 A2 -0.00060 -0.01219 0.00141 0.09712 19 A3 -0.00337 0.00355 -0.00165 0.10089 20 A4 -0.02397 -0.03640 -0.00347 0.11193 21 A5 0.00353 0.05595 0.00282 0.11678 22 A6 -0.01309 0.00758 -0.00095 0.12482 23 A7 -0.01341 -0.01671 -0.00472 0.13527 24 A8 0.00479 0.00594 -0.00092 0.13806 25 A9 0.00896 0.01210 0.00244 0.15739 26 A10 -0.07071 -0.01162 0.00065 0.15928 27 A11 -0.00102 0.06241 0.02015 0.17671 28 A12 0.00519 -0.01074 -0.00580 0.21608 29 A13 0.01680 -0.01988 0.00001 0.36029 30 A14 -0.00214 -0.04995 0.00017 0.36030 31 A15 0.01287 -0.01093 -0.00008 0.36031 32 A16 -0.07340 0.00554 0.00014 0.36042 33 A17 -0.00261 0.01524 0.00004 0.36058 34 A18 0.02648 -0.00233 -0.00003 0.36058 35 A19 0.00362 0.04698 -0.00011 0.36058 36 A20 -0.01059 -0.05847 -0.00458 0.36088 37 A21 0.01247 0.01006 0.00032 0.36367 38 A22 -0.00299 0.03396 0.00292 0.36381 39 A23 0.00156 -0.02022 -0.00329 0.41417 40 A24 0.00245 -0.00975 0.00108 0.44688 41 A25 0.08718 0.03041 0.00773 0.46617 42 A26 0.00934 -0.09891 -0.01939 0.46955 43 A27 -0.02902 0.01128 0.000001000.00000 44 A28 -0.00489 0.02364 0.000001000.00000 45 A29 0.00073 0.01697 0.000001000.00000 46 A30 -0.01652 -0.00780 0.000001000.00000 47 D1 0.07995 0.09240 0.000001000.00000 48 D2 0.07550 0.07701 0.000001000.00000 49 D3 0.06775 0.04550 0.000001000.00000 50 D4 0.06330 0.03012 0.000001000.00000 51 D5 -0.00821 0.04199 0.000001000.00000 52 D6 -0.01267 0.02660 0.000001000.00000 53 D7 0.00785 0.07698 0.000001000.00000 54 D8 0.03991 -0.00460 0.000001000.00000 55 D9 0.08021 0.11697 0.000001000.00000 56 D10 -0.07812 0.10208 0.000001000.00000 57 D11 -0.04605 0.02050 0.000001000.00000 58 D12 -0.00576 0.14207 0.000001000.00000 59 D13 -0.03383 0.04886 0.000001000.00000 60 D14 -0.00177 -0.03272 0.000001000.00000 61 D15 0.03853 0.08885 0.000001000.00000 62 D16 0.06384 0.01025 0.000001000.00000 63 D17 0.04714 0.06938 0.000001000.00000 64 D18 -0.01380 -0.06908 0.000001000.00000 65 D19 0.06805 0.02519 0.000001000.00000 66 D20 0.05135 0.08432 0.000001000.00000 67 D21 -0.00960 -0.05414 0.000001000.00000 68 D22 -0.00125 0.22424 0.000001000.00000 69 D23 0.04503 0.27369 0.000001000.00000 70 D24 0.08945 0.30841 0.000001000.00000 71 D25 -0.08906 0.32804 0.000001000.00000 72 D26 -0.04278 0.37749 0.000001000.00000 73 D27 0.00164 0.41221 0.000001000.00000 74 D28 -0.04300 0.18910 0.000001000.00000 75 D29 0.00328 0.23855 0.000001000.00000 76 D30 0.04771 0.27327 0.000001000.00000 77 D31 -0.06771 0.01302 0.000001000.00000 78 D32 -0.07444 -0.01027 0.000001000.00000 79 D33 0.01535 0.03889 0.000001000.00000 80 D34 0.00861 0.01561 0.000001000.00000 81 D35 -0.03974 0.05228 0.000001000.00000 82 D36 -0.04647 0.02899 0.000001000.00000 83 D37 -0.07777 0.10751 0.000001000.00000 84 D38 0.00328 -0.02273 0.000001000.00000 85 D39 -0.07149 0.08941 0.000001000.00000 86 D40 -0.07117 0.12952 0.000001000.00000 87 D41 0.00987 -0.00072 0.000001000.00000 88 D42 -0.06489 0.11143 0.000001000.00000 RFO step: Lambda0=6.191577409D-03 Lambda=-3.84818898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.023 Iteration 1 RMS(Cart)= 0.10013451 RMS(Int)= 0.07290424 Iteration 2 RMS(Cart)= 0.05794654 RMS(Int)= 0.01805800 Iteration 3 RMS(Cart)= 0.01626036 RMS(Int)= 0.00243327 Iteration 4 RMS(Cart)= 0.00026681 RMS(Int)= 0.00241804 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00241804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58328 -0.01455 0.00000 -0.01717 -0.01635 2.56693 R2 6.21292 -0.00332 0.00000 0.02799 0.02688 6.23980 R3 2.03078 -0.00164 0.00000 0.00089 0.00089 2.03168 R4 2.02169 0.00177 0.00000 -0.00086 -0.00086 2.02083 R5 2.64136 0.00641 0.00000 0.02302 0.02591 2.66726 R6 2.03325 0.00178 0.00000 0.00118 0.00118 2.03443 R7 7.08451 -0.03144 0.00000 0.02871 0.02671 7.11122 R8 2.03452 -0.00267 0.00000 0.00304 0.00304 2.03756 R9 2.02200 0.00163 0.00000 -0.00384 -0.00384 2.01817 R10 2.59825 -0.00949 0.00000 -0.01193 -0.00864 2.58961 R11 2.02377 0.00134 0.00000 0.00451 0.00451 2.02828 R12 2.02805 -0.00125 0.00000 -0.00251 -0.00251 2.02555 R13 2.64146 0.01104 0.00000 0.02512 0.02617 2.66763 R14 2.03077 0.00187 0.00000 -0.00093 -0.00093 2.02983 R15 2.02219 0.00177 0.00000 0.00005 0.00005 2.02224 R16 2.02859 -0.00100 0.00000 0.00045 0.00045 2.02904 A1 0.92869 -0.00797 0.00000 0.04849 0.04758 0.97627 A2 2.09316 0.00373 0.00000 0.01778 0.01525 2.10841 A3 2.13492 -0.00202 0.00000 -0.00496 -0.00367 2.13125 A4 2.31498 0.00502 0.00000 0.05287 0.05059 2.36557 A5 1.69133 -0.00227 0.00000 -0.08025 -0.07869 1.61265 A6 2.02381 -0.00036 0.00000 -0.01068 -0.00970 2.01412 A7 2.26117 -0.00457 0.00000 0.02314 0.02626 2.28743 A8 2.01684 0.00286 0.00000 -0.00805 -0.00990 2.00694 A9 1.99964 0.00133 0.00000 -0.01715 -0.01848 1.98115 A10 0.92319 0.01232 0.00000 0.01914 0.02656 0.94976 A11 2.06587 -0.00666 0.00000 -0.08937 -0.09407 1.97181 A12 2.14651 0.00031 0.00000 0.01479 0.00980 2.15631 A13 2.40068 -0.00495 0.00000 0.02749 0.02496 2.42564 A14 1.66654 -0.00261 0.00000 0.07105 0.06497 1.73151 A15 2.02246 0.00445 0.00000 0.01587 0.00629 2.02874 A16 0.82864 -0.00577 0.00000 -0.00889 -0.00406 0.82458 A17 1.69989 -0.00194 0.00000 -0.02207 -0.02391 1.67598 A18 2.28315 0.00469 0.00000 0.00397 0.00297 2.28612 A19 2.12207 -0.00312 0.00000 -0.06716 -0.06663 2.05543 A20 2.12896 0.00330 0.00000 0.08343 0.08204 2.21100 A21 2.02581 0.00007 0.00000 -0.01415 -0.01363 2.01218 A22 2.21567 -0.00136 0.00000 -0.04876 -0.04679 2.16888 A23 2.03395 0.00066 0.00000 0.02887 0.02791 2.06186 A24 2.01788 0.00063 0.00000 0.01407 0.01261 2.03049 A25 1.04531 0.00716 0.00000 -0.04311 -0.04102 1.00429 A26 1.68528 -0.00156 0.00000 0.14103 0.13990 1.82518 A27 2.26339 0.00178 0.00000 -0.01489 -0.01942 2.24398 A28 2.11954 -0.00093 0.00000 -0.03426 -0.03592 2.08363 A29 2.09849 -0.00271 0.00000 -0.02435 -0.02711 2.07139 A30 2.01739 0.00092 0.00000 0.01118 0.00341 2.02079 D1 1.09446 -0.01139 0.00000 -0.13631 -0.13335 0.96111 D2 -1.92671 -0.00753 0.00000 -0.11255 -0.11038 -2.03709 D3 -3.04100 -0.00856 0.00000 -0.06894 -0.06689 -3.10788 D4 0.22102 -0.00470 0.00000 -0.04518 -0.04392 0.17710 D5 -0.17638 -0.00276 0.00000 -0.06126 -0.05999 -0.23637 D6 3.08564 0.00110 0.00000 -0.03750 -0.03702 3.04862 D7 -3.12168 -0.00318 0.00000 -0.11142 -0.11160 3.04991 D8 1.01996 -0.00136 0.00000 0.00561 0.00863 1.02859 D9 -1.27206 -0.00250 0.00000 -0.16889 -0.16830 -1.44036 D10 1.43173 0.00079 0.00000 -0.14507 -0.14744 1.28429 D11 -0.70982 0.00262 0.00000 -0.02804 -0.02721 -0.73702 D12 -3.00183 0.00148 0.00000 -0.20254 -0.20414 3.07721 D13 -0.92976 -0.00086 0.00000 -0.06979 -0.07169 -1.00145 D14 -3.07131 0.00097 0.00000 0.04724 0.04854 -3.02277 D15 0.91986 -0.00017 0.00000 -0.12726 -0.12839 0.79147 D16 -1.05999 -0.00032 0.00000 -0.01425 -0.01354 -1.07354 D17 2.95400 0.00147 0.00000 -0.09786 -0.09655 2.85744 D18 0.15530 0.00721 0.00000 0.10165 0.10131 0.25661 D19 1.96214 -0.00405 0.00000 -0.03733 -0.03581 1.92633 D20 -0.30705 -0.00226 0.00000 -0.12095 -0.11882 -0.42588 D21 -3.10575 0.00348 0.00000 0.07857 0.07904 -3.02671 D22 3.09854 -0.00242 0.00000 -0.32175 -0.32049 2.77805 D23 -0.97338 -0.00192 0.00000 -0.39164 -0.39004 -1.36341 D24 1.36955 0.00041 0.00000 -0.44062 -0.44032 0.92924 D25 -1.55815 0.00309 0.00000 -0.46707 -0.46749 -2.02564 D26 0.65313 0.00359 0.00000 -0.53696 -0.53704 0.11609 D27 2.99606 0.00592 0.00000 -0.58593 -0.58732 2.40874 D28 0.86771 0.00060 0.00000 -0.26988 -0.26988 0.59783 D29 3.07898 0.00111 0.00000 -0.33977 -0.33943 2.73955 D30 -0.86128 0.00344 0.00000 -0.38875 -0.38971 -1.25098 D31 0.98572 -0.00671 0.00000 -0.02106 -0.02172 0.96400 D32 -1.95701 -0.00632 0.00000 0.01291 0.01167 -1.94534 D33 -0.21809 -0.00140 0.00000 -0.05659 -0.05749 -0.27557 D34 3.12237 -0.00101 0.00000 -0.02262 -0.02410 3.09827 D35 3.04912 -0.00385 0.00000 -0.07641 -0.07523 2.97389 D36 0.10639 -0.00346 0.00000 -0.04244 -0.04184 0.06455 D37 -1.13157 -0.00011 0.00000 -0.15216 -0.15388 -1.28545 D38 0.23812 0.00373 0.00000 0.03413 0.03134 0.26947 D39 3.03820 -0.00550 0.00000 -0.12793 -0.12828 2.90992 D40 1.81274 -0.00049 0.00000 -0.18432 -0.18506 1.62768 D41 -3.10075 0.00335 0.00000 0.00197 0.00016 -3.10059 D42 -0.30067 -0.00588 0.00000 -0.16009 -0.15946 -0.46014 Item Value Threshold Converged? Maximum Force 0.031440 0.000450 NO RMS Force 0.005566 0.000300 NO Maximum Displacement 0.562260 0.001800 NO RMS Displacement 0.151876 0.001200 NO Predicted change in Energy= 5.774152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.360567 2.523965 -0.417224 2 6 0 -4.855140 1.905490 0.681495 3 6 0 -3.948829 2.356891 1.664879 4 6 0 -3.204261 2.016887 -2.008118 5 6 0 -2.622313 2.746345 -1.004565 6 6 0 -2.133457 2.193795 0.198953 7 1 0 -6.075988 2.027861 -1.048040 8 1 0 -5.088811 0.857624 0.761410 9 1 0 -2.722115 3.815484 -1.032158 10 1 0 -1.979004 1.137058 0.266905 11 1 0 -1.506409 2.798737 0.826434 12 1 0 -5.269619 3.578729 -0.568115 13 1 0 -3.953914 1.746646 2.553786 14 1 0 -3.685674 3.383295 1.798301 15 1 0 -3.066532 0.952496 -1.997121 16 1 0 -3.714667 2.403701 -2.867637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358363 0.000000 3 C 2.521125 1.411456 0.000000 4 C 2.727220 3.157821 3.763096 0.000000 5 C 2.809352 2.921533 3.006202 1.370361 0.000000 6 C 3.301958 2.779123 2.339042 2.459487 1.411647 7 H 1.075116 2.120551 3.463090 3.027984 3.527886 8 H 2.059059 1.076574 2.088927 3.544814 3.573451 9 H 3.001265 3.336837 3.302473 2.102359 1.074141 10 H 3.718401 3.005749 2.706018 2.729667 2.149485 11 H 4.059153 3.468847 2.619854 3.395390 2.144888 12 H 1.069377 2.129095 2.867688 2.962881 2.809196 13 H 3.377839 2.083965 1.078230 4.630980 3.928667 14 H 2.907278 2.190620 1.067969 4.072795 3.064719 15 H 3.198153 3.358913 4.020076 1.073321 2.097711 16 H 2.954315 3.761015 4.538802 1.071873 2.186704 6 7 8 9 10 6 C 0.000000 7 H 4.138366 0.000000 8 H 3.291782 2.370250 0.000000 9 H 2.119440 3.800567 4.191309 0.000000 10 H 1.070125 4.394073 3.161252 3.068182 0.000000 11 H 1.073721 4.998896 4.075016 2.442556 1.815929 12 H 3.513111 1.812664 3.033932 2.600224 4.181765 13 H 3.009858 4.189920 2.300209 4.319307 3.082481 14 H 2.526302 3.956319 3.069683 3.021048 3.209902 15 H 2.689645 3.333764 3.421711 3.040802 2.518450 16 H 3.456625 3.004667 4.177153 2.519379 3.800297 11 12 13 14 15 11 H 0.000000 12 H 4.088387 0.000000 13 H 3.175047 3.851476 0.000000 14 H 2.456711 2.854296 1.822451 0.000000 15 H 3.716861 3.713859 4.704134 4.549434 0.000000 16 H 4.321876 3.014360 5.466332 4.767748 1.812146 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 -0.732179 1.515204 0.291739 2 6 0 -1.356238 0.481266 -0.330092 3 6 0 -1.622848 -0.835706 0.102007 4 6 0 1.794977 0.684317 -0.308958 5 6 0 1.333178 -0.385373 0.412427 6 6 0 0.615982 -1.467673 -0.141652 7 1 0 -0.644656 2.473746 -0.187230 8 1 0 -1.587676 0.647806 -1.368221 9 1 0 1.330219 -0.310379 1.483943 10 1 0 0.617881 -1.610835 -1.202156 11 1 0 0.483482 -2.354438 0.449083 12 1 0 -0.524900 1.505992 1.340795 13 1 0 -2.369789 -1.331989 -0.496628 14 1 0 -1.549219 -1.149035 1.120320 15 1 0 1.833498 0.587849 -1.377240 16 1 0 2.213932 1.589068 0.084506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5191358 3.0840442 2.0896458 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 220.5790443252 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.007143 0.005779 -0.021384 Ang= 2.67 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=4724072. 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) = -231.579983547 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 0.001393934 -0.006109012 0.018156354 2 6 -0.024427942 -0.001136366 -0.015493132 3 6 0.023100220 -0.001461675 -0.038965143 4 6 0.011182041 0.007806369 0.032484782 5 6 -0.014422915 -0.006816475 -0.021372895 6 6 -0.017156256 -0.000218424 0.028107514 7 1 0.003705341 -0.001686247 0.000290047 8 1 -0.002859263 -0.001004345 0.002464558 9 1 0.003336088 0.001717547 -0.002659241 10 1 0.002866328 -0.002142661 -0.001199856 11 1 0.002143528 -0.001825032 -0.001833649 12 1 0.003571706 0.002252279 -0.001425070 13 1 0.017894514 0.000272054 -0.002486326 14 1 -0.009811290 0.005134456 0.001304304 15 1 -0.006038151 -0.002545886 0.000831981 16 1 0.005522116 0.007763416 0.001795773 ------------------------------------------------------------------- Cartesian Forces: Max 0.038965143 RMS 0.012063053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034820484 RMS 0.007542072 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00195 0.00906 0.01035 0.01879 0.02157 Eigenvalues --- 0.02211 0.02349 0.02461 0.02609 0.02816 Eigenvalues --- 0.03073 0.03285 0.03479 0.04278 0.06102 Eigenvalues --- 0.06814 0.09103 0.09515 0.10409 0.11161 Eigenvalues --- 0.11625 0.12266 0.13339 0.13834 0.15603 Eigenvalues --- 0.15903 0.17620 0.21628 0.36029 0.36030 Eigenvalues --- 0.36031 0.36043 0.36058 0.36058 0.36059 Eigenvalues --- 0.36088 0.36367 0.36381 0.41377 0.44643 Eigenvalues --- 0.46523 0.469801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D27 D22 D23 1 0.43756 0.29681 0.27553 0.26039 0.25496 D25 D26 D30 D28 D29 1 0.23911 0.23368 0.23011 0.19369 0.18827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03972 0.01984 -0.02003 0.00195 2 R2 -0.63949 0.05214 -0.03563 0.00906 3 R3 0.00196 -0.00006 -0.01153 0.01035 4 R4 0.00196 -0.00113 0.00612 0.01879 5 R5 -0.03220 -0.02610 0.00465 0.02157 6 R6 0.00002 -0.00109 -0.00028 0.02211 7 R7 0.66045 0.43756 -0.00212 0.02349 8 R8 -0.00168 -0.00208 0.00066 0.02461 9 R9 -0.00086 0.00007 0.00577 0.02609 10 R10 -0.04649 0.01789 0.00315 0.02816 11 R11 -0.00112 -0.00355 0.00291 0.03073 12 R12 -0.00136 0.00182 0.00797 0.03285 13 R13 0.03279 -0.02525 0.01071 0.03479 14 R14 0.00014 0.00084 -0.00952 0.04278 15 R15 0.00192 -0.00151 -0.01224 0.06102 16 R16 0.00203 -0.00047 -0.00235 0.06814 17 A1 0.08464 0.07165 0.00570 0.09103 18 A2 0.00164 -0.01344 0.00185 0.09515 19 A3 -0.00426 -0.01534 -0.00395 0.10409 20 A4 -0.02517 -0.04852 -0.00078 0.11161 21 A5 0.00344 0.05683 -0.00923 0.11625 22 A6 -0.01409 -0.00047 -0.00100 0.12266 23 A7 -0.02302 -0.00154 -0.00214 0.13339 24 A8 0.01024 -0.00326 0.00013 0.13834 25 A9 0.01316 0.00861 -0.00545 0.15603 26 A10 -0.06787 -0.06986 0.00126 0.15903 27 A11 0.00533 0.04328 -0.03659 0.17620 28 A12 0.01120 0.00880 -0.00124 0.21628 29 A13 0.01111 0.01338 0.00012 0.36029 30 A14 -0.00789 -0.04540 0.00060 0.36030 31 A15 0.01308 0.01485 -0.00028 0.36031 32 A16 -0.07912 0.04269 0.00148 0.36043 33 A17 -0.00574 0.02560 0.00000 0.36058 34 A18 0.03437 -0.00860 -0.00019 0.36058 35 A19 0.00571 0.02844 -0.00055 0.36059 36 A20 -0.01421 -0.04643 -0.00547 0.36088 37 A21 0.01331 0.01098 -0.00001 0.36367 38 A22 0.00776 0.03177 0.00279 0.36381 39 A23 -0.00382 -0.01555 0.00379 0.41377 40 A24 -0.00241 -0.00767 -0.00476 0.44643 41 A25 0.09065 0.03166 0.01128 0.46523 42 A26 0.01569 -0.08729 -0.03071 0.46980 43 A27 -0.03044 0.03055 0.000001000.00000 44 A28 -0.00985 0.01998 0.000001000.00000 45 A29 -0.00418 0.00938 0.000001000.00000 46 A30 -0.01534 0.00177 0.000001000.00000 47 D1 0.08128 0.15904 0.000001000.00000 48 D2 0.07618 0.12284 0.000001000.00000 49 D3 0.06983 0.12176 0.000001000.00000 50 D4 0.06472 0.08556 0.000001000.00000 51 D5 -0.00758 -0.01004 0.000001000.00000 52 D6 -0.01269 -0.04624 0.000001000.00000 53 D7 0.02042 0.13615 0.000001000.00000 54 D8 0.04291 0.06237 0.000001000.00000 55 D9 0.09017 0.15585 0.000001000.00000 56 D10 -0.07094 0.06790 0.000001000.00000 57 D11 -0.04845 -0.00589 0.000001000.00000 58 D12 -0.00119 0.08760 0.000001000.00000 59 D13 -0.02796 0.03557 0.000001000.00000 60 D14 -0.00547 -0.03822 0.000001000.00000 61 D15 0.04179 0.05527 0.000001000.00000 62 D16 0.06405 0.04894 0.000001000.00000 63 D17 0.04583 0.04997 0.000001000.00000 64 D18 -0.01610 -0.08702 0.000001000.00000 65 D19 0.06896 0.08395 0.000001000.00000 66 D20 0.05073 0.08498 0.000001000.00000 67 D21 -0.01120 -0.05201 0.000001000.00000 68 D22 0.00417 0.26039 0.000001000.00000 69 D23 0.05537 0.25496 0.000001000.00000 70 D24 0.10068 0.29681 0.000001000.00000 71 D25 -0.07853 0.23911 0.000001000.00000 72 D26 -0.02733 0.23368 0.000001000.00000 73 D27 0.01798 0.27553 0.000001000.00000 74 D28 -0.03648 0.19369 0.000001000.00000 75 D29 0.01472 0.18827 0.000001000.00000 76 D30 0.06003 0.23011 0.000001000.00000 77 D31 -0.07064 0.07275 0.000001000.00000 78 D32 -0.07819 0.02956 0.000001000.00000 79 D33 0.01448 0.02693 0.000001000.00000 80 D34 0.00693 -0.01626 0.000001000.00000 81 D35 -0.04317 0.10835 0.000001000.00000 82 D36 -0.05072 0.06516 0.000001000.00000 83 D37 -0.07939 0.10583 0.000001000.00000 84 D38 -0.00042 -0.00383 0.000001000.00000 85 D39 -0.06843 0.06418 0.000001000.00000 86 D40 -0.07217 0.14724 0.000001000.00000 87 D41 0.00681 0.03758 0.000001000.00000 88 D42 -0.06121 0.10559 0.000001000.00000 RFO step: Lambda0=2.102913086D-02 Lambda=-4.29779726D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10034613 RMS(Int)= 0.06549928 Iteration 2 RMS(Cart)= 0.05523232 RMS(Int)= 0.01265764 Iteration 3 RMS(Cart)= 0.01231895 RMS(Int)= 0.00209830 Iteration 4 RMS(Cart)= 0.00014183 RMS(Int)= 0.00209389 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00209389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56693 -0.01808 0.00000 -0.01344 -0.01012 2.55681 R2 6.23980 -0.00635 0.00000 -0.02902 -0.03239 6.20741 R3 2.03168 -0.00186 0.00000 -0.00507 -0.00507 2.02661 R4 2.02083 0.00273 0.00000 0.00526 0.00526 2.02609 R5 2.66726 0.01430 0.00000 -0.01073 -0.00789 2.65937 R6 2.03443 0.00178 0.00000 0.00343 0.00343 2.03786 R7 7.11122 -0.03482 0.00000 -0.06525 -0.06667 7.04455 R8 2.03756 -0.00229 0.00000 -0.00968 -0.00968 2.02788 R9 2.01817 0.00268 0.00000 0.00760 0.00760 2.02577 R10 2.58961 -0.01313 0.00000 -0.00996 -0.00732 2.58229 R11 2.02828 0.00176 0.00000 -0.00079 -0.00079 2.02749 R12 2.02555 -0.00127 0.00000 -0.00091 -0.00091 2.02463 R13 2.66763 0.01992 0.00000 -0.00210 0.00091 2.66854 R14 2.02983 0.00147 0.00000 0.00560 0.00560 2.03543 R15 2.02224 0.00245 0.00000 0.00441 0.00441 2.02665 R16 2.02904 -0.00085 0.00000 -0.00305 -0.00305 2.02599 A1 0.97627 -0.01623 0.00000 -0.05102 -0.04926 0.92701 A2 2.10841 0.00792 0.00000 0.01082 0.00812 2.11654 A3 2.13125 -0.00392 0.00000 -0.02308 -0.02122 2.11003 A4 2.36557 0.00650 0.00000 -0.02848 -0.02897 2.33660 A5 1.61265 -0.00008 0.00000 0.07302 0.07241 1.68506 A6 2.01412 -0.00160 0.00000 0.00439 0.00452 2.01864 A7 2.28743 -0.00588 0.00000 -0.04100 -0.03624 2.25119 A8 2.00694 0.00368 0.00000 0.01852 0.01618 2.02312 A9 1.98115 0.00184 0.00000 0.02125 0.01893 2.00008 A10 0.94976 0.01574 0.00000 0.02489 0.03212 0.98187 A11 1.97181 -0.00929 0.00000 0.04384 0.04200 2.01381 A12 2.15631 0.00123 0.00000 -0.01204 -0.01285 2.14346 A13 2.42564 -0.00612 0.00000 -0.02668 -0.03128 2.39437 A14 1.73151 -0.00140 0.00000 -0.06493 -0.06928 1.66223 A15 2.02874 0.00429 0.00000 0.02751 0.02282 2.05157 A16 0.82458 -0.01431 0.00000 -0.01953 -0.01423 0.81035 A17 1.67598 -0.00153 0.00000 0.02179 0.02145 1.69742 A18 2.28612 0.00914 0.00000 0.02860 0.02425 2.31037 A19 2.05543 -0.00425 0.00000 0.03865 0.03899 2.09442 A20 2.21100 0.00633 0.00000 -0.06508 -0.06554 2.14547 A21 2.01218 -0.00148 0.00000 0.02202 0.02082 2.03300 A22 2.16888 0.00051 0.00000 0.04350 0.04465 2.21353 A23 2.06186 0.00045 0.00000 -0.02481 -0.02607 2.03579 A24 2.03049 -0.00090 0.00000 -0.00989 -0.01051 2.01999 A25 1.00429 0.00977 0.00000 0.07365 0.07526 1.07955 A26 1.82518 0.00133 0.00000 -0.12303 -0.12563 1.69955 A27 2.24398 -0.00351 0.00000 0.05999 0.05964 2.30361 A28 2.08363 0.00012 0.00000 0.01237 0.01521 2.09883 A29 2.07139 -0.00434 0.00000 0.00663 0.00231 2.07369 A30 2.02079 0.00070 0.00000 -0.00134 -0.00126 2.01954 D1 0.96111 -0.01030 0.00000 0.06109 0.06214 1.02324 D2 -2.03709 -0.00730 0.00000 0.06995 0.06994 -1.96715 D3 -3.10788 -0.00933 0.00000 0.00959 0.01087 -3.09701 D4 0.17710 -0.00632 0.00000 0.01846 0.01868 0.19579 D5 -0.23637 0.00125 0.00000 -0.02511 -0.02433 -0.26070 D6 3.04862 0.00426 0.00000 -0.01625 -0.01652 3.03210 D7 3.04991 -0.00327 0.00000 0.11867 0.11605 -3.11723 D8 1.02859 -0.00246 0.00000 0.03394 0.03497 1.06356 D9 -1.44036 -0.00095 0.00000 0.14903 0.15062 -1.28973 D10 1.28429 0.00264 0.00000 0.13462 0.13121 1.41551 D11 -0.73702 0.00346 0.00000 0.04989 0.05013 -0.68689 D12 3.07721 0.00497 0.00000 0.16498 0.16579 -3.04019 D13 -1.00145 -0.00062 0.00000 0.05270 0.04951 -0.95195 D14 -3.02277 0.00020 0.00000 -0.03203 -0.03158 -3.05435 D15 0.79147 0.00171 0.00000 0.08306 0.08408 0.87554 D16 -1.07354 -0.00300 0.00000 0.05383 0.05260 -1.02093 D17 2.85744 0.00087 0.00000 0.11532 0.11384 2.97129 D18 0.25661 0.00731 0.00000 -0.01135 -0.01148 0.24513 D19 1.92633 -0.00584 0.00000 0.04498 0.04477 1.97110 D20 -0.42588 -0.00197 0.00000 0.10647 0.10601 -0.31986 D21 -3.02671 0.00447 0.00000 -0.02020 -0.01931 -3.04602 D22 2.77805 -0.00103 0.00000 0.30024 0.30027 3.07832 D23 -1.36341 0.00112 0.00000 0.34259 0.34146 -1.02196 D24 0.92924 0.00512 0.00000 0.43106 0.43010 1.35934 D25 -2.02564 0.00711 0.00000 0.42851 0.42906 -1.59658 D26 0.11609 0.00927 0.00000 0.47086 0.47024 0.58633 D27 2.40874 0.01327 0.00000 0.55933 0.55889 2.96763 D28 0.59783 0.00110 0.00000 0.27368 0.27475 0.87258 D29 2.73955 0.00326 0.00000 0.31603 0.31593 3.05548 D30 -1.25098 0.00725 0.00000 0.40450 0.40458 -0.84641 D31 0.96400 -0.00959 0.00000 -0.01160 -0.00797 0.95603 D32 -1.94534 -0.00980 0.00000 -0.05562 -0.05332 -1.99866 D33 -0.27557 0.00047 0.00000 0.01500 0.01623 -0.25934 D34 3.09827 0.00027 0.00000 -0.02901 -0.02911 3.06916 D35 2.97389 -0.00646 0.00000 0.06502 0.06755 3.04144 D36 0.06455 -0.00666 0.00000 0.02100 0.02220 0.08676 D37 -1.28545 -0.00558 0.00000 0.15593 0.15609 -1.12936 D38 0.26947 0.00169 0.00000 0.02819 0.02799 0.29746 D39 2.90992 -0.00576 0.00000 0.06612 0.06464 2.97457 D40 1.62768 -0.00522 0.00000 0.19726 0.19912 1.82679 D41 -3.10059 0.00205 0.00000 0.06952 0.07102 -3.02957 D42 -0.46014 -0.00540 0.00000 0.10745 0.10767 -0.35247 Item Value Threshold Converged? Maximum Force 0.034820 0.000450 NO RMS Force 0.007542 0.000300 NO Maximum Displacement 0.512451 0.001800 NO RMS Displacement 0.152757 0.001200 NO Predicted change in Energy=-1.308442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.392698 2.391210 -0.414266 2 6 0 -4.832221 1.865698 0.699436 3 6 0 -3.955832 2.470694 1.619412 4 6 0 -3.225749 2.131359 -2.020429 5 6 0 -2.568066 2.723263 -0.979087 6 6 0 -2.184808 2.114029 0.235845 7 1 0 -6.081871 1.825807 -1.010482 8 1 0 -4.969480 0.805466 0.840827 9 1 0 -2.472191 3.795478 -1.015295 10 1 0 -2.152772 1.045188 0.317812 11 1 0 -1.539008 2.651161 0.902061 12 1 0 -5.392019 3.449865 -0.583900 13 1 0 -3.770223 1.909696 2.515177 14 1 0 -3.790310 3.529259 1.654167 15 1 0 -3.294311 1.061954 -2.073254 16 1 0 -3.565739 2.674879 -2.878840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353007 0.000000 3 C 2.491334 1.407278 0.000000 4 C 2.709788 3.170014 3.727816 0.000000 5 C 2.899625 2.946057 2.956667 1.366488 0.000000 6 C 3.284819 2.699144 2.275521 2.484880 1.412130 7 H 1.072433 2.118262 3.442711 3.044797 3.626739 8 H 2.066145 1.078390 2.099205 3.603523 3.571669 9 H 3.295841 3.497727 3.301201 2.085051 1.077102 10 H 3.583969 2.828130 2.641450 2.792565 2.161100 11 H 4.080590 3.391645 2.527489 3.414123 2.145431 12 H 1.072161 2.114216 2.806420 2.914584 2.942590 13 H 3.383181 2.103970 1.073110 4.573544 3.783774 14 H 2.853282 2.182779 1.071991 3.971839 3.012895 15 H 2.987037 3.270930 4.007237 1.072902 2.117683 16 H 3.080970 3.881083 4.519749 1.071390 2.146335 6 7 8 9 10 6 C 0.000000 7 H 4.101647 0.000000 8 H 3.135720 2.388693 0.000000 9 H 2.115470 4.112106 4.315300 0.000000 10 H 1.072458 4.220373 2.874866 3.072996 0.000000 11 H 1.072106 4.997663 3.895956 2.420030 1.815821 12 H 3.569685 1.815333 3.033354 2.971691 4.133798 13 H 2.783998 4.216755 2.336876 4.207765 2.862155 14 H 2.567519 3.905554 3.077501 2.989036 3.261592 15 H 2.769440 3.079521 3.371030 3.044227 2.649640 16 H 3.452938 3.246938 4.393304 2.434007 3.856287 11 12 13 14 15 11 H 0.000000 12 H 4.206150 0.000000 13 H 2.851356 3.821861 0.000000 14 H 2.530826 2.753310 1.834319 0.000000 15 H 3.802521 3.510082 4.690294 4.497475 0.000000 16 H 4.289919 3.033588 5.451856 4.618284 1.823230 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 -0.755429 1.533160 0.216091 2 6 0 -1.363505 0.453274 -0.326787 3 6 0 -1.573367 -0.820004 0.234599 4 6 0 1.793317 0.717600 -0.210179 5 6 0 1.357355 -0.447965 0.354344 6 6 0 0.559995 -1.439058 -0.258896 7 1 0 -0.698471 2.464385 -0.312765 8 1 0 -1.612067 0.528869 -1.373414 9 1 0 1.496986 -0.551606 1.417317 10 1 0 0.457413 -1.466091 -1.326095 11 1 0 0.419524 -2.374502 0.245706 12 1 0 -0.563096 1.585022 1.269584 13 1 0 -2.223129 -1.467070 -0.322787 14 1 0 -1.451811 -1.020890 1.280559 15 1 0 1.742081 0.850686 -1.273561 16 1 0 2.322365 1.469146 0.340424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343450 3.1272631 2.1022168 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 221.2783747889 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007846 -0.007985 -0.001039 Ang= -1.29 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=4724101. 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) = -231.595417965 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001263957 0.003223778 0.015967868 2 6 -0.026156804 -0.006842285 -0.013376782 3 6 0.037280330 -0.009232851 -0.041614192 4 6 0.012046068 0.002839792 0.032044132 5 6 -0.009823861 0.002432155 -0.021721136 6 6 -0.026231959 0.004976777 0.032443577 7 1 0.003676997 -0.002458464 -0.001755297 8 1 -0.001554110 0.000483614 0.002442230 9 1 0.002180703 0.000033138 -0.000599871 10 1 0.002109534 -0.000572087 -0.001908988 11 1 0.006967222 -0.001876028 -0.004018658 12 1 0.002924575 0.000415999 -0.002686206 13 1 0.008384739 0.003320579 0.000804424 14 1 -0.007923625 0.000936467 0.002107568 15 1 -0.004058823 -0.000268600 0.000595848 16 1 0.001442969 0.002588015 0.001275484 ------------------------------------------------------------------- Cartesian Forces: Max 0.041614192 RMS 0.013078086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035504850 RMS 0.007254219 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05591 0.00654 0.01022 0.01545 0.02197 Eigenvalues --- 0.02211 0.02218 0.02359 0.02581 0.02834 Eigenvalues --- 0.02970 0.03123 0.03730 0.04961 0.06293 Eigenvalues --- 0.06737 0.08801 0.09664 0.10062 0.11411 Eigenvalues --- 0.11526 0.12282 0.13148 0.13825 0.15413 Eigenvalues --- 0.15853 0.15935 0.21820 0.36028 0.36030 Eigenvalues --- 0.36030 0.36040 0.36056 0.36058 0.36058 Eigenvalues --- 0.36103 0.36367 0.36383 0.41488 0.44690 Eigenvalues --- 0.44970 0.466771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D18 D3 A10 1 0.37838 0.26526 -0.24442 0.23205 -0.22691 D39 D32 D42 D31 A16 1 0.21001 0.20017 0.18963 0.18268 0.17531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04171 0.04528 -0.05823 -0.05591 2 R2 -0.64207 0.14355 0.00613 0.00654 3 R3 0.00210 0.00134 0.00162 0.01022 4 R4 0.00183 -0.00616 -0.01707 0.01545 5 R5 -0.03483 -0.10623 0.00235 0.02197 6 R6 -0.00007 -0.00112 -0.00069 0.02211 7 R7 0.66390 0.37838 -0.00489 0.02218 8 R8 -0.00142 -0.00147 0.00151 0.02359 9 R9 -0.00106 0.00186 0.00138 0.02581 10 R10 -0.04134 0.03505 -0.00046 0.02834 11 R11 -0.00110 -0.00396 -0.00146 0.02970 12 R12 -0.00134 0.00192 0.00228 0.03123 13 R13 0.03367 -0.11579 -0.00420 0.03730 14 R14 -0.00001 -0.00275 -0.00394 0.04961 15 R15 0.00181 -0.00377 -0.00991 0.06293 16 R16 0.00211 -0.00488 -0.00400 0.06737 17 A1 0.09022 0.16936 0.00144 0.08801 18 A2 -0.00123 -0.06840 0.00052 0.09664 19 A3 -0.00485 0.02355 -0.00075 0.10062 20 A4 -0.02460 -0.08310 -0.00004 0.11411 21 A5 0.00375 0.01127 0.00472 0.11526 22 A6 -0.01286 0.01744 -0.00068 0.12282 23 A7 -0.01411 0.01202 -0.00467 0.13148 24 A8 0.00632 -0.02402 -0.00157 0.13825 25 A9 0.00830 0.02263 -0.01484 0.15413 26 A10 -0.07216 -0.22691 0.00424 0.15853 27 A11 0.00072 0.10005 0.00755 0.15935 28 A12 0.00782 0.03195 0.00360 0.21820 29 A13 0.01535 0.02273 0.00067 0.36028 30 A14 -0.00346 0.00769 0.00033 0.36030 31 A15 0.01339 -0.03566 -0.00017 0.36030 32 A16 -0.07441 0.17531 0.00079 0.36040 33 A17 -0.00300 0.00773 0.00047 0.36056 34 A18 0.02505 -0.10144 -0.00014 0.36058 35 A19 0.00507 0.03479 -0.00003 0.36058 36 A20 -0.00930 -0.03950 -0.00013 0.36103 37 A21 0.01152 -0.00353 0.00015 0.36367 38 A22 -0.00038 -0.03216 0.00032 0.36383 39 A23 0.00044 -0.00218 0.00960 0.41488 40 A24 0.00084 0.03118 -0.01016 0.44690 41 A25 0.08583 -0.14908 -0.01283 0.44970 42 A26 0.01165 -0.01839 0.00027 0.46677 43 A27 -0.02832 -0.09973 0.000001000.00000 44 A28 -0.00733 0.05621 0.000001000.00000 45 A29 -0.00294 0.07317 0.000001000.00000 46 A30 -0.01720 0.01118 0.000001000.00000 47 D1 0.07976 0.26526 0.000001000.00000 48 D2 0.07446 0.17298 0.000001000.00000 49 D3 0.06960 0.23205 0.000001000.00000 50 D4 0.06430 0.13976 0.000001000.00000 51 D5 -0.00681 0.12769 0.000001000.00000 52 D6 -0.01211 0.03540 0.000001000.00000 53 D7 0.01119 0.07305 0.000001000.00000 54 D8 0.04005 -0.02589 0.000001000.00000 55 D9 0.08391 0.08800 0.000001000.00000 56 D10 -0.07729 -0.01519 0.000001000.00000 57 D11 -0.04844 -0.11413 0.000001000.00000 58 D12 -0.00457 -0.00024 0.000001000.00000 59 D13 -0.03151 0.03195 0.000001000.00000 60 D14 -0.00265 -0.06699 0.000001000.00000 61 D15 0.04122 0.04690 0.000001000.00000 62 D16 0.06044 -0.02602 0.000001000.00000 63 D17 0.04556 0.00413 0.000001000.00000 64 D18 -0.01573 -0.24442 0.000001000.00000 65 D19 0.06557 0.06193 0.000001000.00000 66 D20 0.05069 0.09208 0.000001000.00000 67 D21 -0.01060 -0.15648 0.000001000.00000 68 D22 -0.00496 0.12459 0.000001000.00000 69 D23 0.04384 0.07770 0.000001000.00000 70 D24 0.08854 -0.03335 0.000001000.00000 71 D25 -0.08959 0.03097 0.000001000.00000 72 D26 -0.04079 -0.01592 0.000001000.00000 73 D27 0.00391 -0.12697 0.000001000.00000 74 D28 -0.04476 0.00434 0.000001000.00000 75 D29 0.00404 -0.04255 0.000001000.00000 76 D30 0.04874 -0.15360 0.000001000.00000 77 D31 -0.06669 0.18268 0.000001000.00000 78 D32 -0.07280 0.20017 0.000001000.00000 79 D33 0.01670 0.04253 0.000001000.00000 80 D34 0.01059 0.06002 0.000001000.00000 81 D35 -0.04031 0.10594 0.000001000.00000 82 D36 -0.04642 0.12343 0.000001000.00000 83 D37 -0.07598 0.02902 0.000001000.00000 84 D38 0.00118 -0.12974 0.000001000.00000 85 D39 -0.06912 0.21001 0.000001000.00000 86 D40 -0.06995 0.00865 0.000001000.00000 87 D41 0.00720 -0.15012 0.000001000.00000 88 D42 -0.06309 0.18963 0.000001000.00000 RFO step: Lambda0=3.663542875D-02 Lambda=-1.67144081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.08565851 RMS(Int)= 0.00445910 Iteration 2 RMS(Cart)= 0.00580652 RMS(Int)= 0.00286820 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00286817 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00286817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55681 -0.00911 0.00000 0.01076 0.01053 2.56734 R2 6.20741 -0.00750 0.00000 0.10286 0.10376 6.31117 R3 2.02661 -0.00009 0.00000 0.00035 0.00035 2.02696 R4 2.02609 0.00084 0.00000 -0.00227 -0.00227 2.02382 R5 2.65937 0.01626 0.00000 -0.04360 -0.04249 2.61688 R6 2.03786 0.00004 0.00000 -0.00013 -0.00013 2.03773 R7 7.04455 -0.03550 0.00000 -0.15698 -0.15844 6.88612 R8 2.02788 0.00039 0.00000 -0.00123 -0.00123 2.02665 R9 2.02577 -0.00023 0.00000 0.00146 0.00146 2.02723 R10 2.58229 -0.00764 0.00000 0.00477 0.00584 2.58813 R11 2.02749 0.00050 0.00000 -0.00172 -0.00172 2.02577 R12 2.02463 -0.00017 0.00000 0.00067 0.00067 2.02531 R13 2.66854 0.01812 0.00000 -0.04854 -0.04882 2.61972 R14 2.03543 0.00025 0.00000 -0.00052 -0.00052 2.03491 R15 2.02665 0.00049 0.00000 -0.00110 -0.00110 2.02555 R16 2.02599 0.00076 0.00000 -0.00196 -0.00196 2.02403 A1 0.92701 -0.01704 0.00000 0.01761 0.01856 0.94557 A2 2.11654 0.00692 0.00000 -0.02216 -0.02222 2.09431 A3 2.11003 -0.00143 0.00000 0.01713 0.01687 2.12690 A4 2.33660 0.00749 0.00000 -0.02547 -0.02705 2.30956 A5 1.68506 -0.00108 0.00000 0.00221 0.00280 1.68786 A6 2.01864 -0.00222 0.00000 0.00863 0.00874 2.02738 A7 2.25119 -0.00240 0.00000 -0.00895 -0.01110 2.24009 A8 2.02312 0.00289 0.00000 -0.00189 -0.00115 2.02198 A9 2.00008 -0.00095 0.00000 0.01448 0.01555 2.01563 A10 0.98187 0.01445 0.00000 -0.09273 -0.08911 0.89276 A11 2.01381 -0.00612 0.00000 0.05972 0.05531 2.06912 A12 2.14346 0.00039 0.00000 0.03020 0.02247 2.16593 A13 2.39437 -0.00483 0.00000 -0.01594 -0.01451 2.37985 A14 1.66223 -0.00104 0.00000 -0.01656 -0.01484 1.64739 A15 2.05157 0.00232 0.00000 -0.01851 -0.02440 2.02717 A16 0.81035 -0.01424 0.00000 0.08698 0.08910 0.89945 A17 1.69742 -0.00070 0.00000 -0.00319 -0.00501 1.69242 A18 2.31037 0.00734 0.00000 -0.05443 -0.05694 2.25343 A19 2.09442 -0.00306 0.00000 0.01694 0.01552 2.10994 A20 2.14547 0.00650 0.00000 -0.00426 -0.00070 2.14477 A21 2.03300 -0.00229 0.00000 -0.01295 -0.01513 2.01787 A22 2.21353 0.00166 0.00000 -0.01960 -0.01678 2.19675 A23 2.03579 0.00063 0.00000 -0.00304 -0.00474 2.03105 A24 2.01999 -0.00244 0.00000 0.01435 0.01192 2.03191 A25 1.07955 0.00865 0.00000 -0.08910 -0.08488 0.99466 A26 1.69955 -0.00026 0.00000 -0.04124 -0.03855 1.66100 A27 2.30361 0.00009 0.00000 -0.06875 -0.06840 2.23522 A28 2.09883 -0.00042 0.00000 0.05301 0.04216 2.14099 A29 2.07369 -0.00383 0.00000 0.05168 0.04106 2.11475 A30 2.01954 0.00030 0.00000 0.00641 -0.00679 2.01274 D1 1.02324 -0.01401 0.00000 0.10985 0.11248 1.13572 D2 -1.96715 -0.01006 0.00000 0.07748 0.07976 -1.88739 D3 -3.09701 -0.01178 0.00000 0.09247 0.09343 -3.00358 D4 0.19579 -0.00783 0.00000 0.06010 0.06071 0.25649 D5 -0.26070 0.00065 0.00000 0.10806 0.10842 -0.15228 D6 3.03210 0.00460 0.00000 0.07568 0.07570 3.10779 D7 -3.11723 -0.00567 0.00000 0.02247 0.02348 -3.09374 D8 1.06356 -0.00391 0.00000 -0.07538 -0.07297 0.99059 D9 -1.28973 -0.00416 0.00000 0.04528 0.04546 -1.24427 D10 1.41551 0.00264 0.00000 0.02608 0.02568 1.44119 D11 -0.68689 0.00441 0.00000 -0.07177 -0.07077 -0.75766 D12 -3.04019 0.00415 0.00000 0.04889 0.04766 -2.99252 D13 -0.95195 -0.00036 0.00000 0.03647 0.03628 -0.91566 D14 -3.05435 0.00141 0.00000 -0.06138 -0.06018 -3.11452 D15 0.87554 0.00115 0.00000 0.05929 0.05826 0.93380 D16 -1.02093 -0.00360 0.00000 -0.03715 -0.03628 -1.05721 D17 2.97129 -0.00132 0.00000 0.01444 0.01571 2.98700 D18 0.24513 0.00730 0.00000 -0.17131 -0.17231 0.07282 D19 1.97110 -0.00723 0.00000 -0.00627 -0.00484 1.96626 D20 -0.31986 -0.00495 0.00000 0.04531 0.04715 -0.27271 D21 -3.04602 0.00367 0.00000 -0.14043 -0.14087 3.09630 D22 3.07832 -0.00558 0.00000 0.09132 0.08911 -3.11575 D23 -1.02196 -0.00204 0.00000 0.07513 0.07559 -0.94637 D24 1.35934 0.00128 0.00000 -0.01474 -0.01315 1.34619 D25 -1.59658 0.00291 0.00000 0.09904 0.09636 -1.50022 D26 0.58633 0.00645 0.00000 0.08285 0.08284 0.66917 D27 2.96763 0.00977 0.00000 -0.00702 -0.00590 2.96172 D28 0.87258 -0.00140 0.00000 0.00556 0.00304 0.87562 D29 3.05548 0.00213 0.00000 -0.01063 -0.01048 3.04500 D30 -0.84641 0.00546 0.00000 -0.10050 -0.09922 -0.94563 D31 0.95603 -0.01065 0.00000 0.07513 0.07270 1.02873 D32 -1.99866 -0.00944 0.00000 0.12874 0.12628 -1.87238 D33 -0.25934 0.00056 0.00000 0.01705 0.01645 -0.24289 D34 3.06916 0.00177 0.00000 0.07067 0.07003 3.13919 D35 3.04144 -0.00807 0.00000 0.02019 0.02010 3.06154 D36 0.08676 -0.00685 0.00000 0.07380 0.07368 0.16043 D37 -1.12936 -0.00321 0.00000 0.06084 0.06035 -1.06901 D38 0.29746 0.00248 0.00000 -0.08597 -0.08885 0.20862 D39 2.97457 -0.00692 0.00000 0.18187 0.18359 -3.12503 D40 1.82679 -0.00413 0.00000 0.00608 0.00520 1.83199 D41 -3.02957 0.00156 0.00000 -0.14074 -0.14400 3.10962 D42 -0.35247 -0.00784 0.00000 0.12711 0.12844 -0.22403 Item Value Threshold Converged? Maximum Force 0.035505 0.000450 NO RMS Force 0.007254 0.000300 NO Maximum Displacement 0.307692 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy= 1.045810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.329034 2.407980 -0.474838 2 6 0 -4.793637 1.861926 0.648064 3 6 0 -4.037948 2.482136 1.628846 4 6 0 -3.320042 2.125120 -1.925829 5 6 0 -2.553566 2.716575 -0.957098 6 6 0 -2.069935 2.098688 0.185762 7 1 0 -6.000453 1.833497 -1.082852 8 1 0 -4.882652 0.791109 0.738641 9 1 0 -2.500487 3.791862 -0.979392 10 1 0 -2.100254 1.036476 0.326148 11 1 0 -1.487429 2.639233 0.903878 12 1 0 -5.321745 3.464755 -0.648412 13 1 0 -3.813459 1.936684 2.524532 14 1 0 -3.826435 3.533628 1.650104 15 1 0 -3.421659 1.058979 -1.972594 16 1 0 -3.728562 2.666356 -2.755776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358577 0.000000 3 C 2.469390 1.384795 0.000000 4 C 2.494280 2.977529 3.643976 0.000000 5 C 2.833908 2.885289 2.990896 1.369578 0.000000 6 C 3.339728 2.772784 2.470344 2.454034 1.386295 7 H 1.072621 2.110280 3.409613 2.824935 3.560432 8 H 2.070280 1.078322 2.089393 3.364630 3.465198 9 H 3.189104 3.410543 3.298799 2.084572 1.076827 10 H 3.598280 2.835368 2.746200 2.782881 2.162162 11 H 4.088064 3.405975 2.656202 3.410282 2.146128 12 H 1.070960 2.128099 2.792772 2.726395 2.884073 13 H 3.393421 2.118364 1.072459 4.481593 3.783822 14 H 2.835536 2.175810 1.072765 3.876547 3.014179 15 H 2.775096 3.065110 3.921168 1.071994 2.128953 16 H 2.798384 3.656176 4.399383 1.071746 2.149042 6 7 8 9 10 6 C 0.000000 7 H 4.138681 0.000000 8 H 3.150685 2.377791 0.000000 9 H 2.099952 4.011940 4.198913 0.000000 10 H 1.071877 4.222804 2.823490 3.075186 0.000000 11 H 1.071071 4.996368 3.869162 2.429310 1.810568 12 H 3.624397 1.819447 3.043863 2.859378 4.150217 13 H 2.921638 4.219811 2.375904 4.176489 2.928880 14 H 2.699749 3.884050 3.076974 2.956192 3.311847 15 H 2.750755 2.835788 3.091448 3.050190 2.651572 16 H 3.424316 2.941737 4.130307 2.435257 3.847876 11 12 13 14 15 11 H 0.000000 12 H 4.218183 0.000000 13 H 2.920704 3.831122 0.000000 14 H 2.612996 2.742967 1.820721 0.000000 15 H 3.809533 3.339392 4.598697 4.405868 0.000000 16 H 4.291444 2.759829 5.331162 4.491494 1.814174 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 -0.743636 1.488835 0.210136 2 6 0 -1.322293 0.393259 -0.347182 3 6 0 -1.601499 -0.826477 0.246071 4 6 0 1.621868 0.813140 -0.201275 5 6 0 1.357502 -0.406695 0.362511 6 6 0 0.728078 -1.471494 -0.263462 7 1 0 -0.703906 2.410873 -0.336475 8 1 0 -1.496142 0.442809 -1.410243 9 1 0 1.455697 -0.470247 1.432967 10 1 0 0.551531 -1.499109 -1.320339 11 1 0 0.545472 -2.390392 0.255648 12 1 0 -0.555383 1.555211 1.262328 13 1 0 -2.192619 -1.537419 -0.297349 14 1 0 -1.441151 -1.040703 1.284926 15 1 0 1.548564 0.957156 -1.261018 16 1 0 2.047824 1.628409 0.348760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4827131 3.2640573 2.1579568 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 222.7975656298 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.003395 0.003262 -0.020881 Ang= 2.45 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=4724184. 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) = -231.586386086 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011401777 0.002458179 -0.017786120 2 6 -0.011876434 -0.004904987 0.019085677 3 6 0.020219804 -0.010469436 -0.029479856 4 6 -0.019440667 -0.002673974 0.021554879 5 6 0.009517056 0.002915308 0.003627264 6 6 -0.020512633 0.008894507 0.011595636 7 1 0.001877216 -0.000189810 -0.001753984 8 1 -0.004770362 0.000971641 0.004414543 9 1 0.005823623 -0.000100503 -0.002335465 10 1 0.002235213 -0.000853973 -0.005098889 11 1 0.005110672 0.000851157 -0.003859344 12 1 -0.002328896 0.001407502 0.002390696 13 1 0.005612730 -0.000377742 -0.001015128 14 1 -0.008830727 0.000702477 -0.000711814 15 1 0.002090053 -0.001075326 -0.000742491 16 1 0.003871575 0.002444981 0.000114394 ------------------------------------------------------------------- Cartesian Forces: Max 0.029479856 RMS 0.009442860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022959265 RMS 0.003977095 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08330 0.00318 0.00835 0.01053 0.02176 Eigenvalues --- 0.02214 0.02305 0.02546 0.02801 0.02881 Eigenvalues --- 0.03055 0.03336 0.03759 0.04981 0.06414 Eigenvalues --- 0.06849 0.08894 0.09512 0.09931 0.11199 Eigenvalues --- 0.11865 0.12570 0.13186 0.13775 0.15631 Eigenvalues --- 0.15944 0.16324 0.21763 0.36027 0.36029 Eigenvalues --- 0.36030 0.36040 0.36056 0.36058 0.36058 Eigenvalues --- 0.36111 0.36366 0.36386 0.41356 0.44543 Eigenvalues --- 0.45455 0.468261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D1 A16 D18 A10 1 0.27449 0.24567 0.23602 -0.23000 -0.22927 D42 D3 D32 A1 D2 1 0.22800 0.22280 0.20921 0.19157 0.17981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03843 0.08289 -0.01370 -0.08330 2 R2 -0.64469 0.13197 -0.02470 0.00318 3 R3 0.00196 0.00088 -0.00988 0.00835 4 R4 0.00173 -0.00379 -0.00101 0.01053 5 R5 -0.03863 -0.12049 0.00231 0.02176 6 R6 -0.00005 -0.00122 -0.00111 0.02214 7 R7 0.66050 0.12958 0.00129 0.02305 8 R8 -0.00149 -0.00104 0.00137 0.02546 9 R9 -0.00120 -0.00054 -0.00001 0.02801 10 R10 -0.03697 0.06101 0.00163 0.02881 11 R11 -0.00117 -0.00148 0.00085 0.03055 12 R12 -0.00147 0.00074 0.00190 0.03336 13 R13 0.03734 -0.13976 -0.00272 0.03759 14 R14 0.00000 -0.00176 -0.00278 0.04981 15 R15 0.00170 -0.00341 0.00273 0.06414 16 R16 0.00201 -0.00405 0.00200 0.06849 17 A1 0.08515 0.19157 0.00336 0.08894 18 A2 0.00080 -0.06453 0.00008 0.09512 19 A3 -0.00390 0.01483 0.00012 0.09931 20 A4 -0.02495 -0.07712 -0.00021 0.11199 21 A5 0.00538 0.00661 -0.00268 0.11865 22 A6 -0.01388 0.01563 -0.00011 0.12570 23 A7 -0.00528 -0.00103 -0.00182 0.13186 24 A8 0.00070 -0.01536 -0.00042 0.13775 25 A9 0.00477 0.02239 0.00255 0.15631 26 A10 -0.07235 -0.22927 0.00062 0.15944 27 A11 -0.00086 0.09386 0.00892 0.16324 28 A12 0.00008 -0.00127 -0.00361 0.21763 29 A13 0.01925 0.02333 0.00131 0.36027 30 A14 0.00017 0.00021 0.00051 0.36029 31 A15 0.01179 -0.03648 -0.00016 0.36030 32 A16 -0.07689 0.23602 0.00020 0.36040 33 A17 -0.00540 -0.00486 0.00029 0.36056 34 A18 0.02977 -0.10651 -0.00026 0.36058 35 A19 0.00575 0.02508 0.00000 0.36058 36 A20 -0.01293 -0.03199 0.00033 0.36111 37 A21 0.01482 -0.00969 0.00023 0.36366 38 A22 -0.00473 -0.04023 -0.00004 0.36386 39 A23 0.00147 0.00268 0.00248 0.41356 40 A24 0.00422 0.02808 -0.00156 0.44543 41 A25 0.08542 -0.17919 0.01703 0.45455 42 A26 0.00621 -0.02938 0.00542 0.46826 43 A27 -0.02971 -0.07305 0.000001000.00000 44 A28 -0.00228 0.02062 0.000001000.00000 45 A29 0.00655 0.05447 0.000001000.00000 46 A30 -0.01556 -0.01444 0.000001000.00000 47 D1 0.07611 0.24567 0.000001000.00000 48 D2 0.07363 0.17981 0.000001000.00000 49 D3 0.06330 0.22280 0.000001000.00000 50 D4 0.06082 0.15694 0.000001000.00000 51 D5 -0.00858 0.08538 0.000001000.00000 52 D6 -0.01106 0.01952 0.000001000.00000 53 D7 0.00228 0.08918 0.000001000.00000 54 D8 0.04046 -0.02267 0.000001000.00000 55 D9 0.07823 0.08294 0.000001000.00000 56 D10 -0.08088 -0.01253 0.000001000.00000 57 D11 -0.04270 -0.12438 0.000001000.00000 58 D12 -0.00493 -0.01878 0.000001000.00000 59 D13 -0.03753 0.03430 0.000001000.00000 60 D14 0.00064 -0.07755 0.000001000.00000 61 D15 0.03842 0.02805 0.000001000.00000 62 D16 0.07043 0.02683 0.000001000.00000 63 D17 0.04933 0.06602 0.000001000.00000 64 D18 -0.01102 -0.23000 0.000001000.00000 65 D19 0.07268 0.09034 0.000001000.00000 66 D20 0.05158 0.12952 0.000001000.00000 67 D21 -0.00877 -0.16649 0.000001000.00000 68 D22 0.00334 0.13421 0.000001000.00000 69 D23 0.04606 0.07903 0.000001000.00000 70 D24 0.08890 -0.03544 0.000001000.00000 71 D25 -0.08601 0.03767 0.000001000.00000 72 D26 -0.04328 -0.01752 0.000001000.00000 73 D27 -0.00044 -0.13199 0.000001000.00000 74 D28 -0.04043 -0.00264 0.000001000.00000 75 D29 0.00230 -0.05782 0.000001000.00000 76 D30 0.04514 -0.17229 0.000001000.00000 77 D31 -0.06841 0.16584 0.000001000.00000 78 D32 -0.07392 0.20921 0.000001000.00000 79 D33 0.01276 -0.00677 0.000001000.00000 80 D34 0.00726 0.03660 0.000001000.00000 81 D35 -0.04698 0.12062 0.000001000.00000 82 D36 -0.05248 0.16400 0.000001000.00000 83 D37 -0.07916 0.10011 0.000001000.00000 84 D38 0.00596 -0.11635 0.000001000.00000 85 D39 -0.06874 0.27449 0.000001000.00000 86 D40 -0.07400 0.05362 0.000001000.00000 87 D41 0.01113 -0.16284 0.000001000.00000 88 D42 -0.06358 0.22800 0.000001000.00000 RFO step: Lambda0=2.194328856D-03 Lambda=-2.59048478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05419816 RMS(Int)= 0.00850032 Iteration 2 RMS(Cart)= 0.01311209 RMS(Int)= 0.00032211 Iteration 3 RMS(Cart)= 0.00003181 RMS(Int)= 0.00032148 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56734 0.01323 0.00000 0.02838 0.02827 2.59561 R2 6.31117 -0.00547 0.00000 -0.04206 -0.04176 6.26941 R3 2.02696 -0.00008 0.00000 0.00002 0.00002 2.02698 R4 2.02382 0.00099 0.00000 0.00165 0.00165 2.02547 R5 2.61688 -0.00259 0.00000 -0.01309 -0.01299 2.60389 R6 2.03773 -0.00020 0.00000 -0.00051 -0.00051 2.03722 R7 6.88612 -0.02296 0.00000 -0.28134 -0.28161 6.60451 R8 2.02665 0.00052 0.00000 0.00091 0.00091 2.02757 R9 2.02723 -0.00107 0.00000 -0.00228 -0.00228 2.02495 R10 2.58813 0.00790 0.00000 0.01712 0.01718 2.60531 R11 2.02577 0.00090 0.00000 0.00162 0.00162 2.02740 R12 2.02531 -0.00033 0.00000 -0.00061 -0.00061 2.02469 R13 2.61972 -0.00451 0.00000 -0.01997 -0.02009 2.59963 R14 2.03491 0.00024 0.00000 0.00053 0.00053 2.03544 R15 2.02555 0.00012 0.00000 -0.00001 -0.00001 2.02555 R16 2.02403 0.00062 0.00000 0.00111 0.00111 2.02514 A1 0.94557 -0.00176 0.00000 0.00644 0.00655 0.95212 A2 2.09431 0.00094 0.00000 -0.00036 -0.00050 2.09381 A3 2.12690 -0.00062 0.00000 -0.00097 -0.00096 2.12595 A4 2.30956 0.00291 0.00000 0.01406 0.01377 2.32332 A5 1.68786 -0.00157 0.00000 -0.00594 -0.00573 1.68213 A6 2.02738 -0.00019 0.00000 -0.00265 -0.00265 2.02473 A7 2.24009 -0.00234 0.00000 -0.00902 -0.00943 2.23066 A8 2.02198 0.00235 0.00000 0.00850 0.00844 2.03042 A9 2.01563 -0.00039 0.00000 -0.00239 -0.00231 2.01332 A10 0.89276 0.00163 0.00000 -0.02062 -0.02058 0.87218 A11 2.06912 0.00076 0.00000 0.01159 0.01141 2.08053 A12 2.16593 -0.00316 0.00000 -0.00801 -0.00874 2.15719 A13 2.37985 -0.00002 0.00000 -0.00475 -0.00455 2.37530 A14 1.64739 -0.00205 0.00000 -0.01678 -0.01691 1.63047 A15 2.02717 0.00202 0.00000 0.00679 0.00641 2.03358 A16 0.89945 0.00030 0.00000 0.04831 0.04782 0.94727 A17 1.69242 -0.00167 0.00000 -0.00978 -0.00959 1.68283 A18 2.25343 0.00294 0.00000 0.00390 0.00401 2.25744 A19 2.10994 -0.00044 0.00000 0.00105 0.00067 2.11061 A20 2.14477 -0.00066 0.00000 -0.00302 -0.00330 2.14147 A21 2.01787 0.00076 0.00000 -0.00434 -0.00459 2.01328 A22 2.19675 -0.00246 0.00000 -0.01261 -0.01258 2.18418 A23 2.03105 0.00215 0.00000 0.00605 0.00570 2.03675 A24 2.03191 0.00007 0.00000 -0.00142 -0.00183 2.03008 A25 0.99466 -0.00156 0.00000 -0.04353 -0.04294 0.95172 A26 1.66100 -0.00170 0.00000 -0.02488 -0.02420 1.63680 A27 2.23522 0.00595 0.00000 0.01704 0.01655 2.25177 A28 2.14099 -0.00298 0.00000 0.00000 -0.00168 2.13931 A29 2.11475 0.00161 0.00000 0.00861 0.00852 2.12327 A30 2.01274 0.00060 0.00000 0.00242 0.00209 2.01483 D1 1.13572 -0.00829 0.00000 -0.03162 -0.03113 1.10459 D2 -1.88739 -0.00425 0.00000 -0.00036 0.00016 -1.88723 D3 -3.00358 -0.00548 0.00000 -0.01240 -0.01225 -3.01583 D4 0.25649 -0.00144 0.00000 0.01886 0.01904 0.27553 D5 -0.15228 -0.00500 0.00000 -0.02913 -0.02903 -0.18131 D6 3.10779 -0.00096 0.00000 0.00213 0.00226 3.11005 D7 -3.09374 -0.00164 0.00000 0.01370 0.01427 -3.07947 D8 0.99059 0.00027 0.00000 -0.02031 -0.02057 0.97002 D9 -1.24427 -0.00314 0.00000 -0.00975 -0.00962 -1.25390 D10 1.44119 0.00005 0.00000 0.01711 0.01747 1.45866 D11 -0.75766 0.00195 0.00000 -0.01690 -0.01737 -0.77503 D12 -2.99252 -0.00146 0.00000 -0.00634 -0.00643 -2.99895 D13 -0.91566 -0.00056 0.00000 0.01488 0.01525 -0.90042 D14 -3.11452 0.00135 0.00000 -0.01913 -0.01959 -3.13412 D15 0.93380 -0.00206 0.00000 -0.00857 -0.00865 0.92515 D16 -1.05721 0.00472 0.00000 0.05026 0.05045 -1.00676 D17 2.98700 0.00511 0.00000 0.06446 0.06457 3.05156 D18 0.07282 0.00688 0.00000 0.00800 0.00815 0.08097 D19 1.96626 0.00085 0.00000 0.01972 0.02004 1.98630 D20 -0.27271 0.00124 0.00000 0.03392 0.03416 -0.23856 D21 3.09630 0.00301 0.00000 -0.02254 -0.02226 3.07404 D22 -3.11575 -0.00254 0.00000 0.02986 0.02977 -3.08598 D23 -0.94637 -0.00177 0.00000 0.02082 0.02097 -0.92540 D24 1.34619 0.00001 0.00000 0.00582 0.00597 1.35216 D25 -1.50022 0.00037 0.00000 0.03153 0.03130 -1.46892 D26 0.66917 0.00113 0.00000 0.02249 0.02250 0.69167 D27 2.96172 0.00292 0.00000 0.00749 0.00750 2.96922 D28 0.87562 0.00088 0.00000 0.01188 0.01150 0.88712 D29 3.04500 0.00164 0.00000 0.00285 0.00270 3.04770 D30 -0.94563 0.00342 0.00000 -0.01215 -0.01230 -0.95793 D31 1.02873 -0.00518 0.00000 -0.01938 -0.01990 1.00883 D32 -1.87238 -0.00408 0.00000 0.02081 0.02042 -1.85196 D33 -0.24289 -0.00330 0.00000 -0.04527 -0.04525 -0.28814 D34 3.13919 -0.00221 0.00000 -0.00508 -0.00493 3.13426 D35 3.06154 -0.00083 0.00000 0.00325 0.00312 3.06466 D36 0.16043 0.00026 0.00000 0.04344 0.04344 0.20388 D37 -1.06901 0.00502 0.00000 0.08960 0.08946 -0.97955 D38 0.20862 0.00378 0.00000 0.01525 0.01532 0.22394 D39 -3.12503 -0.00116 0.00000 0.08689 0.08671 -3.03832 D40 1.83199 0.00418 0.00000 0.05031 0.05020 1.88219 D41 3.10962 0.00293 0.00000 -0.02405 -0.02394 3.08568 D42 -0.22403 -0.00200 0.00000 0.04760 0.04745 -0.17658 Item Value Threshold Converged? Maximum Force 0.022959 0.000450 NO RMS Force 0.003977 0.000300 NO Maximum Displacement 0.204627 0.001800 NO RMS Displacement 0.064219 0.001200 NO Predicted change in Energy=-9.165644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.276458 2.402798 -0.540542 2 6 0 -4.771382 1.850375 0.611123 3 6 0 -4.024658 2.471074 1.588775 4 6 0 -3.409061 2.132997 -1.834886 5 6 0 -2.564373 2.724193 -0.919615 6 6 0 -2.056143 2.109472 0.201218 7 1 0 -5.940603 1.833523 -1.161331 8 1 0 -4.857254 0.779916 0.705684 9 1 0 -2.497534 3.798887 -0.946554 10 1 0 -2.115309 1.050408 0.355477 11 1 0 -1.478785 2.648631 0.925385 12 1 0 -5.263123 3.460624 -0.712749 13 1 0 -3.769674 1.926710 2.477513 14 1 0 -3.803900 3.519646 1.590167 15 1 0 -3.522198 1.066785 -1.872382 16 1 0 -3.836846 2.668966 -2.658099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373538 0.000000 3 C 2.470963 1.377922 0.000000 4 C 2.288076 2.814028 3.494955 0.000000 5 C 2.757245 2.824465 2.913508 1.378669 0.000000 6 C 3.317631 2.758201 2.435390 2.444720 1.375663 7 H 1.072633 2.123430 3.411803 2.636678 3.500093 8 H 2.088673 1.078052 2.081605 3.222201 3.417471 9 H 3.136293 3.375417 3.243931 2.096475 1.077107 10 H 3.553122 2.785682 2.680472 2.764685 2.151529 11 H 4.078198 3.402524 2.636870 3.407482 2.142017 12 H 1.071834 2.141810 2.794641 2.541522 2.805063 13 H 3.406716 2.119589 1.072942 4.332364 3.691776 14 H 2.820584 2.163565 1.071559 3.716137 2.910014 15 H 2.576074 2.888299 3.768833 1.072853 2.138269 16 H 2.574369 3.497322 4.255629 1.071422 2.155125 6 7 8 9 10 6 C 0.000000 7 H 4.125738 0.000000 8 H 3.141405 2.401974 0.000000 9 H 2.089576 3.970329 4.172811 0.000000 10 H 1.071874 4.188897 2.777422 3.065211 0.000000 11 H 1.071659 4.992655 3.867094 2.421795 1.812257 12 H 3.598009 1.818698 3.059881 2.795992 4.105970 13 H 2.855015 4.238255 2.374309 4.104585 2.829817 14 H 2.640535 3.870303 3.065612 2.866970 3.236191 15 H 2.745238 2.634799 2.917377 3.061287 2.634950 16 H 3.414621 2.713683 3.990586 2.449463 3.829500 11 12 13 14 15 11 H 0.000000 12 H 4.202860 0.000000 13 H 2.859798 3.842012 0.000000 14 H 2.570363 2.726946 1.823732 0.000000 15 H 3.808579 3.178999 4.440980 4.252661 0.000000 16 H 4.289782 2.538775 5.189409 4.332725 1.811999 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 -0.677189 1.478411 0.216975 2 6 0 -1.291592 0.381981 -0.337060 3 6 0 -1.546453 -0.834234 0.258370 4 6 0 1.480585 0.848619 -0.210419 5 6 0 1.333672 -0.403561 0.347427 6 6 0 0.741343 -1.480899 -0.269774 7 1 0 -0.645076 2.404548 -0.323191 8 1 0 -1.485524 0.426930 -1.396573 9 1 0 1.463364 -0.476319 1.414219 10 1 0 0.518384 -1.494598 -1.318113 11 1 0 0.572669 -2.403410 0.248855 12 1 0 -0.469006 1.539056 1.266647 13 1 0 -2.112225 -1.571409 -0.277987 14 1 0 -1.344172 -1.043537 1.289637 15 1 0 1.372590 0.997534 -1.267384 16 1 0 1.886805 1.679305 0.330775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4514903 3.5367871 2.2634708 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 225.7382439540 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000888 -0.006926 -0.005765 Ang= -1.04 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=4724341. 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) = -231.595619600 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025777458 0.000903998 -0.025559839 2 6 -0.009669438 -0.001305728 0.031614519 3 6 0.006765266 -0.012541335 -0.028591267 4 6 -0.034081924 -0.004181727 0.021185308 5 6 0.019986096 0.003731122 0.010597277 6 6 -0.017930961 0.008963008 0.000829099 7 1 -0.000741768 0.000195414 0.000384383 8 1 -0.006208802 0.000879504 0.002934115 9 1 0.005400248 -0.000367642 -0.003962672 10 1 0.003437593 -0.000960321 -0.005062384 11 1 0.004914150 0.000796194 -0.004080964 12 1 -0.005843686 0.001242182 0.005574264 13 1 0.004163014 0.000006162 -0.001177805 14 1 -0.008608646 0.001529568 0.000959233 15 1 0.005737157 -0.000707673 -0.002896095 16 1 0.006904244 0.001817275 -0.002747170 ------------------------------------------------------------------- Cartesian Forces: Max 0.034081924 RMS 0.011570915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014632152 RMS 0.004734723 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11335 0.00699 0.00903 0.01165 0.02184 Eigenvalues --- 0.02220 0.02405 0.02581 0.02823 0.03011 Eigenvalues --- 0.03066 0.03416 0.03673 0.05032 0.06358 Eigenvalues --- 0.07530 0.08916 0.09312 0.09949 0.11529 Eigenvalues --- 0.11929 0.12651 0.13357 0.13895 0.15493 Eigenvalues --- 0.15904 0.17362 0.22017 0.36029 0.36030 Eigenvalues --- 0.36031 0.36040 0.36056 0.36058 0.36059 Eigenvalues --- 0.36112 0.36366 0.36386 0.41387 0.44491 Eigenvalues --- 0.45471 0.468721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 D42 A10 A1 1 0.30218 0.28202 0.23014 -0.21327 0.21163 D36 D3 D32 A25 D1 1 0.20574 0.19650 0.19628 -0.19227 0.18498 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03583 0.09697 0.01828 -0.11335 2 R2 -0.64810 0.06518 0.01417 0.00699 3 R3 0.00185 0.00150 -0.01348 0.00903 4 R4 0.00158 -0.00338 -0.01625 0.01165 5 R5 -0.03950 -0.13749 0.00217 0.02184 6 R6 -0.00002 -0.00153 -0.00083 0.02220 7 R7 0.66045 -0.13764 0.00528 0.02405 8 R8 -0.00159 -0.00093 0.00298 0.02581 9 R9 -0.00127 -0.00090 0.00074 0.02823 10 R10 -0.03460 0.08108 0.00024 0.03011 11 R11 -0.00129 -0.00150 -0.00688 0.03066 12 R12 -0.00157 0.00174 0.00435 0.03416 13 R13 0.03813 -0.15073 -0.00236 0.03673 14 R14 0.00000 -0.00150 -0.00307 0.05032 15 R15 0.00158 -0.00314 0.00143 0.06358 16 R16 0.00187 -0.00277 -0.00148 0.07530 17 A1 0.08008 0.21163 0.00224 0.08916 18 A2 0.00176 -0.07623 0.00043 0.09312 19 A3 -0.00428 0.01425 -0.00001 0.09949 20 A4 -0.02374 -0.05621 0.00020 0.11529 21 A5 0.00596 0.00107 -0.00204 0.11929 22 A6 -0.01448 0.01464 0.00004 0.12651 23 A7 0.00002 -0.02184 -0.00096 0.13357 24 A8 -0.00098 -0.00813 -0.00011 0.13895 25 A9 0.00111 0.03213 0.00207 0.15493 26 A10 -0.07230 -0.21327 -0.00154 0.15904 27 A11 -0.00154 0.09306 0.01422 0.17362 28 A12 -0.00189 -0.01854 -0.01004 0.22017 29 A13 0.01914 0.02756 0.00010 0.36029 30 A14 0.00077 -0.01011 0.00000 0.36030 31 A15 0.01177 -0.03445 0.00025 0.36031 32 A16 -0.07643 0.28202 0.00004 0.36040 33 A17 -0.00655 -0.01085 -0.00003 0.36056 34 A18 0.02863 -0.08571 0.00000 0.36058 35 A19 0.00620 0.02216 0.00023 0.36059 36 A20 -0.01201 -0.04508 0.00013 0.36112 37 A21 0.01616 -0.01198 0.00006 0.36366 38 A22 -0.00540 -0.05306 -0.00012 0.36386 39 A23 0.00026 0.00334 -0.00494 0.41387 40 A24 0.00591 0.03236 -0.00240 0.44491 41 A25 0.08156 -0.19227 0.02264 0.45471 42 A26 0.00412 -0.03878 -0.00094 0.46872 43 A27 -0.02824 -0.02996 0.000001000.00000 44 A28 -0.00023 0.00201 0.000001000.00000 45 A29 0.00875 0.05189 0.000001000.00000 46 A30 -0.01524 -0.01807 0.000001000.00000 47 D1 0.07292 0.18498 0.000001000.00000 48 D2 0.07156 0.16380 0.000001000.00000 49 D3 0.05981 0.19650 0.000001000.00000 50 D4 0.05845 0.17532 0.000001000.00000 51 D5 -0.00840 0.01565 0.000001000.00000 52 D6 -0.00975 -0.00553 0.000001000.00000 53 D7 -0.00159 0.09597 0.000001000.00000 54 D8 0.04076 -0.03055 0.000001000.00000 55 D9 0.07856 0.05854 0.000001000.00000 56 D10 -0.08354 0.00270 0.000001000.00000 57 D11 -0.04119 -0.12383 0.000001000.00000 58 D12 -0.00339 -0.03473 0.000001000.00000 59 D13 -0.04055 0.03728 0.000001000.00000 60 D14 0.00179 -0.08925 0.000001000.00000 61 D15 0.03960 -0.00016 0.000001000.00000 62 D16 0.07186 0.09055 0.000001000.00000 63 D17 0.05024 0.12602 0.000001000.00000 64 D18 -0.01041 -0.15724 0.000001000.00000 65 D19 0.07306 0.10867 0.000001000.00000 66 D20 0.05144 0.14414 0.000001000.00000 67 D21 -0.00922 -0.13912 0.000001000.00000 68 D22 0.00698 0.14208 0.000001000.00000 69 D23 0.04654 0.08143 0.000001000.00000 70 D24 0.08811 -0.02250 0.000001000.00000 71 D25 -0.08311 0.05985 0.000001000.00000 72 D26 -0.04355 -0.00080 0.000001000.00000 73 D27 -0.00198 -0.10474 0.000001000.00000 74 D28 -0.03892 0.01238 0.000001000.00000 75 D29 0.00063 -0.04827 0.000001000.00000 76 D30 0.04220 -0.15220 0.000001000.00000 77 D31 -0.06709 0.12811 0.000001000.00000 78 D32 -0.07141 0.19628 0.000001000.00000 79 D33 0.01130 -0.06802 0.000001000.00000 80 D34 0.00699 0.00015 0.000001000.00000 81 D35 -0.05125 0.13757 0.000001000.00000 82 D36 -0.05556 0.20574 0.000001000.00000 83 D37 -0.07790 0.17780 0.000001000.00000 84 D38 0.00693 -0.06895 0.000001000.00000 85 D39 -0.06395 0.30218 0.000001000.00000 86 D40 -0.07441 0.10576 0.000001000.00000 87 D41 0.01043 -0.14100 0.000001000.00000 88 D42 -0.06046 0.23014 0.000001000.00000 RFO step: Lambda0=2.874728717D-03 Lambda=-2.42599810D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.03964772 RMS(Int)= 0.00615454 Iteration 2 RMS(Cart)= 0.00905472 RMS(Int)= 0.00065046 Iteration 3 RMS(Cart)= 0.00001383 RMS(Int)= 0.00065039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59561 0.01214 0.00000 0.00452 0.00442 2.60003 R2 6.26941 -0.00285 0.00000 -0.08237 -0.08208 6.18733 R3 2.02698 0.00013 0.00000 0.00070 0.00070 2.02768 R4 2.02547 0.00026 0.00000 0.00138 0.00138 2.02685 R5 2.60389 -0.01463 0.00000 -0.00228 -0.00233 2.60156 R6 2.03722 -0.00012 0.00000 -0.00041 -0.00041 2.03681 R7 6.60451 -0.01333 0.00000 -0.25658 -0.25672 6.34779 R8 2.02757 0.00001 0.00000 0.00078 0.00078 2.02835 R9 2.02495 -0.00028 0.00000 -0.00082 -0.00082 2.02413 R10 2.60531 0.01277 0.00000 0.01289 0.01282 2.61813 R11 2.02740 0.00020 0.00000 0.00043 0.00043 2.02783 R12 2.02469 0.00026 0.00000 0.00114 0.00114 2.02583 R13 2.59963 -0.01219 0.00000 0.00960 0.00949 2.60912 R14 2.03544 0.00007 0.00000 0.00046 0.00046 2.03590 R15 2.02555 0.00003 0.00000 0.00079 0.00079 2.02634 R16 2.02514 0.00029 0.00000 0.00258 0.00258 2.02772 A1 0.95212 0.00965 0.00000 0.00495 0.00607 0.95819 A2 2.09381 -0.00463 0.00000 -0.00732 -0.00778 2.08603 A3 2.12595 0.00075 0.00000 -0.00508 -0.00548 2.12047 A4 2.32332 -0.00019 0.00000 0.04669 0.04638 2.36970 A5 1.68213 -0.00200 0.00000 -0.00693 -0.00750 1.67463 A6 2.02473 0.00159 0.00000 -0.00329 -0.00411 2.02063 A7 2.23066 -0.00509 0.00000 -0.03262 -0.03419 2.19646 A8 2.03042 0.00133 0.00000 0.01128 0.01090 2.04132 A9 2.01332 0.00330 0.00000 0.01251 0.01211 2.02543 A10 0.87218 -0.00204 0.00000 0.04567 0.04614 0.91832 A11 2.08053 0.00299 0.00000 -0.00491 -0.00541 2.07512 A12 2.15719 -0.00351 0.00000 -0.01642 -0.01791 2.13928 A13 2.37530 0.00277 0.00000 0.00439 0.00385 2.37915 A14 1.63047 -0.00146 0.00000 -0.00537 -0.00423 1.62625 A15 2.03358 0.00035 0.00000 0.01028 0.00958 2.04315 A16 0.94727 0.01019 0.00000 0.01182 0.01170 0.95897 A17 1.68283 -0.00178 0.00000 -0.00083 -0.00169 1.68114 A18 2.25744 0.00032 0.00000 0.05760 0.05822 2.31566 A19 2.11061 0.00093 0.00000 -0.00770 -0.00854 2.10207 A20 2.14147 -0.00469 0.00000 -0.01186 -0.01265 2.12881 A21 2.01328 0.00183 0.00000 0.00260 0.00029 2.01357 A22 2.18418 -0.00528 0.00000 -0.01602 -0.01559 2.16858 A23 2.03675 0.00155 0.00000 0.00329 0.00304 2.03978 A24 2.03008 0.00355 0.00000 0.00753 0.00706 2.03714 A25 0.95172 -0.00387 0.00000 0.00775 0.00770 0.95943 A26 1.63680 -0.00140 0.00000 -0.00413 -0.00477 1.63203 A27 2.25177 0.00775 0.00000 0.07226 0.07217 2.32395 A28 2.13931 -0.00352 0.00000 -0.01361 -0.01445 2.12486 A29 2.12327 0.00318 0.00000 -0.00304 -0.00424 2.11903 A30 2.01483 -0.00012 0.00000 0.00600 0.00317 2.01799 D1 1.10459 -0.00372 0.00000 -0.11953 -0.11901 0.98558 D2 -1.88723 -0.00014 0.00000 -0.04625 -0.04600 -1.93323 D3 -3.01583 0.00030 0.00000 -0.05683 -0.05671 -3.07254 D4 0.27553 0.00389 0.00000 0.01646 0.01629 0.29182 D5 -0.18131 -0.00829 0.00000 -0.11809 -0.11802 -0.29933 D6 3.11005 -0.00470 0.00000 -0.04480 -0.04501 3.06504 D7 -3.07947 -0.00020 0.00000 -0.02051 -0.01994 -3.09941 D8 0.97002 0.00141 0.00000 -0.00246 -0.00149 0.96853 D9 -1.25390 -0.00237 0.00000 -0.05764 -0.05774 -1.31164 D10 1.45866 -0.00143 0.00000 0.01229 0.01243 1.47110 D11 -0.77503 0.00018 0.00000 0.03035 0.03088 -0.74415 D12 -2.99895 -0.00359 0.00000 -0.02484 -0.02536 -3.02432 D13 -0.90042 -0.00114 0.00000 -0.02331 -0.02322 -0.92364 D14 -3.13412 0.00047 0.00000 -0.00526 -0.00478 -3.13889 D15 0.92515 -0.00330 0.00000 -0.06044 -0.06102 0.86413 D16 -1.00676 0.00822 0.00000 0.07863 0.07860 -0.92816 D17 3.05156 0.00660 0.00000 0.06703 0.06675 3.11831 D18 0.08097 0.00776 0.00000 0.14481 0.14427 0.22524 D19 1.98630 0.00452 0.00000 0.00590 0.00614 1.99244 D20 -0.23856 0.00290 0.00000 -0.00569 -0.00571 -0.24427 D21 3.07404 0.00407 0.00000 0.07209 0.07181 -3.13734 D22 -3.08598 -0.00059 0.00000 -0.01665 -0.01689 -3.10288 D23 -0.92540 -0.00152 0.00000 -0.02994 -0.03036 -0.95575 D24 1.35216 -0.00051 0.00000 0.02194 0.02230 1.37446 D25 -1.46892 0.00010 0.00000 0.01751 0.01738 -1.45154 D26 0.69167 -0.00083 0.00000 0.00423 0.00392 0.69558 D27 2.96922 0.00018 0.00000 0.05610 0.05657 3.02579 D28 0.88712 0.00161 0.00000 0.03303 0.03288 0.92000 D29 3.04770 0.00068 0.00000 0.01975 0.01942 3.06712 D30 -0.95793 0.00169 0.00000 0.07162 0.07207 -0.88585 D31 1.00883 -0.00091 0.00000 -0.06961 -0.07039 0.93843 D32 -1.85196 -0.00078 0.00000 -0.04886 -0.04936 -1.90131 D33 -0.28814 -0.00581 0.00000 -0.08517 -0.08505 -0.37319 D34 3.13426 -0.00569 0.00000 -0.06442 -0.06401 3.07024 D35 3.06466 0.00526 0.00000 0.01381 0.01288 3.07754 D36 0.20388 0.00539 0.00000 0.03456 0.03392 0.23779 D37 -0.97955 0.00709 0.00000 0.06731 0.06741 -0.91214 D38 0.22394 0.00475 0.00000 0.08205 0.08162 0.30556 D39 -3.03832 0.00002 0.00000 -0.02832 -0.02769 -3.06602 D40 1.88219 0.00669 0.00000 0.04604 0.04583 1.92802 D41 3.08568 0.00435 0.00000 0.06078 0.06004 -3.13747 D42 -0.17658 -0.00038 0.00000 -0.04959 -0.04927 -0.22585 Item Value Threshold Converged? Maximum Force 0.014632 0.000450 NO RMS Force 0.004735 0.000300 NO Maximum Displacement 0.161856 0.001800 NO RMS Displacement 0.045692 0.001200 NO Predicted change in Energy=-1.143587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.258736 2.392134 -0.562773 2 6 0 -4.785588 1.829284 0.600142 3 6 0 -3.970140 2.447160 1.521306 4 6 0 -3.450782 2.144656 -1.783593 5 6 0 -2.574048 2.740547 -0.891555 6 6 0 -2.098539 2.133307 0.253627 7 1 0 -5.941699 1.838850 -1.178219 8 1 0 -4.898429 0.762814 0.708005 9 1 0 -2.474032 3.811699 -0.949111 10 1 0 -2.153712 1.071649 0.393790 11 1 0 -1.474512 2.661313 0.948737 12 1 0 -5.247228 3.453538 -0.716658 13 1 0 -3.684024 1.908468 2.404505 14 1 0 -3.787746 3.502612 1.513698 15 1 0 -3.545932 1.076453 -1.820871 16 1 0 -3.842153 2.670519 -2.631846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375879 0.000000 3 C 2.450896 1.376688 0.000000 4 C 2.195528 2.750156 3.359107 0.000000 5 C 2.727094 2.818949 2.803043 1.385454 0.000000 6 C 3.274194 2.726304 2.282193 2.445191 1.380685 7 H 1.073003 2.121145 3.397723 2.581600 3.498044 8 H 2.097471 1.077834 2.088109 3.195814 3.445688 9 H 3.149444 3.416643 3.194255 2.104623 1.077350 10 H 3.507117 2.746518 2.542191 2.752223 2.148025 11 H 4.083806 3.431766 2.569408 3.411482 2.145211 12 H 1.072563 2.141326 2.766267 2.465510 2.772154 13 H 3.393876 2.115523 1.073355 4.201232 3.576089 14 H 2.776455 2.151813 1.071123 3.581860 2.799830 15 H 2.499506 2.822199 3.637161 1.073079 2.139485 16 H 2.522949 3.470374 4.161123 1.072025 2.154439 6 7 8 9 10 6 C 0.000000 7 H 4.111784 0.000000 8 H 3.150253 2.409172 0.000000 9 H 2.098708 3.996166 4.233135 0.000000 10 H 1.072290 4.172368 2.779853 3.068202 0.000000 11 H 1.073023 5.015591 3.922430 2.433979 1.815574 12 H 3.549466 1.817291 3.064526 2.805874 4.059105 13 H 2.681528 4.235311 2.380213 4.041424 2.661784 14 H 2.513205 3.828059 3.064188 2.808346 3.135896 15 H 2.741428 2.594986 2.884933 3.064393 2.615917 16 H 3.413905 2.685665 3.988692 2.450642 3.815979 11 12 13 14 15 11 H 0.000000 12 H 4.199351 0.000000 13 H 2.750996 3.817395 0.000000 14 H 2.525474 2.665892 1.829095 0.000000 15 H 3.804378 3.124777 4.308727 4.130869 0.000000 16 H 4.292597 2.501060 5.096132 4.228579 1.812864 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 -0.742441 1.426990 0.232876 2 6 0 -1.323594 0.307562 -0.316838 3 6 0 -1.385180 -0.937888 0.266541 4 6 0 1.349493 0.948319 -0.230836 5 6 0 1.348594 -0.321249 0.323852 6 6 0 0.777793 -1.428759 -0.271042 7 1 0 -0.808104 2.364857 -0.284259 8 1 0 -1.579285 0.353409 -1.362899 9 1 0 1.559333 -0.392218 1.378003 10 1 0 0.538045 -1.447229 -1.316024 11 1 0 0.743030 -2.377066 0.229840 12 1 0 -0.522278 1.486717 1.280899 13 1 0 -1.886630 -1.730724 -0.255044 14 1 0 -1.156573 -1.102547 1.299948 15 1 0 1.211524 1.080338 -1.286788 16 1 0 1.752948 1.794618 0.289009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4619043 3.7574281 2.3490540 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 228.1173326342 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999324 -0.001804 -0.011852 -0.034742 Ang= -4.21 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=4724529. 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) = -231.606468632 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 0.020736386 0.000024181 -0.018985518 2 6 -0.009269736 -0.000833023 0.023374594 3 6 0.006269802 -0.010431978 -0.021096217 4 6 -0.022713691 -0.001809921 0.020565642 5 6 0.015389130 0.000810626 0.003940799 6 6 -0.016847594 0.007184250 -0.001791113 7 1 -0.000641322 0.000539559 -0.000582570 8 1 -0.005160735 0.001164043 0.002178355 9 1 0.004502057 -0.000828863 -0.003042930 10 1 0.004468226 -0.000481537 -0.004481084 11 1 0.003304700 0.000127417 -0.003574161 12 1 -0.005815944 0.000586150 0.005411048 13 1 0.002610702 0.001954662 0.000248242 14 1 -0.007424378 0.001110572 0.003129332 15 1 0.004983044 -0.000325574 -0.002984920 16 1 0.005609351 0.001209435 -0.002309499 ------------------------------------------------------------------- Cartesian Forces: Max 0.023374594 RMS 0.009003261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012339161 RMS 0.003766230 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10992 0.00756 0.00917 0.01287 0.02218 Eigenvalues --- 0.02261 0.02386 0.02471 0.02773 0.02833 Eigenvalues --- 0.03191 0.03382 0.03622 0.05218 0.06368 Eigenvalues --- 0.07323 0.08698 0.09169 0.09701 0.11834 Eigenvalues --- 0.12216 0.12584 0.13304 0.13911 0.15397 Eigenvalues --- 0.15713 0.17340 0.22052 0.36029 0.36030 Eigenvalues --- 0.36031 0.36041 0.36057 0.36059 0.36059 Eigenvalues --- 0.36112 0.36366 0.36387 0.41512 0.44529 Eigenvalues --- 0.45431 0.469491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 D42 D36 A10 1 0.30123 0.28106 0.22209 0.21242 -0.21003 A1 R7 D37 A25 D32 1 0.20838 -0.19804 0.19579 -0.19496 0.19059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03509 0.09592 0.01526 -0.10992 2 R2 -0.65256 0.04392 0.00601 0.00756 3 R3 0.00178 0.00138 -0.00786 0.00917 4 R4 0.00149 -0.00295 -0.01704 0.01287 5 R5 -0.03730 -0.13677 0.00107 0.02218 6 R6 -0.00001 -0.00138 -0.00172 0.02261 7 R7 0.65990 -0.19804 0.00308 0.02386 8 R8 -0.00166 -0.00079 0.00289 0.02471 9 R9 -0.00135 -0.00095 0.00262 0.02773 10 R10 -0.03418 0.08488 -0.00298 0.02833 11 R11 -0.00136 -0.00142 -0.00237 0.03191 12 R12 -0.00165 0.00181 0.00433 0.03382 13 R13 0.03672 -0.14552 -0.00195 0.03622 14 R14 0.00000 -0.00124 -0.00209 0.05218 15 R15 0.00150 -0.00278 0.00118 0.06368 16 R16 0.00178 -0.00205 -0.00091 0.07323 17 A1 0.07663 0.20838 0.00163 0.08698 18 A2 0.00066 -0.08374 0.00014 0.09169 19 A3 -0.00618 0.01134 0.00125 0.09701 20 A4 -0.02103 -0.04300 -0.00155 0.11834 21 A5 0.00581 0.00190 0.00138 0.12216 22 A6 -0.01446 0.01181 -0.00014 0.12584 23 A7 0.00070 -0.02253 0.00032 0.13304 24 A8 0.00155 -0.00761 0.00089 0.13911 25 A9 -0.00209 0.03073 0.00173 0.15397 26 A10 -0.07307 -0.21003 -0.00109 0.15713 27 A11 -0.00205 0.09393 0.01100 0.17340 28 A12 0.00158 -0.00990 -0.01256 0.22052 29 A13 0.01873 0.02678 -0.00022 0.36029 30 A14 -0.00152 -0.01745 -0.00013 0.36030 31 A15 0.01325 -0.02602 -0.00007 0.36031 32 A16 -0.07540 0.28106 -0.00036 0.36041 33 A17 -0.00696 -0.00709 -0.00046 0.36057 34 A18 0.02470 -0.06802 0.00016 0.36059 35 A19 0.00768 0.01508 0.00052 0.36059 36 A20 -0.00769 -0.05774 0.00009 0.36112 37 A21 0.01587 -0.01370 -0.00002 0.36366 38 A22 -0.00260 -0.05142 -0.00047 0.36387 39 A23 -0.00266 0.00073 -0.00670 0.41512 40 A24 0.00573 0.03007 -0.00217 0.44529 41 A25 0.07740 -0.19496 0.01386 0.45431 42 A26 0.00443 -0.04041 0.00443 0.46949 43 A27 -0.02491 -0.02031 0.000001000.00000 44 A28 -0.00274 0.01010 0.000001000.00000 45 A29 0.00572 0.06308 0.000001000.00000 46 A30 -0.01533 -0.00616 0.000001000.00000 47 D1 0.07002 0.16533 0.000001000.00000 48 D2 0.06936 0.15810 0.000001000.00000 49 D3 0.05713 0.18642 0.000001000.00000 50 D4 0.05648 0.17919 0.000001000.00000 51 D5 -0.00902 -0.00326 0.000001000.00000 52 D6 -0.00967 -0.01049 0.000001000.00000 53 D7 -0.00065 0.10081 0.000001000.00000 54 D8 0.04143 -0.03365 0.000001000.00000 55 D9 0.08280 0.04644 0.000001000.00000 56 D10 -0.08534 0.01024 0.000001000.00000 57 D11 -0.04326 -0.12421 0.000001000.00000 58 D12 -0.00189 -0.04412 0.000001000.00000 59 D13 -0.04060 0.03891 0.000001000.00000 60 D14 0.00149 -0.09555 0.000001000.00000 61 D15 0.04286 -0.01546 0.000001000.00000 62 D16 0.06900 0.10499 0.000001000.00000 63 D17 0.05167 0.14306 0.000001000.00000 64 D18 -0.01107 -0.13033 0.000001000.00000 65 D19 0.07005 0.10792 0.000001000.00000 66 D20 0.05273 0.14598 0.000001000.00000 67 D21 -0.01002 -0.12741 0.000001000.00000 68 D22 0.00467 0.14567 0.000001000.00000 69 D23 0.04413 0.07912 0.000001000.00000 70 D24 0.08699 -0.02394 0.000001000.00000 71 D25 -0.08364 0.07007 0.000001000.00000 72 D26 -0.04418 0.00351 0.000001000.00000 73 D27 -0.00131 -0.09954 0.000001000.00000 74 D28 -0.03972 0.02561 0.000001000.00000 75 D29 -0.00027 -0.04094 0.000001000.00000 76 D30 0.04260 -0.14400 0.000001000.00000 77 D31 -0.06578 0.11594 0.000001000.00000 78 D32 -0.06860 0.19059 0.000001000.00000 79 D33 0.01100 -0.08359 0.000001000.00000 80 D34 0.00818 -0.00893 0.000001000.00000 81 D35 -0.05348 0.13777 0.000001000.00000 82 D36 -0.05630 0.21242 0.000001000.00000 83 D37 -0.07243 0.19579 0.000001000.00000 84 D38 0.00804 -0.05470 0.000001000.00000 85 D39 -0.05962 0.30123 0.000001000.00000 86 D40 -0.07093 0.11664 0.000001000.00000 87 D41 0.00954 -0.13385 0.000001000.00000 88 D42 -0.05812 0.22209 0.000001000.00000 RFO step: Lambda0=2.079729038D-03 Lambda=-1.70305671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.04466679 RMS(Int)= 0.00480898 Iteration 2 RMS(Cart)= 0.00581854 RMS(Int)= 0.00140578 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00140573 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60003 0.00940 0.00000 0.00525 0.00609 2.60612 R2 6.18733 -0.00133 0.00000 -0.05252 -0.05306 6.13427 R3 2.02768 0.00046 0.00000 0.00266 0.00266 2.03034 R4 2.02685 -0.00026 0.00000 -0.00029 -0.00029 2.02656 R5 2.60156 -0.00858 0.00000 0.00840 0.00921 2.61077 R6 2.03681 -0.00039 0.00000 -0.00212 -0.00212 2.03469 R7 6.34779 -0.00696 0.00000 -0.23530 -0.23616 6.11163 R8 2.02835 -0.00008 0.00000 0.00092 0.00092 2.02926 R9 2.02413 -0.00019 0.00000 -0.00130 -0.00130 2.02283 R10 2.61813 0.00372 0.00000 -0.00973 -0.00892 2.60921 R11 2.02783 -0.00001 0.00000 -0.00007 -0.00007 2.02776 R12 2.02583 0.00037 0.00000 0.00216 0.00216 2.02800 R13 2.60912 -0.01234 0.00000 0.00088 0.00170 2.61082 R14 2.03590 -0.00024 0.00000 -0.00094 -0.00094 2.03495 R15 2.02634 -0.00034 0.00000 -0.00086 -0.00086 2.02548 R16 2.02772 -0.00033 0.00000 0.00067 0.00067 2.02839 A1 0.95819 0.00967 0.00000 0.01852 0.02068 0.97887 A2 2.08603 -0.00445 0.00000 0.00013 -0.00183 2.08420 A3 2.12047 0.00020 0.00000 -0.01979 -0.02074 2.09972 A4 2.36970 -0.00077 0.00000 0.04650 0.04597 2.41567 A5 1.67463 -0.00154 0.00000 -0.00244 -0.00312 1.67151 A6 2.02063 0.00148 0.00000 -0.00847 -0.00951 2.01112 A7 2.19646 -0.00565 0.00000 -0.05657 -0.05690 2.13956 A8 2.04132 0.00133 0.00000 0.01623 0.01503 2.05635 A9 2.02543 0.00383 0.00000 0.02524 0.02373 2.04916 A10 0.91832 -0.00014 0.00000 0.07300 0.07462 0.99294 A11 2.07512 0.00238 0.00000 0.00693 0.00407 2.07919 A12 2.13928 -0.00219 0.00000 -0.02852 -0.03341 2.10587 A13 2.37915 0.00278 0.00000 0.01876 0.01629 2.39544 A14 1.62625 -0.00047 0.00000 0.00926 0.01266 1.63890 A15 2.04315 -0.00095 0.00000 -0.00966 -0.01185 2.03130 A16 0.95897 0.01017 0.00000 0.02909 0.03026 0.98923 A17 1.68114 -0.00150 0.00000 -0.00081 -0.00208 1.67905 A18 2.31566 -0.00016 0.00000 0.06621 0.06690 2.38256 A19 2.10207 0.00087 0.00000 -0.01176 -0.01337 2.08870 A20 2.12881 -0.00510 0.00000 -0.01815 -0.02064 2.10817 A21 2.01357 0.00156 0.00000 -0.00383 -0.00713 2.00644 A22 2.16858 -0.00642 0.00000 -0.04352 -0.04196 2.12662 A23 2.03978 0.00243 0.00000 0.01759 0.01669 2.05647 A24 2.03714 0.00377 0.00000 0.01669 0.01543 2.05257 A25 0.95943 -0.00098 0.00000 0.03837 0.03881 0.99823 A26 1.63203 -0.00091 0.00000 0.00519 0.00543 1.63746 A27 2.32395 0.00507 0.00000 0.07210 0.07157 2.39552 A28 2.12486 -0.00238 0.00000 -0.02616 -0.02890 2.09596 A29 2.11903 0.00172 0.00000 -0.00200 -0.00637 2.11266 A30 2.01799 -0.00034 0.00000 -0.00370 -0.00848 2.00951 D1 0.98558 -0.00156 0.00000 -0.12781 -0.12714 0.85845 D2 -1.93323 0.00053 0.00000 -0.04871 -0.04895 -1.98219 D3 -3.07254 0.00118 0.00000 -0.06723 -0.06656 -3.13910 D4 0.29182 0.00327 0.00000 0.01188 0.01163 0.30345 D5 -0.29933 -0.00726 0.00000 -0.15789 -0.15761 -0.45693 D6 3.06504 -0.00518 0.00000 -0.07879 -0.07942 2.98562 D7 -3.09941 0.00037 0.00000 -0.03122 -0.03053 -3.12994 D8 0.96853 0.00227 0.00000 0.02442 0.02583 0.99435 D9 -1.31164 -0.00049 0.00000 -0.04009 -0.03942 -1.35105 D10 1.47110 -0.00229 0.00000 -0.02259 -0.02311 1.44799 D11 -0.74415 -0.00039 0.00000 0.03304 0.03325 -0.71090 D12 -3.02432 -0.00315 0.00000 -0.03147 -0.03200 -3.05631 D13 -0.92364 -0.00165 0.00000 -0.06117 -0.06124 -0.98488 D14 -3.13889 0.00025 0.00000 -0.00554 -0.00488 3.13941 D15 0.86413 -0.00251 0.00000 -0.07005 -0.07013 0.79400 D16 -0.92816 0.00540 0.00000 0.07052 0.07077 -0.85739 D17 3.11831 0.00318 0.00000 0.04314 0.04195 -3.12292 D18 0.22524 0.00694 0.00000 0.19328 0.19174 0.41699 D19 1.99244 0.00307 0.00000 -0.00885 -0.00804 1.98441 D20 -0.24427 0.00085 0.00000 -0.03623 -0.03685 -0.28112 D21 -3.13734 0.00461 0.00000 0.11392 0.11294 -3.02440 D22 -3.10288 -0.00080 0.00000 -0.03161 -0.03126 -3.13414 D23 -0.95575 -0.00184 0.00000 -0.05527 -0.05547 -1.01122 D24 1.37446 -0.00142 0.00000 0.00515 0.00541 1.37986 D25 -1.45154 0.00096 0.00000 0.03885 0.03945 -1.41209 D26 0.69558 -0.00008 0.00000 0.01519 0.01525 0.71083 D27 3.02579 0.00034 0.00000 0.07562 0.07612 3.10191 D28 0.92000 0.00170 0.00000 0.05714 0.05700 0.97700 D29 3.06712 0.00065 0.00000 0.03348 0.03280 3.09992 D30 -0.88585 0.00107 0.00000 0.09390 0.09367 -0.79219 D31 0.93843 -0.00028 0.00000 -0.08692 -0.08743 0.85101 D32 -1.90131 -0.00017 0.00000 -0.05451 -0.05502 -1.95634 D33 -0.37319 -0.00539 0.00000 -0.11920 -0.11888 -0.49207 D34 3.07024 -0.00529 0.00000 -0.08679 -0.08647 2.98378 D35 3.07754 0.00470 0.00000 0.01263 0.01168 3.08922 D36 0.23779 0.00481 0.00000 0.04505 0.04409 0.28188 D37 -0.91214 0.00496 0.00000 0.06692 0.06679 -0.84535 D38 0.30556 0.00499 0.00000 0.13558 0.13411 0.43967 D39 -3.06602 -0.00036 0.00000 -0.03445 -0.03396 -3.09998 D40 1.92802 0.00465 0.00000 0.03472 0.03468 1.96270 D41 -3.13747 0.00468 0.00000 0.10338 0.10200 -3.03547 D42 -0.22585 -0.00067 0.00000 -0.06665 -0.06607 -0.29192 Item Value Threshold Converged? Maximum Force 0.012339 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.145505 0.001800 NO RMS Displacement 0.046044 0.001200 NO Predicted change in Energy=-9.626763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.265628 2.384737 -0.562781 2 6 0 -4.826278 1.802254 0.607519 3 6 0 -3.924784 2.419459 1.453137 4 6 0 -3.458210 2.153063 -1.736060 5 6 0 -2.556337 2.761380 -0.885765 6 6 0 -2.140713 2.160660 0.286913 7 1 0 -5.969712 1.859697 -1.181618 8 1 0 -4.971690 0.742070 0.726586 9 1 0 -2.417606 3.825286 -0.977781 10 1 0 -2.169332 1.093571 0.383523 11 1 0 -1.468260 2.661290 0.957225 12 1 0 -5.272891 3.452094 -0.666503 13 1 0 -3.607026 1.907559 2.342025 14 1 0 -3.818013 3.484555 1.453663 15 1 0 -3.514825 1.082132 -1.772457 16 1 0 -3.805996 2.655198 -2.618442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379099 0.000000 3 C 2.421362 1.381559 0.000000 4 C 2.167261 2.736246 3.234137 0.000000 5 C 2.754348 2.881397 2.731304 1.380733 0.000000 6 C 3.246118 2.728278 2.147083 2.414182 1.381586 7 H 1.074412 2.124088 3.381864 2.588651 3.542836 8 H 2.108844 1.076714 2.106543 3.216544 3.537120 9 H 3.218484 3.522433 3.187052 2.110491 1.076852 10 H 3.485635 2.758944 2.446153 2.697473 2.131303 11 H 4.099623 3.483752 2.517721 3.387031 2.142555 12 H 1.072409 2.131799 2.715991 2.474774 2.811553 13 H 3.378840 2.122776 1.073840 4.088177 3.500226 14 H 2.715002 2.136046 1.070435 3.475149 2.754583 15 H 2.495077 2.811186 3.515817 1.073044 2.127156 16 H 2.535629 3.489313 4.080127 1.073169 2.138946 6 7 8 9 10 6 C 0.000000 7 H 4.111982 0.000000 8 H 3.196896 2.426187 0.000000 9 H 2.108815 4.064793 4.351372 0.000000 10 H 1.071835 4.180850 2.845076 3.062198 0.000000 11 H 1.073379 5.047799 4.001328 2.449569 1.810630 12 H 3.519566 1.812907 3.061969 2.896346 4.036988 13 H 2.537246 4.242716 2.414605 4.014163 2.562278 14 H 2.434613 3.770235 3.062815 2.826509 3.095183 15 H 2.700446 2.642000 2.912613 3.059460 2.541403 16 H 3.385088 2.716422 4.025931 2.447141 3.758875 11 12 13 14 15 11 H 0.000000 12 H 4.211542 0.000000 13 H 2.657085 3.769872 0.000000 14 H 2.538810 2.571542 1.822257 0.000000 15 H 3.759433 3.151294 4.197474 4.033783 0.000000 16 H 4.272053 2.568441 5.020436 4.155720 1.809699 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 -1.103765 1.171419 0.249219 2 6 0 -1.401957 -0.056699 -0.302800 3 6 0 -0.989902 -1.247218 0.264281 4 6 0 1.003353 1.246744 -0.252176 5 6 0 1.412217 0.052041 0.306341 6 6 0 1.090338 -1.165854 -0.261025 7 1 0 -1.452280 2.065669 -0.233705 8 1 0 -1.720221 -0.081495 -1.331102 9 1 0 1.711443 0.057081 1.340772 10 1 0 0.881976 -1.231538 -1.310360 11 1 0 1.382569 -2.087881 0.204389 12 1 0 -0.922240 1.261678 1.302292 13 1 0 -1.238713 -2.171653 -0.222182 14 1 0 -0.765001 -1.305043 1.309224 15 1 0 0.838692 1.309497 -1.310653 16 1 0 1.222077 2.181089 0.228292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506730 3.8194862 2.3925116 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 229.4725232669 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990299 0.001016 -0.010289 -0.138567 Ang= 15.97 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=4724589. 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) = -231.615212096 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 0.009682473 -0.002783019 -0.005002032 2 6 -0.003937642 0.000850163 0.004376105 3 6 0.010705611 -0.005867425 -0.009875944 4 6 -0.009467630 0.000413425 0.006225620 5 6 0.001954723 0.002332511 -0.001485106 6 6 -0.012514910 0.000634421 0.007275744 7 1 0.001053691 0.000346237 -0.001549559 8 1 -0.002926873 0.000891660 0.001502052 9 1 0.002803146 -0.000861515 -0.001929835 10 1 0.004206798 -0.001152201 -0.002659862 11 1 0.001980669 0.000430992 -0.001817483 12 1 -0.001898678 0.000365106 0.001676763 13 1 0.000160679 0.002262027 0.001504842 14 1 -0.004666804 0.001618931 0.003752020 15 1 0.000848191 -0.000090249 -0.000856163 16 1 0.002016554 0.000608937 -0.001137160 ------------------------------------------------------------------- Cartesian Forces: Max 0.012514910 RMS 0.004279724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005810384 RMS 0.001597036 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11221 0.00769 0.00954 0.01442 0.02245 Eigenvalues --- 0.02328 0.02405 0.02450 0.02612 0.02838 Eigenvalues --- 0.03305 0.03641 0.03792 0.05531 0.06401 Eigenvalues --- 0.06944 0.08382 0.08848 0.09225 0.11530 Eigenvalues --- 0.12187 0.12645 0.13005 0.14481 0.15200 Eigenvalues --- 0.15384 0.17342 0.22235 0.36029 0.36030 Eigenvalues --- 0.36032 0.36048 0.36057 0.36059 0.36060 Eigenvalues --- 0.36114 0.36367 0.36387 0.42124 0.44562 Eigenvalues --- 0.45488 0.469571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 D42 A10 D36 1 0.29712 0.27580 0.22140 -0.21485 0.20452 A1 A25 D32 D3 D37 1 0.20187 -0.19725 0.19536 0.18995 0.18755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03408 0.09439 -0.00031 -0.11221 2 R2 -0.65725 0.05730 0.00185 0.00769 3 R3 0.00172 0.00126 -0.00138 0.00954 4 R4 0.00142 -0.00312 -0.01152 0.01442 5 R5 -0.03379 -0.13942 0.00051 0.02245 6 R6 0.00000 -0.00111 -0.00044 0.02328 7 R7 0.65616 -0.17244 0.00019 0.02405 8 R8 -0.00173 -0.00098 0.00338 0.02450 9 R9 -0.00144 -0.00167 0.00046 0.02612 10 R10 -0.03361 0.08373 0.00016 0.02838 11 R11 -0.00143 -0.00146 0.00213 0.03305 12 R12 -0.00173 0.00134 -0.00029 0.03641 13 R13 0.03379 -0.14930 -0.00034 0.03792 14 R14 0.00000 -0.00103 -0.00067 0.05531 15 R15 0.00142 -0.00332 0.00153 0.06401 16 R16 0.00171 -0.00237 0.00005 0.06944 17 A1 0.07496 0.20187 -0.00104 0.08382 18 A2 -0.00039 -0.09012 0.00094 0.08848 19 A3 -0.01008 0.00885 0.00082 0.09225 20 A4 -0.01947 -0.04408 0.00083 0.11530 21 A5 0.00694 0.00642 -0.00093 0.12187 22 A6 -0.01472 0.00931 0.00074 0.12645 23 A7 0.00018 -0.01704 0.00023 0.13005 24 A8 0.00515 -0.00835 0.00125 0.14481 25 A9 -0.00541 0.02791 -0.00020 0.15200 26 A10 -0.07536 -0.21485 -0.00026 0.15384 27 A11 -0.00119 0.09924 0.00475 0.17342 28 A12 0.00775 0.01254 0.00121 0.22235 29 A13 0.02013 0.02522 -0.00011 0.36029 30 A14 -0.00567 -0.03071 -0.00003 0.36030 31 A15 0.01525 -0.01325 -0.00034 0.36032 32 A16 -0.07615 0.27580 0.00118 0.36048 33 A17 -0.00819 -0.00127 0.00004 0.36057 34 A18 0.02248 -0.06847 0.00031 0.36059 35 A19 0.01064 0.00949 -0.00056 0.36060 36 A20 -0.00233 -0.07182 -0.00063 0.36114 37 A21 0.01561 -0.01427 -0.00007 0.36367 38 A22 0.00032 -0.04961 -0.00022 0.36387 39 A23 -0.00633 -0.00058 0.00549 0.42124 40 A24 0.00600 0.02775 0.00055 0.44562 41 A25 0.07525 -0.19725 0.00180 0.45488 42 A26 0.00642 -0.04638 -0.00013 0.46957 43 A27 -0.02244 -0.02660 0.000001000.00000 44 A28 -0.00813 0.02957 0.000001000.00000 45 A29 0.00242 0.08120 0.000001000.00000 46 A30 -0.01579 0.01047 0.000001000.00000 47 D1 0.06602 0.17451 0.000001000.00000 48 D2 0.06719 0.16001 0.000001000.00000 49 D3 0.05472 0.18995 0.000001000.00000 50 D4 0.05588 0.17544 0.000001000.00000 51 D5 -0.01092 0.01541 0.000001000.00000 52 D6 -0.00975 0.00090 0.000001000.00000 53 D7 0.00098 0.10228 0.000001000.00000 54 D8 0.04206 -0.03720 0.000001000.00000 55 D9 0.08731 0.04708 0.000001000.00000 56 D10 -0.08704 0.01175 0.000001000.00000 57 D11 -0.04596 -0.12773 0.000001000.00000 58 D12 -0.00071 -0.04345 0.000001000.00000 59 D13 -0.04026 0.04507 0.000001000.00000 60 D14 0.00081 -0.09442 0.000001000.00000 61 D15 0.04607 -0.01013 0.000001000.00000 62 D16 0.06646 0.09311 0.000001000.00000 63 D17 0.05540 0.13991 0.000001000.00000 64 D18 -0.01015 -0.13811 0.000001000.00000 65 D19 0.06700 0.10172 0.000001000.00000 66 D20 0.05594 0.14852 0.000001000.00000 67 D21 -0.00961 -0.12950 0.000001000.00000 68 D22 0.00090 0.14439 0.000001000.00000 69 D23 0.04086 0.08045 0.000001000.00000 70 D24 0.08657 -0.03768 0.000001000.00000 71 D25 -0.08587 0.07240 0.000001000.00000 72 D26 -0.04591 0.00846 0.000001000.00000 73 D27 -0.00021 -0.10968 0.000001000.00000 74 D28 -0.04047 0.02756 0.000001000.00000 75 D29 -0.00051 -0.03638 0.000001000.00000 76 D30 0.04520 -0.15451 0.000001000.00000 77 D31 -0.06640 0.12461 0.000001000.00000 78 D32 -0.06744 0.19536 0.000001000.00000 79 D33 0.00983 -0.06928 0.000001000.00000 80 D34 0.00879 0.00147 0.000001000.00000 81 D35 -0.05643 0.13377 0.000001000.00000 82 D36 -0.05747 0.20452 0.000001000.00000 83 D37 -0.06558 0.18755 0.000001000.00000 84 D38 0.01014 -0.06016 0.000001000.00000 85 D39 -0.05637 0.29712 0.000001000.00000 86 D40 -0.06678 0.11183 0.000001000.00000 87 D41 0.00894 -0.13588 0.000001000.00000 88 D42 -0.05758 0.22140 0.000001000.00000 RFO step: Lambda0=8.506313475D-07 Lambda=-7.27462275D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.04889568 RMS(Int)= 0.00150638 Iteration 2 RMS(Cart)= 0.00141351 RMS(Int)= 0.00050624 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00050624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60612 0.00292 0.00000 0.00584 0.00562 2.61174 R2 6.13427 -0.00581 0.00000 -0.18951 -0.18939 5.94489 R3 2.03034 0.00003 0.00000 0.00104 0.00104 2.03138 R4 2.02656 0.00021 0.00000 0.00097 0.00097 2.02753 R5 2.61077 0.00180 0.00000 0.00794 0.00782 2.61859 R6 2.03469 -0.00032 0.00000 -0.00175 -0.00175 2.03295 R7 6.11163 -0.00422 0.00000 -0.19842 -0.19824 5.91339 R8 2.02926 0.00021 0.00000 0.00060 0.00060 2.02986 R9 2.02283 0.00115 0.00000 0.00439 0.00439 2.02722 R10 2.60921 0.00277 0.00000 0.00543 0.00531 2.61452 R11 2.02776 0.00007 0.00000 0.00009 0.00009 2.02785 R12 2.02800 0.00057 0.00000 0.00323 0.00323 2.03123 R13 2.61082 0.00289 0.00000 0.01146 0.01124 2.62206 R14 2.03495 -0.00033 0.00000 -0.00122 -0.00122 2.03374 R15 2.02548 0.00080 0.00000 0.00325 0.00325 2.02872 R16 2.02839 0.00031 0.00000 0.00167 0.00167 2.03006 A1 0.97887 0.00049 0.00000 0.02351 0.02321 1.00208 A2 2.08420 0.00040 0.00000 0.00988 0.00939 2.09359 A3 2.09972 -0.00076 0.00000 -0.02163 -0.02213 2.07759 A4 2.41567 0.00004 0.00000 0.01841 0.01805 2.43371 A5 1.67151 -0.00009 0.00000 -0.00213 -0.00155 1.66996 A6 2.01112 0.00000 0.00000 -0.00999 -0.01031 2.00080 A7 2.13956 -0.00081 0.00000 -0.03719 -0.03795 2.10162 A8 2.05635 -0.00026 0.00000 0.00490 0.00457 2.06092 A9 2.04916 0.00077 0.00000 0.01827 0.01790 2.06706 A10 0.99294 -0.00199 0.00000 0.00062 0.00136 0.99430 A11 2.07919 0.00211 0.00000 0.00193 0.00122 2.08041 A12 2.10587 -0.00093 0.00000 -0.01742 -0.01828 2.08759 A13 2.39544 0.00271 0.00000 0.04410 0.04365 2.43910 A14 1.63890 0.00136 0.00000 0.01880 0.01808 1.65698 A15 2.03130 -0.00215 0.00000 -0.01669 -0.01875 2.01255 A16 0.98923 0.00025 0.00000 0.02275 0.02212 1.01135 A17 1.67905 -0.00032 0.00000 -0.00910 -0.00901 1.67004 A18 2.38256 0.00138 0.00000 0.04652 0.04675 2.42931 A19 2.08870 -0.00031 0.00000 -0.01133 -0.01173 2.07697 A20 2.10817 -0.00007 0.00000 -0.00045 -0.00147 2.10670 A21 2.00644 -0.00027 0.00000 -0.01570 -0.01648 1.98996 A22 2.12662 -0.00117 0.00000 -0.02826 -0.02875 2.09787 A23 2.05647 0.00018 0.00000 0.00709 0.00698 2.06345 A24 2.05257 0.00090 0.00000 0.01076 0.01065 2.06322 A25 0.99823 -0.00200 0.00000 -0.00274 -0.00236 0.99587 A26 1.63746 0.00110 0.00000 0.01016 0.00928 1.64674 A27 2.39552 0.00249 0.00000 0.05079 0.05047 2.44599 A28 2.09596 -0.00092 0.00000 -0.01488 -0.01560 2.08036 A29 2.11266 0.00111 0.00000 -0.00769 -0.00772 2.10494 A30 2.00951 -0.00109 0.00000 -0.00714 -0.00951 2.00000 D1 0.85845 -0.00143 0.00000 -0.05713 -0.05713 0.80132 D2 -1.98219 -0.00039 0.00000 -0.00668 -0.00698 -1.98917 D3 -3.13910 -0.00146 0.00000 -0.03488 -0.03460 3.10948 D4 0.30345 -0.00042 0.00000 0.01557 0.01555 0.31900 D5 -0.45693 -0.00233 0.00000 -0.09073 -0.09027 -0.54721 D6 2.98562 -0.00129 0.00000 -0.04029 -0.04012 2.94549 D7 -3.12994 0.00065 0.00000 0.01828 0.01842 -3.11152 D8 0.99435 0.00189 0.00000 0.04319 0.04364 1.03800 D9 -1.35105 -0.00066 0.00000 -0.01804 -0.01839 -1.36945 D10 1.44799 -0.00048 0.00000 -0.01239 -0.01240 1.43558 D11 -0.71090 0.00075 0.00000 0.01252 0.01282 -0.69808 D12 -3.05631 -0.00180 0.00000 -0.04871 -0.04921 -3.10552 D13 -0.98488 -0.00039 0.00000 -0.01449 -0.01448 -0.99936 D14 3.13941 0.00085 0.00000 0.01042 0.01075 -3.13303 D15 0.79400 -0.00170 0.00000 -0.05080 -0.05128 0.74272 D16 -0.85739 0.00286 0.00000 0.08717 0.08738 -0.77001 D17 -3.12292 0.00075 0.00000 0.03455 0.03499 -3.08793 D18 0.41699 0.00399 0.00000 0.12992 0.12967 0.54665 D19 1.98441 0.00165 0.00000 0.03480 0.03486 2.01927 D20 -0.28112 -0.00045 0.00000 -0.01782 -0.01754 -0.29866 D21 -3.02440 0.00279 0.00000 0.07755 0.07714 -2.94726 D22 -3.13414 -0.00016 0.00000 0.02911 0.02907 -3.10507 D23 -1.01122 -0.00039 0.00000 0.01529 0.01506 -0.99615 D24 1.37986 0.00034 0.00000 0.02966 0.02951 1.40937 D25 -1.41209 -0.00021 0.00000 0.01090 0.01078 -1.40131 D26 0.71083 -0.00043 0.00000 -0.00292 -0.00323 0.70760 D27 3.10191 0.00030 0.00000 0.01145 0.01122 3.11313 D28 0.97700 0.00128 0.00000 0.06506 0.06539 1.04238 D29 3.09992 0.00105 0.00000 0.05124 0.05138 -3.13189 D30 -0.79219 0.00179 0.00000 0.06561 0.06582 -0.72636 D31 0.85101 -0.00127 0.00000 -0.05499 -0.05526 0.79575 D32 -1.95634 -0.00114 0.00000 -0.02188 -0.02205 -1.97839 D33 -0.49207 -0.00125 0.00000 -0.06812 -0.06788 -0.55994 D34 2.98378 -0.00112 0.00000 -0.03501 -0.03467 2.94911 D35 3.08922 0.00050 0.00000 0.00743 0.00715 3.09637 D36 0.28188 0.00063 0.00000 0.04054 0.04036 0.32224 D37 -0.84535 0.00226 0.00000 0.08623 0.08647 -0.75888 D38 0.43967 0.00301 0.00000 0.11112 0.11078 0.55045 D39 -3.09998 0.00011 0.00000 0.02254 0.02320 -3.07678 D40 1.96270 0.00200 0.00000 0.05254 0.05260 2.01530 D41 -3.03547 0.00275 0.00000 0.07742 0.07691 -2.95856 D42 -0.29192 -0.00015 0.00000 -0.01116 -0.01067 -0.30260 Item Value Threshold Converged? Maximum Force 0.005810 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.164298 0.001800 NO RMS Displacement 0.048900 0.001200 NO Predicted change in Energy=-4.204659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.189373 2.362543 -0.598731 2 6 0 -4.810419 1.785997 0.598816 3 6 0 -3.888349 2.415418 1.419650 4 6 0 -3.529683 2.176808 -1.679787 5 6 0 -2.575753 2.772463 -0.873930 6 6 0 -2.184171 2.164439 0.310224 7 1 0 -5.882769 1.853819 -1.243669 8 1 0 -4.973265 0.730303 0.726542 9 1 0 -2.404071 3.829139 -0.984310 10 1 0 -2.189226 1.092871 0.375295 11 1 0 -1.488447 2.649097 0.969857 12 1 0 -5.205592 3.432289 -0.679598 13 1 0 -3.570338 1.926710 2.321783 14 1 0 -3.837940 3.486861 1.436225 15 1 0 -3.588705 1.105809 -1.711513 16 1 0 -3.869198 2.660438 -2.577671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382074 0.000000 3 C 2.401941 1.385696 0.000000 4 C 1.989409 2.642924 3.129231 0.000000 5 C 2.659845 2.852337 2.666627 1.383544 0.000000 6 C 3.145899 2.669023 2.048912 2.402228 1.387534 7 H 1.074962 2.132905 3.374370 2.414856 3.452096 8 H 2.113588 1.075789 2.120626 3.157012 3.532703 9 H 3.171353 3.531462 3.159226 2.116811 1.076207 10 H 3.400246 2.720485 2.393079 2.682370 2.128614 11 H 4.029818 3.452261 2.452845 3.377916 2.144062 12 H 1.072921 2.121504 2.678805 2.320621 2.718306 13 H 3.367585 2.127491 1.074156 4.009585 3.452113 14 H 2.689146 2.130706 1.072756 3.394230 2.727691 15 H 2.319439 2.700529 3.407204 1.073093 2.122581 16 H 2.397458 3.426457 4.004869 1.074878 2.142027 6 7 8 9 10 6 C 0.000000 7 H 4.023766 0.000000 8 H 3.163719 2.443607 0.000000 9 H 2.120235 4.008802 4.373849 0.000000 10 H 1.073555 4.103943 2.829436 3.062980 0.000000 11 H 1.074263 4.984198 3.985590 2.459600 1.807328 12 H 3.422890 1.807847 3.054821 2.845849 3.960321 13 H 2.454455 4.250306 2.438112 3.988692 2.528157 14 H 2.398256 3.745662 3.064510 2.834100 3.094353 15 H 2.679708 2.457870 2.828802 3.057565 2.512664 16 H 3.380128 2.546500 3.982738 2.459930 3.741602 11 12 13 14 15 11 H 0.000000 12 H 4.141407 0.000000 13 H 2.585308 3.734851 0.000000 14 H 2.537610 2.519952 1.813807 0.000000 15 H 3.739327 3.015241 4.116029 3.954716 0.000000 16 H 4.272360 2.446299 4.963096 4.098208 1.801604 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 -1.100315 1.084336 0.244566 2 6 0 -1.385081 -0.161643 -0.281339 3 6 0 -0.837537 -1.302886 0.282498 4 6 0 0.815838 1.301108 -0.244427 5 6 0 1.392955 0.158551 0.280638 6 6 0 1.120429 -1.081479 -0.279097 7 1 0 -1.505259 1.966889 -0.216589 8 1 0 -1.748087 -0.213530 -1.292702 9 1 0 1.756229 0.190983 1.293161 10 1 0 0.922092 -1.148571 -1.332036 11 1 0 1.517210 -1.978456 0.159125 12 1 0 -0.914048 1.175085 1.297290 13 1 0 -1.031696 -2.256714 -0.171732 14 1 0 -0.635344 -1.329113 1.335701 15 1 0 0.612820 1.344744 -1.297236 16 1 0 0.988342 2.260762 0.207979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6120833 4.0938850 2.5063869 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 232.8507592636 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999214 0.000809 -0.011552 -0.037907 Ang= 4.54 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=4724691. 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) = -231.617617519 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0013 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 0.003977736 0.005973511 -0.009400109 2 6 -0.000501871 0.000199130 0.011075561 3 6 -0.001855137 -0.006002079 -0.002788215 4 6 -0.010737363 -0.007147152 -0.001531971 5 6 0.009183911 0.001667668 0.005645598 6 6 -0.003853251 0.002554762 -0.003473290 7 1 -0.001661571 0.000442266 0.001131893 8 1 -0.000983465 0.000291186 0.001587491 9 1 0.001730322 -0.000544943 -0.000819456 10 1 0.002713450 0.000131490 -0.001044672 11 1 0.001800668 0.000559160 -0.001626782 12 1 -0.006378952 0.000948082 0.002826231 13 1 -0.000591546 0.001303319 0.001858011 14 1 -0.001828363 0.000058591 0.002130502 15 1 0.005389200 -0.001045928 -0.004270299 16 1 0.003596231 0.000610938 -0.001300494 ------------------------------------------------------------------- Cartesian Forces: Max 0.011075561 RMS 0.004041458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009265686 RMS 0.002713801 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11134 0.00508 0.00820 0.01112 0.02228 Eigenvalues --- 0.02281 0.02373 0.02402 0.02775 0.02823 Eigenvalues --- 0.03306 0.03751 0.04984 0.05693 0.06322 Eigenvalues --- 0.07187 0.08312 0.08554 0.09205 0.11526 Eigenvalues --- 0.12078 0.12715 0.13057 0.14991 0.15159 Eigenvalues --- 0.15231 0.17405 0.23056 0.36029 0.36031 Eigenvalues --- 0.36036 0.36048 0.36058 0.36060 0.36060 Eigenvalues --- 0.36117 0.36367 0.36387 0.42394 0.44490 Eigenvalues --- 0.46334 0.469791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 D42 A10 D36 1 0.29013 0.27759 0.21608 -0.21225 0.20507 A1 A25 D32 D3 D37 1 0.20333 -0.19435 0.19306 0.19219 0.18601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03150 0.09562 0.00101 -0.11134 2 R2 -0.65877 0.04674 0.00546 0.00508 3 R3 0.00172 0.00131 -0.00132 0.00820 4 R4 0.00142 -0.00308 0.00325 0.01112 5 R5 -0.03353 -0.13797 0.00050 0.02228 6 R6 0.00000 -0.00116 -0.00008 0.02281 7 R7 0.65701 -0.18446 -0.00069 0.02373 8 R8 -0.00173 -0.00092 -0.00061 0.02402 9 R9 -0.00144 -0.00158 0.00014 0.02775 10 R10 -0.03110 0.08554 -0.00037 0.02823 11 R11 -0.00144 -0.00144 0.00059 0.03306 12 R12 -0.00173 0.00144 -0.00023 0.03751 13 R13 0.03318 -0.14856 0.00421 0.04984 14 R14 0.00000 -0.00107 0.00022 0.05693 15 R15 0.00142 -0.00327 0.00117 0.06322 16 R16 0.00171 -0.00231 0.00448 0.07187 17 A1 0.07338 0.20333 0.00088 0.08312 18 A2 -0.00029 -0.09199 0.00197 0.08554 19 A3 -0.01207 0.00389 0.00409 0.09205 20 A4 -0.01881 -0.04503 -0.00343 0.11526 21 A5 0.00823 0.01056 -0.00075 0.12078 22 A6 -0.01585 0.00612 0.00172 0.12715 23 A7 0.00152 -0.01362 0.00525 0.13057 24 A8 0.00695 -0.00996 -0.00056 0.14991 25 A9 -0.00863 0.02662 0.00267 0.15159 26 A10 -0.07342 -0.21225 0.00193 0.15231 27 A11 0.00102 0.10633 0.00382 0.17405 28 A12 0.01081 0.02069 -0.01277 0.23056 29 A13 0.01866 0.02663 -0.00004 0.36029 30 A14 -0.00781 -0.03398 -0.00019 0.36031 31 A15 0.01531 -0.00722 0.00089 0.36036 32 A16 -0.07339 0.27759 0.00079 0.36048 33 A17 -0.00867 0.00089 -0.00015 0.36058 34 A18 0.02025 -0.06538 -0.00012 0.36060 35 A19 0.01214 0.00523 -0.00028 0.36060 36 A20 -0.00041 -0.08089 0.00050 0.36117 37 A21 0.01624 -0.01627 -0.00021 0.36367 38 A22 -0.00129 -0.04834 -0.00015 0.36387 39 A23 -0.00759 -0.00144 -0.00514 0.42394 40 A24 0.00884 0.02518 -0.00162 0.44490 41 A25 0.07251 -0.19435 -0.01630 0.46334 42 A26 0.00780 -0.04523 0.00379 0.46979 43 A27 -0.01957 -0.02815 0.000001000.00000 44 A28 -0.01079 0.03638 0.000001000.00000 45 A29 0.00008 0.08953 0.000001000.00000 46 A30 -0.01570 0.01992 0.000001000.00000 47 D1 0.06220 0.17484 0.000001000.00000 48 D2 0.06442 0.15981 0.000001000.00000 49 D3 0.05419 0.19219 0.000001000.00000 50 D4 0.05641 0.17717 0.000001000.00000 51 D5 -0.01099 0.01815 0.000001000.00000 52 D6 -0.00877 0.00313 0.000001000.00000 53 D7 -0.00146 0.10245 0.000001000.00000 54 D8 0.04057 -0.03687 0.000001000.00000 55 D9 0.08751 0.04606 0.000001000.00000 56 D10 -0.08862 0.01037 0.000001000.00000 57 D11 -0.04658 -0.12896 0.000001000.00000 58 D12 0.00035 -0.04602 0.000001000.00000 59 D13 -0.04147 0.04541 0.000001000.00000 60 D14 0.00056 -0.09391 0.000001000.00000 61 D15 0.04750 -0.01098 0.000001000.00000 62 D16 0.06542 0.09684 0.000001000.00000 63 D17 0.05506 0.13785 0.000001000.00000 64 D18 -0.00997 -0.12857 0.000001000.00000 65 D19 0.06628 0.10467 0.000001000.00000 66 D20 0.05592 0.14568 0.000001000.00000 67 D21 -0.00911 -0.12074 0.000001000.00000 68 D22 0.00195 0.15037 0.000001000.00000 69 D23 0.04133 0.08454 0.000001000.00000 70 D24 0.08828 -0.04113 0.000001000.00000 71 D25 -0.08680 0.07548 0.000001000.00000 72 D26 -0.04742 0.00965 0.000001000.00000 73 D27 -0.00046 -0.11602 0.000001000.00000 74 D28 -0.03970 0.03482 0.000001000.00000 75 D29 -0.00032 -0.03101 0.000001000.00000 76 D30 0.04663 -0.15668 0.000001000.00000 77 D31 -0.06288 0.12450 0.000001000.00000 78 D32 -0.06461 0.19306 0.000001000.00000 79 D33 0.00997 -0.06822 0.000001000.00000 80 D34 0.00824 0.00034 0.000001000.00000 81 D35 -0.05575 0.13651 0.000001000.00000 82 D36 -0.05748 0.20507 0.000001000.00000 83 D37 -0.06377 0.18601 0.000001000.00000 84 D38 0.01059 -0.05367 0.000001000.00000 85 D39 -0.05502 0.29013 0.000001000.00000 86 D40 -0.06544 0.11196 0.000001000.00000 87 D41 0.00892 -0.12772 0.000001000.00000 88 D42 -0.05669 0.21608 0.000001000.00000 RFO step: Lambda0=9.235431305D-06 Lambda=-6.10634001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05671788 RMS(Int)= 0.00330762 Iteration 2 RMS(Cart)= 0.00303778 RMS(Int)= 0.00199436 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00199435 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61174 0.00621 0.00000 0.02234 0.02243 2.63417 R2 5.94489 0.00687 0.00000 0.04122 0.04111 5.98600 R3 2.03138 0.00018 0.00000 0.00216 0.00216 2.03354 R4 2.02753 0.00083 0.00000 0.00391 0.00391 2.03143 R5 2.61859 -0.00814 0.00000 -0.00860 -0.00848 2.61011 R6 2.03295 0.00005 0.00000 -0.00182 -0.00182 2.03112 R7 5.91339 0.00885 0.00000 -0.08482 -0.08489 5.82850 R8 2.02986 0.00079 0.00000 0.00543 0.00543 2.03529 R9 2.02722 0.00001 0.00000 0.00119 0.00119 2.02841 R10 2.61452 0.00490 0.00000 0.01312 0.01324 2.62776 R11 2.02785 0.00087 0.00000 0.00349 0.00349 2.03134 R12 2.03123 0.00023 0.00000 0.00324 0.00324 2.03446 R13 2.62206 -0.00927 0.00000 -0.01199 -0.01190 2.61016 R14 2.03374 -0.00017 0.00000 -0.00204 -0.00204 2.03170 R15 2.02872 -0.00021 0.00000 0.00017 0.00017 2.02890 R16 2.03006 0.00042 0.00000 0.00391 0.00391 2.03398 A1 1.00208 0.00449 0.00000 0.02670 0.02892 1.03099 A2 2.09359 -0.00297 0.00000 -0.01764 -0.02075 2.07284 A3 2.07759 0.00072 0.00000 -0.04216 -0.04650 2.03109 A4 2.43371 -0.00042 0.00000 0.03755 0.03637 2.47009 A5 1.66996 0.00164 0.00000 0.05005 0.05033 1.72029 A6 2.00080 -0.00061 0.00000 -0.02022 -0.02681 1.97399 A7 2.10162 -0.00289 0.00000 -0.05052 -0.05033 2.05129 A8 2.06092 0.00255 0.00000 0.02683 0.02607 2.08699 A9 2.06706 0.00046 0.00000 0.00918 0.00869 2.07575 A10 0.99430 0.00332 0.00000 0.04124 0.04213 1.03643 A11 2.08041 -0.00057 0.00000 0.01812 0.01584 2.09625 A12 2.08759 -0.00074 0.00000 -0.04168 -0.04510 2.04249 A13 2.43910 -0.00011 0.00000 0.02281 0.02141 2.46050 A14 1.65698 0.00039 0.00000 0.03052 0.03251 1.68949 A15 2.01255 -0.00054 0.00000 -0.03301 -0.03494 1.97760 A16 1.01135 0.00422 0.00000 0.05531 0.05709 1.06845 A17 1.67004 0.00152 0.00000 0.04064 0.04090 1.71094 A18 2.42931 -0.00009 0.00000 0.06445 0.06434 2.49364 A19 2.07697 0.00066 0.00000 -0.03412 -0.04081 2.03616 A20 2.10670 -0.00339 0.00000 -0.04002 -0.04506 2.06164 A21 1.98996 -0.00023 0.00000 -0.02518 -0.03520 1.95475 A22 2.09787 -0.00334 0.00000 -0.03112 -0.03177 2.06610 A23 2.06345 0.00232 0.00000 0.01565 0.01515 2.07860 A24 2.06322 0.00124 0.00000 -0.00136 -0.00161 2.06161 A25 0.99587 0.00350 0.00000 0.03799 0.03816 1.03403 A26 1.64674 0.00078 0.00000 0.02278 0.02353 1.67027 A27 2.44599 -0.00089 0.00000 0.00377 0.00374 2.44973 A28 2.08036 -0.00024 0.00000 -0.01347 -0.01538 2.06497 A29 2.10494 -0.00165 0.00000 -0.01336 -0.01391 2.09103 A30 2.00000 0.00010 0.00000 -0.01013 -0.01125 1.98875 D1 0.80132 0.00084 0.00000 -0.03937 -0.03971 0.76161 D2 -1.98917 0.00037 0.00000 0.00422 0.00395 -1.98522 D3 3.10948 0.00223 0.00000 0.01710 0.01557 3.12505 D4 0.31900 0.00176 0.00000 0.06069 0.05923 0.37822 D5 -0.54721 -0.00407 0.00000 -0.16065 -0.15851 -0.70572 D6 2.94549 -0.00453 0.00000 -0.11706 -0.11486 2.83064 D7 -3.11152 -0.00126 0.00000 -0.05388 -0.05381 3.11785 D8 1.03800 0.00070 0.00000 -0.00881 -0.00911 1.02889 D9 -1.36945 0.00031 0.00000 -0.03536 -0.03553 -1.40498 D10 1.43558 -0.00153 0.00000 -0.03738 -0.03679 1.39879 D11 -0.69808 0.00044 0.00000 0.00770 0.00791 -0.69017 D12 -3.10552 0.00005 0.00000 -0.01886 -0.01851 -3.12404 D13 -0.99936 -0.00271 0.00000 -0.14667 -0.14687 -1.14623 D14 -3.13303 -0.00075 0.00000 -0.10160 -0.10216 3.04800 D15 0.74272 -0.00114 0.00000 -0.12815 -0.12859 0.61413 D16 -0.77001 -0.00181 0.00000 0.00940 0.01038 -0.75963 D17 -3.08793 -0.00242 0.00000 -0.01795 -0.01840 -3.10634 D18 0.54665 0.00185 0.00000 0.11784 0.11657 0.66322 D19 2.01927 -0.00094 0.00000 -0.03091 -0.02945 1.98981 D20 -0.29866 -0.00154 0.00000 -0.05827 -0.05824 -0.35689 D21 -2.94726 0.00273 0.00000 0.07752 0.07673 -2.87052 D22 -3.10507 -0.00215 0.00000 0.00903 0.00896 -3.09611 D23 -0.99615 -0.00346 0.00000 -0.07365 -0.07403 -1.07018 D24 1.40937 -0.00128 0.00000 0.04019 0.04079 1.45016 D25 -1.40131 0.00066 0.00000 0.07270 0.07279 -1.32853 D26 0.70760 -0.00066 0.00000 -0.00999 -0.01020 0.69740 D27 3.11313 0.00152 0.00000 0.10385 0.10462 -3.06544 D28 1.04238 0.00007 0.00000 0.09500 0.09458 1.13697 D29 -3.13189 -0.00125 0.00000 0.01232 0.01160 -3.12029 D30 -0.72636 0.00094 0.00000 0.12616 0.12641 -0.59995 D31 0.79575 0.00095 0.00000 -0.05970 -0.05995 0.73579 D32 -1.97839 0.00000 0.00000 -0.00893 -0.00892 -1.98730 D33 -0.55994 -0.00361 0.00000 -0.18049 -0.17739 -0.73734 D34 2.94911 -0.00456 0.00000 -0.12972 -0.12636 2.82275 D35 3.09637 0.00289 0.00000 0.04331 0.04014 3.13652 D36 0.32224 0.00193 0.00000 0.09408 0.09118 0.41342 D37 -0.75888 -0.00229 0.00000 0.05147 0.05166 -0.70722 D38 0.55045 0.00163 0.00000 0.12316 0.12265 0.67310 D39 -3.07678 -0.00249 0.00000 0.03460 0.03476 -3.04202 D40 2.01530 -0.00111 0.00000 0.00422 0.00468 2.01997 D41 -2.95856 0.00280 0.00000 0.07591 0.07566 -2.88289 D42 -0.30260 -0.00132 0.00000 -0.01264 -0.01223 -0.31482 Item Value Threshold Converged? Maximum Force 0.009266 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.219743 0.001800 NO RMS Displacement 0.056928 0.001200 NO Predicted change in Energy=-3.832524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.208511 2.382122 -0.585901 2 6 0 -4.851780 1.768572 0.613838 3 6 0 -3.900820 2.396757 1.394092 4 6 0 -3.527647 2.170408 -1.659179 5 6 0 -2.521126 2.761800 -0.903666 6 6 0 -2.173816 2.177952 0.298962 7 1 0 -5.936260 1.902034 -1.216692 8 1 0 -5.011365 0.712915 0.737807 9 1 0 -2.312731 3.807950 -1.037984 10 1 0 -2.151576 1.106110 0.357053 11 1 0 -1.464288 2.665307 0.945142 12 1 0 -5.310232 3.452048 -0.563315 13 1 0 -3.570592 1.942947 2.313332 14 1 0 -3.936978 3.468610 1.438612 15 1 0 -3.511230 1.097885 -1.729347 16 1 0 -3.798347 2.631586 -2.593570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393942 0.000000 3 C 2.372897 1.381209 0.000000 4 C 2.005505 2.661091 3.084307 0.000000 5 C 2.732611 2.953180 2.704903 1.390550 0.000000 6 C 3.167655 2.727312 2.056630 2.380594 1.381237 7 H 1.076104 2.131842 3.347232 2.463581 3.535579 8 H 2.139467 1.074824 2.121166 3.173522 3.618515 9 H 3.259279 3.651623 3.229316 2.131536 1.075127 10 H 3.444156 2.792113 2.408541 2.662985 2.113596 11 H 4.055057 3.519801 2.492060 3.359295 2.131738 12 H 1.074989 2.104747 2.632779 2.453799 2.893336 13 H 3.358750 2.135445 1.077031 3.979249 3.481519 14 H 2.626006 2.099344 1.073387 3.383665 2.826744 15 H 2.416090 2.781621 3.405102 1.074941 2.104915 16 H 2.466076 3.484535 3.995885 1.076592 2.122268 6 7 8 9 10 6 C 0.000000 7 H 4.065626 0.000000 8 H 3.223446 2.467691 0.000000 9 H 2.112726 4.098098 4.473846 0.000000 10 H 1.073645 4.175404 2.911695 3.045002 0.000000 11 H 1.076333 5.025400 4.054205 2.440957 1.802584 12 H 3.493415 1.794814 3.047145 3.055648 4.040744 13 H 2.462498 4.249603 2.463957 4.036306 2.557523 14 H 2.464414 3.674498 3.039620 2.981083 3.152591 15 H 2.658808 2.605808 2.912981 3.042833 2.490340 16 H 3.348376 2.645508 4.031226 2.451679 3.707439 11 12 13 14 15 11 H 0.000000 12 H 4.205436 0.000000 13 H 2.613478 3.684947 0.000000 14 H 2.646318 2.427718 1.796391 0.000000 15 H 3.714792 3.184042 4.130485 3.979644 0.000000 16 H 4.239274 2.660994 4.960220 4.120476 1.783691 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 -1.176840 1.020994 0.255146 2 6 0 -1.418172 -0.234300 -0.300795 3 6 0 -0.774669 -1.317553 0.265071 4 6 0 0.741887 1.318960 -0.246604 5 6 0 1.440241 0.235057 0.274054 6 6 0 1.193524 -1.018396 -0.251115 7 1 0 -1.655846 1.880801 -0.179924 8 1 0 -1.764852 -0.307343 -1.315548 9 1 0 1.833894 0.297638 1.272563 10 1 0 1.035452 -1.104985 -1.309524 11 1 0 1.650962 -1.884752 0.194610 12 1 0 -1.123093 1.065853 1.327853 13 1 0 -0.905638 -2.301964 -0.151795 14 1 0 -0.669911 -1.319187 1.333332 15 1 0 0.629310 1.352007 -1.315123 16 1 0 0.933894 2.293358 0.169007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7034694 3.9105525 2.4601087 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 231.5252011907 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.001644 0.003014 -0.025952 Ang= 3.00 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=4724608. 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) = -231.616504775 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000544837 -0.001575619 -0.007430434 2 6 0.012713743 -0.000716074 0.000814755 3 6 -0.007536287 -0.000923038 0.014127100 4 6 -0.008366945 -0.003280999 -0.014379885 5 6 -0.006760758 0.006444681 0.015528698 6 6 0.007584378 -0.000900934 -0.001356886 7 1 0.001031150 -0.000655786 -0.001565577 8 1 -0.000772716 -0.000368568 -0.000865539 9 1 -0.000121449 0.000369650 -0.001390856 10 1 -0.001512318 -0.000290715 0.002229347 11 1 -0.000451482 0.000075224 -0.000049170 12 1 0.004182220 0.001109918 -0.004738189 13 1 -0.000249614 -0.000988804 -0.001059281 14 1 0.006210354 0.001552698 -0.002243264 15 1 -0.004372345 -0.001187254 0.002127967 16 1 -0.002122767 0.001335622 0.000251215 ------------------------------------------------------------------- Cartesian Forces: Max 0.015528698 RMS 0.005184030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015136328 RMS 0.004510856 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10777 0.00347 0.00799 0.01248 0.02211 Eigenvalues --- 0.02325 0.02364 0.02413 0.02876 0.02947 Eigenvalues --- 0.03411 0.03985 0.05268 0.05913 0.06525 Eigenvalues --- 0.07390 0.08095 0.08635 0.09233 0.11177 Eigenvalues --- 0.11650 0.12396 0.12827 0.14665 0.14842 Eigenvalues --- 0.15821 0.18003 0.25662 0.36029 0.36031 Eigenvalues --- 0.36036 0.36051 0.36058 0.36060 0.36062 Eigenvalues --- 0.36122 0.36367 0.36390 0.43882 0.44536 Eigenvalues --- 0.46279 0.469961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 R7 D36 D42 1 0.29781 0.29207 -0.22973 0.22350 0.20808 A1 A10 D37 D4 D3 1 0.20357 -0.19923 0.19866 0.19111 0.19038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03156 0.09988 0.01252 -0.10777 2 R2 -0.66172 0.05187 -0.00048 0.00347 3 R3 0.00169 0.00200 -0.00027 0.00799 4 R4 0.00139 -0.00209 -0.00038 0.01248 5 R5 -0.03287 -0.13428 0.00124 0.02211 6 R6 -0.00002 -0.00173 0.00049 0.02325 7 R7 0.65187 -0.22973 -0.00086 0.02364 8 R8 -0.00174 0.00034 -0.00042 0.02413 9 R9 -0.00148 -0.00093 -0.00295 0.02876 10 R10 -0.02932 0.08993 -0.00241 0.02947 11 R11 -0.00147 -0.00061 -0.00022 0.03411 12 R12 -0.00175 0.00256 0.00020 0.03985 13 R13 0.03022 -0.14701 -0.00309 0.05268 14 R14 -0.00001 -0.00157 0.00212 0.05913 15 R15 0.00138 -0.00300 0.00440 0.06525 16 R16 0.00170 -0.00125 0.00574 0.07390 17 A1 0.07521 0.20357 0.00238 0.08095 18 A2 -0.00480 -0.10235 -0.00434 0.08635 19 A3 -0.01887 -0.02969 -0.00568 0.09233 20 A4 -0.01851 -0.03225 0.00047 0.11177 21 A5 0.01370 0.03895 0.00043 0.11650 22 A6 -0.01647 -0.01099 0.00037 0.12396 23 A7 0.00077 -0.02685 -0.00210 0.12827 24 A8 0.00869 -0.00536 0.00049 0.14665 25 A9 -0.01028 0.02950 -0.00023 0.14842 26 A10 -0.07703 -0.19923 0.00160 0.15821 27 A11 0.00427 0.11593 0.01276 0.18003 28 A12 0.01564 0.02106 0.02777 0.25662 29 A13 0.02193 0.03954 -0.00023 0.36029 30 A14 -0.01208 -0.03363 -0.00024 0.36031 31 A15 0.01594 -0.01024 0.00063 0.36036 32 A16 -0.07445 0.29207 0.00138 0.36051 33 A17 -0.01333 0.02425 -0.00021 0.36058 34 A18 0.01918 -0.03331 -0.00012 0.36060 35 A19 0.01933 -0.03010 0.00128 0.36062 36 A20 0.00601 -0.11316 -0.00144 0.36122 37 A21 0.01660 -0.03533 0.00029 0.36367 38 A22 -0.00112 -0.05247 0.00103 0.36390 39 A23 -0.01055 -0.00040 0.02181 0.43882 40 A24 0.01086 0.01779 0.00418 0.44536 41 A25 0.07337 -0.18602 -0.00645 0.46279 42 A26 0.00882 -0.03896 -0.00299 0.46996 43 A27 -0.01869 -0.02740 0.000001000.00000 44 A28 -0.01655 0.04368 0.000001000.00000 45 A29 0.00085 0.09141 0.000001000.00000 46 A30 -0.01658 0.02330 0.000001000.00000 47 D1 0.05978 0.16259 0.000001000.00000 48 D2 0.06438 0.16332 0.000001000.00000 49 D3 0.05249 0.19038 0.000001000.00000 50 D4 0.05709 0.19111 0.000001000.00000 51 D5 -0.01245 -0.02134 0.000001000.00000 52 D6 -0.00785 -0.02061 0.000001000.00000 53 D7 -0.00203 0.07698 0.000001000.00000 54 D8 0.03959 -0.04100 0.000001000.00000 55 D9 0.08813 0.02715 0.000001000.00000 56 D10 -0.09074 -0.00731 0.000001000.00000 57 D11 -0.04912 -0.12528 0.000001000.00000 58 D12 -0.00057 -0.05713 0.000001000.00000 59 D13 -0.04137 -0.00554 0.000001000.00000 60 D14 0.00025 -0.12351 0.000001000.00000 61 D15 0.04879 -0.05536 0.000001000.00000 62 D16 0.06600 0.10431 0.000001000.00000 63 D17 0.05898 0.13378 0.000001000.00000 64 D18 -0.00689 -0.07426 0.000001000.00000 65 D19 0.06583 0.09559 0.000001000.00000 66 D20 0.05880 0.12505 0.000001000.00000 67 D21 -0.00707 -0.08298 0.000001000.00000 68 D22 0.00049 0.15130 0.000001000.00000 69 D23 0.03820 0.07098 0.000001000.00000 70 D24 0.08962 -0.03291 0.000001000.00000 71 D25 -0.08823 0.09873 0.000001000.00000 72 D26 -0.05051 0.01841 0.000001000.00000 73 D27 0.00091 -0.08548 0.000001000.00000 74 D28 -0.03854 0.07171 0.000001000.00000 75 D29 -0.00083 -0.00861 0.000001000.00000 76 D30 0.05059 -0.11249 0.000001000.00000 77 D31 -0.06337 0.09378 0.000001000.00000 78 D32 -0.06391 0.18018 0.000001000.00000 79 D33 0.00675 -0.11821 0.000001000.00000 80 D34 0.00622 -0.03181 0.000001000.00000 81 D35 -0.05680 0.13710 0.000001000.00000 82 D36 -0.05734 0.22350 0.000001000.00000 83 D37 -0.05812 0.19866 0.000001000.00000 84 D38 0.01412 -0.00795 0.000001000.00000 85 D39 -0.05212 0.29781 0.000001000.00000 86 D40 -0.06272 0.10893 0.000001000.00000 87 D41 0.00952 -0.09768 0.000001000.00000 88 D42 -0.05672 0.20808 0.000001000.00000 RFO step: Lambda0=1.436432428D-03 Lambda=-7.10114271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04552345 RMS(Int)= 0.00100133 Iteration 2 RMS(Cart)= 0.00104633 RMS(Int)= 0.00046658 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00046658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 0.01062 0.00000 0.00365 0.00361 2.63777 R2 5.98600 -0.00842 0.00000 -0.08912 -0.08945 5.89655 R3 2.03354 0.00051 0.00000 0.00056 0.00056 2.03411 R4 2.03143 0.00061 0.00000 0.00146 0.00146 2.03290 R5 2.61011 0.00119 0.00000 0.01666 0.01662 2.62672 R6 2.03112 0.00038 0.00000 0.00140 0.00140 2.03253 R7 5.82850 -0.00138 0.00000 0.05696 0.05736 5.88586 R8 2.03529 -0.00056 0.00000 -0.00174 -0.00174 2.03356 R9 2.02841 0.00125 0.00000 0.00263 0.00263 2.03103 R10 2.62776 0.01465 0.00000 0.01362 0.01359 2.64135 R11 2.03134 0.00098 0.00000 0.00216 0.00216 2.03350 R12 2.03446 0.00089 0.00000 0.00115 0.00115 2.03561 R13 2.61016 0.00328 0.00000 0.02102 0.02097 2.63113 R14 2.03170 0.00051 0.00000 0.00140 0.00140 2.03310 R15 2.02890 0.00038 0.00000 0.00085 0.00085 2.02975 R16 2.03398 -0.00029 0.00000 -0.00103 -0.00103 2.03294 A1 1.03099 -0.00117 0.00000 -0.01863 -0.01924 1.01176 A2 2.07284 0.00030 0.00000 0.00361 0.00374 2.07658 A3 2.03109 0.00215 0.00000 0.02380 0.02318 2.05428 A4 2.47009 -0.00091 0.00000 -0.00428 -0.00407 2.46602 A5 1.72029 -0.00049 0.00000 -0.01417 -0.01376 1.70652 A6 1.97399 0.00026 0.00000 0.00739 0.00665 1.98063 A7 2.05129 0.00729 0.00000 0.03219 0.03193 2.08322 A8 2.08699 -0.00586 0.00000 -0.02233 -0.02217 2.06483 A9 2.07575 -0.00155 0.00000 -0.00822 -0.00816 2.06759 A10 1.03643 -0.01496 0.00000 -0.02766 -0.02706 1.00937 A11 2.09625 0.00825 0.00000 0.00629 0.00622 2.10248 A12 2.04249 0.00100 0.00000 0.02416 0.02324 2.06573 A13 2.46050 0.00578 0.00000 0.01239 0.01209 2.47260 A14 1.68949 -0.00087 0.00000 -0.01544 -0.01476 1.67473 A15 1.97760 -0.00288 0.00000 -0.00232 -0.00269 1.97491 A16 1.06845 -0.00384 0.00000 -0.05851 -0.05780 1.01064 A17 1.71094 0.00051 0.00000 -0.00256 -0.00123 1.70971 A18 2.49364 -0.00100 0.00000 0.00055 -0.00149 2.49215 A19 2.03616 0.00275 0.00000 0.02788 0.02656 2.06273 A20 2.06164 0.00108 0.00000 -0.00922 -0.00970 2.05195 A21 1.95475 0.00006 0.00000 0.02027 0.02001 1.97476 A22 2.06610 0.00828 0.00000 0.04433 0.04419 2.11029 A23 2.07860 -0.00593 0.00000 -0.02186 -0.02241 2.05618 A24 2.06161 -0.00195 0.00000 -0.00760 -0.00770 2.05391 A25 1.03403 -0.01514 0.00000 -0.02877 -0.02834 1.00569 A26 1.67027 0.00188 0.00000 0.01067 0.01033 1.68059 A27 2.44973 0.00462 0.00000 0.01848 0.01803 2.46776 A28 2.06497 0.00052 0.00000 0.01069 0.01050 2.07548 A29 2.09103 0.00788 0.00000 -0.00951 -0.00885 2.08217 A30 1.98875 -0.00355 0.00000 -0.00365 -0.00405 1.98471 D1 0.76161 0.00005 0.00000 -0.02481 -0.02547 0.73613 D2 -1.98522 0.00068 0.00000 -0.02765 -0.02810 -2.01332 D3 3.12505 -0.00131 0.00000 -0.03418 -0.03466 3.09039 D4 0.37822 -0.00068 0.00000 -0.03702 -0.03729 0.34093 D5 -0.70572 0.00275 0.00000 0.01952 0.01981 -0.68591 D6 2.83064 0.00338 0.00000 0.01668 0.01718 2.84781 D7 3.11785 0.00210 0.00000 -0.00248 -0.00261 3.11524 D8 1.02889 -0.00073 0.00000 -0.01490 -0.01511 1.01378 D9 -1.40498 -0.00379 0.00000 -0.05681 -0.05719 -1.46217 D10 1.39879 0.00261 0.00000 0.01177 0.01205 1.41084 D11 -0.69017 -0.00022 0.00000 -0.00066 -0.00045 -0.69062 D12 -3.12404 -0.00329 0.00000 -0.04256 -0.04252 3.11662 D13 -1.14623 0.00506 0.00000 0.03607 0.03609 -1.11013 D14 3.04800 0.00223 0.00000 0.02364 0.02359 3.07159 D15 0.61413 -0.00084 0.00000 -0.01826 -0.01848 0.59565 D16 -0.75963 0.00730 0.00000 0.01891 0.01905 -0.74057 D17 -3.10634 0.00607 0.00000 0.01228 0.01229 -3.09405 D18 0.66322 -0.00353 0.00000 -0.03432 -0.03455 0.62867 D19 1.98981 0.00566 0.00000 0.01836 0.01845 2.00826 D20 -0.35689 0.00442 0.00000 0.01173 0.01168 -0.34521 D21 -2.87052 -0.00518 0.00000 -0.03486 -0.03516 -2.90568 D22 -3.09611 0.00068 0.00000 -0.03032 -0.03037 -3.12648 D23 -1.07018 0.00399 0.00000 0.00957 0.00977 -1.06041 D24 1.45016 0.00330 0.00000 0.05844 0.05829 1.50845 D25 -1.32853 -0.00501 0.00000 -0.05605 -0.05614 -1.38467 D26 0.69740 -0.00170 0.00000 -0.01616 -0.01600 0.68140 D27 -3.06544 -0.00239 0.00000 0.03270 0.03252 -3.03292 D28 1.13697 -0.00361 0.00000 -0.07283 -0.07298 1.06399 D29 -3.12029 -0.00030 0.00000 -0.03294 -0.03283 3.13006 D30 -0.59995 -0.00098 0.00000 0.01592 0.01568 -0.58427 D31 0.73579 0.00082 0.00000 -0.00721 -0.00765 0.72814 D32 -1.98730 0.00024 0.00000 -0.04389 -0.04429 -2.03159 D33 -0.73734 0.00397 0.00000 0.04547 0.04590 -0.69144 D34 2.82275 0.00339 0.00000 0.00879 0.00926 2.83201 D35 3.13652 -0.00132 0.00000 -0.01565 -0.01475 3.12176 D36 0.41342 -0.00191 0.00000 -0.05233 -0.05139 0.36203 D37 -0.70722 0.00445 0.00000 -0.02419 -0.02372 -0.73094 D38 0.67310 -0.00345 0.00000 -0.03657 -0.03668 0.63642 D39 -3.04202 0.00452 0.00000 -0.04228 -0.04242 -3.08444 D40 2.01997 0.00403 0.00000 0.00853 0.00930 2.02927 D41 -2.88289 -0.00386 0.00000 -0.00386 -0.00366 -2.88655 D42 -0.31482 0.00411 0.00000 -0.00956 -0.00940 -0.32422 Item Value Threshold Converged? Maximum Force 0.015136 0.000450 NO RMS Force 0.004511 0.000300 NO Maximum Displacement 0.199617 0.001800 NO RMS Displacement 0.045795 0.001200 NO Predicted change in Energy=-3.032431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.183821 2.375920 -0.602175 2 6 0 -4.826447 1.778990 0.607931 3 6 0 -3.862240 2.382339 1.406919 4 6 0 -3.555003 2.165515 -1.684959 5 6 0 -2.576297 2.756740 -0.881051 6 6 0 -2.214415 2.190517 0.338385 7 1 0 -5.895960 1.879245 -1.238425 8 1 0 -5.007993 0.725952 0.730390 9 1 0 -2.371915 3.802946 -1.026565 10 1 0 -2.185249 1.120384 0.425823 11 1 0 -1.496686 2.695214 0.960852 12 1 0 -5.262005 3.448556 -0.626810 13 1 0 -3.541707 1.915326 2.321892 14 1 0 -3.831345 3.455921 1.447031 15 1 0 -3.569846 1.092243 -1.761271 16 1 0 -3.806372 2.659196 -2.608783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395850 0.000000 3 C 2.404803 1.390003 0.000000 4 C 1.967166 2.650154 3.114662 0.000000 5 C 2.649901 2.869885 2.651157 1.397741 0.000000 6 C 3.120320 2.657955 1.973294 2.427287 1.392333 7 H 1.076402 2.136103 3.374458 2.400296 3.452227 8 H 2.128154 1.075566 2.124631 3.165033 3.554432 9 H 3.181717 3.576689 3.187639 2.124702 1.075868 10 H 3.409485 2.728160 2.316761 2.724688 2.130376 11 H 4.017457 3.471503 2.427491 3.393753 2.135873 12 H 1.075764 2.121732 2.689278 2.383219 2.785009 13 H 3.385093 2.146348 1.076112 4.014676 3.449469 14 H 2.682319 2.122832 1.074776 3.398657 2.735683 15 H 2.365639 2.768354 3.433260 1.076084 2.128962 16 H 2.450324 3.487487 4.025622 1.077199 2.123124 6 7 8 9 10 6 C 0.000000 7 H 4.017087 0.000000 8 H 3.178474 2.448428 0.000000 9 H 2.118448 4.020498 4.416298 0.000000 10 H 1.074096 4.137024 2.866396 3.056209 0.000000 11 H 1.075788 4.985602 4.032417 2.437810 1.800130 12 H 3.435414 1.799641 3.052718 2.939050 3.999356 13 H 2.402443 4.268450 2.469309 4.017921 2.463126 14 H 2.333411 3.736337 3.057909 2.892929 3.034342 15 H 2.729827 2.510686 2.900140 3.053317 2.588683 16 H 3.382275 2.617743 4.041212 2.422652 3.768927 11 12 13 14 15 11 H 0.000000 12 H 4.155216 0.000000 13 H 2.577356 3.742334 0.000000 14 H 2.503133 2.519455 1.795190 0.000000 15 H 3.778553 3.114902 4.165391 3.993564 0.000000 16 H 4.251851 2.582668 4.993490 4.133402 1.797098 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 -0.975359 1.184191 0.264858 2 6 0 -1.410661 -0.027658 -0.273967 3 6 0 -0.929997 -1.220161 0.254242 4 6 0 0.920755 1.232312 -0.256850 5 6 0 1.408979 0.027964 0.257797 6 6 0 0.977457 -1.194304 -0.250574 7 1 0 -1.314259 2.104175 -0.179457 8 1 0 -1.795929 -0.030220 -1.278161 9 1 0 1.824356 0.037877 1.250197 10 1 0 0.783753 -1.279548 -1.303614 11 1 0 1.329575 -2.105643 0.199752 12 1 0 -0.855253 1.242440 1.332308 13 1 0 -1.219655 -2.163224 -0.175579 14 1 0 -0.752820 -1.274857 1.312902 15 1 0 0.776100 1.309070 -1.320401 16 1 0 1.277086 2.145870 0.189016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898290 4.1370198 2.5034639 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 232.7257042952 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997240 -0.001758 -0.006106 0.073978 Ang= -8.52 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=4724691. 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) = -231.618317974 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 -0.000829548 0.000531705 -0.001404935 2 6 0.003302599 -0.000591873 0.001432535 3 6 -0.005452826 0.005530212 0.003207933 4 6 0.004857718 -0.000903949 0.001043170 5 6 0.001375487 0.000515490 0.004238369 6 6 0.001473851 -0.004402599 -0.008355083 7 1 -0.001192299 0.000092966 0.001217958 8 1 -0.000383841 -0.000059231 0.000453473 9 1 0.000304982 0.000155439 -0.000486703 10 1 0.003211336 -0.000252534 -0.001955665 11 1 -0.000021271 0.000679955 -0.000369060 12 1 0.000848434 -0.000496702 -0.001676996 13 1 -0.002164495 -0.001626156 -0.000288772 14 1 -0.002167978 0.000051780 0.001550474 15 1 -0.000744916 0.000711494 0.000449538 16 1 -0.002417232 0.000064003 0.000943764 ------------------------------------------------------------------- Cartesian Forces: Max 0.008355083 RMS 0.002365429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007969257 RMS 0.002353967 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08769 0.00261 0.00812 0.01437 0.01991 Eigenvalues --- 0.02238 0.02292 0.02505 0.02531 0.03265 Eigenvalues --- 0.03648 0.04234 0.05316 0.05726 0.06361 Eigenvalues --- 0.07823 0.08201 0.08970 0.09264 0.11435 Eigenvalues --- 0.11910 0.12607 0.13187 0.14857 0.15020 Eigenvalues --- 0.15773 0.17304 0.28117 0.36029 0.36031 Eigenvalues --- 0.36043 0.36055 0.36060 0.36061 0.36068 Eigenvalues --- 0.36122 0.36367 0.36389 0.44493 0.45292 Eigenvalues --- 0.46224 0.476601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 R7 D36 D37 1 0.29372 0.25417 -0.25398 0.22627 0.21214 A10 D42 A25 A1 D4 1 -0.20422 0.20114 -0.19184 0.19107 0.18518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03252 0.10457 0.00762 -0.08769 2 R2 -0.65975 -0.03857 -0.00088 0.00261 3 R3 0.00172 0.00255 -0.00019 0.00812 4 R4 0.00143 0.00067 -0.00053 0.01437 5 R5 -0.03263 -0.12296 -0.00256 0.01991 6 R6 0.00000 -0.00205 -0.00094 0.02238 7 R7 0.65915 -0.25398 0.00046 0.02292 8 R8 -0.00173 0.00097 -0.00141 0.02505 9 R9 -0.00143 0.00025 -0.00145 0.02531 10 R10 -0.03180 0.10558 0.00030 0.03265 11 R11 -0.00143 0.00293 0.00123 0.03648 12 R12 -0.00173 0.00430 0.00365 0.04234 13 R13 0.03145 -0.12360 -0.00595 0.05316 14 R14 0.00000 -0.00220 0.00000 0.05726 15 R15 0.00143 -0.00314 -0.00009 0.06361 16 R16 0.00172 -0.00130 0.00266 0.07823 17 A1 0.07304 0.19107 -0.00147 0.08201 18 A2 -0.00365 -0.09864 -0.00289 0.08970 19 A3 -0.01575 -0.02977 -0.00012 0.09264 20 A4 -0.01675 -0.01090 0.00099 0.11435 21 A5 0.01077 0.03419 0.00012 0.11910 22 A6 -0.01609 -0.01281 -0.00149 0.12607 23 A7 -0.00032 -0.02508 0.00369 0.13187 24 A8 0.01015 -0.00949 -0.00032 0.14857 25 A9 -0.00990 0.02278 -0.00011 0.15020 26 A10 -0.07303 -0.20422 0.00347 0.15773 27 A11 0.00301 0.12500 0.00882 0.17304 28 A12 0.01334 0.02985 -0.00943 0.28117 29 A13 0.01787 0.04534 -0.00002 0.36029 30 A14 -0.00860 -0.04391 -0.00006 0.36031 31 A15 0.01578 -0.02049 0.00052 0.36043 32 A16 -0.07116 0.25417 -0.00024 0.36055 33 A17 -0.01001 0.02310 0.00017 0.36060 34 A18 0.01369 0.01692 0.00029 0.36061 35 A19 0.01681 -0.02404 -0.00085 0.36068 36 A20 0.00497 -0.12418 0.00010 0.36122 37 A21 0.01584 -0.03878 0.00014 0.36367 38 A22 -0.00001 -0.02944 0.00029 0.36389 39 A23 -0.01005 -0.00774 -0.00124 0.44493 40 A24 0.00999 0.00585 -0.00747 0.45292 41 A25 0.07184 -0.19184 -0.00305 0.46224 42 A26 0.00732 -0.03999 -0.00922 0.47660 43 A27 -0.01523 -0.01862 0.000001000.00000 44 A28 -0.01440 0.05051 0.000001000.00000 45 A29 -0.00183 0.08472 0.000001000.00000 46 A30 -0.01577 0.02539 0.000001000.00000 47 D1 0.06060 0.10767 0.000001000.00000 48 D2 0.06302 0.13518 0.000001000.00000 49 D3 0.05345 0.15767 0.000001000.00000 50 D4 0.05587 0.18518 0.000001000.00000 51 D5 -0.01060 -0.07849 0.000001000.00000 52 D6 -0.00818 -0.05098 0.000001000.00000 53 D7 -0.00126 0.05130 0.000001000.00000 54 D8 0.03861 -0.08344 0.000001000.00000 55 D9 0.08744 -0.02440 0.000001000.00000 56 D10 -0.08877 -0.01403 0.000001000.00000 57 D11 -0.04891 -0.14877 0.000001000.00000 58 D12 -0.00007 -0.08973 0.000001000.00000 59 D13 -0.03980 -0.03972 0.000001000.00000 60 D14 0.00006 -0.17446 0.000001000.00000 61 D15 0.04890 -0.11541 0.000001000.00000 62 D16 0.06058 0.12970 0.000001000.00000 63 D17 0.05497 0.15477 0.000001000.00000 64 D18 -0.01080 -0.09134 0.000001000.00000 65 D19 0.06265 0.09491 0.000001000.00000 66 D20 0.05703 0.11998 0.000001000.00000 67 D21 -0.00873 -0.12613 0.000001000.00000 68 D22 -0.00055 0.14354 0.000001000.00000 69 D23 0.03869 0.05441 0.000001000.00000 70 D24 0.08856 0.04461 0.000001000.00000 71 D25 -0.08883 0.09283 0.000001000.00000 72 D26 -0.04959 0.00369 0.000001000.00000 73 D27 0.00028 -0.00611 0.000001000.00000 74 D28 -0.03999 0.02904 0.000001000.00000 75 D29 -0.00075 -0.06010 0.000001000.00000 76 D30 0.04912 -0.06990 0.000001000.00000 77 D31 -0.06000 0.04848 0.000001000.00000 78 D32 -0.06193 0.13832 0.000001000.00000 79 D33 0.01083 -0.16178 0.000001000.00000 80 D34 0.00891 -0.07194 0.000001000.00000 81 D35 -0.05210 0.13643 0.000001000.00000 82 D36 -0.05402 0.22627 0.000001000.00000 83 D37 -0.05882 0.21214 0.000001000.00000 84 D38 0.01211 -0.01451 0.000001000.00000 85 D39 -0.05279 0.29372 0.000001000.00000 86 D40 -0.06113 0.11956 0.000001000.00000 87 D41 0.00981 -0.10710 0.000001000.00000 88 D42 -0.05509 0.20114 0.000001000.00000 RFO step: Lambda0=6.570057450D-04 Lambda=-3.08039798D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03343747 RMS(Int)= 0.00065706 Iteration 2 RMS(Cart)= 0.00065476 RMS(Int)= 0.00032921 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00032921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 0.00051 0.00000 -0.01360 -0.01380 2.62398 R2 5.89655 0.00475 0.00000 0.04455 0.04459 5.94114 R3 2.03411 0.00003 0.00000 -0.00043 -0.00043 2.03367 R4 2.03290 -0.00052 0.00000 -0.00228 -0.00228 2.03062 R5 2.62672 -0.00344 0.00000 0.00232 0.00228 2.62900 R6 2.03253 0.00017 0.00000 0.00054 0.00054 2.03307 R7 5.88586 0.00424 0.00000 0.08216 0.08233 5.96819 R8 2.03356 -0.00018 0.00000 -0.00061 -0.00061 2.03294 R9 2.03103 0.00005 0.00000 -0.00086 -0.00086 2.03017 R10 2.64135 -0.00343 0.00000 -0.02224 -0.02228 2.61907 R11 2.03350 -0.00073 0.00000 -0.00306 -0.00306 2.03045 R12 2.03561 -0.00022 0.00000 -0.00154 -0.00154 2.03407 R13 2.63113 -0.00797 0.00000 -0.00690 -0.00710 2.62403 R14 2.03310 0.00027 0.00000 0.00080 0.00080 2.03390 R15 2.02975 0.00018 0.00000 0.00003 0.00003 2.02978 R16 2.03294 0.00009 0.00000 0.00004 0.00004 2.03299 A1 1.01176 0.00665 0.00000 -0.00109 -0.00101 1.01075 A2 2.07658 -0.00375 0.00000 0.00774 0.00771 2.08429 A3 2.05428 0.00046 0.00000 0.02296 0.02253 2.07681 A4 2.46602 -0.00273 0.00000 -0.02221 -0.02237 2.44365 A5 1.70652 0.00025 0.00000 -0.00951 -0.00976 1.69676 A6 1.98063 0.00109 0.00000 0.00420 0.00298 1.98362 A7 2.08322 -0.00092 0.00000 0.00416 0.00371 2.08693 A8 2.06483 -0.00007 0.00000 0.00388 0.00366 2.06848 A9 2.06759 0.00163 0.00000 0.00687 0.00666 2.07426 A10 1.00937 -0.00147 0.00000 -0.00876 -0.00881 1.00055 A11 2.10248 0.00030 0.00000 -0.01513 -0.01517 2.08730 A12 2.06573 -0.00029 0.00000 0.00877 0.00878 2.07451 A13 2.47260 0.00050 0.00000 -0.00325 -0.00343 2.46917 A14 1.67473 0.00102 0.00000 0.00611 0.00610 1.68084 A15 1.97491 -0.00038 0.00000 0.00778 0.00778 1.98270 A16 1.01064 0.00742 0.00000 -0.00554 -0.00565 1.00500 A17 1.70971 0.00007 0.00000 0.00220 0.00215 1.71186 A18 2.49215 -0.00393 0.00000 -0.03534 -0.03544 2.45671 A19 2.06273 0.00071 0.00000 0.01831 0.01810 2.08082 A20 2.05195 -0.00469 0.00000 -0.01465 -0.01520 2.03674 A21 1.97476 0.00213 0.00000 0.02396 0.02379 1.99855 A22 2.11029 -0.00255 0.00000 0.00130 0.00066 2.11095 A23 2.05618 0.00036 0.00000 0.00395 0.00364 2.05983 A24 2.05391 0.00243 0.00000 0.01229 0.01198 2.06589 A25 1.00569 -0.00076 0.00000 -0.00465 -0.00465 1.00104 A26 1.68059 0.00132 0.00000 0.02295 0.02237 1.70297 A27 2.46776 0.00010 0.00000 0.00691 0.00558 2.47333 A28 2.07548 0.00049 0.00000 0.00398 0.00356 2.07904 A29 2.08217 -0.00044 0.00000 -0.04835 -0.04802 2.03416 A30 1.98471 -0.00052 0.00000 0.01543 0.01392 1.99862 D1 0.73613 0.00523 0.00000 0.05612 0.05597 0.79211 D2 -2.01332 0.00311 0.00000 0.01326 0.01319 -2.00014 D3 3.09039 0.00428 0.00000 0.02695 0.02658 3.11697 D4 0.34093 0.00216 0.00000 -0.01591 -0.01620 0.32473 D5 -0.68591 0.00108 0.00000 0.08582 0.08610 -0.59981 D6 2.84781 -0.00104 0.00000 0.04296 0.04331 2.89113 D7 3.11524 0.00256 0.00000 0.02505 0.02514 3.14038 D8 1.01378 0.00266 0.00000 0.03449 0.03468 1.04846 D9 -1.46217 0.00087 0.00000 -0.06442 -0.06467 -1.52683 D10 1.41084 -0.00028 0.00000 0.00315 0.00345 1.41429 D11 -0.69062 -0.00018 0.00000 0.01259 0.01299 -0.67763 D12 3.11662 -0.00197 0.00000 -0.08632 -0.08636 3.03026 D13 -1.11013 0.00178 0.00000 0.05867 0.05856 -1.05158 D14 3.07159 0.00188 0.00000 0.06811 0.06810 3.13969 D15 0.59565 0.00009 0.00000 -0.03080 -0.03125 0.56440 D16 -0.74057 -0.00023 0.00000 -0.03224 -0.03207 -0.77264 D17 -3.09405 -0.00043 0.00000 -0.03112 -0.03120 -3.12525 D18 0.62867 0.00038 0.00000 -0.03646 -0.03646 0.59221 D19 2.00826 0.00151 0.00000 0.01002 0.01018 2.01845 D20 -0.34521 0.00131 0.00000 0.01114 0.01105 -0.33416 D21 -2.90568 0.00212 0.00000 0.00580 0.00579 -2.89989 D22 -3.12648 0.00143 0.00000 0.01777 0.01794 -3.10853 D23 -1.06041 0.00090 0.00000 0.03923 0.03930 -1.02111 D24 1.50845 -0.00194 0.00000 0.03163 0.03157 1.54001 D25 -1.38467 -0.00001 0.00000 -0.01636 -0.01623 -1.40090 D26 0.68140 -0.00053 0.00000 0.00509 0.00512 0.68652 D27 -3.03292 -0.00338 0.00000 -0.00250 -0.00261 -3.03553 D28 1.06399 0.00210 0.00000 0.00915 0.00926 1.07326 D29 3.13006 0.00158 0.00000 0.03060 0.03062 -3.12251 D30 -0.58427 -0.00127 0.00000 0.02301 0.02289 -0.56138 D31 0.72814 0.00463 0.00000 0.05628 0.05596 0.78410 D32 -2.03159 0.00338 0.00000 0.00247 0.00225 -2.02934 D33 -0.69144 0.00032 0.00000 0.06996 0.06990 -0.62154 D34 2.83201 -0.00093 0.00000 0.01616 0.01620 2.84821 D35 3.12176 0.00234 0.00000 0.01919 0.01921 3.14097 D36 0.36203 0.00109 0.00000 -0.03462 -0.03449 0.32754 D37 -0.73094 0.00026 0.00000 -0.03888 -0.03879 -0.76973 D38 0.63642 0.00116 0.00000 -0.01363 -0.01401 0.62241 D39 -3.08444 0.00012 0.00000 -0.06264 -0.06270 3.13605 D40 2.02927 0.00107 0.00000 0.01311 0.01332 2.04259 D41 -2.88655 0.00197 0.00000 0.03835 0.03810 -2.84845 D42 -0.32422 0.00093 0.00000 -0.01066 -0.01059 -0.33481 Item Value Threshold Converged? Maximum Force 0.007969 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.124346 0.001800 NO RMS Displacement 0.033565 0.001200 NO Predicted change in Energy=-1.324366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.201319 2.371902 -0.582936 2 6 0 -4.830492 1.776397 0.615368 3 6 0 -3.898284 2.404865 1.434807 4 6 0 -3.530640 2.163174 -1.692627 5 6 0 -2.580543 2.756539 -0.876483 6 6 0 -2.196894 2.164883 0.319720 7 1 0 -5.905412 1.872664 -1.225714 8 1 0 -5.004028 0.722000 0.740227 9 1 0 -2.375249 3.803543 -1.018066 10 1 0 -2.140255 1.093882 0.378594 11 1 0 -1.450392 2.683632 0.895051 12 1 0 -5.252175 3.443843 -0.638009 13 1 0 -3.599436 1.936495 2.356023 14 1 0 -3.881650 3.478379 1.472940 15 1 0 -3.563455 1.091734 -1.766235 16 1 0 -3.777077 2.681073 -2.603478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388550 0.000000 3 C 2.402139 1.391210 0.000000 4 C 2.016469 2.676948 3.158231 0.000000 5 C 2.665066 2.872031 2.683686 1.385950 0.000000 6 C 3.143917 2.678464 2.048350 2.414213 1.388576 7 H 1.076174 2.134081 3.374933 2.437611 3.458027 8 H 2.124114 1.075852 2.130058 3.188516 3.553362 9 H 3.197749 3.578497 3.208195 2.116783 1.076294 10 H 3.453692 2.785546 2.434117 2.714133 2.129202 11 H 4.043645 3.510893 2.522146 3.360712 2.102590 12 H 1.074558 2.128179 2.684969 2.390818 2.768911 13 H 3.375365 2.137993 1.075788 4.055575 3.487077 14 H 2.681873 2.128961 1.074320 3.445837 2.780957 15 H 2.391992 2.783196 3.476074 1.074467 2.128227 16 H 2.491313 3.505580 4.049534 1.076382 2.102356 6 7 8 9 10 6 C 0.000000 7 H 4.028258 0.000000 8 H 3.184139 2.449784 0.000000 9 H 2.122896 4.029077 4.415652 0.000000 10 H 1.074112 4.166139 2.910374 3.057473 0.000000 11 H 1.075812 5.000251 4.062056 2.401994 1.808298 12 H 3.447858 1.800199 3.060970 2.924128 4.029869 13 H 2.483106 4.260334 2.461438 4.045859 2.597967 14 H 2.427672 3.735862 3.065000 2.929179 3.148949 15 H 2.714838 2.527208 2.914499 3.053768 2.574062 16 H 3.362814 2.661122 4.064940 2.395536 3.753813 11 12 13 14 15 11 H 0.000000 12 H 4.169141 0.000000 13 H 2.703894 3.737361 0.000000 14 H 2.622326 2.517069 1.799134 0.000000 15 H 3.752547 3.107585 4.208079 4.036035 0.000000 16 H 4.201567 2.573091 5.018227 4.154975 1.809035 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 -0.907525 1.251858 0.252616 2 6 0 -1.408464 0.078379 -0.295177 3 6 0 -1.061962 -1.145256 0.268841 4 6 0 1.043476 1.151565 -0.247069 5 6 0 1.401008 -0.079502 0.279717 6 6 0 0.912043 -1.258993 -0.266046 7 1 0 -1.158705 2.195631 -0.199435 8 1 0 -1.773388 0.098773 -1.307043 9 1 0 1.799936 -0.105256 1.279018 10 1 0 0.766308 -1.322412 -1.328335 11 1 0 1.239580 -2.174172 0.194971 12 1 0 -0.759312 1.308764 1.315382 13 1 0 -1.437683 -2.055415 -0.164478 14 1 0 -0.915088 -1.203428 1.331483 15 1 0 0.905040 1.247830 -1.308223 16 1 0 1.461854 2.021370 0.229373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987776 4.0103699 2.4722523 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 231.6207681483 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 -0.000177 0.006239 0.038484 Ang= -4.47 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=4724649. 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) = -231.618441657 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 0.000088769 -0.000473977 -0.006341799 2 6 0.002297696 0.003943965 0.003921311 3 6 -0.000923863 -0.004502427 -0.001138676 4 6 -0.000419062 0.001708787 -0.002141449 5 6 0.003704598 -0.002682340 0.003230316 6 6 0.003505453 0.006391759 -0.005264988 7 1 -0.000569707 -0.000082150 0.000920988 8 1 -0.000116470 0.000605069 0.000749298 9 1 0.000119702 -0.000424659 0.000625541 10 1 -0.001716502 0.000427355 0.001508807 11 1 -0.001745263 -0.001713917 0.005264548 12 1 -0.000515063 -0.000295507 0.000805787 13 1 0.000438785 -0.000963440 -0.000622715 14 1 0.000624282 -0.000269557 -0.000928270 15 1 -0.000105150 0.000490331 -0.000243184 16 1 -0.004668203 -0.002159292 -0.000345515 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391759 RMS 0.002464381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006359496 RMS 0.001447485 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 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 --- -0.08709 0.00578 0.00824 0.01499 0.02196 Eigenvalues --- 0.02251 0.02430 0.02479 0.03153 0.03284 Eigenvalues --- 0.03629 0.04175 0.05576 0.05734 0.06454 Eigenvalues --- 0.07939 0.08557 0.09129 0.09348 0.11447 Eigenvalues --- 0.11942 0.12579 0.13286 0.15074 0.15236 Eigenvalues --- 0.15375 0.17186 0.28685 0.36029 0.36031 Eigenvalues --- 0.36043 0.36055 0.36061 0.36064 0.36071 Eigenvalues --- 0.36127 0.36367 0.36398 0.44465 0.45518 Eigenvalues --- 0.46356 0.479051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 R7 D36 D37 1 0.27171 0.26114 -0.24761 0.23484 0.21098 A10 A1 A25 D4 D42 1 -0.20288 0.19745 -0.18987 0.18975 0.18562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03272 0.09719 0.00157 -0.08709 2 R2 -0.65746 -0.04465 0.00179 0.00578 3 R3 0.00173 0.00294 -0.00068 0.00824 4 R4 0.00144 0.00133 -0.00089 0.01499 5 R5 -0.03387 -0.11716 0.00005 0.02196 6 R6 0.00000 -0.00107 0.00023 0.02251 7 R7 0.65900 -0.24761 0.00061 0.02430 8 R8 -0.00172 0.00104 0.00110 0.02479 9 R9 -0.00142 0.00089 0.00382 0.03153 10 R10 -0.03209 0.09398 0.00141 0.03284 11 R11 -0.00142 0.00392 -0.00068 0.03629 12 R12 -0.00172 0.00371 0.00075 0.04175 13 R13 0.03308 -0.12165 -0.00202 0.05576 14 R14 0.00000 -0.00121 0.00082 0.05734 15 R15 0.00144 -0.00224 0.00160 0.06454 16 R16 0.00173 -0.00291 -0.00052 0.07939 17 A1 0.07390 0.19745 0.00109 0.08557 18 A2 -0.00240 -0.09718 -0.00088 0.09129 19 A3 -0.01357 -0.02147 -0.00007 0.09348 20 A4 -0.01906 -0.01900 -0.00064 0.11447 21 A5 0.00983 0.03350 0.00042 0.11942 22 A6 -0.01577 -0.00758 -0.00054 0.12579 23 A7 0.00039 -0.03363 -0.00149 0.13286 24 A8 0.00767 -0.00724 -0.00051 0.15074 25 A9 -0.00802 0.03120 0.00102 0.15236 26 A10 -0.07322 -0.20288 -0.00076 0.15375 27 A11 0.00376 0.12370 -0.00062 0.17186 28 A12 0.01289 0.03385 0.00740 0.28685 29 A13 0.01838 0.04628 0.00002 0.36029 30 A14 -0.00953 -0.04196 -0.00018 0.36031 31 A15 0.01531 -0.02373 -0.00006 0.36043 32 A16 -0.07278 0.26114 0.00002 0.36055 33 A17 -0.00943 0.02311 0.00000 0.36061 34 A18 0.01457 0.01636 0.00051 0.36064 35 A19 0.01561 -0.01927 -0.00072 0.36071 36 A20 0.00387 -0.12886 0.00070 0.36127 37 A21 0.01542 -0.03257 -0.00007 0.36367 38 A22 -0.00055 -0.03587 -0.00089 0.36398 39 A23 -0.00724 -0.00499 0.00109 0.44465 40 A24 0.00792 0.01596 0.00399 0.45518 41 A25 0.07297 -0.18987 -0.00658 0.46356 42 A26 0.00957 -0.03653 0.00511 0.47905 43 A27 -0.01450 -0.01605 0.000001000.00000 44 A28 -0.01508 0.05561 0.000001000.00000 45 A29 -0.00545 0.07775 0.000001000.00000 46 A30 -0.01502 0.03269 0.000001000.00000 47 D1 0.06357 0.11976 0.000001000.00000 48 D2 0.06506 0.14384 0.000001000.00000 49 D3 0.05526 0.16567 0.000001000.00000 50 D4 0.05674 0.18975 0.000001000.00000 51 D5 -0.00980 -0.07521 0.000001000.00000 52 D6 -0.00832 -0.05114 0.000001000.00000 53 D7 -0.00213 0.05582 0.000001000.00000 54 D8 0.03806 -0.07620 0.000001000.00000 55 D9 0.08740 -0.03663 0.000001000.00000 56 D10 -0.08870 -0.01422 0.000001000.00000 57 D11 -0.04851 -0.14624 0.000001000.00000 58 D12 0.00083 -0.10666 0.000001000.00000 59 D13 -0.04057 -0.03386 0.000001000.00000 60 D14 -0.00038 -0.16587 0.000001000.00000 61 D15 0.04896 -0.12630 0.000001000.00000 62 D16 0.06362 0.12818 0.000001000.00000 63 D17 0.05483 0.14791 0.000001000.00000 64 D18 -0.01047 -0.09709 0.000001000.00000 65 D19 0.06526 0.09629 0.000001000.00000 66 D20 0.05648 0.11602 0.000001000.00000 67 D21 -0.00883 -0.12897 0.000001000.00000 68 D22 0.00026 0.14578 0.000001000.00000 69 D23 0.03951 0.05606 0.000001000.00000 70 D24 0.08824 0.06116 0.000001000.00000 71 D25 -0.08853 0.09162 0.000001000.00000 72 D26 -0.04928 0.00191 0.000001000.00000 73 D27 -0.00054 0.00700 0.000001000.00000 74 D28 -0.04002 0.02588 0.000001000.00000 75 D29 -0.00077 -0.06384 0.000001000.00000 76 D30 0.04796 -0.05874 0.000001000.00000 77 D31 -0.06197 0.06278 0.000001000.00000 78 D32 -0.06387 0.14472 0.000001000.00000 79 D33 0.01137 -0.15865 0.000001000.00000 80 D34 0.00947 -0.07671 0.000001000.00000 81 D35 -0.05172 0.15290 0.000001000.00000 82 D36 -0.05361 0.23484 0.000001000.00000 83 D37 -0.06388 0.21098 0.000001000.00000 84 D38 0.01031 -0.01027 0.000001000.00000 85 D39 -0.05276 0.27171 0.000001000.00000 86 D40 -0.06475 0.12489 0.000001000.00000 87 D41 0.00944 -0.09636 0.000001000.00000 88 D42 -0.05364 0.18562 0.000001000.00000 RFO step: Lambda0=2.817561347D-05 Lambda=-1.67554463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02237426 RMS(Int)= 0.00087448 Iteration 2 RMS(Cart)= 0.00079185 RMS(Int)= 0.00038817 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00038817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 0.00409 0.00000 0.00137 0.00124 2.62522 R2 5.94114 -0.00055 0.00000 0.01743 0.01741 5.95855 R3 2.03367 -0.00014 0.00000 -0.00063 -0.00063 2.03305 R4 2.03062 -0.00031 0.00000 0.00014 0.00014 2.03076 R5 2.62900 -0.00284 0.00000 -0.00632 -0.00628 2.62272 R6 2.03307 -0.00049 0.00000 -0.00006 -0.00006 2.03301 R7 5.96819 -0.00227 0.00000 -0.03054 -0.03042 5.93777 R8 2.03294 0.00001 0.00000 -0.00021 -0.00021 2.03273 R9 2.03017 -0.00029 0.00000 -0.00084 -0.00084 2.02933 R10 2.61907 0.00636 0.00000 0.00484 0.00487 2.62394 R11 2.03045 -0.00047 0.00000 0.00065 0.00065 2.03109 R12 2.03407 0.00032 0.00000 -0.00068 -0.00068 2.03339 R13 2.62403 -0.00066 0.00000 -0.00142 -0.00155 2.62248 R14 2.03390 -0.00047 0.00000 -0.00039 -0.00039 2.03351 R15 2.02978 -0.00043 0.00000 -0.00031 -0.00031 2.02947 R16 2.03299 0.00078 0.00000 -0.00074 -0.00074 2.03225 A1 1.01075 -0.00229 0.00000 0.00006 -0.00014 1.01061 A2 2.08429 0.00137 0.00000 -0.00561 -0.00548 2.07881 A3 2.07681 -0.00062 0.00000 -0.00392 -0.00393 2.07287 A4 2.44365 0.00165 0.00000 0.00719 0.00721 2.45086 A5 1.69676 -0.00018 0.00000 -0.00417 -0.00414 1.69262 A6 1.98362 -0.00053 0.00000 0.00466 0.00456 1.98817 A7 2.08693 0.00227 0.00000 0.00765 0.00769 2.09463 A8 2.06848 -0.00060 0.00000 -0.00269 -0.00276 2.06572 A9 2.07426 -0.00188 0.00000 -0.00871 -0.00875 2.06551 A10 1.00055 -0.00142 0.00000 0.01257 0.01285 1.01340 A11 2.08730 0.00123 0.00000 -0.00055 -0.00056 2.08675 A12 2.07451 -0.00084 0.00000 -0.00027 -0.00023 2.07428 A13 2.46917 0.00017 0.00000 -0.01140 -0.01150 2.45767 A14 1.68084 -0.00056 0.00000 -0.00644 -0.00661 1.67423 A15 1.98270 0.00037 0.00000 0.00583 0.00574 1.98844 A16 1.00500 -0.00218 0.00000 0.00554 0.00573 1.01073 A17 1.71186 -0.00006 0.00000 -0.01087 -0.01117 1.70069 A18 2.45671 0.00072 0.00000 -0.00114 -0.00183 2.45488 A19 2.08082 -0.00015 0.00000 -0.01042 -0.01056 2.07026 A20 2.03674 0.00239 0.00000 0.03672 0.03681 2.07355 A21 1.99855 -0.00102 0.00000 -0.01252 -0.01287 1.98568 A22 2.11095 0.00250 0.00000 -0.01470 -0.01510 2.09585 A23 2.05983 -0.00070 0.00000 0.00631 0.00623 2.06606 A24 2.06589 -0.00209 0.00000 -0.00119 -0.00127 2.06462 A25 1.00104 -0.00171 0.00000 0.00676 0.00735 1.00840 A26 1.70297 -0.00061 0.00000 -0.02128 -0.02231 1.68065 A27 2.47333 0.00013 0.00000 -0.01793 -0.01956 2.45378 A28 2.07904 -0.00030 0.00000 -0.00468 -0.00526 2.07378 A29 2.03416 0.00248 0.00000 0.04867 0.04943 2.08358 A30 1.99862 -0.00043 0.00000 -0.00526 -0.00757 1.99105 D1 0.79211 -0.00216 0.00000 -0.02144 -0.02148 0.77063 D2 -2.00014 -0.00114 0.00000 -0.00787 -0.00786 -2.00799 D3 3.11697 -0.00106 0.00000 -0.01098 -0.01107 3.10590 D4 0.32473 -0.00004 0.00000 0.00259 0.00255 0.32727 D5 -0.59981 -0.00083 0.00000 -0.01870 -0.01866 -0.61847 D6 2.89113 0.00019 0.00000 -0.00513 -0.00504 2.88609 D7 3.14038 -0.00079 0.00000 0.01193 0.01202 -3.13079 D8 1.04846 -0.00120 0.00000 0.00493 0.00522 1.05368 D9 -1.52683 0.00127 0.00000 0.11431 0.11377 -1.41306 D10 1.41429 0.00028 0.00000 0.02417 0.02437 1.43865 D11 -0.67763 -0.00014 0.00000 0.01717 0.01757 -0.66006 D12 3.03026 0.00234 0.00000 0.12655 0.12612 -3.12681 D13 -1.05158 -0.00093 0.00000 0.00992 0.01003 -1.04155 D14 3.13969 -0.00135 0.00000 0.00292 0.00323 -3.14027 D15 0.56440 0.00113 0.00000 0.11230 0.11177 0.67617 D16 -0.77264 0.00116 0.00000 0.00779 0.00790 -0.76474 D17 -3.12525 0.00160 0.00000 0.01922 0.01922 -3.10603 D18 0.59221 0.00005 0.00000 0.00789 0.00794 0.60014 D19 2.01845 0.00039 0.00000 -0.00461 -0.00452 2.01392 D20 -0.33416 0.00084 0.00000 0.00682 0.00680 -0.32737 D21 -2.89989 -0.00072 0.00000 -0.00451 -0.00449 -2.90437 D22 -3.10853 -0.00053 0.00000 -0.02623 -0.02616 -3.13469 D23 -1.02111 -0.00024 0.00000 -0.03277 -0.03272 -1.05384 D24 1.54001 -0.00155 0.00000 -0.09499 -0.09491 1.44511 D25 -1.40090 -0.00022 0.00000 -0.00691 -0.00691 -1.40781 D26 0.68652 0.00006 0.00000 -0.01345 -0.01348 0.67304 D27 -3.03553 -0.00124 0.00000 -0.07567 -0.07566 -3.11120 D28 1.07326 -0.00024 0.00000 -0.02715 -0.02713 1.04612 D29 -3.12251 0.00005 0.00000 -0.03369 -0.03370 3.12698 D30 -0.56138 -0.00126 0.00000 -0.09591 -0.09588 -0.65726 D31 0.78410 -0.00200 0.00000 -0.00741 -0.00767 0.77642 D32 -2.02934 -0.00059 0.00000 0.02545 0.02525 -2.00409 D33 -0.62154 -0.00056 0.00000 -0.00401 -0.00406 -0.62561 D34 2.84821 0.00085 0.00000 0.02886 0.02885 2.87706 D35 3.14097 -0.00225 0.00000 -0.02286 -0.02270 3.11827 D36 0.32754 -0.00084 0.00000 0.01001 0.01021 0.33775 D37 -0.76973 0.00130 0.00000 0.00277 0.00286 -0.76687 D38 0.62241 -0.00049 0.00000 -0.01825 -0.01868 0.60373 D39 3.13605 0.00223 0.00000 0.04341 0.04349 -3.10364 D40 2.04259 0.00014 0.00000 -0.02885 -0.02866 2.01394 D41 -2.84845 -0.00165 0.00000 -0.04986 -0.05020 -2.89865 D42 -0.33481 0.00108 0.00000 0.01180 0.01198 -0.32283 Item Value Threshold Converged? Maximum Force 0.006359 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.103637 0.001800 NO RMS Displacement 0.022492 0.001200 NO Predicted change in Energy=-9.014107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.206253 2.373184 -0.589307 2 6 0 -4.833608 1.786655 0.613611 3 6 0 -3.884484 2.399166 1.419969 4 6 0 -3.519343 2.164039 -1.692003 5 6 0 -2.568132 2.768997 -0.881302 6 6 0 -2.191927 2.172449 0.313884 7 1 0 -5.918655 1.869358 -1.218655 8 1 0 -5.014807 0.734611 0.746893 9 1 0 -2.385833 3.822265 -1.005219 10 1 0 -2.156608 1.100490 0.368823 11 1 0 -1.480321 2.668073 0.949893 12 1 0 -5.253513 3.445099 -0.649267 13 1 0 -3.577176 1.922318 2.333892 14 1 0 -3.848904 3.471876 1.455042 15 1 0 -3.536060 1.091119 -1.753461 16 1 0 -3.811675 2.655304 -2.603609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389206 0.000000 3 C 2.405191 1.387884 0.000000 4 C 2.026165 2.680591 3.142130 0.000000 5 C 2.683582 2.886545 2.676828 1.388529 0.000000 6 C 3.153128 2.686476 2.034594 2.405346 1.387757 7 H 1.075842 2.131048 3.373557 2.463248 3.485564 8 H 2.122971 1.075822 2.121652 3.198107 3.574348 9 H 3.198060 3.571543 3.186330 2.122789 1.076086 10 H 3.440654 2.774360 2.403544 2.689830 2.125107 11 H 4.042112 3.483463 2.464403 3.375096 2.132321 12 H 1.074630 2.126410 2.692574 2.394945 2.778889 13 H 3.376724 2.134571 1.075675 4.033559 3.474551 14 H 2.688659 2.125469 1.073873 3.423878 2.755525 15 H 2.405929 2.787550 3.450080 1.074809 2.124340 16 H 2.466141 3.485600 4.032380 1.076023 2.127361 6 7 8 9 10 6 C 0.000000 7 H 4.040921 0.000000 8 H 3.197425 2.442943 0.000000 9 H 2.121208 4.042305 4.417579 0.000000 10 H 1.073947 4.155026 2.906219 3.057547 0.000000 11 H 1.075422 5.003933 4.033866 2.444294 1.803419 12 H 3.452623 1.802658 3.058265 2.914197 4.015535 13 H 2.462094 4.255105 2.448672 4.022282 2.560255 14 H 2.395062 3.741736 3.058337 2.883787 3.109214 15 H 2.692562 2.562895 2.926698 3.056477 2.531219 16 H 3.371721 2.641055 4.045053 2.439196 3.740594 11 12 13 14 15 11 H 0.000000 12 H 4.171098 0.000000 13 H 2.620763 3.745424 0.000000 14 H 2.551756 2.530170 1.802038 0.000000 15 H 3.744459 3.116105 4.171215 4.007539 0.000000 16 H 4.250029 2.553846 4.997116 4.140148 1.801497 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 -1.028906 1.166249 0.253069 2 6 0 -1.415919 -0.055520 -0.283023 3 6 0 -0.933496 -1.237030 0.262433 4 6 0 0.931469 1.238500 -0.253936 5 6 0 1.412312 0.052202 0.284115 6 6 0 1.030772 -1.164778 -0.262929 7 1 0 -1.385256 2.073758 -0.201770 8 1 0 -1.794274 -0.074865 -1.289932 9 1 0 1.786992 0.062959 1.292808 10 1 0 0.872763 -1.228950 -1.323249 11 1 0 1.381820 -2.077569 0.184408 12 1 0 -0.878444 1.240891 1.314493 13 1 0 -1.211713 -2.177745 -0.178846 14 1 0 -0.761383 -1.286560 1.321266 15 1 0 0.788780 1.300868 -1.317404 16 1 0 1.223327 2.169476 0.199856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6055112 4.0096236 2.4712396 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 231.6949565193 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998849 0.000596 -0.001107 -0.047944 Ang= 5.50 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=4724649. 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) = -231.619226418 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.001290516 -0.000042103 -0.002705995 2 6 0.002437422 0.000663049 0.000829195 3 6 -0.000038232 -0.000667967 0.000617144 4 6 -0.001718635 -0.000189931 -0.001804339 5 6 0.000530006 -0.000416661 0.002607702 6 6 -0.000140485 0.000923085 -0.000697114 7 1 0.000022082 0.000043696 -0.000147189 8 1 -0.000634932 0.000261022 0.000397918 9 1 0.000474733 -0.000370159 -0.000384596 10 1 0.000262970 -0.000031167 0.000200541 11 1 0.000161496 0.000168075 0.000101170 12 1 -0.000440868 -0.000342721 0.000105293 13 1 -0.000350001 -0.000355238 -0.000004665 14 1 -0.000484386 0.000086993 0.000552087 15 1 -0.000568978 0.000318356 0.000206490 16 1 -0.000802710 -0.000048329 0.000126358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705995 RMS 0.000857954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379222 RMS 0.000701819 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 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 --- -0.06922 0.00797 0.00919 0.01639 0.02196 Eigenvalues --- 0.02311 0.02416 0.02497 0.03245 0.03474 Eigenvalues --- 0.03663 0.04148 0.05324 0.05753 0.06415 Eigenvalues --- 0.07825 0.08278 0.08774 0.09331 0.11457 Eigenvalues --- 0.11928 0.12605 0.13233 0.14988 0.15074 Eigenvalues --- 0.15492 0.16666 0.29094 0.36030 0.36031 Eigenvalues --- 0.36046 0.36055 0.36061 0.36066 0.36073 Eigenvalues --- 0.36126 0.36367 0.36398 0.44488 0.45642 Eigenvalues --- 0.46420 0.480981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 D36 R7 D42 1 0.28452 0.25259 0.25020 -0.24163 0.20817 A1 D4 A10 A25 D37 1 0.19783 0.19034 -0.18795 -0.18553 0.18515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03201 0.09156 0.00260 -0.06922 2 R2 -0.65872 -0.02497 -0.00023 0.00797 3 R3 0.00172 0.00201 -0.00018 0.00919 4 R4 0.00142 0.00304 -0.00030 0.01639 5 R5 -0.03248 -0.12054 -0.00062 0.02196 6 R6 0.00000 -0.00099 -0.00022 0.02311 7 R7 0.65747 -0.24163 0.00063 0.02416 8 R8 -0.00173 0.00037 -0.00025 0.02497 9 R9 -0.00144 -0.00074 -0.00031 0.03245 10 R10 -0.03226 0.08757 0.00084 0.03474 11 R11 -0.00143 0.00557 -0.00019 0.03663 12 R12 -0.00173 0.00305 0.00060 0.04148 13 R13 0.03262 -0.12058 0.00163 0.05324 14 R14 0.00000 -0.00017 -0.00005 0.05753 15 R15 0.00142 -0.00355 0.00032 0.06415 16 R16 0.00172 -0.00387 0.00027 0.07825 17 A1 0.07335 0.19783 0.00043 0.08278 18 A2 -0.00205 -0.10041 -0.00050 0.08774 19 A3 -0.01452 -0.01702 -0.00057 0.09331 20 A4 -0.01784 -0.00876 0.00003 0.11457 21 A5 0.00948 0.02184 0.00011 0.11928 22 A6 -0.01582 -0.00734 0.00002 0.12605 23 A7 0.00027 -0.03585 0.00040 0.13233 24 A8 0.00832 -0.00092 -0.00028 0.14988 25 A9 -0.00871 0.02752 0.00105 0.15074 26 A10 -0.07353 -0.18795 0.00134 0.15492 27 A11 0.00225 0.11848 0.00301 0.16666 28 A12 0.01341 0.04712 0.00274 0.29094 29 A13 0.01848 0.03033 -0.00009 0.36030 30 A14 -0.00886 -0.06020 -0.00006 0.36031 31 A15 0.01572 -0.01547 0.00031 0.36046 32 A16 -0.07376 0.25259 -0.00005 0.36055 33 A17 -0.00998 0.03594 0.00006 0.36061 34 A18 0.01773 0.00906 0.00012 0.36066 35 A19 0.01493 -0.02503 -0.00038 0.36073 36 A20 0.00303 -0.12229 0.00017 0.36126 37 A21 0.01568 -0.03144 -0.00012 0.36367 38 A22 -0.00030 -0.04953 -0.00026 0.36398 39 A23 -0.00832 0.00563 0.00060 0.44488 40 A24 0.00857 0.01852 0.00148 0.45642 41 A25 0.07360 -0.18553 0.00219 0.46420 42 A26 0.00888 -0.04151 0.00183 0.48098 43 A27 -0.01804 -0.03631 0.000001000.00000 44 A28 -0.01375 0.05598 0.000001000.00000 45 A29 -0.00210 0.07065 0.000001000.00000 46 A30 -0.01564 0.03760 0.000001000.00000 47 D1 0.06201 0.11122 0.000001000.00000 48 D2 0.06417 0.13353 0.000001000.00000 49 D3 0.05388 0.16803 0.000001000.00000 50 D4 0.05604 0.19034 0.000001000.00000 51 D5 -0.01099 -0.06426 0.000001000.00000 52 D6 -0.00883 -0.04194 0.000001000.00000 53 D7 -0.00045 0.07271 0.000001000.00000 54 D8 0.03969 -0.06694 0.000001000.00000 55 D9 0.08803 -0.00578 0.000001000.00000 56 D10 -0.08833 0.00895 0.000001000.00000 57 D11 -0.04818 -0.13069 0.000001000.00000 58 D12 0.00015 -0.06954 0.000001000.00000 59 D13 -0.03997 -0.00486 0.000001000.00000 60 D14 0.00018 -0.14451 0.000001000.00000 61 D15 0.04851 -0.08335 0.000001000.00000 62 D16 0.06290 0.11799 0.000001000.00000 63 D17 0.05520 0.15436 0.000001000.00000 64 D18 -0.01024 -0.12997 0.000001000.00000 65 D19 0.06423 0.08985 0.000001000.00000 66 D20 0.05654 0.12622 0.000001000.00000 67 D21 -0.00891 -0.15811 0.000001000.00000 68 D22 0.00053 0.11737 0.000001000.00000 69 D23 0.03969 0.01340 0.000001000.00000 70 D24 0.08847 0.03319 0.000001000.00000 71 D25 -0.08797 0.08369 0.000001000.00000 72 D26 -0.04882 -0.02027 0.000001000.00000 73 D27 -0.00003 -0.00049 0.000001000.00000 74 D28 -0.03957 -0.02547 0.000001000.00000 75 D29 -0.00042 -0.12944 0.000001000.00000 76 D30 0.04836 -0.10965 0.000001000.00000 77 D31 -0.06290 0.08427 0.000001000.00000 78 D32 -0.06448 0.15807 0.000001000.00000 79 D33 0.01019 -0.14937 0.000001000.00000 80 D34 0.00861 -0.07557 0.000001000.00000 81 D35 -0.05443 0.17640 0.000001000.00000 82 D36 -0.05601 0.25020 0.000001000.00000 83 D37 -0.06227 0.18515 0.000001000.00000 84 D38 0.01099 -0.04180 0.000001000.00000 85 D39 -0.05428 0.28452 0.000001000.00000 86 D40 -0.06412 0.10880 0.000001000.00000 87 D41 0.00914 -0.11815 0.000001000.00000 88 D42 -0.05614 0.20817 0.000001000.00000 RFO step: Lambda0=9.715307911D-05 Lambda=-2.71186364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846147 RMS(Int)= 0.00007806 Iteration 2 RMS(Cart)= 0.00007190 RMS(Int)= 0.00004499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62522 0.00191 0.00000 0.00168 0.00168 2.62690 R2 5.95855 -0.00082 0.00000 -0.00121 -0.00120 5.95735 R3 2.03305 0.00005 0.00000 0.00014 0.00014 2.03319 R4 2.03076 -0.00033 0.00000 -0.00096 -0.00096 2.02980 R5 2.62272 -0.00089 0.00000 0.00275 0.00273 2.62545 R6 2.03301 -0.00010 0.00000 -0.00031 -0.00031 2.03270 R7 5.93777 0.00003 0.00000 0.01094 0.01094 5.94871 R8 2.03273 0.00005 0.00000 0.00035 0.00035 2.03308 R9 2.02933 0.00009 0.00000 0.00020 0.00020 2.02952 R10 2.62394 0.00238 0.00000 0.00248 0.00246 2.62640 R11 2.03109 -0.00032 0.00000 -0.00102 -0.00102 2.03007 R12 2.03339 0.00009 0.00000 0.00022 0.00022 2.03361 R13 2.62248 -0.00080 0.00000 0.00273 0.00273 2.62521 R14 2.03351 -0.00024 0.00000 -0.00076 -0.00076 2.03275 R15 2.02947 0.00005 0.00000 0.00014 0.00014 2.02960 R16 2.03225 0.00024 0.00000 0.00104 0.00104 2.03329 A1 1.01061 0.00014 0.00000 -0.00567 -0.00564 1.00497 A2 2.07881 -0.00018 0.00000 -0.00154 -0.00154 2.07727 A3 2.07287 0.00018 0.00000 0.00289 0.00288 2.07575 A4 2.45086 -0.00018 0.00000 0.00218 0.00217 2.45303 A5 1.69262 0.00030 0.00000 0.00092 0.00091 1.69354 A6 1.98817 -0.00011 0.00000 0.00003 0.00003 1.98820 A7 2.09463 0.00142 0.00000 0.00901 0.00898 2.10360 A8 2.06572 -0.00090 0.00000 -0.00248 -0.00249 2.06323 A9 2.06551 -0.00049 0.00000 -0.00292 -0.00294 2.06257 A10 1.01340 -0.00234 0.00000 -0.00590 -0.00584 1.00756 A11 2.08675 0.00126 0.00000 -0.00638 -0.00635 2.08040 A12 2.07428 -0.00018 0.00000 -0.00435 -0.00438 2.06991 A13 2.45767 0.00085 0.00000 0.00599 0.00587 2.46354 A14 1.67423 0.00048 0.00000 0.01025 0.01016 1.68438 A15 1.98844 -0.00064 0.00000 -0.00027 -0.00048 1.98796 A16 1.01073 0.00019 0.00000 -0.00504 -0.00503 1.00570 A17 1.70069 -0.00017 0.00000 -0.00544 -0.00542 1.69526 A18 2.45488 -0.00022 0.00000 -0.00583 -0.00584 2.44903 A19 2.07026 0.00020 0.00000 0.00723 0.00713 2.07739 A20 2.07355 -0.00006 0.00000 0.00565 0.00560 2.07916 A21 1.98568 0.00010 0.00000 0.00138 0.00120 1.98688 A22 2.09585 0.00125 0.00000 0.01004 0.01001 2.10586 A23 2.06606 -0.00086 0.00000 -0.00439 -0.00439 2.06167 A24 2.06462 -0.00041 0.00000 -0.00325 -0.00325 2.06138 A25 1.00840 -0.00202 0.00000 -0.00224 -0.00221 1.00619 A26 1.68065 0.00014 0.00000 0.00683 0.00678 1.68743 A27 2.45378 0.00090 0.00000 0.00472 0.00468 2.45846 A28 2.07378 -0.00016 0.00000 -0.00065 -0.00067 2.07311 A29 2.08358 0.00126 0.00000 -0.00574 -0.00573 2.07786 A30 1.99105 -0.00060 0.00000 -0.00144 -0.00154 1.98951 D1 0.77063 0.00017 0.00000 -0.00249 -0.00251 0.76812 D2 -2.00799 0.00019 0.00000 -0.01283 -0.01285 -2.02084 D3 3.10590 0.00004 0.00000 -0.00033 -0.00032 3.10558 D4 0.32727 0.00006 0.00000 -0.01067 -0.01066 0.31661 D5 -0.61847 -0.00019 0.00000 0.00221 0.00221 -0.61626 D6 2.88609 -0.00017 0.00000 -0.00812 -0.00813 2.87796 D7 -3.13079 0.00015 0.00000 -0.00804 -0.00803 -3.13882 D8 1.05368 -0.00005 0.00000 -0.00324 -0.00323 1.05045 D9 -1.41306 -0.00049 0.00000 -0.02216 -0.02218 -1.43525 D10 1.43865 0.00019 0.00000 0.00191 0.00192 1.44058 D11 -0.66006 -0.00001 0.00000 0.00671 0.00672 -0.65334 D12 -3.12681 -0.00045 0.00000 -0.01221 -0.01223 -3.13904 D13 -1.04155 0.00014 0.00000 -0.00394 -0.00393 -1.04548 D14 -3.14027 -0.00006 0.00000 0.00085 0.00087 -3.13940 D15 0.67617 -0.00049 0.00000 -0.01806 -0.01808 0.65809 D16 -0.76474 0.00102 0.00000 -0.00095 -0.00095 -0.76570 D17 -3.10603 0.00084 0.00000 -0.00903 -0.00901 -3.11505 D18 0.60014 0.00019 0.00000 0.01224 0.01220 0.61234 D19 2.01392 0.00091 0.00000 0.00947 0.00947 2.02340 D20 -0.32737 0.00074 0.00000 0.00139 0.00141 -0.32595 D21 -2.90437 0.00009 0.00000 0.02267 0.02262 -2.88175 D22 -3.13469 0.00028 0.00000 -0.00107 -0.00108 -3.13576 D23 -1.05384 0.00059 0.00000 0.01211 0.01209 -1.04175 D24 1.44511 0.00006 0.00000 -0.00732 -0.00730 1.43781 D25 -1.40781 -0.00069 0.00000 -0.02093 -0.02097 -1.42878 D26 0.67304 -0.00038 0.00000 -0.00774 -0.00780 0.66524 D27 -3.11120 -0.00091 0.00000 -0.02718 -0.02720 -3.13839 D28 1.04612 0.00024 0.00000 0.00950 0.00953 1.05566 D29 3.12698 0.00055 0.00000 0.02268 0.02270 -3.13351 D30 -0.65726 0.00002 0.00000 0.00324 0.00330 -0.65396 D31 0.77642 -0.00014 0.00000 -0.00795 -0.00796 0.76847 D32 -2.00409 0.00002 0.00000 -0.01458 -0.01458 -2.01867 D33 -0.62561 0.00011 0.00000 0.00801 0.00806 -0.61754 D34 2.87706 0.00027 0.00000 0.00137 0.00144 2.87850 D35 3.11827 -0.00035 0.00000 -0.01761 -0.01766 3.10061 D36 0.33775 -0.00019 0.00000 -0.02424 -0.02429 0.31347 D37 -0.76687 0.00122 0.00000 0.00232 0.00235 -0.76452 D38 0.60373 0.00014 0.00000 0.01062 0.01061 0.61434 D39 -3.10364 0.00092 0.00000 -0.00484 -0.00481 -3.10846 D40 2.01394 0.00096 0.00000 0.00872 0.00874 2.02268 D41 -2.89865 -0.00011 0.00000 0.01701 0.01700 -2.88165 D42 -0.32283 0.00066 0.00000 0.00156 0.00158 -0.32126 Item Value Threshold Converged? Maximum Force 0.002379 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.034137 0.001800 NO RMS Displacement 0.008445 0.001200 NO Predicted change in Energy=-8.825249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.203746 2.373377 -0.594003 2 6 0 -4.827143 1.788657 0.609592 3 6 0 -3.877489 2.395300 1.422223 4 6 0 -3.519924 2.164410 -1.696792 5 6 0 -2.568258 2.764756 -0.880982 6 6 0 -2.193254 2.177201 0.320696 7 1 0 -5.916496 1.866032 -1.220252 8 1 0 -5.015952 0.738501 0.745833 9 1 0 -2.377173 3.815077 -1.012946 10 1 0 -2.150602 1.105740 0.381281 11 1 0 -1.476871 2.679645 0.946841 12 1 0 -5.252003 3.444462 -0.658702 13 1 0 -3.583828 1.911739 2.337324 14 1 0 -3.850473 3.467926 1.468774 15 1 0 -3.554125 1.092316 -1.755948 16 1 0 -3.819963 2.659864 -2.603754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390096 0.000000 3 C 2.413421 1.389326 0.000000 4 C 2.023628 2.677576 3.147922 0.000000 5 C 2.679801 2.877002 2.674947 1.389830 0.000000 6 C 3.152494 2.678021 2.024247 2.414637 1.389201 7 H 1.075918 2.130963 3.379400 2.461642 3.483319 8 H 2.122085 1.075657 2.120986 3.199645 3.569796 9 H 3.200551 3.569503 3.193237 2.120902 1.075686 10 H 3.446704 2.771710 2.393463 2.704480 2.126048 11 H 4.044452 3.483090 2.463698 3.380580 2.130565 12 H 1.074122 2.128560 2.705601 2.390871 2.777390 13 H 3.380816 2.132144 1.075861 4.042526 3.480879 14 H 2.698969 2.124152 1.073976 3.439363 2.767648 15 H 2.390080 2.775112 3.450087 1.074269 2.129449 16 H 2.456834 3.478362 4.035070 1.076141 2.132067 6 7 8 9 10 6 C 0.000000 7 H 4.041519 0.000000 8 H 3.196595 2.438810 0.000000 9 H 2.120156 4.045807 4.418345 0.000000 10 H 1.074019 4.162321 2.911700 3.055439 0.000000 11 H 1.075971 5.006848 4.041477 2.437317 1.803038 12 H 3.452697 1.802313 3.057885 2.920186 4.021178 13 H 2.463931 4.254383 2.441374 4.037700 2.555362 14 H 2.393831 3.750383 3.054627 2.906898 3.106787 15 H 2.709501 2.542913 2.919081 3.057890 2.556914 16 H 3.381057 2.634331 4.042494 2.438612 3.756661 11 12 13 14 15 11 H 0.000000 12 H 4.173049 0.000000 13 H 2.638634 3.756091 0.000000 14 H 2.554953 2.547742 1.801998 0.000000 15 H 3.760275 3.101505 4.174591 4.016239 0.000000 16 H 4.254080 2.539599 5.002969 4.152033 1.801846 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 -1.007573 1.184761 0.254749 2 6 0 -1.410694 -0.033518 -0.279718 3 6 0 -0.949179 -1.227950 0.259322 4 6 0 0.950384 1.229058 -0.254672 5 6 0 1.410972 0.030888 0.278127 6 6 0 1.007088 -1.184909 -0.259084 7 1 0 -1.353230 2.095271 -0.202518 8 1 0 -1.798483 -0.045328 -1.282972 9 1 0 1.798452 0.037863 1.281577 10 1 0 0.849765 -1.255065 -1.319199 11 1 0 1.355106 -2.097237 0.192860 12 1 0 -0.852849 1.261376 1.314905 13 1 0 -1.255404 -2.157957 -0.186537 14 1 0 -0.789427 -1.285572 1.319786 15 1 0 0.791296 1.301176 -1.314645 16 1 0 1.248788 2.155498 0.204395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853038 4.0309824 2.4697739 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 231.6833662408 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000100 -0.000666 0.007721 Ang= -0.89 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=4724635. 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) = -231.619295774 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.001052289 -0.000441367 0.000927549 2 6 -0.000351709 0.000477985 -0.000204761 3 6 -0.000411908 0.000342342 -0.000711379 4 6 -0.000324437 0.000049887 0.000781128 5 6 -0.000150574 -0.000198175 -0.000742422 6 6 -0.000924710 -0.000133854 -0.000518674 7 1 0.000125675 0.000007992 -0.000113940 8 1 -0.000322662 -0.000086717 0.000062892 9 1 0.000223148 0.000102500 -0.000220949 10 1 0.000426360 -0.000094424 0.000143549 11 1 -0.000258908 -0.000039500 0.000145068 12 1 -0.000368758 0.000004548 0.000265385 13 1 0.000244186 -0.000259228 -0.000246507 14 1 0.000131016 0.000196066 0.000482025 15 1 0.000546753 0.000084514 -0.000150933 16 1 0.000364240 -0.000012570 0.000101970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052289 RMS 0.000396104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946249 RMS 0.000235175 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 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 --- -0.07326 0.00524 0.00801 0.01530 0.02128 Eigenvalues --- 0.02282 0.02325 0.02538 0.03192 0.03363 Eigenvalues --- 0.03660 0.04432 0.05751 0.05782 0.06426 Eigenvalues --- 0.07778 0.08405 0.08838 0.09444 0.11541 Eigenvalues --- 0.11958 0.12627 0.13110 0.15050 0.15227 Eigenvalues --- 0.15474 0.17117 0.29654 0.36030 0.36031 Eigenvalues --- 0.36044 0.36055 0.36061 0.36072 0.36072 Eigenvalues --- 0.36130 0.36368 0.36408 0.44540 0.45789 Eigenvalues --- 0.46709 0.484431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D36 R7 A16 D4 1 0.27511 0.26955 -0.26230 0.24975 0.20258 A1 A25 D37 D42 D35 1 0.19218 -0.19079 0.18890 0.18788 0.18385 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 0.10614 -0.00030 -0.07326 2 R2 -0.65897 0.01069 -0.00034 0.00524 3 R3 0.00172 0.00268 0.00013 0.00801 4 R4 0.00143 0.00376 -0.00025 0.01530 5 R5 -0.03272 -0.11480 -0.00012 0.02128 6 R6 0.00000 -0.00344 0.00006 0.02282 7 R7 0.65837 -0.26230 0.00013 0.02325 8 R8 -0.00173 0.00115 0.00014 0.02538 9 R9 -0.00143 -0.00380 0.00018 0.03192 10 R10 -0.03251 0.09992 0.00021 0.03363 11 R11 -0.00143 0.00778 -0.00026 0.03660 12 R12 -0.00173 0.00668 -0.00069 0.04432 13 R13 0.03265 -0.11825 -0.00005 0.05751 14 R14 0.00000 -0.00262 -0.00041 0.05782 15 R15 0.00143 -0.00531 0.00019 0.06426 16 R16 0.00172 -0.00196 0.00015 0.07778 17 A1 0.07316 0.19218 -0.00021 0.08405 18 A2 -0.00234 -0.10216 0.00024 0.08838 19 A3 -0.01419 -0.01839 -0.00020 0.09444 20 A4 -0.01711 0.00200 0.00032 0.11541 21 A5 0.00895 0.02392 -0.00003 0.11958 22 A6 -0.01565 -0.01029 0.00012 0.12627 23 A7 0.00000 -0.03267 0.00028 0.13110 24 A8 0.00825 -0.00024 -0.00003 0.15050 25 A9 -0.00833 0.01939 0.00044 0.15227 26 A10 -0.07325 -0.18280 0.00004 0.15474 27 A11 0.00309 0.13306 -0.00064 0.17117 28 A12 0.01391 0.03031 -0.00053 0.29654 29 A13 0.01722 0.04959 -0.00004 0.36030 30 A14 -0.00906 -0.06857 -0.00010 0.36031 31 A15 0.01562 -0.02013 0.00012 0.36044 32 A16 -0.07343 0.24975 0.00001 0.36055 33 A17 -0.00875 0.04400 -0.00003 0.36061 34 A18 0.01731 0.01799 -0.00018 0.36072 35 A19 0.01424 -0.02699 -0.00003 0.36072 36 A20 0.00206 -0.12448 -0.00016 0.36130 37 A21 0.01564 -0.03310 0.00002 0.36368 38 A22 0.00001 -0.04425 0.00024 0.36408 39 A23 -0.00839 0.00417 -0.00023 0.44540 40 A24 0.00837 0.01199 -0.00067 0.45789 41 A25 0.07323 -0.19079 -0.00099 0.46709 42 A26 0.00882 -0.04297 -0.00091 0.48443 43 A27 -0.01698 -0.02477 0.000001000.00000 44 A28 -0.01406 0.04504 0.000001000.00000 45 A29 -0.00267 0.07719 0.000001000.00000 46 A30 -0.01561 0.03836 0.000001000.00000 47 D1 0.06180 0.09557 0.000001000.00000 48 D2 0.06366 0.13423 0.000001000.00000 49 D3 0.05375 0.16392 0.000001000.00000 50 D4 0.05562 0.20258 0.000001000.00000 51 D5 -0.01100 -0.08205 0.000001000.00000 52 D6 -0.00914 -0.04339 0.000001000.00000 53 D7 -0.00025 0.07245 0.000001000.00000 54 D8 0.03941 -0.05426 0.000001000.00000 55 D9 0.08798 -0.00849 0.000001000.00000 56 D10 -0.08806 0.02215 0.000001000.00000 57 D11 -0.04840 -0.10457 0.000001000.00000 58 D12 0.00016 -0.05879 0.000001000.00000 59 D13 -0.03962 -0.00848 0.000001000.00000 60 D14 0.00004 -0.13520 0.000001000.00000 61 D15 0.04860 -0.08943 0.000001000.00000 62 D16 0.06206 0.12390 0.000001000.00000 63 D17 0.05441 0.13900 0.000001000.00000 64 D18 -0.01045 -0.11639 0.000001000.00000 65 D19 0.06347 0.08139 0.000001000.00000 66 D20 0.05582 0.09649 0.000001000.00000 67 D21 -0.00904 -0.15890 0.000001000.00000 68 D22 0.00035 0.11302 0.000001000.00000 69 D23 0.03953 -0.00381 0.000001000.00000 70 D24 0.08801 0.04328 0.000001000.00000 71 D25 -0.08801 0.09764 0.000001000.00000 72 D26 -0.04883 -0.01918 0.000001000.00000 73 D27 -0.00035 0.02790 0.000001000.00000 74 D28 -0.03933 -0.01114 0.000001000.00000 75 D29 -0.00015 -0.12796 0.000001000.00000 76 D30 0.04833 -0.08087 0.000001000.00000 77 D31 -0.06195 0.07810 0.000001000.00000 78 D32 -0.06359 0.16380 0.000001000.00000 79 D33 0.01083 -0.17285 0.000001000.00000 80 D34 0.00919 -0.08715 0.000001000.00000 81 D35 -0.05411 0.18385 0.000001000.00000 82 D36 -0.05575 0.26955 0.000001000.00000 83 D37 -0.06169 0.18890 0.000001000.00000 84 D38 0.01094 -0.03394 0.000001000.00000 85 D39 -0.05390 0.27511 0.000001000.00000 86 D40 -0.06336 0.10167 0.000001000.00000 87 D41 0.00926 -0.12117 0.000001000.00000 88 D42 -0.05558 0.18788 0.000001000.00000 RFO step: Lambda0=1.268645865D-06 Lambda=-6.18703565D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650325 RMS(Int)= 0.00003407 Iteration 2 RMS(Cart)= 0.00003588 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62690 -0.00095 0.00000 -0.00256 -0.00256 2.62434 R2 5.95735 -0.00037 0.00000 -0.02245 -0.02245 5.93490 R3 2.03319 -0.00002 0.00000 0.00016 0.00016 2.03335 R4 2.02980 0.00001 0.00000 0.00013 0.00013 2.02993 R5 2.62545 -0.00015 0.00000 0.00085 0.00085 2.62629 R6 2.03270 0.00015 0.00000 0.00063 0.00063 2.03333 R7 5.94871 0.00007 0.00000 -0.00771 -0.00771 5.94100 R8 2.03308 -0.00003 0.00000 0.00018 0.00018 2.03326 R9 2.02952 0.00022 0.00000 0.00108 0.00108 2.03060 R10 2.62640 -0.00085 0.00000 -0.00265 -0.00265 2.62375 R11 2.03007 -0.00009 0.00000 -0.00003 -0.00003 2.03004 R12 2.03361 -0.00019 0.00000 -0.00061 -0.00061 2.03300 R13 2.62521 0.00010 0.00000 0.00088 0.00089 2.62609 R14 2.03275 0.00017 0.00000 0.00049 0.00049 2.03324 R15 2.02960 0.00012 0.00000 0.00078 0.00078 2.03039 R16 2.03329 -0.00011 0.00000 -0.00029 -0.00029 2.03300 A1 1.00497 0.00016 0.00000 0.00513 0.00514 1.01010 A2 2.07727 -0.00005 0.00000 -0.00333 -0.00335 2.07392 A3 2.07575 -0.00008 0.00000 -0.00192 -0.00195 2.07381 A4 2.45303 -0.00013 0.00000 0.00296 0.00297 2.45600 A5 1.69354 0.00012 0.00000 0.00138 0.00138 1.69492 A6 1.98820 0.00001 0.00000 -0.00119 -0.00122 1.98698 A7 2.10360 -0.00024 0.00000 -0.00150 -0.00151 2.10209 A8 2.06323 0.00000 0.00000 -0.00065 -0.00064 2.06259 A9 2.06257 0.00024 0.00000 0.00223 0.00223 2.06480 A10 1.00756 0.00046 0.00000 -0.00071 -0.00071 1.00685 A11 2.08040 -0.00037 0.00000 -0.00562 -0.00562 2.07478 A12 2.06991 0.00030 0.00000 0.00534 0.00533 2.07524 A13 2.46354 -0.00045 0.00000 -0.00074 -0.00076 2.46278 A14 1.68438 0.00027 0.00000 0.00744 0.00744 1.69182 A15 1.98796 0.00000 0.00000 -0.00281 -0.00282 1.98514 A16 1.00570 0.00016 0.00000 0.00216 0.00218 1.00788 A17 1.69526 0.00003 0.00000 0.00226 0.00227 1.69753 A18 2.44903 0.00007 0.00000 0.00347 0.00346 2.45249 A19 2.07739 -0.00011 0.00000 -0.00584 -0.00586 2.07153 A20 2.07916 -0.00014 0.00000 -0.00031 -0.00034 2.07882 A21 1.98688 0.00004 0.00000 -0.00092 -0.00096 1.98591 A22 2.10586 -0.00031 0.00000 -0.00669 -0.00668 2.09917 A23 2.06167 0.00010 0.00000 0.00217 0.00216 2.06383 A24 2.06138 0.00022 0.00000 0.00390 0.00390 2.06527 A25 1.00619 0.00053 0.00000 -0.00016 -0.00017 1.00602 A26 1.68743 0.00018 0.00000 0.00867 0.00867 1.69610 A27 2.45846 -0.00031 0.00000 -0.00387 -0.00387 2.45459 A28 2.07311 0.00017 0.00000 0.00095 0.00094 2.07405 A29 2.07786 -0.00030 0.00000 -0.00084 -0.00085 2.07701 A30 1.98951 -0.00003 0.00000 -0.00315 -0.00316 1.98636 D1 0.76812 0.00009 0.00000 -0.00616 -0.00616 0.76196 D2 -2.02084 0.00005 0.00000 -0.00685 -0.00686 -2.02770 D3 3.10558 -0.00002 0.00000 -0.00065 -0.00066 3.10492 D4 0.31661 -0.00005 0.00000 -0.00134 -0.00136 0.31526 D5 -0.61626 -0.00025 0.00000 -0.01298 -0.01297 -0.62924 D6 2.87796 -0.00028 0.00000 -0.01368 -0.01367 2.86429 D7 -3.13882 0.00000 0.00000 0.00262 0.00263 -3.13619 D8 1.05045 0.00004 0.00000 0.00719 0.00719 1.05764 D9 -1.43525 0.00027 0.00000 0.00287 0.00288 -1.43237 D10 1.44058 -0.00016 0.00000 0.00366 0.00367 1.44425 D11 -0.65334 -0.00012 0.00000 0.00823 0.00823 -0.64511 D12 -3.13904 0.00010 0.00000 0.00392 0.00392 -3.13512 D13 -1.04548 -0.00021 0.00000 -0.00175 -0.00174 -1.04722 D14 -3.13940 -0.00017 0.00000 0.00282 0.00282 -3.13658 D15 0.65809 0.00006 0.00000 -0.00150 -0.00150 0.65660 D16 -0.76570 -0.00018 0.00000 0.00621 0.00620 -0.75949 D17 -3.11505 0.00015 0.00000 0.00532 0.00531 -3.10974 D18 0.61234 0.00027 0.00000 0.01187 0.01187 0.62421 D19 2.02340 -0.00020 0.00000 0.00634 0.00633 2.02973 D20 -0.32595 0.00014 0.00000 0.00544 0.00543 -0.32052 D21 -2.88175 0.00025 0.00000 0.01200 0.01200 -2.86975 D22 -3.13576 -0.00002 0.00000 -0.00920 -0.00920 3.13822 D23 -1.04175 -0.00022 0.00000 -0.01821 -0.01821 -1.05996 D24 1.43781 0.00006 0.00000 -0.00950 -0.00949 1.42831 D25 -1.42878 0.00011 0.00000 -0.01902 -0.01902 -1.44779 D26 0.66524 -0.00009 0.00000 -0.02802 -0.02803 0.63721 D27 -3.13839 0.00019 0.00000 -0.01931 -0.01931 3.12548 D28 1.05566 -0.00011 0.00000 -0.01087 -0.01087 1.04478 D29 -3.13351 -0.00030 0.00000 -0.01988 -0.01988 3.12979 D30 -0.65396 -0.00002 0.00000 -0.01117 -0.01117 -0.66513 D31 0.76847 0.00000 0.00000 -0.00288 -0.00288 0.76559 D32 -2.01867 -0.00006 0.00000 -0.00175 -0.00175 -2.02043 D33 -0.61754 -0.00024 0.00000 -0.01182 -0.01181 -0.62935 D34 2.87850 -0.00030 0.00000 -0.01069 -0.01068 2.86783 D35 3.10061 0.00016 0.00000 0.00174 0.00173 3.10234 D36 0.31347 0.00010 0.00000 0.00287 0.00286 0.31633 D37 -0.76452 -0.00019 0.00000 0.00028 0.00029 -0.76423 D38 0.61434 0.00029 0.00000 0.01130 0.01130 0.62564 D39 -3.10846 -0.00001 0.00000 0.00464 0.00465 -3.10381 D40 2.02268 -0.00015 0.00000 -0.00119 -0.00118 2.02149 D41 -2.88165 0.00033 0.00000 0.00983 0.00983 -2.87182 D42 -0.32126 0.00003 0.00000 0.00317 0.00317 -0.31809 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.022671 0.001800 NO RMS Displacement 0.006501 0.001200 NO Predicted change in Energy=-3.043610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.195975 2.375047 -0.595797 2 6 0 -4.828193 1.790982 0.609276 3 6 0 -3.875252 2.393481 1.421907 4 6 0 -3.522854 2.161795 -1.693519 5 6 0 -2.571842 2.767465 -0.883287 6 6 0 -2.197845 2.178474 0.318544 7 1 0 -5.911032 1.869078 -1.220673 8 1 0 -5.027250 0.742631 0.747447 9 1 0 -2.383293 3.818233 -1.017421 10 1 0 -2.144994 1.106885 0.376094 11 1 0 -1.485169 2.682843 0.947101 12 1 0 -5.246056 3.446261 -0.658076 13 1 0 -3.587513 1.904128 2.335921 14 1 0 -3.842763 3.466136 1.476724 15 1 0 -3.542128 1.089363 -1.752965 16 1 0 -3.825142 2.652201 -2.602093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388740 0.000000 3 C 2.411593 1.389774 0.000000 4 C 2.012413 2.672879 3.143843 0.000000 5 C 2.668842 2.876175 2.674446 1.388429 0.000000 6 C 3.140612 2.674585 2.019241 2.409217 1.389670 7 H 1.076002 2.127758 3.376778 2.452073 3.474351 8 H 2.120744 1.075990 2.123041 3.199304 3.576069 9 H 3.189316 3.568393 3.194712 2.121202 1.075944 10 H 3.444023 2.778834 2.396424 2.700857 2.127385 11 H 4.030553 3.476399 2.453909 3.375875 2.130338 12 H 1.074191 2.126204 2.704400 2.385670 2.768194 13 H 3.376964 2.129176 1.075956 4.038188 3.484284 14 H 2.704996 2.128305 1.074546 3.442978 2.770024 15 H 2.393164 2.779643 3.448407 1.074251 2.124575 16 H 2.445653 3.472852 4.032620 1.075817 2.130338 6 7 8 9 10 6 C 0.000000 7 H 4.031460 0.000000 8 H 3.201740 2.433813 0.000000 9 H 2.123205 4.035525 4.423188 0.000000 10 H 1.074434 4.160966 2.928819 3.057790 0.000000 11 H 1.075816 4.994970 4.043591 2.440304 1.801406 12 H 3.442769 1.801726 3.054994 2.909107 4.019797 13 H 2.465006 4.248450 2.438271 4.044607 2.560738 14 H 2.388558 3.755567 3.058159 2.911149 3.108034 15 H 2.698964 2.550097 2.928800 3.054612 2.546601 16 H 3.376778 2.621553 4.038680 2.439210 3.752398 11 12 13 14 15 11 H 0.000000 12 H 4.159768 0.000000 13 H 2.637247 3.754059 0.000000 14 H 2.540138 2.554799 1.800900 0.000000 15 H 3.749749 3.107591 4.169519 4.021234 0.000000 16 H 4.251258 2.535493 5.000006 4.159273 1.800994 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 -0.950768 1.221376 0.256012 2 6 0 -1.411458 0.024560 -0.276899 3 6 0 -0.996686 -1.189780 0.256782 4 6 0 0.994880 1.187925 -0.256960 5 6 0 1.409895 -0.023378 0.279923 6 6 0 0.955343 -1.220966 -0.258915 7 1 0 -1.261696 2.145605 -0.198857 8 1 0 -1.809125 0.033239 -1.276669 9 1 0 1.797100 -0.029498 1.283761 10 1 0 0.804701 -1.287352 -1.320663 11 1 0 1.262032 -2.146880 0.194964 12 1 0 -0.795283 1.290112 1.316665 13 1 0 -1.345930 -2.102007 -0.194384 14 1 0 -0.838978 -1.264314 1.317075 15 1 0 0.850571 1.258836 -1.319109 16 1 0 1.329375 2.103843 0.197560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959157 4.0443616 2.4778930 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 231.9269940334 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.000234 -0.000341 0.020262 Ang= -2.32 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=4724635. 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) = -231.619297138 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.000588677 -0.000038534 -0.000769536 2 6 0.000466743 0.000083272 0.001346170 3 6 -0.001252000 -0.000276547 -0.000053179 4 6 -0.000872837 -0.000338585 -0.000881632 5 6 0.001290962 0.000001010 0.001037156 6 6 0.000645631 0.000583390 -0.000513820 7 1 -0.000068499 0.000180748 -0.000221959 8 1 0.000233631 0.000131892 0.000129832 9 1 0.000039689 -0.000105666 0.000206638 10 1 -0.000258131 0.000141455 0.000150693 11 1 0.000150094 0.000035239 0.000078918 12 1 -0.000138313 0.000037878 -0.000084652 13 1 0.000675464 -0.000162030 -0.000177443 14 1 -0.000184108 -0.000243550 -0.000044739 15 1 -0.000447635 -0.000097589 0.000054789 16 1 0.000307985 0.000067617 -0.000257237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346170 RMS 0.000487914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365039 RMS 0.000283266 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06987 0.00696 0.00791 0.01478 0.02096 Eigenvalues --- 0.02280 0.02311 0.02595 0.03131 0.03327 Eigenvalues --- 0.03704 0.04689 0.05795 0.05837 0.06516 Eigenvalues --- 0.07738 0.08543 0.08875 0.09502 0.11528 Eigenvalues --- 0.11932 0.12615 0.13080 0.15037 0.15232 Eigenvalues --- 0.15532 0.17075 0.29789 0.36030 0.36032 Eigenvalues --- 0.36047 0.36056 0.36061 0.36072 0.36075 Eigenvalues --- 0.36142 0.36368 0.36421 0.44528 0.45822 Eigenvalues --- 0.46801 0.485141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D36 R7 A16 D4 1 0.27214 0.26803 -0.26659 0.24718 0.19947 A1 A25 D42 D35 A10 1 0.19564 -0.19203 0.18980 0.18849 -0.18422 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.7313 Tangent TS vect // Eig F Eigenval 1 R1 0.03226 -0.03497 -0.00023 0.04689 2 R2 -0.65856 -0.39389 0.00017 0.00696 3 R3 0.00173 -0.00114 -0.00007 0.00791 4 R4 0.00143 -0.00226 0.00004 0.01478 5 R5 -0.03245 0.03396 -0.00019 0.02096 6 R6 0.00000 -0.00048 0.00009 0.02280 7 R7 0.65888 0.50656 -0.00005 0.02311 8 R8 -0.00172 -0.00081 0.00024 0.02595 9 R9 -0.00143 -0.00527 -0.00028 0.03131 10 R10 -0.03257 -0.02832 -0.00005 0.03327 11 R11 -0.00143 -0.00297 0.00014 0.03704 12 R12 -0.00172 -0.00062 0.00034 -0.06987 13 R13 0.03270 0.01066 0.00003 0.05795 14 R14 0.00000 -0.00081 0.00061 0.05837 15 R15 0.00143 -0.00029 0.00068 0.06516 16 R16 0.00172 0.00362 0.00000 0.07738 17 A1 0.07308 0.07666 0.00059 0.08543 18 A2 -0.00249 0.07073 0.00045 0.08875 19 A3 -0.01469 -0.08595 -0.00018 0.09502 20 A4 -0.01692 -0.04134 -0.00025 0.11528 21 A5 0.00914 0.05022 0.00009 0.11932 22 A6 -0.01576 -0.04432 0.00025 0.12615 23 A7 -0.00006 0.02892 -0.00003 0.13080 24 A8 0.00842 -0.01643 -0.00003 0.15037 25 A9 -0.00837 -0.03240 -0.00042 0.15232 26 A10 -0.07284 -0.00908 0.00014 0.15532 27 A11 0.00291 -0.08284 -0.00013 0.17075 28 A12 0.01442 0.16673 0.00014 0.29789 29 A13 0.01671 -0.01477 0.00001 0.36030 30 A14 -0.00896 -0.06698 0.00004 0.36032 31 A15 0.01560 0.02861 -0.00005 0.36047 32 A16 -0.07348 -0.07909 0.00004 0.36056 33 A17 -0.00932 0.01295 0.00004 0.36061 34 A18 0.01736 0.00856 -0.00004 0.36072 35 A19 0.01465 0.01053 0.00015 0.36075 36 A20 0.00243 -0.11048 -0.00027 0.36142 37 A21 0.01574 0.08841 0.00001 0.36368 38 A22 0.00000 0.01771 -0.00026 0.36421 39 A23 -0.00842 0.01020 0.00017 0.44528 40 A24 0.00847 -0.01309 -0.00095 0.45822 41 A25 0.07346 0.05442 0.00170 0.46801 42 A26 0.00919 0.03496 0.00094 0.48514 43 A27 -0.01728 -0.05060 0.000001000.00000 44 A28 -0.01437 0.05005 0.000001000.00000 45 A29 -0.00273 -0.03720 0.000001000.00000 46 A30 -0.01560 -0.01471 0.000001000.00000 47 D1 0.06171 -0.00832 0.000001000.00000 48 D2 0.06338 0.06133 0.000001000.00000 49 D3 0.05386 -0.06963 0.000001000.00000 50 D4 0.05553 0.00002 0.000001000.00000 51 D5 -0.01074 -0.19163 0.000001000.00000 52 D6 -0.00907 -0.12198 0.000001000.00000 53 D7 0.00006 0.11526 0.000001000.00000 54 D8 0.03930 0.08980 0.000001000.00000 55 D9 0.08792 0.14041 0.000001000.00000 56 D10 -0.08784 -0.10894 0.000001000.00000 57 D11 -0.04860 -0.13440 0.000001000.00000 58 D12 0.00002 -0.08378 0.000001000.00000 59 D13 -0.03919 -0.03704 0.000001000.00000 60 D14 0.00005 -0.06250 0.000001000.00000 61 D15 0.04867 -0.01189 0.000001000.00000 62 D16 0.06178 0.12054 0.000001000.00000 63 D17 0.05380 0.11100 0.000001000.00000 64 D18 -0.01090 -0.10187 0.000001000.00000 65 D19 0.06342 0.05397 0.000001000.00000 66 D20 0.05544 0.04443 0.000001000.00000 67 D21 -0.00926 -0.16843 0.000001000.00000 68 D22 0.00045 -0.01780 0.000001000.00000 69 D23 0.03956 0.00300 0.000001000.00000 70 D24 0.08814 0.25741 0.000001000.00000 71 D25 -0.08790 -0.15913 0.000001000.00000 72 D26 -0.04878 -0.13832 0.000001000.00000 73 D27 -0.00020 0.11609 0.000001000.00000 74 D28 -0.03915 -0.26482 0.000001000.00000 75 D29 -0.00003 -0.24401 0.000001000.00000 76 D30 0.04855 0.01040 0.000001000.00000 77 D31 -0.06171 0.00434 0.000001000.00000 78 D32 -0.06355 -0.03922 0.000001000.00000 79 D33 0.01084 0.04736 0.000001000.00000 80 D34 0.00900 0.00380 0.000001000.00000 81 D35 -0.05398 0.03903 0.000001000.00000 82 D36 -0.05581 -0.00453 0.000001000.00000 83 D37 -0.06224 -0.04982 0.000001000.00000 84 D38 0.01062 -0.00268 0.000001000.00000 85 D39 -0.05417 -0.01084 0.000001000.00000 86 D40 -0.06378 -0.00156 0.000001000.00000 87 D41 0.00908 0.04558 0.000001000.00000 88 D42 -0.05571 0.03742 0.000001000.00000 RFO step: Lambda0=4.688639706D-02 Lambda=-4.39002461D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.04895355 RMS(Int)= 0.00191359 Iteration 2 RMS(Cart)= 0.00241078 RMS(Int)= 0.00063537 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00063536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62434 0.00086 0.00000 -0.01434 -0.01403 2.61031 R2 5.93490 0.00081 0.00000 -0.16328 -0.16345 5.77144 R3 2.03335 0.00009 0.00000 -0.00047 -0.00047 2.03288 R4 2.02993 0.00005 0.00000 -0.00093 -0.00093 2.02900 R5 2.62629 -0.00110 0.00000 0.01391 0.01380 2.64009 R6 2.03333 -0.00016 0.00000 -0.00020 -0.00020 2.03312 R7 5.94100 0.00038 0.00000 0.20959 0.20957 6.15057 R8 2.03326 0.00010 0.00000 -0.00033 -0.00033 2.03293 R9 2.03060 -0.00025 0.00000 -0.00219 -0.00219 2.02841 R10 2.62375 0.00137 0.00000 -0.01160 -0.01171 2.61204 R11 2.03004 0.00010 0.00000 -0.00122 -0.00122 2.02882 R12 2.03300 0.00016 0.00000 -0.00025 -0.00025 2.03275 R13 2.62609 -0.00079 0.00000 0.00424 0.00458 2.63068 R14 2.03324 -0.00012 0.00000 -0.00034 -0.00034 2.03290 R15 2.03039 -0.00015 0.00000 -0.00013 -0.00013 2.03026 R16 2.03300 0.00016 0.00000 0.00149 0.00149 2.03449 A1 1.01010 -0.00005 0.00000 0.03207 0.03293 1.04303 A2 2.07392 0.00003 0.00000 0.02916 0.03006 2.10398 A3 2.07381 0.00012 0.00000 -0.03566 -0.03701 2.03679 A4 2.45600 0.00008 0.00000 -0.01713 -0.01822 2.43778 A5 1.69492 0.00006 0.00000 0.02086 0.02171 1.71663 A6 1.98698 -0.00015 0.00000 -0.01839 -0.01871 1.96827 A7 2.10209 0.00024 0.00000 0.01194 0.01188 2.11397 A8 2.06259 0.00007 0.00000 -0.00681 -0.00681 2.05578 A9 2.06480 -0.00035 0.00000 -0.01340 -0.01367 2.05113 A10 1.00685 0.00006 0.00000 -0.00404 -0.00376 1.00309 A11 2.07478 -0.00009 0.00000 -0.03413 -0.03458 2.04020 A12 2.07524 0.00005 0.00000 0.06917 0.06800 2.14324 A13 2.46278 -0.00030 0.00000 -0.00605 -0.00677 2.45601 A14 1.69182 0.00003 0.00000 -0.02787 -0.02635 1.66548 A15 1.98514 0.00016 0.00000 0.01183 0.01027 1.99541 A16 1.00788 0.00007 0.00000 -0.03241 -0.03228 0.97560 A17 1.69753 -0.00020 0.00000 0.00544 0.00526 1.70279 A18 2.45249 0.00024 0.00000 0.00358 0.00073 2.45322 A19 2.07153 0.00006 0.00000 0.00432 0.00387 2.07540 A20 2.07882 -0.00001 0.00000 -0.04600 -0.04543 2.03339 A21 1.98591 -0.00006 0.00000 0.03660 0.03600 2.02191 A22 2.09917 0.00022 0.00000 0.00727 0.00741 2.10659 A23 2.06383 0.00005 0.00000 0.00424 0.00403 2.06786 A24 2.06527 -0.00030 0.00000 -0.00540 -0.00545 2.05982 A25 1.00602 0.00011 0.00000 0.02227 0.02305 1.02907 A26 1.69610 -0.00026 0.00000 0.01444 0.01393 1.71003 A27 2.45459 0.00017 0.00000 -0.02102 -0.02118 2.43342 A28 2.07405 -0.00006 0.00000 0.02082 0.02064 2.09469 A29 2.07701 0.00002 0.00000 -0.01531 -0.01553 2.06148 A30 1.98636 0.00005 0.00000 -0.00604 -0.00589 1.98047 D1 0.76196 -0.00018 0.00000 -0.00331 -0.00491 0.75705 D2 -2.02770 0.00004 0.00000 0.02562 0.02421 -2.00349 D3 3.10492 -0.00010 0.00000 -0.02862 -0.02842 3.07649 D4 0.31526 0.00012 0.00000 0.00031 0.00070 0.31595 D5 -0.62924 -0.00014 0.00000 -0.07957 -0.07943 -0.70866 D6 2.86429 0.00008 0.00000 -0.05064 -0.05030 2.81399 D7 -3.13619 -0.00013 0.00000 0.04789 0.04753 -3.08866 D8 1.05764 -0.00021 0.00000 0.03715 0.03646 1.09409 D9 -1.43237 -0.00005 0.00000 0.05819 0.05781 -1.37456 D10 1.44425 -0.00008 0.00000 -0.04512 -0.04480 1.39945 D11 -0.64511 -0.00017 0.00000 -0.05586 -0.05587 -0.70099 D12 -3.13512 -0.00001 0.00000 -0.03483 -0.03452 3.11354 D13 -1.04722 -0.00001 0.00000 -0.01537 -0.01500 -1.06222 D14 -3.13658 -0.00010 0.00000 -0.02611 -0.02607 3.12053 D15 0.65660 0.00006 0.00000 -0.00507 -0.00472 0.65187 D16 -0.75949 0.00006 0.00000 0.05016 0.05066 -0.70883 D17 -3.10974 0.00037 0.00000 0.04623 0.04637 -3.06337 D18 0.62421 0.00011 0.00000 -0.04240 -0.04353 0.58068 D19 2.02973 -0.00008 0.00000 0.02250 0.02295 2.05268 D20 -0.32052 0.00024 0.00000 0.01857 0.01866 -0.30186 D21 -2.86975 -0.00003 0.00000 -0.07006 -0.07124 -2.94099 D22 3.13822 0.00004 0.00000 -0.00721 -0.00728 3.13094 D23 -1.05996 0.00023 0.00000 0.00123 0.00106 -1.05890 D24 1.42831 0.00009 0.00000 0.10679 0.10659 1.53490 D25 -1.44779 0.00011 0.00000 -0.06581 -0.06590 -1.51369 D26 0.63721 0.00030 0.00000 -0.05737 -0.05756 0.57965 D27 3.12548 0.00016 0.00000 0.04818 0.04798 -3.10973 D28 1.04478 0.00001 0.00000 -0.10979 -0.10928 0.93551 D29 3.12979 0.00020 0.00000 -0.10135 -0.10093 3.02885 D30 -0.66513 0.00007 0.00000 0.00420 0.00460 -0.66053 D31 0.76559 -0.00027 0.00000 0.00192 0.00184 0.76742 D32 -2.02043 -0.00014 0.00000 -0.01601 -0.01640 -2.03683 D33 -0.62935 0.00000 0.00000 0.01936 0.01958 -0.60977 D34 2.86783 0.00013 0.00000 0.00143 0.00133 2.86916 D35 3.10234 0.00004 0.00000 0.01647 0.01766 3.11999 D36 0.31633 0.00017 0.00000 -0.00147 -0.00059 0.31574 D37 -0.76423 0.00025 0.00000 -0.02037 -0.02047 -0.78471 D38 0.62564 0.00000 0.00000 -0.00115 -0.00086 0.62478 D39 -3.10381 0.00004 0.00000 -0.00408 -0.00431 -3.10812 D40 2.02149 0.00018 0.00000 -0.00049 -0.00043 2.02106 D41 -2.87182 -0.00006 0.00000 0.01873 0.01918 -2.85264 D42 -0.31809 -0.00003 0.00000 0.01580 0.01573 -0.30236 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.193141 0.001800 NO RMS Displacement 0.049824 0.001200 NO Predicted change in Energy= 4.133634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.165845 2.342818 -0.579935 2 6 0 -4.838911 1.804662 0.649511 3 6 0 -3.884828 2.409241 1.471720 4 6 0 -3.514873 2.166541 -1.752808 5 6 0 -2.598571 2.768068 -0.910716 6 6 0 -2.245266 2.172416 0.296884 7 1 0 -5.857372 1.838082 -1.231301 8 1 0 -5.044697 0.761058 0.810953 9 1 0 -2.402962 3.818904 -1.032186 10 1 0 -2.173021 1.102824 0.367736 11 1 0 -1.551430 2.692301 0.935157 12 1 0 -5.251212 3.411884 -0.631297 13 1 0 -3.628613 1.893599 2.380438 14 1 0 -3.740557 3.472175 1.510696 15 1 0 -3.535338 1.095060 -1.817128 16 1 0 -3.753803 2.695371 -2.658541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381316 0.000000 3 C 2.419649 1.397074 0.000000 4 C 2.032835 2.766798 3.254743 0.000000 5 C 2.623195 2.895096 2.731156 1.382231 0.000000 6 C 3.054117 2.643214 2.030884 2.411053 1.392094 7 H 1.075753 2.139120 3.394624 2.422222 3.404032 8 H 2.109789 1.075882 2.120947 3.299791 3.602189 9 H 3.164946 3.580379 3.233051 2.118004 1.075766 10 H 3.375302 2.771091 2.419874 2.725577 2.142095 11 H 3.934672 3.417167 2.410969 3.369969 2.123557 12 H 1.073699 2.096097 2.700922 2.413201 2.743916 13 H 3.365811 2.113963 1.075779 4.143810 3.557721 14 H 2.770854 2.174539 1.073389 3.522226 2.768236 15 H 2.397102 2.878740 3.558895 1.073605 2.120865 16 H 2.537472 3.593609 4.142233 1.075686 2.096362 6 7 8 9 10 6 C 0.000000 7 H 3.936298 0.000000 8 H 3.176950 2.447698 0.000000 9 H 2.121843 3.987010 4.441435 0.000000 10 H 1.074368 4.083132 2.925709 3.064269 0.000000 11 H 1.076607 4.895342 3.993501 2.421731 1.798550 12 H 3.381348 1.790052 3.024833 2.904979 3.975562 13 H 2.516462 4.244420 2.398171 4.105486 2.606731 14 H 2.323490 3.830106 3.088783 2.894068 3.062246 15 H 2.700746 2.507413 3.049022 3.052496 2.574800 16 H 3.359122 2.682716 4.176765 2.394186 3.767417 11 12 13 14 15 11 H 0.000000 12 H 4.081663 0.000000 13 H 2.653574 3.742802 0.000000 14 H 2.394102 2.621803 1.805792 0.000000 15 H 3.749952 3.117385 4.273865 4.094777 0.000000 16 H 4.214869 2.620180 5.103902 4.241006 1.821180 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 -0.272852 1.483609 0.242412 2 6 0 -1.271034 0.669020 -0.255693 3 6 0 -1.482051 -0.612156 0.259938 4 6 0 1.494967 0.604215 -0.241220 5 6 0 1.248742 -0.652891 0.278029 6 6 0 0.274784 -1.474886 -0.282019 7 1 0 -0.079353 2.444604 -0.200637 8 1 0 -1.636342 0.872319 -1.247027 9 1 0 1.575101 -0.866764 1.280537 10 1 0 0.113559 -1.470367 -1.344211 11 1 0 0.095735 -2.433177 0.174821 12 1 0 -0.134860 1.481475 1.307205 13 1 0 -2.227702 -1.215863 -0.226726 14 1 0 -1.318930 -0.857670 1.292061 15 1 0 1.409901 0.753868 -1.300934 16 1 0 2.247551 1.190107 0.256222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6625464 3.9416544 2.4508126 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 231.3945011605 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971117 -0.006669 0.000067 0.238512 Ang= -27.61 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=4724609. 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) = -231.614653943 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012707345 0.010996561 -0.009264285 2 6 0.007900578 -0.002468452 0.001419928 3 6 -0.000356163 -0.007016803 -0.011125805 4 6 0.002164046 0.001640135 0.006007834 5 6 0.006927903 -0.003856639 0.011054888 6 6 0.008364210 0.003363883 0.004356110 7 1 -0.002228513 -0.001808741 0.003379896 8 1 0.000567005 -0.000066954 0.001922142 9 1 -0.000432448 -0.000041100 -0.000134721 10 1 -0.001509620 0.000285372 -0.001492017 11 1 0.002574288 -0.001406851 -0.001284883 12 1 0.002221646 0.001431325 -0.004173392 13 1 0.003804058 0.001643644 0.000326409 14 1 -0.009077631 0.000332608 0.000825467 15 1 -0.001023544 0.000208750 -0.001583951 16 1 -0.007188471 -0.003236739 -0.000233620 ------------------------------------------------------------------- Cartesian Forces: Max 0.012707345 RMS 0.004937347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010791951 RMS 0.002934229 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06832 0.00518 0.00853 0.01472 0.02067 Eigenvalues --- 0.02280 0.02336 0.02696 0.02809 0.03260 Eigenvalues --- 0.03561 0.04822 0.05791 0.06025 0.06603 Eigenvalues --- 0.07869 0.08473 0.09239 0.09845 0.11493 Eigenvalues --- 0.12012 0.12640 0.13055 0.15044 0.15271 Eigenvalues --- 0.15621 0.17004 0.29794 0.36032 0.36035 Eigenvalues --- 0.36048 0.36056 0.36061 0.36073 0.36076 Eigenvalues --- 0.36143 0.36368 0.36421 0.44598 0.45895 Eigenvalues --- 0.46918 0.487081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D36 A16 R7 A1 1 0.27594 0.26522 0.24389 -0.22933 0.20667 D4 D42 A25 D33 D37 1 0.19800 0.19388 -0.18611 -0.18609 0.18588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03136 0.09556 0.00241 -0.06832 2 R2 -0.64696 -0.04130 0.00047 0.00518 3 R3 0.00181 0.00241 -0.00009 0.00853 4 R4 0.00157 0.00293 -0.00022 0.01472 5 R5 -0.03261 -0.10649 -0.00002 0.02067 6 R6 0.00002 -0.00213 -0.00069 0.02280 7 R7 0.67134 -0.22933 0.00014 0.02336 8 R8 -0.00165 0.00083 -0.00149 0.02696 9 R9 -0.00130 -0.00110 0.00470 0.02809 10 R10 -0.03397 0.08661 0.00200 0.03260 11 R11 -0.00130 0.00683 0.00291 0.03561 12 R12 -0.00165 0.00515 0.01414 0.04822 13 R13 0.03442 -0.11140 0.00093 0.05791 14 R14 0.00003 -0.00142 -0.00772 0.06025 15 R15 0.00155 -0.00349 -0.00571 0.06603 16 R16 0.00179 -0.00246 0.00732 0.07869 17 A1 0.07719 0.20667 0.00041 0.08473 18 A2 -0.00281 -0.10475 -0.00098 0.09239 19 A3 -0.01681 -0.03764 -0.00677 0.09845 20 A4 -0.02017 0.00515 -0.00294 0.11493 21 A5 0.01039 0.03180 0.00503 0.12012 22 A6 -0.01636 -0.01822 0.00171 0.12640 23 A7 -0.00091 -0.03323 0.00566 0.13055 24 A8 0.01106 -0.00273 -0.00296 0.15044 25 A9 -0.00860 0.02121 -0.00352 0.15271 26 A10 -0.06853 -0.18095 0.00166 0.15621 27 A11 0.00004 0.11929 0.00371 0.17004 28 A12 0.01154 0.03531 0.00053 0.29794 29 A13 0.01241 0.05079 0.00009 0.36032 30 A14 -0.00342 -0.05353 0.00134 0.36035 31 A15 0.01522 -0.03330 -0.00054 0.36048 32 A16 -0.07229 0.24389 0.00035 0.36056 33 A17 -0.00807 0.05108 -0.00004 0.36061 34 A18 0.01176 0.02651 -0.00038 0.36073 35 A19 0.01491 -0.03379 0.00069 0.36076 36 A20 0.00389 -0.13921 -0.00068 0.36143 37 A21 0.01482 -0.03388 -0.00028 0.36368 38 A22 -0.00131 -0.04969 0.00030 0.36421 39 A23 -0.00674 0.00601 -0.00127 0.44598 40 A24 0.00951 0.01852 -0.00129 0.45895 41 A25 0.07829 -0.18611 0.01154 0.46918 42 A26 0.00796 -0.02429 0.00860 0.48708 43 A27 -0.01923 -0.03235 0.000001000.00000 44 A28 -0.01352 0.05300 0.000001000.00000 45 A29 -0.00510 0.06346 0.000001000.00000 46 A30 -0.01486 0.03467 0.000001000.00000 47 D1 0.06446 0.07303 0.000001000.00000 48 D2 0.06169 0.11142 0.000001000.00000 49 D3 0.06158 0.15962 0.000001000.00000 50 D4 0.05881 0.19800 0.000001000.00000 51 D5 -0.00346 -0.10925 0.000001000.00000 52 D6 -0.00622 -0.07087 0.000001000.00000 53 D7 -0.00029 0.07736 0.000001000.00000 54 D8 0.03546 -0.03560 0.000001000.00000 55 D9 0.08558 -0.01036 0.000001000.00000 56 D10 -0.08550 0.02230 0.000001000.00000 57 D11 -0.04975 -0.09066 0.000001000.00000 58 D12 0.00037 -0.06542 0.000001000.00000 59 D13 -0.03527 -0.01004 0.000001000.00000 60 D14 0.00048 -0.12300 0.000001000.00000 61 D15 0.05060 -0.09776 0.000001000.00000 62 D16 0.05443 0.13971 0.000001000.00000 63 D17 0.04521 0.14100 0.000001000.00000 64 D18 -0.01898 -0.12329 0.000001000.00000 65 D19 0.06131 0.09644 0.000001000.00000 66 D20 0.05209 0.09774 0.000001000.00000 67 D21 -0.01210 -0.16656 0.000001000.00000 68 D22 0.00014 0.10617 0.000001000.00000 69 D23 0.04129 -0.02916 0.000001000.00000 70 D24 0.08779 0.06781 0.000001000.00000 71 D25 -0.08772 0.06379 0.000001000.00000 72 D26 -0.04656 -0.07155 0.000001000.00000 73 D27 -0.00007 0.02542 0.000001000.00000 74 D28 -0.04006 -0.03784 0.000001000.00000 75 D29 0.00110 -0.17318 0.000001000.00000 76 D30 0.04759 -0.07621 0.000001000.00000 77 D31 -0.05528 0.08171 0.000001000.00000 78 D32 -0.06197 0.16185 0.000001000.00000 79 D33 0.01815 -0.18609 0.000001000.00000 80 D34 0.01145 -0.10595 0.000001000.00000 81 D35 -0.04507 0.18508 0.000001000.00000 82 D36 -0.05176 0.26522 0.000001000.00000 83 D37 -0.06911 0.18588 0.000001000.00000 84 D38 0.00466 -0.01142 0.000001000.00000 85 D39 -0.06128 0.27594 0.000001000.00000 86 D40 -0.06549 0.10383 0.000001000.00000 87 D41 0.00828 -0.09348 0.000001000.00000 88 D42 -0.05766 0.19388 0.000001000.00000 RFO step: Lambda0=8.510482061D-05 Lambda=-8.12389975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04337382 RMS(Int)= 0.00126142 Iteration 2 RMS(Cart)= 0.00114109 RMS(Int)= 0.00047795 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00047795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00895 0.00000 0.01489 0.01512 2.62543 R2 5.77144 0.00917 0.00000 0.15016 0.15006 5.92150 R3 2.03288 0.00023 0.00000 0.00060 0.00060 2.03347 R4 2.02900 0.00145 0.00000 0.00136 0.00136 2.03035 R5 2.64009 -0.00473 0.00000 -0.01345 -0.01356 2.62652 R6 2.03312 0.00024 0.00000 -0.00004 -0.00004 2.03309 R7 6.15057 -0.01079 0.00000 -0.17409 -0.17410 5.97647 R8 2.03293 0.00039 0.00000 0.00059 0.00059 2.03352 R9 2.02841 -0.00086 0.00000 0.00102 0.00102 2.02943 R10 2.61204 0.00942 0.00000 0.01400 0.01388 2.62592 R11 2.02882 -0.00009 0.00000 0.00107 0.00107 2.02989 R12 2.03275 0.00020 0.00000 0.00054 0.00054 2.03329 R13 2.63068 -0.00440 0.00000 -0.00516 -0.00492 2.62575 R14 2.03290 -0.00010 0.00000 0.00002 0.00002 2.03293 R15 2.03026 -0.00048 0.00000 -0.00034 -0.00034 2.02992 R16 2.03449 0.00022 0.00000 -0.00080 -0.00080 2.03369 A1 1.04303 -0.00237 0.00000 -0.03089 -0.03016 1.01288 A2 2.10398 -0.00103 0.00000 -0.02304 -0.02254 2.08144 A3 2.03679 0.00333 0.00000 0.03539 0.03430 2.07109 A4 2.43778 0.00031 0.00000 0.01494 0.01416 2.45194 A5 1.71663 0.00110 0.00000 -0.01816 -0.01743 1.69920 A6 1.96827 -0.00089 0.00000 0.01360 0.01336 1.98163 A7 2.11397 -0.00048 0.00000 -0.00801 -0.00805 2.10592 A8 2.05578 0.00187 0.00000 0.00745 0.00745 2.06323 A9 2.05113 -0.00086 0.00000 0.00820 0.00799 2.05912 A10 1.00309 -0.00261 0.00000 0.00341 0.00364 1.00673 A11 2.04020 0.00362 0.00000 0.03052 0.03041 2.07061 A12 2.14324 -0.00455 0.00000 -0.05777 -0.05867 2.08458 A13 2.45601 -0.00106 0.00000 -0.00047 -0.00095 2.45506 A14 1.66548 0.00213 0.00000 0.02349 0.02483 1.69030 A15 1.99541 0.00004 0.00000 -0.00573 -0.00683 1.98858 A16 0.97560 0.00114 0.00000 0.02569 0.02576 1.00136 A17 1.70279 0.00058 0.00000 -0.00493 -0.00510 1.69768 A18 2.45322 -0.00116 0.00000 -0.00027 -0.00230 2.45092 A19 2.07540 -0.00097 0.00000 -0.00270 -0.00301 2.07239 A20 2.03339 0.00223 0.00000 0.03900 0.03943 2.07282 A21 2.02191 -0.00106 0.00000 -0.02851 -0.02904 1.99287 A22 2.10659 -0.00030 0.00000 -0.00376 -0.00362 2.10297 A23 2.06786 0.00011 0.00000 -0.00298 -0.00312 2.06474 A24 2.05982 0.00026 0.00000 0.00321 0.00320 2.06302 A25 1.02907 -0.00433 0.00000 -0.02119 -0.02056 1.00851 A26 1.71003 -0.00030 0.00000 -0.01248 -0.01289 1.69714 A27 2.43342 0.00270 0.00000 0.02079 0.02064 2.45406 A28 2.09469 -0.00169 0.00000 -0.01778 -0.01793 2.07676 A29 2.06148 0.00308 0.00000 0.01315 0.01301 2.07448 A30 1.98047 -0.00086 0.00000 0.00483 0.00493 1.98540 D1 0.75705 0.00158 0.00000 0.00531 0.00410 0.76115 D2 -2.00349 0.00019 0.00000 -0.01899 -0.02008 -2.02356 D3 3.07649 0.00158 0.00000 0.02059 0.02073 3.09723 D4 0.31595 0.00019 0.00000 -0.00371 -0.00344 0.31252 D5 -0.70866 0.00364 0.00000 0.06885 0.06897 -0.63969 D6 2.81399 0.00225 0.00000 0.04455 0.04480 2.85879 D7 -3.08866 -0.00261 0.00000 -0.04166 -0.04184 -3.13050 D8 1.09409 -0.00163 0.00000 -0.03233 -0.03281 1.06128 D9 -1.37456 -0.00361 0.00000 -0.05292 -0.05317 -1.42773 D10 1.39945 0.00167 0.00000 0.03288 0.03311 1.43256 D11 -0.70099 0.00266 0.00000 0.04221 0.04214 -0.65885 D12 3.11354 0.00067 0.00000 0.02162 0.02178 3.13533 D13 -1.06222 0.00092 0.00000 0.01378 0.01409 -1.04813 D14 3.12053 0.00191 0.00000 0.02310 0.02312 -3.13954 D15 0.65187 -0.00008 0.00000 0.00251 0.00276 0.65463 D16 -0.70883 -0.00338 0.00000 -0.04590 -0.04545 -0.75429 D17 -3.06337 -0.00048 0.00000 -0.03357 -0.03339 -3.09676 D18 0.58068 0.00136 0.00000 0.04046 0.03954 0.62022 D19 2.05268 -0.00142 0.00000 -0.02181 -0.02144 2.03124 D20 -0.30186 0.00148 0.00000 -0.00948 -0.00938 -0.31124 D21 -2.94099 0.00332 0.00000 0.06455 0.06356 -2.87743 D22 3.13094 0.00001 0.00000 0.00469 0.00467 3.13561 D23 -1.05890 -0.00187 0.00000 -0.00124 -0.00134 -1.06024 D24 1.53490 -0.00589 0.00000 -0.09265 -0.09267 1.44223 D25 -1.51369 0.00356 0.00000 0.06009 0.05997 -1.45372 D26 0.57965 0.00169 0.00000 0.05417 0.05396 0.63361 D27 -3.10973 -0.00233 0.00000 -0.03725 -0.03738 3.13608 D28 0.93551 0.00625 0.00000 0.09404 0.09438 1.02989 D29 3.02885 0.00437 0.00000 0.08811 0.08837 3.11722 D30 -0.66053 0.00035 0.00000 -0.00330 -0.00297 -0.66349 D31 0.76742 0.00148 0.00000 -0.00057 -0.00062 0.76681 D32 -2.03683 0.00119 0.00000 0.01057 0.01033 -2.02650 D33 -0.60977 -0.00090 0.00000 -0.01372 -0.01355 -0.62332 D34 2.86916 -0.00119 0.00000 -0.00258 -0.00260 2.86656 D35 3.11999 -0.00090 0.00000 -0.01801 -0.01723 3.10277 D36 0.31574 -0.00119 0.00000 -0.00687 -0.00628 0.30946 D37 -0.78471 0.00037 0.00000 0.01520 0.01511 -0.76959 D38 0.62478 -0.00181 0.00000 -0.00365 -0.00342 0.62137 D39 -3.10812 -0.00109 0.00000 -0.00149 -0.00167 -3.10979 D40 2.02106 0.00063 0.00000 0.00295 0.00299 2.02405 D41 -2.85264 -0.00155 0.00000 -0.01590 -0.01554 -2.86817 D42 -0.30236 -0.00083 0.00000 -0.01374 -0.01379 -0.31615 Item Value Threshold Converged? Maximum Force 0.010792 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.169667 0.001800 NO RMS Displacement 0.043319 0.001200 NO Predicted change in Energy=-4.533865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.195590 2.371472 -0.593632 2 6 0 -4.830684 1.793902 0.616103 3 6 0 -3.877527 2.395135 1.429626 4 6 0 -3.520855 2.161133 -1.704085 5 6 0 -2.575373 2.766994 -0.885600 6 6 0 -2.203534 2.178921 0.317141 7 1 0 -5.905373 1.865881 -1.224908 8 1 0 -5.028237 0.746110 0.759588 9 1 0 -2.383229 3.817044 -1.018928 10 1 0 -2.149261 1.107838 0.378101 11 1 0 -1.490920 2.685514 0.944604 12 1 0 -5.251356 3.442549 -0.657329 13 1 0 -3.588833 1.898479 2.339552 14 1 0 -3.830341 3.466636 1.484201 15 1 0 -3.541332 1.088802 -1.763529 16 1 0 -3.814856 2.658595 -2.611721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389317 0.000000 3 C 2.414834 1.389896 0.000000 4 C 2.020417 2.689569 3.162612 0.000000 5 C 2.665937 2.878966 2.682192 1.389576 0.000000 6 C 3.133525 2.671991 2.021540 2.412676 1.389489 7 H 1.076068 2.132945 3.382132 2.450042 3.466415 8 H 2.121559 1.075863 2.119521 3.216235 3.578709 9 H 3.190600 3.571620 3.201589 2.122658 1.075779 10 H 3.438191 2.778014 2.397862 2.706695 2.128687 11 H 4.023601 3.472306 2.452643 3.378041 2.128925 12 H 1.074417 2.125236 2.709218 2.394234 2.769362 13 H 3.377715 2.126831 1.076093 4.052728 3.490419 14 H 2.716740 2.133617 1.073927 3.459087 2.771353 15 H 2.398014 2.796827 3.466378 1.074172 2.126068 16 H 2.462021 3.492627 4.050410 1.075969 2.127807 6 7 8 9 10 6 C 0.000000 7 H 4.022377 0.000000 8 H 3.198070 2.441614 0.000000 9 H 2.121513 4.031745 4.426039 0.000000 10 H 1.074188 4.153630 2.926582 3.057160 0.000000 11 H 1.076181 4.986579 4.038332 2.435577 1.800944 12 H 3.440285 1.798823 3.054213 2.914988 4.018206 13 H 2.467356 4.251211 2.428194 4.051390 2.558275 14 H 2.380491 3.769276 3.059621 2.912486 3.100551 15 H 2.703193 2.546106 2.948634 3.055968 2.554370 16 H 3.377081 2.630952 4.061479 2.434861 3.757404 11 12 13 14 15 11 H 0.000000 12 H 4.156942 0.000000 13 H 2.639420 3.758913 0.000000 14 H 2.524719 2.570217 1.802517 0.000000 15 H 3.753354 3.112552 4.182476 4.035514 0.000000 16 H 4.248394 2.549071 5.014376 4.174894 1.805130 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 -0.801262 1.321799 0.254425 2 6 0 -1.403376 0.186649 -0.273871 3 6 0 -1.135195 -1.069834 0.256354 4 6 0 1.137190 1.069254 -0.256170 5 6 0 1.397112 -0.186085 0.280008 6 6 0 0.803160 -1.320184 -0.260103 7 1 0 -0.992936 2.278412 -0.199531 8 1 0 -1.798921 0.238928 -1.273017 9 1 0 1.782351 -0.242556 1.282856 10 1 0 0.645308 -1.369884 -1.321467 11 1 0 0.999572 -2.275803 0.194187 12 1 0 -0.642739 1.374543 1.315773 13 1 0 -1.586713 -1.931125 -0.204391 14 1 0 -0.977061 -1.173836 1.313471 15 1 0 1.001979 1.159460 -1.317974 16 1 0 1.583387 1.932268 0.206239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889723 4.0307555 2.4696349 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 231.6993352448 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983439 0.005987 -0.000185 -0.181142 Ang= 20.88 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=4724635. 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) = -231.619223779 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.001210630 0.000983575 -0.001136347 2 6 0.000674948 -0.000234482 -0.000200540 3 6 -0.000365035 -0.000813015 -0.001459026 4 6 0.000297064 0.001168455 0.002067937 5 6 0.001144097 -0.001128536 0.000620124 6 6 0.001500426 0.000631750 -0.000020175 7 1 -0.000374740 -0.000374728 0.000730968 8 1 0.000009594 -0.000033152 -0.000078359 9 1 -0.000216969 0.000035128 0.000009348 10 1 -0.000342853 -0.000030787 -0.000081180 11 1 0.000069235 -0.000146401 -0.000032280 12 1 0.000475340 0.000021748 -0.000331529 13 1 0.000669030 0.000374951 -0.000057741 14 1 -0.001234125 0.000051363 0.000199916 15 1 -0.000568800 0.000031015 -0.000171169 16 1 -0.000526584 -0.000536885 -0.000059946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067937 RMS 0.000692002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614191 RMS 0.000379346 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06274 0.00775 0.01040 0.01415 0.02069 Eigenvalues --- 0.02268 0.02310 0.02612 0.02889 0.03169 Eigenvalues --- 0.03595 0.04727 0.05781 0.06077 0.06719 Eigenvalues --- 0.07854 0.08461 0.08944 0.09480 0.11550 Eigenvalues --- 0.11986 0.12585 0.13033 0.15072 0.15213 Eigenvalues --- 0.15491 0.16775 0.29865 0.36032 0.36034 Eigenvalues --- 0.36047 0.36056 0.36061 0.36074 0.36080 Eigenvalues --- 0.36147 0.36368 0.36425 0.44549 0.45882 Eigenvalues --- 0.47066 0.491761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D36 A16 R7 D42 1 0.27194 0.24845 0.24523 -0.22782 0.20874 A1 A25 D29 D4 D35 1 0.20447 -0.19187 -0.18919 0.18686 0.18545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03224 0.10276 0.00117 -0.06274 2 R2 -0.65714 -0.01181 0.00024 0.00775 3 R3 0.00174 0.00336 0.00033 0.01040 4 R4 0.00145 0.00439 0.00007 0.01415 5 R5 -0.03236 -0.11177 -0.00002 0.02069 6 R6 0.00000 -0.00294 0.00021 0.02268 7 R7 0.66070 -0.22782 0.00002 0.02310 8 R8 -0.00171 0.00259 -0.00046 0.02612 9 R9 -0.00141 -0.00353 -0.00115 0.02889 10 R10 -0.03288 0.09863 -0.00022 0.03169 11 R11 -0.00141 0.00747 0.00044 0.03595 12 R12 -0.00171 0.00625 0.00218 0.04727 13 R13 0.03297 -0.11230 -0.00025 0.05781 14 R14 0.00000 -0.00232 -0.00053 0.06077 15 R15 0.00145 -0.00467 -0.00043 0.06719 16 R16 0.00173 -0.00073 0.00088 0.07854 17 A1 0.07364 0.20447 0.00036 0.08461 18 A2 -0.00225 -0.09621 -0.00035 0.08944 19 A3 -0.01498 -0.02117 -0.00096 0.09480 20 A4 -0.01749 0.00836 -0.00019 0.11550 21 A5 0.00914 0.02803 0.00036 0.11986 22 A6 -0.01583 -0.02561 0.00028 0.12585 23 A7 -0.00021 -0.02380 -0.00048 0.13033 24 A8 0.00879 0.00355 0.00010 0.15072 25 A9 -0.00840 0.00885 -0.00050 0.15213 26 A10 -0.07238 -0.18161 -0.00030 0.15491 27 A11 0.00199 0.11262 0.00084 0.16775 28 A12 0.01419 0.05275 0.00021 0.29865 29 A13 0.01620 0.02880 0.00002 0.36032 30 A14 -0.00817 -0.04942 -0.00004 0.36034 31 A15 0.01565 -0.01974 -0.00003 0.36047 32 A16 -0.07329 0.24523 0.00002 0.36056 33 A17 -0.00903 0.04982 0.00001 0.36061 34 A18 0.01650 0.01996 -0.00002 0.36074 35 A19 0.01454 -0.03923 -0.00003 0.36080 36 A20 0.00242 -0.12621 0.00005 0.36147 37 A21 0.01562 -0.03088 -0.00003 0.36368 38 A22 -0.00001 -0.04727 0.00003 0.36425 39 A23 -0.00809 0.01260 0.00027 0.44549 40 A24 0.00835 0.01405 -0.00026 0.45882 41 A25 0.07394 -0.19187 0.00059 0.47066 42 A26 0.00898 -0.01693 0.00006 0.49176 43 A27 -0.01734 -0.03632 0.000001000.00000 44 A28 -0.01414 0.05609 0.000001000.00000 45 A29 -0.00320 0.05926 0.000001000.00000 46 A30 -0.01550 0.03653 0.000001000.00000 47 D1 0.06200 0.07541 0.000001000.00000 48 D2 0.06312 0.10916 0.000001000.00000 49 D3 0.05495 0.15311 0.000001000.00000 50 D4 0.05606 0.18686 0.000001000.00000 51 D5 -0.00997 -0.11318 0.000001000.00000 52 D6 -0.00886 -0.07944 0.000001000.00000 53 D7 0.00005 0.08398 0.000001000.00000 54 D8 0.03879 -0.03570 0.000001000.00000 55 D9 0.08764 -0.02093 0.000001000.00000 56 D10 -0.08750 0.01347 0.000001000.00000 57 D11 -0.04876 -0.10621 0.000001000.00000 58 D12 0.00009 -0.09144 0.000001000.00000 59 D13 -0.03864 -0.00073 0.000001000.00000 60 D14 0.00010 -0.12041 0.000001000.00000 61 D15 0.04895 -0.10564 0.000001000.00000 62 D16 0.06066 0.13899 0.000001000.00000 63 D17 0.05264 0.17081 0.000001000.00000 64 D18 -0.01207 -0.09626 0.000001000.00000 65 D19 0.06297 0.10429 0.000001000.00000 66 D20 0.05494 0.13610 0.000001000.00000 67 D21 -0.00977 -0.13097 0.000001000.00000 68 D22 0.00016 0.08362 0.000001000.00000 69 D23 0.03960 -0.04999 0.000001000.00000 70 D24 0.08794 0.02165 0.000001000.00000 71 D25 -0.08778 0.04646 0.000001000.00000 72 D26 -0.04834 -0.08715 0.000001000.00000 73 D27 0.00000 -0.01551 0.000001000.00000 74 D28 -0.03942 -0.05558 0.000001000.00000 75 D29 0.00002 -0.18919 0.000001000.00000 76 D30 0.04836 -0.11754 0.000001000.00000 77 D31 -0.06083 0.08021 0.000001000.00000 78 D32 -0.06326 0.14321 0.000001000.00000 79 D33 0.01184 -0.18266 0.000001000.00000 80 D34 0.00941 -0.11966 0.000001000.00000 81 D35 -0.05269 0.18545 0.000001000.00000 82 D36 -0.05512 0.24845 0.000001000.00000 83 D37 -0.06301 0.17817 0.000001000.00000 84 D38 0.00981 -0.01650 0.000001000.00000 85 D39 -0.05504 0.27194 0.000001000.00000 86 D40 -0.06379 0.11497 0.000001000.00000 87 D41 0.00903 -0.07970 0.000001000.00000 88 D42 -0.05582 0.20874 0.000001000.00000 RFO step: Lambda0=2.172572895D-05 Lambda=-2.22524640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00829413 RMS(Int)= 0.00006194 Iteration 2 RMS(Cart)= 0.00005537 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 0.00036 0.00000 -0.00057 -0.00056 2.62486 R2 5.92150 0.00121 0.00000 0.02500 0.02500 5.94650 R3 2.03347 -0.00001 0.00000 -0.00008 -0.00008 2.03339 R4 2.03035 0.00002 0.00000 -0.00041 -0.00041 2.02994 R5 2.62652 -0.00042 0.00000 -0.00034 -0.00034 2.62619 R6 2.03309 0.00002 0.00000 -0.00003 -0.00003 2.03306 R7 5.97647 -0.00161 0.00000 -0.02687 -0.02687 5.94960 R8 2.03352 -0.00004 0.00000 -0.00035 -0.00035 2.03317 R9 2.02943 0.00001 0.00000 0.00088 0.00088 2.03030 R10 2.62592 0.00033 0.00000 -0.00103 -0.00103 2.62489 R11 2.02989 -0.00001 0.00000 0.00013 0.00013 2.03002 R12 2.03329 -0.00005 0.00000 -0.00010 -0.00010 2.03318 R13 2.62575 -0.00081 0.00000 0.00035 0.00035 2.62611 R14 2.03293 -0.00001 0.00000 0.00020 0.00020 2.03313 R15 2.02992 0.00001 0.00000 0.00023 0.00023 2.03015 R16 2.03369 -0.00004 0.00000 -0.00050 -0.00050 2.03319 A1 1.01288 0.00022 0.00000 -0.00610 -0.00608 1.00680 A2 2.08144 -0.00051 0.00000 -0.00775 -0.00771 2.07373 A3 2.07109 0.00036 0.00000 0.00508 0.00504 2.07613 A4 2.45194 -0.00006 0.00000 0.00235 0.00228 2.45422 A5 1.69920 -0.00005 0.00000 -0.00328 -0.00326 1.69594 A6 1.98163 0.00015 0.00000 0.00595 0.00594 1.98757 A7 2.10592 0.00008 0.00000 -0.00146 -0.00145 2.10446 A8 2.06323 -0.00019 0.00000 -0.00214 -0.00214 2.06110 A9 2.05912 0.00016 0.00000 0.00440 0.00439 2.06352 A10 1.00673 -0.00051 0.00000 0.00429 0.00430 1.01103 A11 2.07061 0.00053 0.00000 0.00498 0.00494 2.07555 A12 2.08458 -0.00050 0.00000 -0.01214 -0.01220 2.07238 A13 2.45506 -0.00006 0.00000 0.00371 0.00367 2.45873 A14 1.69030 0.00031 0.00000 0.00226 0.00232 1.69262 A15 1.98858 -0.00008 0.00000 -0.00238 -0.00243 1.98615 A16 1.00136 0.00076 0.00000 0.00483 0.00483 1.00619 A17 1.69768 -0.00013 0.00000 -0.00363 -0.00366 1.69403 A18 2.45092 -0.00015 0.00000 0.00208 0.00203 2.45296 A19 2.07239 0.00001 0.00000 0.00470 0.00470 2.07709 A20 2.07282 -0.00006 0.00000 0.00495 0.00494 2.07776 A21 1.99287 -0.00009 0.00000 -0.00641 -0.00643 1.98644 A22 2.10297 0.00000 0.00000 0.00068 0.00069 2.10366 A23 2.06474 -0.00018 0.00000 -0.00288 -0.00289 2.06185 A24 2.06302 0.00014 0.00000 0.00032 0.00030 2.06333 A25 1.00851 -0.00058 0.00000 0.00269 0.00267 1.01118 A26 1.69714 -0.00026 0.00000 -0.00690 -0.00690 1.69025 A27 2.45406 0.00043 0.00000 0.00517 0.00516 2.45921 A28 2.07676 -0.00023 0.00000 -0.00427 -0.00427 2.07249 A29 2.07448 0.00045 0.00000 0.00355 0.00353 2.07802 A30 1.98540 -0.00004 0.00000 0.00016 0.00017 1.98558 D1 0.76115 0.00029 0.00000 -0.00037 -0.00042 0.76073 D2 -2.02356 0.00010 0.00000 -0.00378 -0.00382 -2.02738 D3 3.09723 0.00042 0.00000 0.00388 0.00390 3.10113 D4 0.31252 0.00023 0.00000 0.00047 0.00050 0.31301 D5 -0.63969 0.00048 0.00000 0.01180 0.01180 -0.62789 D6 2.85879 0.00029 0.00000 0.00839 0.00839 2.86718 D7 -3.13050 -0.00030 0.00000 -0.00746 -0.00747 -3.13797 D8 1.06128 -0.00032 0.00000 -0.00626 -0.00627 1.05501 D9 -1.42773 -0.00042 0.00000 -0.00098 -0.00099 -1.42872 D10 1.43256 0.00026 0.00000 0.01317 0.01317 1.44573 D11 -0.65885 0.00024 0.00000 0.01437 0.01437 -0.64448 D12 3.13533 0.00014 0.00000 0.01964 0.01965 -3.12821 D13 -1.04813 0.00012 0.00000 0.00196 0.00197 -1.04616 D14 -3.13954 0.00010 0.00000 0.00316 0.00317 -3.13637 D15 0.65463 0.00000 0.00000 0.00844 0.00845 0.66309 D16 -0.75429 -0.00021 0.00000 -0.00567 -0.00565 -0.75994 D17 -3.09676 0.00012 0.00000 -0.00897 -0.00898 -3.10574 D18 0.62022 0.00024 0.00000 0.00963 0.00959 0.62981 D19 2.03124 -0.00009 0.00000 -0.00357 -0.00354 2.02770 D20 -0.31124 0.00024 0.00000 -0.00687 -0.00687 -0.31811 D21 -2.87743 0.00036 0.00000 0.01174 0.01170 -2.86574 D22 3.13561 0.00017 0.00000 0.00766 0.00766 -3.13991 D23 -1.06024 0.00009 0.00000 0.01470 0.01469 -1.04556 D24 1.44223 -0.00068 0.00000 -0.00498 -0.00499 1.43724 D25 -1.45372 0.00049 0.00000 0.01902 0.01903 -1.43469 D26 0.63361 0.00042 0.00000 0.02606 0.02605 0.65967 D27 3.13608 -0.00036 0.00000 0.00638 0.00638 -3.14072 D28 1.02989 0.00086 0.00000 0.02481 0.02483 1.05472 D29 3.11722 0.00079 0.00000 0.03185 0.03185 -3.13411 D30 -0.66349 0.00001 0.00000 0.01218 0.01218 -0.65131 D31 0.76681 0.00015 0.00000 -0.00554 -0.00555 0.76126 D32 -2.02650 0.00026 0.00000 0.00044 0.00043 -2.02607 D33 -0.62332 -0.00019 0.00000 -0.00031 -0.00031 -0.62363 D34 2.86656 -0.00008 0.00000 0.00568 0.00567 2.87223 D35 3.10277 0.00011 0.00000 -0.00413 -0.00411 3.09865 D36 0.30946 0.00022 0.00000 0.00185 0.00186 0.31132 D37 -0.76959 0.00048 0.00000 0.00858 0.00858 -0.76101 D38 0.62137 -0.00010 0.00000 0.00416 0.00416 0.62553 D39 -3.10979 0.00021 0.00000 0.00321 0.00320 -3.10659 D40 2.02405 0.00030 0.00000 0.00197 0.00198 2.02603 D41 -2.86817 -0.00028 0.00000 -0.00244 -0.00244 -2.87062 D42 -0.31615 0.00004 0.00000 -0.00339 -0.00340 -0.31955 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.033495 0.001800 NO RMS Displacement 0.008295 0.001200 NO Predicted change in Energy=-1.011468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.203038 2.371662 -0.593400 2 6 0 -4.829261 1.790807 0.611701 3 6 0 -3.874361 2.394264 1.421221 4 6 0 -3.518191 2.165882 -1.698611 5 6 0 -2.566665 2.766045 -0.883866 6 6 0 -2.198210 2.179966 0.321104 7 1 0 -5.917159 1.861212 -1.215735 8 1 0 -5.025284 0.742176 0.750986 9 1 0 -2.371195 3.815224 -1.020054 10 1 0 -2.150813 1.108388 0.381260 11 1 0 -1.482898 2.681546 0.949075 12 1 0 -5.254671 3.442512 -0.660621 13 1 0 -3.580466 1.904383 2.332931 14 1 0 -3.848065 3.466859 1.477463 15 1 0 -3.552224 1.093782 -1.757270 16 1 0 -3.814799 2.660298 -2.607000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389018 0.000000 3 C 2.413419 1.389718 0.000000 4 C 2.025475 2.682747 3.148391 0.000000 5 C 2.681487 2.882213 2.676138 1.389031 0.000000 6 C 3.146753 2.675504 2.016349 2.412840 1.389676 7 H 1.076025 2.127910 3.377973 2.465977 3.486355 8 H 2.119952 1.075849 2.122082 3.209174 3.579608 9 H 3.207061 3.578125 3.199759 2.120464 1.075887 10 H 3.444111 2.773605 2.388643 2.704419 2.126336 11 H 4.039146 3.479279 2.454495 3.379137 2.131047 12 H 1.074200 2.127889 2.708901 2.392190 2.780795 13 H 3.378536 2.129559 1.075906 4.040494 3.481097 14 H 2.706267 2.126368 1.074390 3.448015 2.776509 15 H 2.390138 2.780053 3.449323 1.074242 2.128526 16 H 2.462743 3.484994 4.037435 1.075915 2.130308 6 7 8 9 10 6 C 0.000000 7 H 4.036590 0.000000 8 H 3.200685 2.432216 0.000000 9 H 2.121956 4.053433 4.429943 0.000000 10 H 1.074311 4.159627 2.921197 3.056012 0.000000 11 H 1.075919 5.002202 4.043376 2.439624 1.800930 12 H 3.449603 1.802097 3.055662 2.929597 4.020894 13 H 2.456426 4.249121 2.437370 4.044275 2.546868 14 H 2.390666 3.756670 3.055734 2.922344 3.105594 15 H 2.707912 2.544627 2.929997 3.056887 2.556849 16 H 3.379033 2.644631 4.052226 2.436441 3.755924 11 12 13 14 15 11 H 0.000000 12 H 4.170906 0.000000 13 H 2.630367 3.759010 0.000000 14 H 2.547533 2.559402 1.801324 0.000000 15 H 3.758644 3.101209 4.169846 4.022750 0.000000 16 H 4.252515 2.544304 5.002923 4.163470 1.801376 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 -0.972407 1.212424 0.254710 2 6 0 -1.414300 0.007056 -0.275564 3 6 0 -0.981539 -1.200976 0.258005 4 6 0 0.987907 1.201251 -0.254792 5 6 0 1.414527 -0.009235 0.276366 6 6 0 0.967537 -1.211501 -0.258383 7 1 0 -1.295741 2.130458 -0.204091 8 1 0 -1.811123 0.008661 -1.275554 9 1 0 1.809280 -0.013117 1.277209 10 1 0 0.810780 -1.278630 -1.319074 11 1 0 1.287410 -2.134811 0.191929 12 1 0 -0.815369 1.287788 1.314693 13 1 0 -1.314369 -2.118611 -0.194481 14 1 0 -0.827881 -1.271580 1.319003 15 1 0 0.829288 1.278147 -1.314472 16 1 0 1.317373 2.117584 0.202787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908810 4.0282522 2.4683600 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 231.6934986643 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997926 0.000698 -0.000423 -0.064368 Ang= 7.38 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=4724635. 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) = -231.619318250 A.U. after 11 cycles NFock= 11 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 -0.000827172 0.000217821 0.001474710 2 6 -0.000358527 -0.000161471 -0.001497178 3 6 0.000798873 0.000669789 -0.000135233 4 6 0.000916936 -0.000374724 0.000202979 5 6 -0.001140217 0.000164604 -0.001040037 6 6 -0.000633330 -0.000776536 0.001099592 7 1 0.000284893 0.000144930 -0.000432553 8 1 0.000169691 -0.000054176 0.000091209 9 1 0.000046241 -0.000011577 0.000078882 10 1 0.000222766 -0.000013496 -0.000015251 11 1 0.000037791 0.000136051 -0.000061526 12 1 0.000039194 -0.000036061 0.000000123 13 1 0.000161148 -0.000014758 0.000064410 14 1 0.000100562 -0.000041681 0.000097424 15 1 0.000284927 0.000068167 0.000007622 16 1 -0.000103776 0.000083117 0.000064829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497178 RMS 0.000512876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147986 RMS 0.000337108 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11294 0.00803 0.01067 0.01567 0.02150 Eigenvalues --- 0.02278 0.02303 0.02633 0.03009 0.03201 Eigenvalues --- 0.03591 0.04780 0.05797 0.06327 0.06929 Eigenvalues --- 0.08263 0.08581 0.08901 0.09700 0.11725 Eigenvalues --- 0.11972 0.12552 0.13073 0.15058 0.15315 Eigenvalues --- 0.15480 0.18658 0.29947 0.36032 0.36034 Eigenvalues --- 0.36046 0.36057 0.36062 0.36075 0.36081 Eigenvalues --- 0.36152 0.36368 0.36431 0.44556 0.46246 Eigenvalues --- 0.47688 0.496951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 A16 D39 A1 D29 1 0.25270 0.24273 0.23204 0.22153 -0.20524 D4 A25 D21 D35 A10 1 0.19835 -0.19459 -0.19374 0.18337 -0.18113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03259 0.10926 -0.00183 -0.11294 2 R2 -0.65877 -0.00681 -0.00005 0.00803 3 R3 0.00173 0.00259 -0.00012 0.01067 4 R4 0.00143 0.00636 -0.00002 0.01567 5 R5 -0.03252 -0.13602 -0.00001 0.02150 6 R6 0.00000 -0.00373 -0.00001 0.02278 7 R7 0.65894 -0.15238 0.00002 0.02303 8 R8 -0.00172 -0.00097 0.00009 0.02633 9 R9 -0.00143 -0.00448 -0.00002 0.03009 10 R10 -0.03264 0.11105 -0.00014 0.03201 11 R11 -0.00143 0.00875 -0.00003 0.03591 12 R12 -0.00172 0.00533 0.00025 0.04780 13 R13 0.03258 -0.13391 -0.00005 0.05797 14 R14 0.00000 -0.00173 0.00022 0.06327 15 R15 0.00143 -0.00656 -0.00014 0.06929 16 R16 0.00172 -0.00242 0.00018 0.08263 17 A1 0.07339 0.22153 -0.00069 0.08581 18 A2 -0.00258 -0.08598 -0.00007 0.08901 19 A3 -0.01452 -0.02050 -0.00021 0.09700 20 A4 -0.01673 0.00293 0.00035 0.11725 21 A5 0.00875 0.00193 0.00005 0.11972 22 A6 -0.01561 -0.01924 0.00003 0.12552 23 A7 0.00001 -0.02650 -0.00030 0.13073 24 A8 0.00849 -0.00159 0.00005 0.15058 25 A9 -0.00851 0.01255 0.00018 0.15315 26 A10 -0.07338 -0.18113 0.00009 0.15480 27 A11 0.00283 0.11084 -0.00172 0.18658 28 A12 0.01461 0.04922 0.00001 0.29947 29 A13 0.01681 0.06438 0.00003 0.36032 30 A14 -0.00890 -0.09221 -0.00002 0.36034 31 A15 0.01571 -0.00709 0.00004 0.36046 32 A16 -0.07340 0.24273 -0.00002 0.36057 33 A17 -0.00861 0.03990 -0.00005 0.36062 34 A18 0.01698 0.00466 0.00004 0.36075 35 A19 0.01430 -0.03759 -0.00004 0.36081 36 A20 0.00235 -0.12811 -0.00013 0.36152 37 A21 0.01561 -0.01357 -0.00003 0.36368 38 A22 0.00000 -0.03467 -0.00001 0.36431 39 A23 -0.00848 0.00166 -0.00007 0.44556 40 A24 0.00851 0.01022 0.00074 0.46246 41 A25 0.07341 -0.19459 0.00130 0.47688 42 A26 0.00887 -0.02882 -0.00065 0.49695 43 A27 -0.01703 -0.02141 0.000001000.00000 44 A28 -0.01438 0.05380 0.000001000.00000 45 A29 -0.00284 0.05786 0.000001000.00000 46 A30 -0.01570 0.03932 0.000001000.00000 47 D1 0.06158 0.08478 0.000001000.00000 48 D2 0.06327 0.13104 0.000001000.00000 49 D3 0.05376 0.15209 0.000001000.00000 50 D4 0.05544 0.19835 0.000001000.00000 51 D5 -0.01101 -0.08356 0.000001000.00000 52 D6 -0.00932 -0.03730 0.000001000.00000 53 D7 0.00008 0.08291 0.000001000.00000 54 D8 0.03927 -0.04328 0.000001000.00000 55 D9 0.08804 -0.03647 0.000001000.00000 56 D10 -0.08784 -0.02799 0.000001000.00000 57 D11 -0.04865 -0.15418 0.000001000.00000 58 D12 0.00012 -0.14738 0.000001000.00000 59 D13 -0.03914 0.00870 0.000001000.00000 60 D14 0.00006 -0.11749 0.000001000.00000 61 D15 0.04883 -0.11069 0.000001000.00000 62 D16 0.06126 0.13867 0.000001000.00000 63 D17 0.05389 0.12815 0.000001000.00000 64 D18 -0.01093 -0.14461 0.000001000.00000 65 D19 0.06293 0.08954 0.000001000.00000 66 D20 0.05557 0.07902 0.000001000.00000 67 D21 -0.00926 -0.19374 0.000001000.00000 68 D22 -0.00002 0.07866 0.000001000.00000 69 D23 0.03922 -0.04699 0.000001000.00000 70 D24 0.08784 0.01469 0.000001000.00000 71 D25 -0.08800 0.02240 0.000001000.00000 72 D26 -0.04876 -0.10326 0.000001000.00000 73 D27 -0.00014 -0.04157 0.000001000.00000 74 D28 -0.03920 -0.07959 0.000001000.00000 75 D29 0.00004 -0.20524 0.000001000.00000 76 D30 0.04865 -0.14356 0.000001000.00000 77 D31 -0.06150 0.09458 0.000001000.00000 78 D32 -0.06328 0.16391 0.000001000.00000 79 D33 0.01113 -0.15399 0.000001000.00000 80 D34 0.00935 -0.08465 0.000001000.00000 81 D35 -0.05385 0.18337 0.000001000.00000 82 D36 -0.05563 0.25270 0.000001000.00000 83 D37 -0.06143 0.15528 0.000001000.00000 84 D38 0.01079 -0.05496 0.000001000.00000 85 D39 -0.05415 0.23204 0.000001000.00000 86 D40 -0.06302 0.08419 0.000001000.00000 87 D41 0.00921 -0.12606 0.000001000.00000 88 D42 -0.05573 0.16094 0.000001000.00000 RFO step: Lambda0=2.973251167D-05 Lambda=-3.48761334D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327092 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62486 -0.00055 0.00000 0.00095 0.00095 2.62581 R2 5.94650 -0.00036 0.00000 -0.00181 -0.00181 5.94469 R3 2.03339 -0.00001 0.00000 0.00000 0.00000 2.03340 R4 2.02994 -0.00004 0.00000 0.00010 0.00010 2.03004 R5 2.62619 0.00114 0.00000 -0.00069 -0.00069 2.62550 R6 2.03306 0.00003 0.00000 0.00000 0.00000 2.03306 R7 5.94960 -0.00048 0.00000 -0.00319 -0.00319 5.94641 R8 2.03317 0.00011 0.00000 0.00016 0.00016 2.03333 R9 2.03030 -0.00003 0.00000 -0.00023 -0.00023 2.03007 R10 2.62489 -0.00069 0.00000 0.00086 0.00086 2.62575 R11 2.03002 -0.00008 0.00000 0.00002 0.00002 2.03004 R12 2.03318 0.00001 0.00000 0.00012 0.00012 2.03331 R13 2.62611 0.00115 0.00000 -0.00069 -0.00069 2.62542 R14 2.03313 -0.00001 0.00000 -0.00005 -0.00005 2.03308 R15 2.03015 0.00002 0.00000 -0.00011 -0.00011 2.03005 R16 2.03319 0.00005 0.00000 0.00011 0.00011 2.03330 A1 1.00680 -0.00095 0.00000 0.00091 0.00091 1.00771 A2 2.07373 0.00067 0.00000 0.00298 0.00299 2.07671 A3 2.07613 -0.00011 0.00000 -0.00180 -0.00180 2.07433 A4 2.45422 0.00003 0.00000 -0.00071 -0.00071 2.45351 A5 1.69594 0.00023 0.00000 0.00049 0.00049 1.69642 A6 1.98757 -0.00020 0.00000 -0.00141 -0.00142 1.98616 A7 2.10446 -0.00017 0.00000 -0.00175 -0.00175 2.10271 A8 2.06110 0.00035 0.00000 0.00208 0.00208 2.06318 A9 2.06352 -0.00015 0.00000 -0.00025 -0.00025 2.06327 A10 1.01103 0.00036 0.00000 -0.00299 -0.00299 1.00804 A11 2.07555 -0.00021 0.00000 0.00215 0.00215 2.07770 A12 2.07238 0.00010 0.00000 0.00136 0.00135 2.07373 A13 2.45873 -0.00042 0.00000 -0.00162 -0.00162 2.45711 A14 1.69262 0.00024 0.00000 -0.00067 -0.00067 1.69195 A15 1.98615 0.00003 0.00000 0.00035 0.00034 1.98649 A16 1.00619 -0.00090 0.00000 0.00103 0.00103 1.00722 A17 1.69403 0.00024 0.00000 0.00211 0.00211 1.69614 A18 2.45296 0.00008 0.00000 -0.00022 -0.00022 2.45274 A19 2.07709 -0.00019 0.00000 -0.00261 -0.00261 2.07448 A20 2.07776 0.00055 0.00000 -0.00057 -0.00058 2.07718 A21 1.98644 -0.00013 0.00000 0.00012 0.00011 1.98655 A22 2.10366 -0.00021 0.00000 -0.00098 -0.00098 2.10268 A23 2.06185 0.00029 0.00000 0.00128 0.00128 2.06313 A24 2.06333 -0.00005 0.00000 -0.00007 -0.00007 2.06325 A25 1.01118 0.00036 0.00000 -0.00322 -0.00322 1.00796 A26 1.69025 0.00030 0.00000 0.00188 0.00188 1.69212 A27 2.45921 -0.00041 0.00000 -0.00254 -0.00255 2.45667 A28 2.07249 0.00007 0.00000 0.00129 0.00128 2.07378 A29 2.07802 -0.00026 0.00000 -0.00010 -0.00011 2.07791 A30 1.98558 0.00004 0.00000 0.00091 0.00091 1.98648 D1 0.76073 0.00001 0.00000 0.00311 0.00311 0.76384 D2 -2.02738 -0.00007 0.00000 0.00288 0.00288 -2.02450 D3 3.10113 -0.00033 0.00000 0.00137 0.00137 3.10250 D4 0.31301 -0.00041 0.00000 0.00114 0.00115 0.31416 D5 -0.62789 0.00026 0.00000 0.00048 0.00048 -0.62741 D6 2.86718 0.00018 0.00000 0.00026 0.00026 2.86744 D7 -3.13797 -0.00012 0.00000 -0.00103 -0.00103 -3.13900 D8 1.05501 0.00007 0.00000 -0.00205 -0.00205 1.05295 D9 -1.42872 0.00005 0.00000 -0.00374 -0.00373 -1.43246 D10 1.44573 -0.00012 0.00000 -0.00733 -0.00733 1.43840 D11 -0.64448 0.00007 0.00000 -0.00835 -0.00835 -0.65283 D12 -3.12821 0.00005 0.00000 -0.01004 -0.01003 -3.13824 D13 -1.04616 -0.00020 0.00000 -0.00371 -0.00371 -1.04988 D14 -3.13637 -0.00001 0.00000 -0.00474 -0.00474 -3.14111 D15 0.66309 -0.00003 0.00000 -0.00642 -0.00642 0.65667 D16 -0.75994 -0.00064 0.00000 -0.00201 -0.00201 -0.76194 D17 -3.10574 -0.00026 0.00000 0.00113 0.00113 -3.10461 D18 0.62981 -0.00014 0.00000 -0.00594 -0.00594 0.62387 D19 2.02770 -0.00046 0.00000 -0.00132 -0.00132 2.02638 D20 -0.31811 -0.00009 0.00000 0.00181 0.00182 -0.31629 D21 -2.86574 0.00004 0.00000 -0.00525 -0.00526 -2.87099 D22 -3.13991 -0.00014 0.00000 0.00016 0.00016 -3.13975 D23 -1.04556 -0.00032 0.00000 -0.00460 -0.00460 -1.05016 D24 1.43724 0.00003 0.00000 -0.00018 -0.00017 1.43707 D25 -1.43469 0.00013 0.00000 0.00102 0.00101 -1.43368 D26 0.65967 -0.00005 0.00000 -0.00374 -0.00375 0.65592 D27 -3.14072 0.00030 0.00000 0.00068 0.00068 -3.14004 D28 1.05472 -0.00003 0.00000 -0.00255 -0.00255 1.05216 D29 -3.13411 -0.00021 0.00000 -0.00731 -0.00731 -3.14143 D30 -0.65131 0.00014 0.00000 -0.00289 -0.00289 -0.65420 D31 0.76126 -0.00001 0.00000 0.00297 0.00297 0.76423 D32 -2.02607 -0.00010 0.00000 0.00225 0.00225 -2.02382 D33 -0.62363 0.00014 0.00000 -0.00257 -0.00257 -0.62619 D34 2.87223 0.00005 0.00000 -0.00329 -0.00328 2.86895 D35 3.09865 -0.00024 0.00000 0.00307 0.00307 3.10172 D36 0.31132 -0.00033 0.00000 0.00235 0.00235 0.31368 D37 -0.76101 -0.00061 0.00000 -0.00163 -0.00162 -0.76263 D38 0.62553 -0.00002 0.00000 -0.00220 -0.00220 0.62333 D39 -3.10659 -0.00027 0.00000 0.00190 0.00190 -3.10469 D40 2.02603 -0.00045 0.00000 -0.00064 -0.00064 2.02539 D41 -2.87062 0.00014 0.00000 -0.00121 -0.00121 -2.87183 D42 -0.31955 -0.00011 0.00000 0.00289 0.00288 -0.31667 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.011154 0.001800 NO RMS Displacement 0.003270 0.001200 NO Predicted change in Energy=-2.577682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.200765 2.374036 -0.594322 2 6 0 -4.828579 1.790145 0.610384 3 6 0 -3.876643 2.394603 1.422020 4 6 0 -3.521535 2.163262 -1.696011 5 6 0 -2.569156 2.765665 -0.883138 6 6 0 -2.197113 2.179099 0.320070 7 1 0 -5.913317 1.867114 -1.221327 8 1 0 -5.022338 0.740914 0.748312 9 1 0 -2.375287 3.815183 -1.018776 10 1 0 -2.148962 1.107641 0.380771 11 1 0 -1.482849 2.682402 0.947950 12 1 0 -5.253187 3.445186 -0.656839 13 1 0 -3.580497 1.905180 2.333347 14 1 0 -3.848537 3.467113 1.476671 15 1 0 -3.549291 1.090998 -1.755151 16 1 0 -3.819241 2.656463 -2.604777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389521 0.000000 3 C 2.412335 1.389354 0.000000 4 C 2.019396 2.677133 3.146704 0.000000 5 C 2.676220 2.878756 2.675998 1.389489 0.000000 6 C 3.145797 2.675851 2.020287 2.412245 1.389311 7 H 1.076027 2.130199 3.378398 2.456349 3.479250 8 H 2.121695 1.075850 2.121600 3.201593 3.574821 9 H 3.200061 3.574015 3.198375 2.121645 1.075858 10 H 3.445006 2.774686 2.392771 2.703945 2.126751 11 H 4.036904 3.479077 2.457198 3.378798 2.130699 12 H 1.074252 2.127277 2.705597 2.392034 2.777946 13 H 3.378808 2.130620 1.075990 4.038046 3.479802 14 H 2.704136 2.126771 1.074268 3.445703 2.774444 15 H 2.391878 2.778694 3.449778 1.074253 2.127342 16 H 2.455667 3.479444 4.035711 1.075979 2.130418 6 7 8 9 10 6 C 0.000000 7 H 4.035271 0.000000 8 H 3.199009 2.437550 0.000000 9 H 2.121562 4.043966 4.424998 0.000000 10 H 1.074255 4.160996 2.919908 3.056262 0.000000 11 H 1.075975 4.999950 4.041932 2.438780 1.801463 12 H 3.449191 1.801313 3.056277 2.924074 4.022060 13 H 2.458062 4.251965 2.438597 4.041951 2.549100 14 H 2.392469 3.755330 3.056219 2.918711 3.107516 15 H 2.705345 2.544788 2.925706 3.056423 2.554088 16 H 3.378447 2.631000 4.044747 2.437834 3.755287 11 12 13 14 15 11 H 0.000000 12 H 4.168049 0.000000 13 H 2.631259 3.756425 0.000000 14 H 2.547900 2.554484 1.801492 0.000000 15 H 3.756262 3.106727 4.168895 4.022455 0.000000 16 H 4.252207 2.544159 5.000649 4.161277 1.801505 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 -0.971896 1.209864 0.255588 2 6 0 -1.412382 0.004785 -0.277822 3 6 0 -0.981270 -1.202452 0.257926 4 6 0 0.981686 1.202694 -0.255707 5 6 0 1.412177 -0.005802 0.278046 6 6 0 0.971989 -1.209530 -0.258105 7 1 0 -1.292161 2.130193 -0.200768 8 1 0 -1.805600 0.005356 -1.279237 9 1 0 1.804276 -0.008344 1.279906 10 1 0 0.816865 -1.277988 -1.318894 11 1 0 1.292639 -2.131504 0.194519 12 1 0 -0.819342 1.282196 1.316490 13 1 0 -1.309661 -2.121732 -0.194664 14 1 0 -0.826283 -1.272277 1.318659 15 1 0 0.829481 1.276068 -1.316588 16 1 0 1.307962 2.120670 0.201016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907588 4.0348252 2.4722392 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 231.7686452603 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000053 0.000405 -0.001007 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321226 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043185 -0.000078953 0.000059370 2 6 -0.000016698 0.000075410 0.000093305 3 6 -0.000297165 0.000002640 -0.000087653 4 6 -0.000082736 0.000081299 0.000165293 5 6 0.000141716 -0.000070976 -0.000017538 6 6 0.000058420 0.000000441 -0.000208883 7 1 -0.000007954 0.000006958 0.000016993 8 1 0.000070570 -0.000004406 -0.000038105 9 1 -0.000040940 -0.000007715 0.000034815 10 1 0.000000468 0.000007842 0.000088220 11 1 -0.000031273 0.000065198 -0.000016268 12 1 0.000071617 0.000008161 -0.000041824 13 1 0.000044312 -0.000061565 -0.000056072 14 1 0.000084773 -0.000016778 0.000038726 15 1 -0.000026790 0.000002737 0.000009133 16 1 0.000074865 -0.000010293 -0.000039510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297165 RMS 0.000077938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189330 RMS 0.000048856 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11186 0.00678 0.01116 0.01586 0.02140 Eigenvalues --- 0.02287 0.02308 0.02578 0.03003 0.03169 Eigenvalues --- 0.03594 0.04827 0.05703 0.06253 0.06782 Eigenvalues --- 0.08097 0.08796 0.09057 0.09913 0.11634 Eigenvalues --- 0.11985 0.12527 0.13175 0.15056 0.15248 Eigenvalues --- 0.15438 0.18372 0.29981 0.36031 0.36034 Eigenvalues --- 0.36047 0.36057 0.36062 0.36076 0.36081 Eigenvalues --- 0.36160 0.36368 0.36436 0.44547 0.46398 Eigenvalues --- 0.47447 0.496901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 D36 A1 D12 1 0.24044 0.22697 0.22618 0.21617 -0.20333 D29 D11 A25 D21 A10 1 -0.19790 -0.19709 -0.19633 -0.19026 -0.18528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03247 0.10578 0.00020 -0.11186 2 R2 -0.65872 0.02564 -0.00005 0.00678 3 R3 0.00173 0.00202 0.00003 0.01116 4 R4 0.00143 0.00648 -0.00001 0.01586 5 R5 -0.03256 -0.13859 -0.00001 0.02140 6 R6 0.00000 -0.00444 0.00002 0.02287 7 R7 0.65882 -0.12300 -0.00001 0.02308 8 R8 -0.00172 -0.00065 0.00006 0.02578 9 R9 -0.00143 -0.00623 -0.00002 0.03003 10 R10 -0.03250 0.10800 0.00000 0.03169 11 R11 -0.00143 0.00757 0.00000 0.03594 12 R12 -0.00172 0.00580 -0.00002 0.04827 13 R13 0.03259 -0.13657 0.00011 0.05703 14 R14 0.00000 -0.00311 -0.00006 0.06253 15 R15 0.00143 -0.00712 0.00011 0.06782 16 R16 0.00172 -0.00121 0.00006 0.08097 17 A1 0.07331 0.21617 0.00002 0.08796 18 A2 -0.00241 -0.07185 0.00016 0.09057 19 A3 -0.01458 -0.01567 0.00012 0.09913 20 A4 -0.01709 -0.00553 0.00001 0.11634 21 A5 0.00905 0.00196 -0.00002 0.11985 22 A6 -0.01570 -0.02474 0.00000 0.12527 23 A7 0.00001 -0.01594 -0.00002 0.13175 24 A8 0.00839 0.00119 0.00000 0.15056 25 A9 -0.00842 0.00207 0.00000 0.15248 26 A10 -0.07324 -0.18528 -0.00002 0.15438 27 A11 0.00260 0.10987 0.00004 0.18372 28 A12 0.01437 0.05676 0.00010 0.29981 29 A13 0.01707 0.03470 -0.00001 0.36031 30 A14 -0.00895 -0.07685 -0.00001 0.36034 31 A15 0.01567 -0.00298 0.00000 0.36047 32 A16 -0.07333 0.24044 0.00000 0.36057 33 A17 -0.00901 0.03696 0.00000 0.36062 34 A18 0.01711 -0.00212 0.00001 0.36076 35 A19 0.01452 -0.03159 0.00001 0.36081 36 A20 0.00236 -0.13313 0.00000 0.36160 37 A21 0.01569 -0.00766 -0.00001 0.36368 38 A22 -0.00002 -0.01913 -0.00003 0.36436 39 A23 -0.00838 0.00001 -0.00002 0.44547 40 A24 0.00843 0.00329 -0.00021 0.46398 41 A25 0.07330 -0.19633 -0.00013 0.47447 42 A26 0.00896 -0.01877 -0.00012 0.49690 43 A27 -0.01712 -0.02810 0.000001000.00000 44 A28 -0.01434 0.06244 0.000001000.00000 45 A29 -0.00261 0.04572 0.000001000.00000 46 A30 -0.01566 0.04069 0.000001000.00000 47 D1 0.06172 0.09263 0.000001000.00000 48 D2 0.06343 0.13209 0.000001000.00000 49 D3 0.05392 0.14537 0.000001000.00000 50 D4 0.05564 0.18482 0.000001000.00000 51 D5 -0.01085 -0.06746 0.000001000.00000 52 D6 -0.00913 -0.02801 0.000001000.00000 53 D7 -0.00010 0.06507 0.000001000.00000 54 D8 0.03924 -0.06577 0.000001000.00000 55 D9 0.08788 -0.07202 0.000001000.00000 56 D10 -0.08790 -0.06625 0.000001000.00000 57 D11 -0.04856 -0.19709 0.000001000.00000 58 D12 0.00008 -0.20333 0.000001000.00000 59 D13 -0.03928 -0.00145 0.000001000.00000 60 D14 0.00006 -0.13229 0.000001000.00000 61 D15 0.04870 -0.13853 0.000001000.00000 62 D16 0.06172 0.12194 0.000001000.00000 63 D17 0.05402 0.14769 0.000001000.00000 64 D18 -0.01082 -0.15063 0.000001000.00000 65 D19 0.06332 0.08231 0.000001000.00000 66 D20 0.05563 0.10806 0.000001000.00000 67 D21 -0.00921 -0.19026 0.000001000.00000 68 D22 0.00013 0.07598 0.000001000.00000 69 D23 0.03932 -0.03812 0.000001000.00000 70 D24 0.08790 0.01966 0.000001000.00000 71 D25 -0.08788 0.02774 0.000001000.00000 72 D26 -0.04869 -0.08635 0.000001000.00000 73 D27 -0.00011 -0.02857 0.000001000.00000 74 D28 -0.03924 -0.08381 0.000001000.00000 75 D29 -0.00005 -0.19790 0.000001000.00000 76 D30 0.04853 -0.14012 0.000001000.00000 77 D31 -0.06167 0.09514 0.000001000.00000 78 D32 -0.06344 0.14423 0.000001000.00000 79 D33 0.01092 -0.14108 0.000001000.00000 80 D34 0.00915 -0.09199 0.000001000.00000 81 D35 -0.05388 0.17710 0.000001000.00000 82 D36 -0.05565 0.22618 0.000001000.00000 83 D37 -0.06180 0.14619 0.000001000.00000 84 D38 0.01076 -0.05894 0.000001000.00000 85 D39 -0.05410 0.22697 0.000001000.00000 86 D40 -0.06337 0.09645 0.000001000.00000 87 D41 0.00919 -0.10868 0.000001000.00000 88 D42 -0.05566 0.17723 0.000001000.00000 RFO step: Lambda0=3.487051814D-07 Lambda=-1.74979867D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136726 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62581 -0.00008 0.00000 -0.00054 -0.00054 2.62528 R2 5.94469 0.00008 0.00000 0.00170 0.00170 5.94639 R3 2.03340 -0.00001 0.00000 -0.00003 -0.00003 2.03336 R4 2.03004 0.00001 0.00000 0.00000 0.00000 2.03004 R5 2.62550 -0.00019 0.00000 -0.00004 -0.00004 2.62546 R6 2.03306 -0.00001 0.00000 -0.00003 -0.00003 2.03303 R7 5.94641 0.00000 0.00000 0.00070 0.00070 5.94711 R8 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03331 R9 2.03007 -0.00001 0.00000 -0.00001 -0.00001 2.03006 R10 2.62575 -0.00007 0.00000 -0.00053 -0.00053 2.62523 R11 2.03004 0.00000 0.00000 -0.00004 -0.00004 2.03001 R12 2.03331 0.00001 0.00000 -0.00002 -0.00002 2.03329 R13 2.62542 -0.00016 0.00000 0.00004 0.00004 2.62546 R14 2.03308 -0.00002 0.00000 -0.00005 -0.00005 2.03303 R15 2.03005 0.00000 0.00000 0.00001 0.00001 2.03006 R16 2.03330 0.00000 0.00000 0.00001 0.00001 2.03330 A1 1.00771 0.00008 0.00000 -0.00012 -0.00012 1.00759 A2 2.07671 -0.00007 0.00000 0.00005 0.00005 2.07677 A3 2.07433 0.00004 0.00000 0.00115 0.00115 2.07548 A4 2.45351 -0.00001 0.00000 0.00011 0.00011 2.45362 A5 1.69642 -0.00004 0.00000 -0.00140 -0.00140 1.69503 A6 1.98616 0.00003 0.00000 0.00025 0.00025 1.98641 A7 2.10271 0.00008 0.00000 0.00051 0.00051 2.10322 A8 2.06318 -0.00005 0.00000 -0.00033 -0.00033 2.06284 A9 2.06327 -0.00004 0.00000 -0.00022 -0.00022 2.06305 A10 1.00804 0.00001 0.00000 0.00064 0.00064 1.00868 A11 2.07770 -0.00004 0.00000 -0.00108 -0.00108 2.07661 A12 2.07373 0.00007 0.00000 0.00053 0.00052 2.07425 A13 2.45711 -0.00005 0.00000 -0.00120 -0.00120 2.45591 A14 1.69195 0.00002 0.00000 0.00132 0.00132 1.69327 A15 1.98649 0.00000 0.00000 0.00006 0.00006 1.98655 A16 1.00722 0.00010 0.00000 0.00023 0.00023 1.00745 A17 1.69614 -0.00004 0.00000 -0.00100 -0.00100 1.69515 A18 2.45274 0.00003 0.00000 0.00040 0.00040 2.45314 A19 2.07448 0.00003 0.00000 0.00076 0.00076 2.07524 A20 2.07718 -0.00008 0.00000 -0.00010 -0.00010 2.07708 A21 1.98655 0.00001 0.00000 0.00001 0.00000 1.98656 A22 2.10268 0.00006 0.00000 0.00075 0.00075 2.10342 A23 2.06313 -0.00004 0.00000 -0.00046 -0.00046 2.06267 A24 2.06325 -0.00003 0.00000 -0.00034 -0.00034 2.06291 A25 1.00796 0.00002 0.00000 0.00074 0.00074 1.00870 A26 1.69212 0.00000 0.00000 0.00077 0.00077 1.69290 A27 2.45667 -0.00002 0.00000 -0.00028 -0.00028 2.45639 A28 2.07378 0.00006 0.00000 0.00067 0.00067 2.07445 A29 2.07791 -0.00004 0.00000 -0.00118 -0.00118 2.07673 A30 1.98648 0.00000 0.00000 -0.00014 -0.00014 1.98634 D1 0.76384 -0.00002 0.00000 -0.00122 -0.00121 0.76262 D2 -2.02450 0.00002 0.00000 -0.00104 -0.00104 -2.02554 D3 3.10250 0.00001 0.00000 -0.00112 -0.00112 3.10138 D4 0.31416 0.00005 0.00000 -0.00095 -0.00095 0.31321 D5 -0.62741 0.00002 0.00000 0.00162 0.00162 -0.62578 D6 2.86744 0.00006 0.00000 0.00179 0.00179 2.86923 D7 -3.13900 -0.00001 0.00000 -0.00194 -0.00194 -3.14094 D8 1.05295 -0.00007 0.00000 -0.00207 -0.00207 1.05088 D9 -1.43246 -0.00004 0.00000 -0.00290 -0.00290 -1.43536 D10 1.43840 0.00001 0.00000 -0.00184 -0.00184 1.43656 D11 -0.65283 -0.00005 0.00000 -0.00197 -0.00197 -0.65480 D12 -3.13824 -0.00002 0.00000 -0.00280 -0.00280 -3.14104 D13 -1.04988 0.00005 0.00000 0.00039 0.00039 -1.04949 D14 -3.14111 -0.00001 0.00000 0.00025 0.00025 -3.14086 D15 0.65667 0.00002 0.00000 -0.00058 -0.00058 0.65609 D16 -0.76194 0.00004 0.00000 -0.00041 -0.00041 -0.76236 D17 -3.10461 0.00008 0.00000 0.00055 0.00055 -3.10407 D18 0.62387 0.00002 0.00000 0.00143 0.00143 0.62530 D19 2.02638 -0.00001 0.00000 -0.00061 -0.00061 2.02577 D20 -0.31629 0.00004 0.00000 0.00035 0.00035 -0.31594 D21 -2.87099 -0.00002 0.00000 0.00124 0.00124 -2.86976 D22 -3.13975 0.00000 0.00000 -0.00099 -0.00099 -3.14074 D23 -1.05016 0.00004 0.00000 0.00053 0.00053 -1.04963 D24 1.43707 0.00003 0.00000 -0.00089 -0.00089 1.43617 D25 -1.43368 -0.00002 0.00000 -0.00148 -0.00148 -1.43515 D26 0.65592 0.00002 0.00000 0.00004 0.00004 0.65596 D27 -3.14004 0.00000 0.00000 -0.00138 -0.00138 -3.14142 D28 1.05216 -0.00006 0.00000 -0.00061 -0.00061 1.05155 D29 -3.14143 -0.00002 0.00000 0.00091 0.00091 -3.14052 D30 -0.65420 -0.00004 0.00000 -0.00051 -0.00051 -0.65472 D31 0.76423 -0.00003 0.00000 -0.00165 -0.00165 0.76258 D32 -2.02382 0.00001 0.00000 -0.00140 -0.00140 -2.02522 D33 -0.62619 -0.00002 0.00000 0.00012 0.00012 -0.62607 D34 2.86895 0.00002 0.00000 0.00037 0.00037 2.86931 D35 3.10172 0.00004 0.00000 -0.00110 -0.00110 3.10062 D36 0.31368 0.00008 0.00000 -0.00085 -0.00085 0.31282 D37 -0.76263 0.00006 0.00000 0.00019 0.00019 -0.76244 D38 0.62333 0.00003 0.00000 0.00125 0.00125 0.62458 D39 -3.10469 0.00007 0.00000 0.00000 0.00000 -3.10469 D40 2.02539 0.00002 0.00000 -0.00008 -0.00008 2.02531 D41 -2.87183 -0.00001 0.00000 0.00098 0.00098 -2.87085 D42 -0.31667 0.00002 0.00000 -0.00027 -0.00027 -0.31693 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005107 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-7.010118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.201990 2.374263 -0.593608 2 6 0 -4.829271 1.790247 0.610546 3 6 0 -3.876450 2.393616 1.421921 4 6 0 -3.520808 2.163184 -1.696491 5 6 0 -2.568581 2.765302 -0.883704 6 6 0 -2.197250 2.180271 0.320495 7 1 0 -5.914508 1.867304 -1.220592 8 1 0 -5.023501 0.741081 0.748199 9 1 0 -2.374107 3.814547 -1.020393 10 1 0 -2.148454 1.108948 0.383148 11 1 0 -1.482779 2.685002 0.946999 12 1 0 -5.252748 3.445400 -0.657665 13 1 0 -3.580589 1.902477 2.332406 14 1 0 -3.847893 3.466015 1.478379 15 1 0 -3.550265 1.090954 -1.755080 16 1 0 -3.818104 2.656395 -2.605376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389238 0.000000 3 C 2.412424 1.389335 0.000000 4 C 2.021703 2.678354 3.147075 0.000000 5 C 2.678042 2.879971 2.676673 1.389210 0.000000 6 C 3.146694 2.676525 2.019498 2.412536 1.389332 7 H 1.076010 2.129963 3.378396 2.458420 3.480678 8 H 2.121223 1.075836 2.121438 3.202651 3.575921 9 H 3.202107 3.575693 3.200153 2.121092 1.075834 10 H 3.446616 2.775366 2.390689 2.705488 2.127188 11 H 4.037643 3.480345 2.457666 3.378446 2.129997 12 H 1.074250 2.127727 2.706497 2.392250 2.778197 13 H 3.378326 2.129931 1.075980 4.037766 3.480228 14 H 2.705297 2.127073 1.074264 3.447341 2.776162 15 H 2.392508 2.778678 3.449154 1.074234 2.127544 16 H 2.458037 3.480635 4.036283 1.075971 2.130100 6 7 8 9 10 6 C 0.000000 7 H 4.036199 0.000000 8 H 3.200296 2.436885 0.000000 9 H 2.121348 4.045525 4.426443 0.000000 10 H 1.074262 4.162961 2.921384 3.056323 0.000000 11 H 1.075978 5.000730 4.044139 2.437411 1.801387 12 H 3.448684 1.801444 3.056525 2.924793 4.022305 13 H 2.457353 4.251142 2.437324 4.043868 2.545645 14 H 2.391330 3.756490 3.056220 2.921880 3.105381 15 H 2.706524 2.545200 2.925618 3.056317 2.556837 16 H 3.378547 2.633477 4.045722 2.436927 3.756807 11 12 13 14 15 11 H 0.000000 12 H 4.167232 0.000000 13 H 2.632965 3.757293 0.000000 14 H 2.546785 2.556702 1.801517 0.000000 15 H 3.757223 3.105831 4.167377 4.023029 0.000000 16 H 4.251344 2.544467 5.000649 4.163343 1.801484 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 -0.975821 1.207762 0.256256 2 6 0 -1.413058 0.001854 -0.277216 3 6 0 -0.978389 -1.204661 0.257235 4 6 0 0.979835 1.204852 -0.256268 5 6 0 1.413055 -0.002505 0.277132 6 6 0 0.974497 -1.207678 -0.257159 7 1 0 -1.298261 2.127321 -0.200077 8 1 0 -1.806802 0.001999 -1.278409 9 1 0 1.806488 -0.003590 1.278445 10 1 0 0.818697 -1.278505 -1.317701 11 1 0 1.298471 -2.127896 0.196680 12 1 0 -0.820903 1.280841 1.316763 13 1 0 -1.304901 -2.123814 -0.196947 14 1 0 -0.823561 -1.275859 1.317896 15 1 0 0.825452 1.278323 -1.316808 16 1 0 1.304604 2.123443 0.200272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909640 4.0320309 2.4707279 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 231.7413328534 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000019 -0.000126 -0.001115 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321888 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 -0.000144954 -0.000029940 0.000224396 2 6 -0.000144267 0.000056493 -0.000379981 3 6 0.000223306 0.000217968 0.000010760 4 6 0.000226760 -0.000029557 0.000045182 5 6 -0.000279056 0.000009414 -0.000279175 6 6 -0.000086605 -0.000253679 0.000222759 7 1 0.000019761 0.000013951 -0.000020248 8 1 0.000057183 -0.000019484 -0.000026241 9 1 -0.000019046 0.000023419 0.000038259 10 1 0.000096346 0.000005372 -0.000043085 11 1 -0.000049619 0.000020196 0.000069867 12 1 0.000044346 -0.000024812 0.000046519 13 1 0.000067705 0.000009636 0.000003451 14 1 -0.000016715 -0.000009482 0.000060291 15 1 -0.000006520 0.000012552 0.000044645 16 1 0.000011376 -0.000002047 -0.000017398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379981 RMS 0.000121839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348644 RMS 0.000088146 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13019 0.00495 0.00986 0.01596 0.02158 Eigenvalues --- 0.02287 0.02359 0.02519 0.02986 0.03214 Eigenvalues --- 0.03608 0.04970 0.05279 0.06275 0.06575 Eigenvalues --- 0.08007 0.08749 0.09589 0.10324 0.11803 Eigenvalues --- 0.11995 0.12537 0.13220 0.15058 0.15329 Eigenvalues --- 0.15437 0.18986 0.29943 0.36031 0.36034 Eigenvalues --- 0.36047 0.36057 0.36062 0.36076 0.36084 Eigenvalues --- 0.36167 0.36369 0.36443 0.44554 0.46628 Eigenvalues --- 0.48130 0.498971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D36 A1 D21 D29 1 0.22581 0.22369 0.21527 -0.20437 -0.19922 D4 D39 A25 D32 A10 1 0.19910 0.19899 -0.19665 0.18095 -0.18059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 0.11828 -0.00045 -0.13019 2 R2 -0.65879 -0.00159 -0.00004 0.00495 3 R3 0.00173 0.00317 0.00001 0.00986 4 R4 0.00143 0.00767 -0.00001 0.01596 5 R5 -0.03255 -0.14758 0.00000 0.02158 6 R6 0.00000 -0.00389 0.00001 0.02287 7 R7 0.65883 -0.11124 0.00000 0.02359 8 R8 -0.00172 -0.00117 0.00003 0.02519 9 R9 -0.00143 -0.00537 -0.00001 0.02986 10 R10 -0.03256 0.11807 0.00002 0.03214 11 R11 -0.00143 0.00818 -0.00001 0.03608 12 R12 -0.00172 0.00445 0.00004 0.04970 13 R13 0.03255 -0.14473 0.00011 0.05279 14 R14 0.00000 -0.00364 -0.00002 0.06275 15 R15 0.00143 -0.00631 0.00002 0.06575 16 R16 0.00172 -0.00292 0.00003 0.08007 17 A1 0.07337 0.21527 -0.00003 0.08749 18 A2 -0.00243 -0.09807 0.00008 0.09589 19 A3 -0.01446 -0.03031 -0.00005 0.10324 20 A4 -0.01705 -0.00925 0.00013 0.11803 21 A5 0.00886 0.04469 -0.00001 0.11995 22 A6 -0.01566 -0.02358 -0.00003 0.12537 23 A7 -0.00003 -0.01516 -0.00007 0.13220 24 A8 0.00844 0.00230 -0.00002 0.15058 25 A9 -0.00842 0.00298 0.00011 0.15329 26 A10 -0.07333 -0.18059 -0.00007 0.15437 27 A11 0.00260 0.12468 -0.00039 0.18986 28 A12 0.01443 0.03171 0.00001 0.29943 29 A13 0.01701 0.09151 0.00000 0.36031 30 A14 -0.00891 -0.12769 0.00000 0.36034 31 A15 0.01567 -0.00161 0.00000 0.36047 32 A16 -0.07337 0.22581 -0.00001 0.36057 33 A17 -0.00887 0.05441 -0.00001 0.36062 34 A18 0.01706 -0.02833 0.00001 0.36076 35 A19 0.01448 -0.04198 -0.00002 0.36084 36 A20 0.00238 -0.11713 0.00004 0.36167 37 A21 0.01567 -0.00412 0.00001 0.36369 38 A22 0.00004 -0.03687 0.00000 0.36443 39 A23 -0.00845 0.00827 -0.00001 0.44554 40 A24 0.00843 0.01346 0.00005 0.46628 41 A25 0.07331 -0.19665 0.00050 0.48130 42 A26 0.00889 -0.06638 -0.00011 0.49897 43 A27 -0.01701 0.00299 0.000001000.00000 44 A28 -0.01440 0.03061 0.000001000.00000 45 A29 -0.00263 0.09047 0.000001000.00000 46 A30 -0.01567 0.03902 0.000001000.00000 47 D1 0.06166 0.11154 0.000001000.00000 48 D2 0.06337 0.14198 0.000001000.00000 49 D3 0.05392 0.16866 0.000001000.00000 50 D4 0.05564 0.19910 0.000001000.00000 51 D5 -0.01094 -0.11794 0.000001000.00000 52 D6 -0.00923 -0.08750 0.000001000.00000 53 D7 0.00000 0.14147 0.000001000.00000 54 D8 0.03924 0.01795 0.000001000.00000 55 D9 0.08791 0.06321 0.000001000.00000 56 D10 -0.08785 0.05249 0.000001000.00000 57 D11 -0.04861 -0.07103 0.000001000.00000 58 D12 0.00006 -0.02578 0.000001000.00000 59 D13 -0.03921 0.02872 0.000001000.00000 60 D14 0.00003 -0.09479 0.000001000.00000 61 D15 0.04869 -0.04954 0.000001000.00000 62 D16 0.06162 0.14589 0.000001000.00000 63 D17 0.05398 0.10810 0.000001000.00000 64 D18 -0.01085 -0.17379 0.000001000.00000 65 D19 0.06324 0.11531 0.000001000.00000 66 D20 0.05560 0.07752 0.000001000.00000 67 D21 -0.00923 -0.20437 0.000001000.00000 68 D22 0.00000 0.09751 0.000001000.00000 69 D23 0.03921 -0.03788 0.000001000.00000 70 D24 0.08783 0.01905 0.000001000.00000 71 D25 -0.08789 0.05261 0.000001000.00000 72 D26 -0.04868 -0.08279 0.000001000.00000 73 D27 -0.00006 -0.02585 0.000001000.00000 74 D28 -0.03923 -0.06383 0.000001000.00000 75 D29 -0.00002 -0.19922 0.000001000.00000 76 D30 0.04860 -0.14228 0.000001000.00000 77 D31 -0.06161 0.13625 0.000001000.00000 78 D32 -0.06335 0.18095 0.000001000.00000 79 D33 0.01097 -0.12219 0.000001000.00000 80 D34 0.00923 -0.07748 0.000001000.00000 81 D35 -0.05389 0.17899 0.000001000.00000 82 D36 -0.05564 0.22369 0.000001000.00000 83 D37 -0.06165 0.14029 0.000001000.00000 84 D38 0.01083 -0.10613 0.000001000.00000 85 D39 -0.05401 0.19899 0.000001000.00000 86 D40 -0.06325 0.09455 0.000001000.00000 87 D41 0.00923 -0.15186 0.000001000.00000 88 D42 -0.05561 0.15325 0.000001000.00000 RFO step: Lambda0=1.566926555D-06 Lambda=-2.45101251D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141647 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62528 -0.00020 0.00000 0.00010 0.00010 2.62538 R2 5.94639 -0.00010 0.00000 -0.00024 -0.00024 5.94615 R3 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R4 2.03004 -0.00003 0.00000 -0.00003 -0.00003 2.03001 R5 2.62546 0.00035 0.00000 -0.00011 -0.00010 2.62536 R6 2.03303 0.00001 0.00000 -0.00002 -0.00002 2.03302 R7 5.94711 -0.00012 0.00000 -0.00127 -0.00127 5.94584 R8 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R9 2.03006 -0.00001 0.00000 -0.00008 -0.00008 2.02999 R10 2.62523 -0.00017 0.00000 0.00029 0.00029 2.62552 R11 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R12 2.03329 0.00001 0.00000 0.00009 0.00009 2.03338 R13 2.62546 0.00032 0.00000 -0.00016 -0.00016 2.62530 R14 2.03303 0.00001 0.00000 0.00004 0.00004 2.03307 R15 2.03006 0.00000 0.00000 -0.00008 -0.00008 2.02998 R16 2.03330 0.00002 0.00000 0.00005 0.00005 2.03336 A1 1.00759 -0.00023 0.00000 0.00020 0.00020 1.00779 A2 2.07677 0.00017 0.00000 0.00112 0.00112 2.07788 A3 2.07548 -0.00008 0.00000 -0.00127 -0.00127 2.07421 A4 2.45362 0.00002 0.00000 0.00006 0.00006 2.45368 A5 1.69503 0.00004 0.00000 -0.00011 -0.00011 1.69492 A6 1.98641 -0.00003 0.00000 -0.00017 -0.00017 1.98624 A7 2.10322 -0.00002 0.00000 -0.00042 -0.00042 2.10280 A8 2.06284 0.00003 0.00000 0.00024 0.00024 2.06309 A9 2.06305 -0.00001 0.00000 -0.00002 -0.00002 2.06303 A10 1.00868 0.00004 0.00000 -0.00130 -0.00130 1.00738 A11 2.07661 -0.00003 0.00000 0.00076 0.00076 2.07737 A12 2.07425 0.00003 0.00000 0.00045 0.00045 2.07470 A13 2.45591 -0.00011 0.00000 -0.00161 -0.00160 2.45431 A14 1.69327 0.00010 0.00000 0.00093 0.00093 1.69419 A15 1.98655 -0.00001 0.00000 0.00006 0.00005 1.98661 A16 1.00745 -0.00023 0.00000 0.00050 0.00050 1.00795 A17 1.69515 0.00004 0.00000 -0.00002 -0.00001 1.69513 A18 2.45314 0.00003 0.00000 0.00064 0.00064 2.45378 A19 2.07524 -0.00004 0.00000 -0.00037 -0.00037 2.07487 A20 2.07708 0.00014 0.00000 -0.00024 -0.00024 2.07684 A21 1.98656 -0.00004 0.00000 -0.00018 -0.00018 1.98637 A22 2.10342 -0.00005 0.00000 -0.00015 -0.00015 2.10328 A23 2.06267 0.00005 0.00000 0.00025 0.00025 2.06292 A24 2.06291 0.00000 0.00000 -0.00012 -0.00012 2.06279 A25 1.00870 0.00006 0.00000 -0.00120 -0.00120 1.00749 A26 1.69290 0.00010 0.00000 0.00139 0.00139 1.69428 A27 2.45639 -0.00012 0.00000 -0.00179 -0.00179 2.45460 A28 2.07445 0.00001 0.00000 0.00036 0.00036 2.07481 A29 2.07673 -0.00004 0.00000 0.00012 0.00012 2.07685 A30 1.98634 0.00001 0.00000 0.00032 0.00032 1.98666 D1 0.76262 0.00002 0.00000 0.00113 0.00113 0.76376 D2 -2.02554 0.00001 0.00000 0.00176 0.00176 -2.02378 D3 3.10138 -0.00004 0.00000 0.00085 0.00085 3.10223 D4 0.31321 -0.00006 0.00000 0.00148 0.00148 0.31469 D5 -0.62578 0.00008 0.00000 0.00020 0.00020 -0.62559 D6 2.86923 0.00006 0.00000 0.00083 0.00083 2.87007 D7 -3.14094 0.00000 0.00000 -0.00092 -0.00092 3.14133 D8 1.05088 0.00006 0.00000 -0.00070 -0.00070 1.05018 D9 -1.43536 0.00006 0.00000 -0.00126 -0.00126 -1.43662 D10 1.43656 -0.00001 0.00000 -0.00295 -0.00295 1.43361 D11 -0.65480 0.00005 0.00000 -0.00274 -0.00274 -0.65754 D12 -3.14104 0.00005 0.00000 -0.00330 -0.00330 3.13885 D13 -1.04949 -0.00007 0.00000 -0.00241 -0.00241 -1.05191 D14 -3.14086 -0.00001 0.00000 -0.00220 -0.00220 3.14013 D15 0.65609 -0.00001 0.00000 -0.00276 -0.00276 0.65333 D16 -0.76236 -0.00015 0.00000 -0.00099 -0.00099 -0.76334 D17 -3.10407 -0.00004 0.00000 0.00139 0.00139 -3.10267 D18 0.62530 -0.00001 0.00000 -0.00094 -0.00094 0.62436 D19 2.02577 -0.00012 0.00000 -0.00157 -0.00157 2.02420 D20 -0.31594 -0.00001 0.00000 0.00081 0.00081 -0.31513 D21 -2.86976 0.00002 0.00000 -0.00152 -0.00152 -2.87128 D22 -3.14074 -0.00002 0.00000 0.00004 0.00004 -3.14071 D23 -1.04963 -0.00006 0.00000 -0.00051 -0.00051 -1.05014 D24 1.43617 0.00001 0.00000 0.00016 0.00016 1.43633 D25 -1.43515 0.00003 0.00000 0.00056 0.00056 -1.43459 D26 0.65596 0.00000 0.00000 0.00001 0.00001 0.65598 D27 -3.14142 0.00007 0.00000 0.00068 0.00068 -3.14074 D28 1.05155 0.00001 0.00000 -0.00018 -0.00018 1.05137 D29 -3.14052 -0.00002 0.00000 -0.00073 -0.00073 -3.14124 D30 -0.65472 0.00005 0.00000 -0.00006 -0.00006 -0.65477 D31 0.76258 0.00002 0.00000 0.00074 0.00074 0.76332 D32 -2.02522 0.00000 0.00000 0.00084 0.00084 -2.02438 D33 -0.62607 0.00008 0.00000 0.00014 0.00014 -0.62593 D34 2.86931 0.00007 0.00000 0.00025 0.00025 2.86956 D35 3.10062 -0.00002 0.00000 0.00167 0.00167 3.10229 D36 0.31282 -0.00004 0.00000 0.00177 0.00177 0.31459 D37 -0.76244 -0.00014 0.00000 -0.00039 -0.00039 -0.76283 D38 0.62458 0.00002 0.00000 0.00041 0.00041 0.62499 D39 -3.10469 -0.00002 0.00000 0.00197 0.00197 -3.10271 D40 2.02531 -0.00011 0.00000 -0.00042 -0.00042 2.02489 D41 -2.87085 0.00005 0.00000 0.00038 0.00038 -2.87047 D42 -0.31693 0.00001 0.00000 0.00194 0.00194 -0.31499 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.004780 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-4.422040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.201203 2.375330 -0.594071 2 6 0 -4.828999 1.790225 0.609778 3 6 0 -3.877241 2.393791 1.422159 4 6 0 -3.522050 2.162023 -1.695527 5 6 0 -2.569306 2.764860 -0.883615 6 6 0 -2.196739 2.180127 0.320251 7 1 0 -5.913371 1.869833 -1.222600 8 1 0 -5.021934 0.740659 0.746120 9 1 0 -2.375393 3.814215 -1.020416 10 1 0 -2.146922 1.108910 0.383206 11 1 0 -1.483358 2.686042 0.947092 12 1 0 -5.252123 3.446584 -0.655726 13 1 0 -3.579983 1.902172 2.331944 14 1 0 -3.848768 3.466125 1.479123 15 1 0 -3.550776 1.089731 -1.753534 16 1 0 -3.819134 2.654377 -2.605001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389293 0.000000 3 C 2.412135 1.389280 0.000000 4 C 2.019471 2.675964 3.146402 0.000000 5 C 2.676275 2.878602 2.676749 1.389365 0.000000 6 C 3.146568 2.676685 2.020876 2.412496 1.389249 7 H 1.075993 2.130683 3.378625 2.455087 3.478326 8 H 2.121415 1.075826 2.121366 3.198683 3.573348 9 H 3.199588 3.574109 3.199895 2.121400 1.075855 10 H 3.447828 2.776520 2.392561 2.705763 2.127303 11 H 4.036594 3.479883 2.458002 3.378505 2.130020 12 H 1.074234 2.126984 2.704862 2.392580 2.777443 13 H 3.378430 2.130359 1.075993 4.036261 3.479299 14 H 2.705004 2.127265 1.074223 3.447584 2.776928 15 H 2.391868 2.776651 3.448504 1.074244 2.127464 16 H 2.455976 3.478705 4.036000 1.076017 2.130128 6 7 8 9 10 6 C 0.000000 7 H 4.036090 0.000000 8 H 3.199243 2.438351 0.000000 9 H 2.121214 4.042127 4.423978 0.000000 10 H 1.074221 4.164583 2.921131 3.056310 0.000000 11 H 1.076008 4.999877 4.043071 2.437127 1.801564 12 H 3.448451 1.801316 3.056173 2.922966 4.023230 13 H 2.457138 4.252120 2.437862 4.042927 2.545684 14 H 2.392901 3.756334 3.056432 2.922276 3.107053 15 H 2.706098 2.544072 2.921375 3.056437 2.556723 16 H 3.378487 2.629138 4.042160 2.437319 3.756879 11 12 13 14 15 11 H 0.000000 12 H 4.165458 0.000000 13 H 2.632129 3.755986 0.000000 14 H 2.546910 2.554872 1.801526 0.000000 15 H 3.757101 3.107173 4.165579 4.023199 0.000000 16 H 4.251378 2.545727 4.999642 4.164118 1.801424 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 -0.977884 1.205109 0.256718 2 6 0 -1.412165 -0.001354 -0.278055 3 6 0 -0.976090 -1.207025 0.257009 4 6 0 0.975263 1.207161 -0.256577 5 6 0 1.412298 0.001347 0.277602 6 6 0 0.978363 -1.205334 -0.256848 7 1 0 -1.301083 2.124943 -0.198484 8 1 0 -1.803645 -0.001801 -1.280125 9 1 0 1.804803 0.001642 1.279302 10 1 0 0.824016 -1.277344 -1.317482 11 1 0 1.303544 -2.124423 0.198480 12 1 0 -0.825149 1.276637 1.317630 13 1 0 -1.298538 -2.127177 -0.198082 14 1 0 -0.822009 -1.278233 1.317738 15 1 0 0.821546 1.279378 -1.317311 16 1 0 1.297797 2.126951 0.199242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905641 4.0347119 2.4720960 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 231.7686447187 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000009 0.000184 -0.001280 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322139 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000087463 0.000010043 -0.000198205 2 6 0.000018716 0.000018923 0.000237296 3 6 -0.000172338 -0.000116672 -0.000018019 4 6 -0.000128351 0.000090628 0.000001096 5 6 0.000155628 -0.000029815 0.000089324 6 6 0.000079343 0.000089554 -0.000219781 7 1 -0.000073032 -0.000030491 0.000115209 8 1 0.000028890 -0.000017930 -0.000012413 9 1 -0.000042646 0.000001972 0.000013528 10 1 -0.000024376 -0.000005689 0.000027352 11 1 -0.000032954 -0.000013073 0.000030389 12 1 0.000043525 0.000025111 -0.000051590 13 1 -0.000023377 -0.000005592 -0.000005159 14 1 0.000036146 0.000007285 -0.000014126 15 1 -0.000000503 -0.000003590 0.000024328 16 1 0.000047865 -0.000020665 -0.000019229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237296 RMS 0.000079783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193814 RMS 0.000046544 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12435 0.00735 0.01021 0.01537 0.02074 Eigenvalues --- 0.02243 0.02355 0.02574 0.02984 0.03179 Eigenvalues --- 0.03619 0.04885 0.05082 0.06252 0.06558 Eigenvalues --- 0.08025 0.08713 0.09664 0.10493 0.11719 Eigenvalues --- 0.12001 0.12521 0.13358 0.15052 0.15218 Eigenvalues --- 0.15435 0.19136 0.29986 0.36031 0.36034 Eigenvalues --- 0.36046 0.36057 0.36062 0.36076 0.36085 Eigenvalues --- 0.36180 0.36370 0.36450 0.44559 0.46664 Eigenvalues --- 0.47942 0.499921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A25 A1 D36 D39 1 0.22453 -0.21235 0.21035 0.20869 0.20641 D4 A10 D35 D42 D21 1 0.20429 -0.19907 0.18998 0.18749 -0.17962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.12359 0.00022 -0.12435 2 R2 -0.65879 0.01254 0.00002 0.00735 3 R3 0.00173 0.00294 -0.00002 0.01021 4 R4 0.00143 0.00845 -0.00001 0.01537 5 R5 -0.03257 -0.14295 0.00001 0.02074 6 R6 0.00000 -0.00357 0.00001 0.02243 7 R7 0.65878 -0.10047 -0.00001 0.02355 8 R8 -0.00172 0.00010 0.00000 0.02574 9 R9 -0.00143 -0.00566 -0.00002 0.02984 10 R10 -0.03250 0.12206 0.00000 0.03179 11 R11 -0.00143 0.00758 0.00001 0.03619 12 R12 -0.00173 0.00616 0.00008 0.04885 13 R13 0.03254 -0.14132 0.00001 0.05082 14 R14 0.00000 -0.00356 0.00000 0.06252 15 R15 0.00143 -0.00687 0.00000 0.06558 16 R16 0.00172 -0.00037 -0.00004 0.08025 17 A1 0.07335 0.21035 0.00001 0.08713 18 A2 -0.00241 -0.07989 0.00001 0.09664 19 A3 -0.01447 -0.04398 0.00009 0.10493 20 A4 -0.01716 -0.00218 -0.00006 0.11719 21 A5 0.00899 0.04987 0.00000 0.12001 22 A6 -0.01570 -0.03455 0.00000 0.12521 23 A7 0.00000 -0.01217 0.00006 0.13358 24 A8 0.00841 0.00780 -0.00003 0.15052 25 A9 -0.00843 -0.00417 0.00004 0.15218 26 A10 -0.07330 -0.19907 0.00003 0.15435 27 A11 0.00247 0.13234 0.00019 0.19136 28 A12 0.01439 0.03018 0.00002 0.29986 29 A13 0.01711 0.06018 0.00000 0.36031 30 A14 -0.00895 -0.08949 -0.00001 0.36034 31 A15 0.01567 -0.00616 0.00000 0.36046 32 A16 -0.07331 0.22453 0.00000 0.36057 33 A17 -0.00895 0.05511 0.00000 0.36062 34 A18 0.01708 -0.01709 0.00000 0.36076 35 A19 0.01450 -0.03968 0.00001 0.36085 36 A20 0.00241 -0.13239 -0.00002 0.36180 37 A21 0.01569 -0.00117 -0.00001 0.36370 38 A22 0.00000 -0.01715 0.00001 0.36450 39 A23 -0.00842 0.00484 0.00004 0.44559 40 A24 0.00843 0.00595 0.00001 0.46664 41 A25 0.07327 -0.21235 -0.00027 0.47942 42 A26 0.00893 -0.02446 -0.00008 0.49992 43 A27 -0.01704 -0.01410 0.000001000.00000 44 A28 -0.01443 0.03926 0.000001000.00000 45 A29 -0.00247 0.06537 0.000001000.00000 46 A30 -0.01567 0.04075 0.000001000.00000 47 D1 0.06168 0.11780 0.000001000.00000 48 D2 0.06342 0.14537 0.000001000.00000 49 D3 0.05397 0.17672 0.000001000.00000 50 D4 0.05570 0.20429 0.000001000.00000 51 D5 -0.01088 -0.12493 0.000001000.00000 52 D6 -0.00915 -0.09736 0.000001000.00000 53 D7 -0.00004 0.10027 0.000001000.00000 54 D8 0.03923 -0.00949 0.000001000.00000 55 D9 0.08783 -0.02856 0.000001000.00000 56 D10 -0.08785 -0.00954 0.000001000.00000 57 D11 -0.04859 -0.11929 0.000001000.00000 58 D12 0.00001 -0.13836 0.000001000.00000 59 D13 -0.03925 -0.03094 0.000001000.00000 60 D14 0.00001 -0.14070 0.000001000.00000 61 D15 0.04862 -0.15977 0.000001000.00000 62 D16 0.06180 0.12495 0.000001000.00000 63 D17 0.05402 0.13046 0.000001000.00000 64 D18 -0.01080 -0.15443 0.000001000.00000 65 D19 0.06340 0.09976 0.000001000.00000 66 D20 0.05562 0.10527 0.000001000.00000 67 D21 -0.00920 -0.17962 0.000001000.00000 68 D22 0.00000 0.09282 0.000001000.00000 69 D23 0.03921 -0.03973 0.000001000.00000 70 D24 0.08783 0.04595 0.000001000.00000 71 D25 -0.08784 0.05451 0.000001000.00000 72 D26 -0.04863 -0.07804 0.000001000.00000 73 D27 -0.00001 0.00764 0.000001000.00000 74 D28 -0.03925 -0.04588 0.000001000.00000 75 D29 -0.00004 -0.17843 0.000001000.00000 76 D30 0.04858 -0.09275 0.000001000.00000 77 D31 -0.06167 0.12895 0.000001000.00000 78 D32 -0.06340 0.14766 0.000001000.00000 79 D33 0.01090 -0.12752 0.000001000.00000 80 D34 0.00918 -0.10881 0.000001000.00000 81 D35 -0.05392 0.18998 0.000001000.00000 82 D36 -0.05565 0.20869 0.000001000.00000 83 D37 -0.06175 0.13322 0.000001000.00000 84 D38 0.01083 -0.07326 0.000001000.00000 85 D39 -0.05397 0.20641 0.000001000.00000 86 D40 -0.06335 0.11430 0.000001000.00000 87 D41 0.00922 -0.09218 0.000001000.00000 88 D42 -0.05558 0.18749 0.000001000.00000 RFO step: Lambda0=3.717360570D-07 Lambda=-7.82364842D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047308 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62538 0.00009 0.00000 -0.00006 -0.00006 2.62533 R2 5.94615 0.00005 0.00000 0.00021 0.00021 5.94636 R3 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R4 2.03001 0.00003 0.00000 0.00001 0.00001 2.03002 R5 2.62536 -0.00019 0.00000 -0.00002 -0.00002 2.62534 R6 2.03302 0.00001 0.00000 0.00003 0.00003 2.03304 R7 5.94584 0.00007 0.00000 0.00040 0.00040 5.94624 R8 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R9 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R10 2.62552 0.00001 0.00000 -0.00020 -0.00020 2.62532 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R12 2.03338 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R13 2.62530 -0.00017 0.00000 0.00002 0.00002 2.62532 R14 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R15 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R16 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 1.00779 0.00012 0.00000 -0.00006 -0.00006 1.00773 A2 2.07788 -0.00010 0.00000 -0.00047 -0.00047 2.07741 A3 2.07421 0.00004 0.00000 0.00052 0.00052 2.07473 A4 2.45368 0.00002 0.00000 0.00019 0.00019 2.45386 A5 1.69492 -0.00005 0.00000 -0.00031 -0.00031 1.69461 A6 1.98624 0.00002 0.00000 0.00018 0.00018 1.98642 A7 2.10280 0.00002 0.00000 0.00024 0.00024 2.10305 A8 2.06309 -0.00002 0.00000 -0.00014 -0.00014 2.06295 A9 2.06303 -0.00001 0.00000 -0.00013 -0.00013 2.06289 A10 1.00738 0.00000 0.00000 0.00044 0.00044 1.00782 A11 2.07737 0.00000 0.00000 -0.00025 -0.00025 2.07712 A12 2.07470 0.00000 0.00000 -0.00002 -0.00002 2.07468 A13 2.45431 0.00004 0.00000 0.00021 0.00021 2.45452 A14 1.69419 -0.00004 0.00000 -0.00016 -0.00016 1.69403 A15 1.98661 0.00000 0.00000 0.00000 0.00000 1.98661 A16 1.00795 0.00011 0.00000 -0.00014 -0.00014 1.00781 A17 1.69513 -0.00005 0.00000 -0.00026 -0.00026 1.69487 A18 2.45378 0.00001 0.00000 0.00006 0.00006 2.45384 A19 2.07487 0.00001 0.00000 -0.00003 -0.00003 2.07484 A20 2.07684 -0.00007 0.00000 0.00023 0.00023 2.07707 A21 1.98637 0.00002 0.00000 0.00005 0.00005 1.98642 A22 2.10328 0.00004 0.00000 -0.00008 -0.00008 2.10320 A23 2.06292 -0.00004 0.00000 -0.00007 -0.00007 2.06285 A24 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A25 1.00749 -0.00002 0.00000 0.00038 0.00038 1.00787 A26 1.69428 -0.00002 0.00000 -0.00032 -0.00032 1.69396 A27 2.45460 0.00002 0.00000 0.00005 0.00005 2.45465 A28 2.07481 0.00002 0.00000 -0.00005 -0.00005 2.07476 A29 2.07685 0.00000 0.00000 0.00019 0.00019 2.07704 A30 1.98666 0.00000 0.00000 -0.00008 -0.00008 1.98658 D1 0.76376 -0.00002 0.00000 -0.00041 -0.00041 0.76335 D2 -2.02378 0.00000 0.00000 -0.00028 -0.00028 -2.02406 D3 3.10223 0.00006 0.00000 -0.00003 -0.00003 3.10219 D4 0.31469 0.00008 0.00000 0.00009 0.00009 0.31479 D5 -0.62559 -0.00001 0.00000 0.00045 0.00045 -0.62514 D6 2.87007 0.00002 0.00000 0.00057 0.00057 2.87064 D7 3.14133 0.00001 0.00000 0.00039 0.00039 -3.14147 D8 1.05018 -0.00004 0.00000 0.00032 0.00032 1.05050 D9 -1.43662 -0.00002 0.00000 0.00111 0.00111 -1.43551 D10 1.43361 0.00004 0.00000 0.00132 0.00132 1.43493 D11 -0.65754 0.00000 0.00000 0.00126 0.00126 -0.65629 D12 3.13885 0.00002 0.00000 0.00205 0.00205 3.14089 D13 -1.05191 0.00006 0.00000 0.00123 0.00123 -1.05068 D14 3.14013 0.00001 0.00000 0.00116 0.00116 3.14129 D15 0.65333 0.00003 0.00000 0.00195 0.00195 0.65528 D16 -0.76334 0.00008 0.00000 0.00025 0.00025 -0.76310 D17 -3.10267 0.00003 0.00000 -0.00016 -0.00016 -3.10283 D18 0.62436 0.00002 0.00000 0.00034 0.00034 0.62470 D19 2.02420 0.00005 0.00000 0.00012 0.00012 2.02432 D20 -0.31513 0.00000 0.00000 -0.00029 -0.00029 -0.31541 D21 -2.87128 -0.00001 0.00000 0.00021 0.00021 -2.87107 D22 -3.14071 0.00000 0.00000 -0.00034 -0.00034 -3.14105 D23 -1.05014 0.00002 0.00000 -0.00018 -0.00018 -1.05031 D24 1.43633 0.00000 0.00000 -0.00052 -0.00052 1.43582 D25 -1.43459 -0.00002 0.00000 -0.00035 -0.00035 -1.43494 D26 0.65598 0.00000 0.00000 -0.00019 -0.00019 0.65579 D27 -3.14074 -0.00002 0.00000 -0.00053 -0.00053 -3.14126 D28 1.05137 -0.00003 0.00000 -0.00033 -0.00033 1.05104 D29 -3.14124 -0.00001 0.00000 -0.00016 -0.00016 -3.14141 D30 -0.65477 -0.00003 0.00000 -0.00050 -0.00050 -0.65528 D31 0.76332 -0.00001 0.00000 -0.00015 -0.00015 0.76317 D32 -2.02438 0.00001 0.00000 0.00020 0.00020 -2.02418 D33 -0.62593 -0.00002 0.00000 0.00028 0.00028 -0.62565 D34 2.86956 0.00000 0.00000 0.00063 0.00063 2.87019 D35 3.10229 0.00005 0.00000 -0.00018 -0.00018 3.10211 D36 0.31459 0.00007 0.00000 0.00017 0.00017 0.31476 D37 -0.76283 0.00006 0.00000 -0.00006 -0.00006 -0.76289 D38 0.62499 0.00000 0.00000 -0.00020 -0.00020 0.62479 D39 -3.10271 0.00004 0.00000 -0.00011 -0.00011 -3.10283 D40 2.02489 0.00003 0.00000 -0.00043 -0.00043 2.02446 D41 -2.87047 -0.00003 0.00000 -0.00057 -0.00057 -2.87104 D42 -0.31499 0.00001 0.00000 -0.00048 -0.00048 -0.31547 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-2.053219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3161 1.5089 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1466 5.936 1.5529 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5089 1.3161 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1464 1.5529 5.936 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 1.3161 1.5089 -DE/DX = -0.0002 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7424 29.3588 111.3522 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 119.0539 121.8684 109.9749 -DE/DX = -0.0001 ! ! A3 A(2,1,12) 118.8434 121.8247 109.9687 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.5855 145.9732 108.3427 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.1117 95.252 109.4032 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.803 116.3065 107.7122 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4818 124.8139 124.8114 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.2061 119.6772 115.5069 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.2027 115.5013 119.6734 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7186 111.3436 29.3727 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0248 109.9775 121.8678 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8716 109.9718 121.8255 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6215 108.3446 145.9761 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0701 109.4039 95.2463 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8244 107.7127 116.3063 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7515 111.3522 29.3588 -DE/DX = 0.0001 ! ! A17 A(3,4,15) 97.1238 109.4032 95.252 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.5911 108.3427 145.9732 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8814 109.9687 121.8247 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9942 109.9749 121.8684 -DE/DX = -0.0001 ! ! A21 A(15,4,16) 113.8107 107.7122 116.3065 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5089 124.8114 124.8139 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1967 115.5069 119.6772 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.189 119.6734 115.5013 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7252 29.3727 111.3436 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0753 95.2463 109.4039 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6384 145.9761 108.3446 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8778 121.8255 109.9718 -DE/DX = 0.0 ! ! A29 A(5,6,11) 118.9945 121.8678 109.9775 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.827 116.3063 107.7127 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7599 26.8412 114.6443 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9539 -152.1074 -64.3023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7445 179.1293 -125.2487 -DE/DX = 0.0001 ! ! D4 D(7,1,2,8) 18.0306 0.1806 55.8047 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -35.8434 -1.0854 -6.7927 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4427 179.966 174.2608 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0151 179.9655 179.9985 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1707 23.5456 58.2338 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.3121 -135.104 -58.936 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.1398 135.0746 58.932 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.6745 -21.3453 -62.8326 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.8427 -179.995 179.9976 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2698 -23.5882 -58.2358 -DE/DX = 0.0001 ! ! D14 D(12,1,6,10) 179.916 179.9919 179.9996 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.4332 21.3422 62.8298 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7364 -114.6756 -26.8462 -DE/DX = 0.0001 ! ! D17 D(1,2,3,13) -177.7701 125.2189 -179.1159 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.7733 6.7588 1.113 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9781 64.3124 152.0596 -DE/DX = 0.0001 ! ! D20 D(8,2,3,13) -18.0556 -55.7931 -0.2102 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5122 -174.2533 -179.9813 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9493 179.9985 179.9655 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1683 -58.2358 -23.5882 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2959 58.932 135.0746 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.1962 -58.936 -135.104 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5848 62.8298 21.3422 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.951 179.9976 -179.995 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.239 58.2338 23.5456 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.98 179.9996 179.9919 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5158 -62.8326 -21.3453 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7349 114.6443 26.8412 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9884 -64.3023 -152.1074 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.863 -6.7927 -1.0854 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4137 174.2608 179.966 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7481 -125.2487 179.1293 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0248 55.8047 0.1806 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -43.7072 -26.8462 -114.6756 -DE/DX = 0.0001 ! ! D38 D(4,5,6,10) 35.8094 1.113 6.7588 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7724 -179.1159 125.2189 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 116.0176 152.0596 64.3124 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4658 -179.9813 -174.2533 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0476 -0.2102 -55.7931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.201203 2.375330 -0.594071 2 6 0 -4.828999 1.790225 0.609778 3 6 0 -3.877241 2.393791 1.422159 4 6 0 -3.522050 2.162023 -1.695527 5 6 0 -2.569306 2.764860 -0.883615 6 6 0 -2.196739 2.180127 0.320251 7 1 0 -5.913371 1.869833 -1.222600 8 1 0 -5.021934 0.740659 0.746120 9 1 0 -2.375393 3.814215 -1.020416 10 1 0 -2.146922 1.108910 0.383206 11 1 0 -1.483358 2.686042 0.947092 12 1 0 -5.252123 3.446584 -0.655726 13 1 0 -3.579983 1.902172 2.331944 14 1 0 -3.848768 3.466125 1.479123 15 1 0 -3.550776 1.089731 -1.753534 16 1 0 -3.819134 2.654377 -2.605001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389293 0.000000 3 C 2.412135 1.389280 0.000000 4 C 2.019471 2.675964 3.146402 0.000000 5 C 2.676275 2.878602 2.676749 1.389365 0.000000 6 C 3.146568 2.676685 2.020876 2.412496 1.389249 7 H 1.075993 2.130683 3.378625 2.455087 3.478326 8 H 2.121415 1.075826 2.121366 3.198683 3.573348 9 H 3.199588 3.574109 3.199895 2.121400 1.075855 10 H 3.447828 2.776520 2.392561 2.705763 2.127303 11 H 4.036594 3.479883 2.458002 3.378505 2.130020 12 H 1.074234 2.126984 2.704862 2.392580 2.777443 13 H 3.378430 2.130359 1.075993 4.036261 3.479299 14 H 2.705004 2.127265 1.074223 3.447584 2.776928 15 H 2.391868 2.776651 3.448504 1.074244 2.127464 16 H 2.455976 3.478705 4.036000 1.076017 2.130128 6 7 8 9 10 6 C 0.000000 7 H 4.036090 0.000000 8 H 3.199243 2.438351 0.000000 9 H 2.121214 4.042127 4.423978 0.000000 10 H 1.074221 4.164583 2.921131 3.056310 0.000000 11 H 1.076008 4.999877 4.043071 2.437127 1.801564 12 H 3.448451 1.801316 3.056173 2.922966 4.023230 13 H 2.457138 4.252120 2.437862 4.042927 2.545684 14 H 2.392901 3.756334 3.056432 2.922276 3.107053 15 H 2.706098 2.544072 2.921375 3.056437 2.556723 16 H 3.378487 2.629138 4.042160 2.437319 3.756879 11 12 13 14 15 11 H 0.000000 12 H 4.165458 0.000000 13 H 2.632129 3.755986 0.000000 14 H 2.546910 2.554872 1.801526 0.000000 15 H 3.757101 3.107173 4.165579 4.023199 0.000000 16 H 4.251378 2.545727 4.999642 4.164118 1.801424 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 -0.977884 1.205109 0.256718 2 6 0 -1.412165 -0.001354 -0.278055 3 6 0 -0.976090 -1.207025 0.257009 4 6 0 0.975263 1.207161 -0.256577 5 6 0 1.412298 0.001347 0.277602 6 6 0 0.978363 -1.205334 -0.256848 7 1 0 -1.301083 2.124943 -0.198484 8 1 0 -1.803645 -0.001801 -1.280125 9 1 0 1.804803 0.001642 1.279302 10 1 0 0.824016 -1.277344 -1.317482 11 1 0 1.303544 -2.124423 0.198480 12 1 0 -0.825149 1.276637 1.317630 13 1 0 -1.298538 -2.127177 -0.198082 14 1 0 -0.822009 -1.278233 1.317738 15 1 0 0.821546 1.279378 -1.317311 16 1 0 1.297797 2.126951 0.199242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905641 4.0347119 2.4720960 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03221 -0.95525 -0.87199 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63080 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52888 -0.50794 -0.50763 -0.50296 Alpha occ. eigenvalues -- -0.47895 -0.33717 -0.28097 Alpha virt. eigenvalues -- 0.14415 0.20687 0.28000 0.28798 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33097 0.34110 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53037 0.53978 Alpha virt. eigenvalues -- 0.57313 0.57349 0.88004 0.88850 0.89365 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98259 1.06966 1.07133 Alpha virt. eigenvalues -- 1.07486 1.09164 1.12133 1.14693 1.20031 Alpha virt. eigenvalues -- 1.26120 1.28944 1.29575 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34288 1.38378 1.40628 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45987 1.48856 1.61263 1.62756 1.67678 Alpha virt. eigenvalues -- 1.77729 1.95853 2.00074 2.28239 2.30839 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373448 0.438157 -0.112957 0.093634 -0.055904 -0.018456 2 C 0.438157 5.304016 0.438824 -0.055980 -0.052741 -0.055821 3 C -0.112957 0.438824 5.372958 -0.018464 -0.055785 0.092992 4 C 0.093634 -0.055980 -0.018464 5.373496 0.438169 -0.112826 5 C -0.055904 -0.052741 -0.055785 0.438169 5.303834 0.438717 6 C -0.018456 -0.055821 0.092992 -0.112826 0.438717 5.373103 7 H 0.387615 -0.044389 0.003383 -0.010652 0.001089 0.000187 8 H -0.042344 0.407676 -0.042337 0.000220 0.000010 0.000212 9 H 0.000220 0.000010 0.000214 -0.042362 0.407705 -0.042377 10 H 0.000461 -0.006404 -0.020990 0.000561 -0.049738 0.397106 11 H 0.000187 0.001082 -0.010494 0.003385 -0.044508 0.387642 12 H 0.397087 -0.049776 0.000550 -0.020993 -0.006376 0.000459 13 H 0.003386 -0.044458 0.387638 0.000187 0.001081 -0.010542 14 H 0.000560 -0.049750 0.397097 0.000461 -0.006389 -0.020956 15 H -0.021055 -0.006397 0.000460 0.397087 -0.049692 0.000558 16 H -0.010600 0.001091 0.000187 0.387613 -0.044481 0.003386 7 8 9 10 11 12 1 C 0.387615 -0.042344 0.000220 0.000461 0.000187 0.397087 2 C -0.044389 0.407676 0.000010 -0.006404 0.001082 -0.049776 3 C 0.003383 -0.042337 0.000214 -0.020990 -0.010494 0.000550 4 C -0.010652 0.000220 -0.042362 0.000561 0.003385 -0.020993 5 C 0.001089 0.000010 0.407705 -0.049738 -0.044508 -0.006376 6 C 0.000187 0.000212 -0.042377 0.397106 0.387642 0.000459 7 H 0.471701 -0.002371 -0.000016 -0.000011 0.000000 -0.024079 8 H -0.002371 0.468650 0.000004 0.000398 -0.000016 0.002275 9 H -0.000016 0.000004 0.468689 0.002274 -0.002380 0.000396 10 H -0.000011 0.000398 0.002274 0.474393 -0.024078 -0.000005 11 H 0.000000 -0.000016 -0.002380 -0.024078 0.471774 -0.000011 12 H -0.024079 0.002275 0.000396 -0.000005 -0.000011 0.474435 13 H -0.000062 -0.002373 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000396 0.000956 -0.000558 0.001859 15 H -0.000566 0.000398 0.002272 0.001853 -0.000042 0.000959 16 H -0.000296 -0.000016 -0.002380 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000560 -0.021055 -0.010600 2 C -0.044458 -0.049750 -0.006397 0.001091 3 C 0.387638 0.397097 0.000460 0.000187 4 C 0.000187 0.000461 0.397087 0.387613 5 C 0.001081 -0.006389 -0.049692 -0.044481 6 C -0.010542 -0.020956 0.000558 0.003386 7 H -0.000062 -0.000042 -0.000566 -0.000296 8 H -0.002373 0.002273 0.000398 -0.000016 9 H -0.000016 0.000396 0.002272 -0.002380 10 H -0.000562 0.000956 0.001853 -0.000042 11 H -0.000292 -0.000558 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000959 -0.000562 13 H 0.471698 -0.024073 -0.000011 0.000000 14 H -0.024073 0.474359 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474414 -0.024079 16 H 0.000000 -0.000011 -0.024079 0.471821 Mulliken charges: 1 1 C -0.433439 2 C -0.225139 3 C -0.433276 4 C -0.433536 5 C -0.224990 6 C -0.433384 7 H 0.218508 8 H 0.207343 9 H 0.207350 10 H 0.223828 11 H 0.218371 12 H 0.223823 13 H 0.218441 14 H 0.223820 15 H 0.223849 16 H 0.218431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008892 2 C -0.017796 3 C 0.008984 4 C 0.008744 5 C -0.017640 6 C 0.008815 Electronic spatial extent (au): = 569.8253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0007 Z= 0.0004 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3768 YY= -35.6406 ZZ= -36.8754 XY= -0.0093 XZ= 2.0224 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4125 YY= 3.3237 ZZ= 2.0889 XY= -0.0093 XZ= 2.0224 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0150 YYY= 0.0022 ZZZ= -0.0007 XYY= -0.0002 XXY= -0.0081 XXZ= 0.0098 XZZ= -0.0040 YZZ= 0.0010 YYZ= -0.0021 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5437 YYYY= -308.1989 ZZZZ= -86.5063 XXXY= -0.0620 XXXZ= 13.2275 YYYX= -0.0228 YYYZ= 0.0106 ZZZX= 2.6468 ZZZY= 0.0008 XXYY= -111.4807 XXZZ= -73.4391 YYZZ= -68.8265 XXYZ= 0.0069 YYXZ= 4.0205 ZZXY= -0.0024 N-N= 2.317686447187D+02 E-N=-1.001878330162D+03 KE= 2.312268201247D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|MM5713|22-Jan-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-5.2012025994,2.3753304481,-0.5940706819|C ,-4.8289990889,1.7902246206,0.6097777266|C,-3.8772414912,2.3937910764, 1.4221588881|C,-3.522049631,2.1620228971,-1.6955271689|C,-2.5693058328 ,2.7648602684,-0.8836153227|C,-2.1967393854,2.1801269584,0.3202513995| H,-5.913370621,1.8698332028,-1.2226004274|H,-5.0219337267,0.7406585904 ,0.7461204711|H,-2.3753926349,3.8142154887,-1.0204156036|H,-2.14692209 96,1.1089097038,0.3832060085|H,-1.4833581882,2.6860420291,0.9470922121 |H,-5.2521233988,3.446584467,-0.6557257578|H,-3.5799834097,1.902172301 1,2.3319438676|H,-3.8487679152,3.4661250799,1.4791234733|H,-3.55077603 27,1.08973058,-1.7535344691|H,-3.8191336146,2.6543768082,-2.6050005655 ||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193221|RMSD=5.448e-009|R MSF=7.978e-005|Dipole=-0.0000337,0.0001676,-0.000286|Quadrupole=-2.293 8588,1.8742866,0.4195722,0.5084506,3.1265045,-0.3281504|PG=C01 [X(C6H1 0)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 16:05:10 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\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2012025994,2.3753304481,-0.5940706819 C,0,-4.8289990889,1.7902246206,0.6097777266 C,0,-3.8772414912,2.3937910764,1.4221588881 C,0,-3.522049631,2.1620228971,-1.6955271689 C,0,-2.5693058328,2.7648602684,-0.8836153227 C,0,-2.1967393854,2.1801269584,0.3202513995 H,0,-5.913370621,1.8698332028,-1.2226004274 H,0,-5.0219337267,0.7406585904,0.7461204711 H,0,-2.3753926349,3.8142154887,-1.0204156036 H,0,-2.1469220996,1.1089097038,0.3832060085 H,0,-1.4833581882,2.6860420291,0.9470922121 H,0,-5.2521233988,3.446584467,-0.6557257578 H,0,-3.5799834097,1.9021723011,2.3319438676 H,0,-3.8487679152,3.4661250799,1.4791234733 H,0,-3.5507760327,1.08973058,-1.7535344691 H,0,-3.8191336146,2.6543768082,-2.6050005655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1464 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7424 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0539 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8434 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.5855 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.1117 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.803 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4818 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.2061 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.2027 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7186 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0248 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8716 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6215 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0701 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8244 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7515 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.1238 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.5911 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8814 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.9942 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8107 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.5089 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1967 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.189 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7252 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0753 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6384 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8778 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 118.9945 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.827 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7599 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9539 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7445 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0306 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8434 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4427 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9849 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1707 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.3121 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.1398 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.6745 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.8427 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2698 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.916 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.4332 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7364 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7701 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.7733 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9781 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0556 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5122 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.9493 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1683 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2959 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.1962 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5848 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -179.951 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.239 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -179.98 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5158 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7349 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9884 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.863 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4137 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7481 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0248 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7072 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8094 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7724 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 116.0176 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4658 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0476 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 -5.201203 2.375330 -0.594071 2 6 0 -4.828999 1.790225 0.609778 3 6 0 -3.877241 2.393791 1.422159 4 6 0 -3.522050 2.162023 -1.695527 5 6 0 -2.569306 2.764860 -0.883615 6 6 0 -2.196739 2.180127 0.320251 7 1 0 -5.913371 1.869833 -1.222600 8 1 0 -5.021934 0.740659 0.746120 9 1 0 -2.375393 3.814215 -1.020416 10 1 0 -2.146922 1.108910 0.383206 11 1 0 -1.483358 2.686042 0.947092 12 1 0 -5.252123 3.446584 -0.655726 13 1 0 -3.579983 1.902172 2.331944 14 1 0 -3.848768 3.466125 1.479123 15 1 0 -3.550776 1.089731 -1.753534 16 1 0 -3.819134 2.654377 -2.605001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389293 0.000000 3 C 2.412135 1.389280 0.000000 4 C 2.019471 2.675964 3.146402 0.000000 5 C 2.676275 2.878602 2.676749 1.389365 0.000000 6 C 3.146568 2.676685 2.020876 2.412496 1.389249 7 H 1.075993 2.130683 3.378625 2.455087 3.478326 8 H 2.121415 1.075826 2.121366 3.198683 3.573348 9 H 3.199588 3.574109 3.199895 2.121400 1.075855 10 H 3.447828 2.776520 2.392561 2.705763 2.127303 11 H 4.036594 3.479883 2.458002 3.378505 2.130020 12 H 1.074234 2.126984 2.704862 2.392580 2.777443 13 H 3.378430 2.130359 1.075993 4.036261 3.479299 14 H 2.705004 2.127265 1.074223 3.447584 2.776928 15 H 2.391868 2.776651 3.448504 1.074244 2.127464 16 H 2.455976 3.478705 4.036000 1.076017 2.130128 6 7 8 9 10 6 C 0.000000 7 H 4.036090 0.000000 8 H 3.199243 2.438351 0.000000 9 H 2.121214 4.042127 4.423978 0.000000 10 H 1.074221 4.164583 2.921131 3.056310 0.000000 11 H 1.076008 4.999877 4.043071 2.437127 1.801564 12 H 3.448451 1.801316 3.056173 2.922966 4.023230 13 H 2.457138 4.252120 2.437862 4.042927 2.545684 14 H 2.392901 3.756334 3.056432 2.922276 3.107053 15 H 2.706098 2.544072 2.921375 3.056437 2.556723 16 H 3.378487 2.629138 4.042160 2.437319 3.756879 11 12 13 14 15 11 H 0.000000 12 H 4.165458 0.000000 13 H 2.632129 3.755986 0.000000 14 H 2.546910 2.554872 1.801526 0.000000 15 H 3.757101 3.107173 4.165579 4.023199 0.000000 16 H 4.251378 2.545727 4.999642 4.164118 1.801424 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 -0.977884 1.205109 0.256718 2 6 0 -1.412165 -0.001354 -0.278055 3 6 0 -0.976090 -1.207025 0.257009 4 6 0 0.975263 1.207161 -0.256577 5 6 0 1.412298 0.001347 0.277602 6 6 0 0.978363 -1.205334 -0.256848 7 1 0 -1.301083 2.124943 -0.198484 8 1 0 -1.803645 -0.001801 -1.280125 9 1 0 1.804803 0.001642 1.279302 10 1 0 0.824016 -1.277344 -1.317482 11 1 0 1.303544 -2.124423 0.198480 12 1 0 -0.825149 1.276637 1.317630 13 1 0 -1.298538 -2.127177 -0.198082 14 1 0 -0.822009 -1.278233 1.317738 15 1 0 0.821546 1.279378 -1.317311 16 1 0 1.297797 2.126951 0.199242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905641 4.0347119 2.4720960 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 231.7686447187 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt1.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=4724635. 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) = -231.619322139 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -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=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.75D-08 7.16D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.85D-09 2.38D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-10 4.09D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.09D-12 5.61D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.86D-14 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 30 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= 1.45D+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=4700965. 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= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 7.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.64D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03221 -0.95525 -0.87199 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63080 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52888 -0.50794 -0.50763 -0.50296 Alpha occ. eigenvalues -- -0.47895 -0.33717 -0.28097 Alpha virt. eigenvalues -- 0.14415 0.20687 0.28000 0.28798 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33097 0.34110 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53037 0.53978 Alpha virt. eigenvalues -- 0.57313 0.57349 0.88004 0.88850 0.89365 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98259 1.06966 1.07133 Alpha virt. eigenvalues -- 1.07486 1.09164 1.12133 1.14693 1.20031 Alpha virt. eigenvalues -- 1.26120 1.28944 1.29575 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34288 1.38378 1.40628 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45987 1.48856 1.61263 1.62756 1.67678 Alpha virt. eigenvalues -- 1.77729 1.95853 2.00074 2.28239 2.30839 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373448 0.438157 -0.112957 0.093634 -0.055904 -0.018456 2 C 0.438157 5.304016 0.438824 -0.055980 -0.052741 -0.055821 3 C -0.112957 0.438824 5.372958 -0.018464 -0.055785 0.092992 4 C 0.093634 -0.055980 -0.018464 5.373496 0.438169 -0.112826 5 C -0.055904 -0.052741 -0.055785 0.438169 5.303834 0.438717 6 C -0.018456 -0.055821 0.092992 -0.112826 0.438717 5.373103 7 H 0.387615 -0.044389 0.003383 -0.010652 0.001089 0.000187 8 H -0.042344 0.407676 -0.042337 0.000220 0.000010 0.000212 9 H 0.000220 0.000010 0.000214 -0.042362 0.407705 -0.042377 10 H 0.000461 -0.006404 -0.020990 0.000561 -0.049738 0.397106 11 H 0.000187 0.001082 -0.010494 0.003385 -0.044508 0.387642 12 H 0.397087 -0.049776 0.000550 -0.020993 -0.006376 0.000459 13 H 0.003386 -0.044458 0.387638 0.000187 0.001081 -0.010542 14 H 0.000560 -0.049750 0.397097 0.000461 -0.006389 -0.020956 15 H -0.021055 -0.006397 0.000460 0.397087 -0.049692 0.000558 16 H -0.010600 0.001091 0.000187 0.387613 -0.044481 0.003386 7 8 9 10 11 12 1 C 0.387615 -0.042344 0.000220 0.000461 0.000187 0.397087 2 C -0.044389 0.407676 0.000010 -0.006404 0.001082 -0.049776 3 C 0.003383 -0.042337 0.000214 -0.020990 -0.010494 0.000550 4 C -0.010652 0.000220 -0.042362 0.000561 0.003385 -0.020993 5 C 0.001089 0.000010 0.407705 -0.049738 -0.044508 -0.006376 6 C 0.000187 0.000212 -0.042377 0.397106 0.387642 0.000459 7 H 0.471701 -0.002371 -0.000016 -0.000011 0.000000 -0.024079 8 H -0.002371 0.468650 0.000004 0.000398 -0.000016 0.002275 9 H -0.000016 0.000004 0.468689 0.002274 -0.002380 0.000396 10 H -0.000011 0.000398 0.002274 0.474393 -0.024078 -0.000005 11 H 0.000000 -0.000016 -0.002380 -0.024078 0.471774 -0.000011 12 H -0.024079 0.002275 0.000396 -0.000005 -0.000011 0.474435 13 H -0.000062 -0.002373 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000396 0.000956 -0.000558 0.001859 15 H -0.000566 0.000398 0.002272 0.001853 -0.000042 0.000959 16 H -0.000296 -0.000016 -0.002380 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000560 -0.021055 -0.010600 2 C -0.044458 -0.049750 -0.006397 0.001091 3 C 0.387638 0.397097 0.000460 0.000187 4 C 0.000187 0.000461 0.397087 0.387613 5 C 0.001081 -0.006389 -0.049692 -0.044481 6 C -0.010542 -0.020956 0.000558 0.003386 7 H -0.000062 -0.000042 -0.000566 -0.000296 8 H -0.002373 0.002273 0.000398 -0.000016 9 H -0.000016 0.000396 0.002272 -0.002380 10 H -0.000562 0.000956 0.001853 -0.000042 11 H -0.000292 -0.000558 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000959 -0.000562 13 H 0.471698 -0.024073 -0.000011 0.000000 14 H -0.024073 0.474359 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474414 -0.024079 16 H 0.000000 -0.000011 -0.024079 0.471821 Mulliken charges: 1 1 C -0.433439 2 C -0.225139 3 C -0.433276 4 C -0.433536 5 C -0.224990 6 C -0.433384 7 H 0.218508 8 H 0.207343 9 H 0.207350 10 H 0.223828 11 H 0.218371 12 H 0.223823 13 H 0.218441 14 H 0.223820 15 H 0.223849 16 H 0.218431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008892 2 C -0.017796 3 C 0.008984 4 C 0.008744 5 C -0.017640 6 C 0.008815 APT charges: 1 1 C 0.084408 2 C -0.212745 3 C 0.084268 4 C 0.084202 5 C -0.212503 6 C 0.084175 7 H 0.018037 8 H 0.027500 9 H 0.027427 10 H -0.009724 11 H 0.018077 12 H -0.009772 13 H 0.018141 14 H -0.009687 15 H -0.009757 16 H 0.017953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092673 2 C -0.185245 3 C 0.092722 4 C 0.092398 5 C -0.185076 6 C 0.092529 Electronic spatial extent (au): = 569.8253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0007 Z= 0.0004 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3768 YY= -35.6406 ZZ= -36.8754 XY= -0.0093 XZ= 2.0224 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4125 YY= 3.3237 ZZ= 2.0889 XY= -0.0093 XZ= 2.0224 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0150 YYY= 0.0022 ZZZ= -0.0007 XYY= -0.0002 XXY= -0.0081 XXZ= 0.0098 XZZ= -0.0040 YZZ= 0.0010 YYZ= -0.0021 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5436 YYYY= -308.1989 ZZZZ= -86.5063 XXXY= -0.0620 XXXZ= 13.2275 YYYX= -0.0228 YYYZ= 0.0106 ZZZX= 2.6468 ZZZY= 0.0008 XXYY= -111.4807 XXZZ= -73.4391 YYZZ= -68.8265 XXYZ= 0.0069 YYXZ= 4.0205 ZZXY= -0.0024 N-N= 2.317686447187D+02 E-N=-1.001878330608D+03 KE= 2.312268202626D+02 Exact polarizability: 64.149 -0.008 70.937 5.800 0.005 49.769 Approx polarizability: 63.853 -0.007 69.184 7.394 0.006 45.883 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 --- -817.8050 -5.4413 -3.0303 -0.0006 0.0003 0.0004 Low frequencies --- 6.3287 209.6031 396.2740 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0515193 2.5582889 0.4526079 Diagonal vibrational hyperpolarizability: 0.0151240 0.1591424 0.0055201 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 -- -817.8050 209.6031 396.2740 Red. masses -- 9.8896 2.2189 6.7740 Frc consts -- 3.8970 0.0574 0.6267 IR Inten -- 5.8493 1.5822 0.0001 Raman Activ -- 0.0022 0.0000 16.9313 Depolar (P) -- 0.2794 0.7493 0.3854 Depolar (U) -- 0.4367 0.8567 0.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 6 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 8 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.25 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 10 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 13 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 14 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.3054 422.0674 497.1317 Red. masses -- 4.3759 1.9977 1.8037 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0000 6.3593 0.0000 Raman Activ -- 17.2123 0.0003 3.8857 Depolar (P) -- 0.7500 0.7308 0.5413 Depolar (U) -- 0.8571 0.8445 0.7024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 6 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 9 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 10 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.03 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 14 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0687 574.8278 876.2930 Red. masses -- 1.5773 2.6355 1.5819 Frc consts -- 0.2592 0.5131 0.7157 IR Inten -- 1.2976 0.0001 156.6795 Raman Activ -- 0.0002 36.2444 0.8731 Depolar (P) -- 0.7498 0.7496 0.7229 Depolar (U) -- 0.8570 0.8569 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.01 0.00 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.11 0.00 0.00 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.01 0.00 4 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.18 0.00 -0.03 6 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.24 -0.03 0.06 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.18 0.00 0.12 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.44 0.00 0.22 10 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.18 -0.05 -0.04 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.44 -0.02 0.16 12 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.09 -0.01 -0.02 13 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.25 0.03 0.06 14 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.09 0.01 -0.02 15 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.17 0.05 -0.04 16 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.44 0.02 0.16 10 11 12 A A A Frequencies -- 876.7876 905.4622 909.6445 Red. masses -- 1.4085 1.1817 1.1449 Frc consts -- 0.6380 0.5708 0.5581 IR Inten -- 15.3660 30.1416 0.0115 Raman Activ -- 8.8572 0.0009 0.7371 Depolar (P) -- 0.7223 0.4138 0.7500 Depolar (U) -- 0.8388 0.5854 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 2 6 0.15 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 -0.02 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 6 -0.01 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 5 6 -0.06 0.00 0.04 0.00 0.06 0.00 0.00 -0.02 0.00 6 6 -0.01 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.39 0.01 0.18 0.42 0.02 -0.16 -0.21 0.11 0.26 8 1 -0.49 0.00 0.20 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 0.31 0.00 -0.10 0.00 0.11 0.00 0.00 0.06 0.00 10 1 -0.09 0.05 0.03 0.18 0.03 -0.05 -0.29 0.19 0.07 11 1 0.20 -0.02 -0.12 0.42 0.02 -0.17 0.20 -0.11 -0.25 12 1 0.17 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 1 -0.40 -0.01 0.18 -0.42 0.02 0.16 0.21 0.11 -0.26 14 1 0.17 0.06 -0.04 -0.18 0.03 0.05 -0.28 -0.20 0.07 15 1 -0.09 -0.05 0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 0.19 0.03 -0.12 -0.42 0.02 0.17 -0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1415 1087.1339 1097.0459 Red. masses -- 1.2972 1.9470 1.2731 Frc consts -- 0.7938 1.3558 0.9027 IR Inten -- 3.4905 0.0004 38.2909 Raman Activ -- 0.0002 36.4365 0.0004 Depolar (P) -- 0.2624 0.1282 0.3401 Depolar (U) -- 0.4158 0.2273 0.5076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 7 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 9 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 10 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.25 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 13 1 -0.01 -0.15 0.22 -0.14 -0.22 0.28 0.12 0.14 -0.20 14 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3832 1135.2455 1137.3356 Red. masses -- 1.0524 1.7028 1.0262 Frc consts -- 0.7603 1.2930 0.7821 IR Inten -- 0.0002 4.2888 2.7841 Raman Activ -- 3.5604 0.0000 0.0001 Depolar (P) -- 0.7500 0.6938 0.6627 Depolar (U) -- 0.8571 0.8192 0.7971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.02 -0.01 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.32 -0.27 -0.10 -0.23 -0.12 -0.05 8 1 0.00 0.26 0.00 0.32 0.00 -0.06 -0.01 0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 10 1 -0.22 -0.25 0.02 0.05 0.02 -0.04 0.35 0.18 -0.08 11 1 0.25 0.16 0.10 -0.32 -0.27 -0.10 -0.23 -0.12 -0.05 12 1 0.23 0.25 -0.02 0.05 0.02 -0.04 0.35 0.18 -0.07 13 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 14 1 -0.23 0.25 0.02 0.03 -0.02 -0.04 -0.35 0.18 0.08 15 1 0.23 -0.25 -0.02 0.03 -0.02 -0.04 -0.35 0.18 0.08 16 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9630 1221.9562 1247.4309 Red. masses -- 1.2569 1.1712 1.2331 Frc consts -- 1.0050 1.0303 1.1305 IR Inten -- 0.0000 0.0001 0.0019 Raman Activ -- 20.9999 12.6657 7.7063 Depolar (P) -- 0.6651 0.0864 0.7500 Depolar (U) -- 0.7989 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.06 0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.02 0.02 4 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.06 -0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.02 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 8 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 9 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 10 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.34 0.05 -0.05 11 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.35 0.06 -0.09 12 1 -0.16 -0.01 0.01 -0.44 0.03 0.12 -0.32 -0.05 0.05 13 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.35 -0.06 -0.09 14 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.34 -0.05 -0.05 15 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.2158 1367.7457 1391.5452 Red. masses -- 1.3422 1.4595 1.8717 Frc consts -- 1.2699 1.6086 2.1354 IR Inten -- 6.1984 2.9343 0.0000 Raman Activ -- 0.0029 0.0003 23.8904 Depolar (P) -- 0.7345 0.2917 0.2108 Depolar (U) -- 0.8469 0.4516 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 4 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.39 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 14 1 -0.39 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 15 1 -0.41 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 16 1 -0.24 -0.03 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.7695 1414.4192 1575.1367 Red. masses -- 1.3658 1.9615 1.4010 Frc consts -- 1.6039 2.3120 2.0480 IR Inten -- 0.0005 1.1731 4.9007 Raman Activ -- 26.0931 0.0118 0.0002 Depolar (P) -- 0.7500 0.7344 0.5799 Depolar (U) -- 0.8571 0.8469 0.7341 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.00 -0.61 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 10 1 -0.08 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 11 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 13 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 14 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 15 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9090 1677.6678 1679.4288 Red. masses -- 1.2444 1.4317 1.2231 Frc consts -- 1.8909 2.3742 2.0326 IR Inten -- 0.0000 0.2020 11.5274 Raman Activ -- 18.3122 0.0010 0.0015 Depolar (P) -- 0.7500 0.6207 0.7485 Depolar (U) -- 0.8571 0.7660 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 6 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.08 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.33 12 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 -0.07 0.33 -0.05 13 1 -0.07 0.19 -0.29 -0.01 -0.08 0.30 0.07 -0.15 0.31 14 1 0.08 0.26 0.01 -0.11 -0.35 -0.03 -0.07 -0.32 -0.04 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6884 1731.8768 3299.1746 Red. masses -- 1.2185 2.5150 1.0604 Frc consts -- 2.0279 4.4445 6.8004 IR Inten -- 0.0009 0.0000 18.8315 Raman Activ -- 18.7525 3.3141 0.4146 Depolar (P) -- 0.7470 0.7500 0.6399 Depolar (U) -- 0.8552 0.8571 0.7804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.02 0.12 0.03 0.01 -0.03 -0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 6 6 -0.01 -0.05 -0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.34 -0.18 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.27 10 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 11 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.10 0.30 -0.15 12 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.27 13 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.10 -0.29 -0.15 14 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.22 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.29 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.12 -0.36 -0.18 34 35 36 A A A Frequencies -- 3299.6696 3304.0064 3306.0467 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7926 6.8392 6.8074 IR Inten -- 0.1369 0.0194 42.2002 Raman Activ -- 48.4335 149.6845 0.0268 Depolar (P) -- 0.7499 0.2671 0.4727 Depolar (U) -- 0.8571 0.4216 0.6420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.10 0.29 -0.15 0.11 -0.31 0.16 0.11 -0.31 0.16 8 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 9 1 -0.01 0.00 -0.02 0.14 0.00 0.35 0.00 0.00 -0.01 10 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 -0.06 -0.02 -0.33 11 1 0.12 -0.35 0.18 -0.10 0.28 -0.15 0.11 -0.31 0.16 12 1 0.05 0.01 0.29 -0.04 -0.01 -0.24 -0.06 -0.02 -0.34 13 1 0.12 0.34 0.18 0.10 0.30 0.15 -0.11 -0.32 -0.17 14 1 -0.06 0.01 -0.34 -0.04 0.01 -0.23 0.06 -0.02 0.34 15 1 0.05 -0.01 0.30 0.04 -0.01 0.23 0.05 -0.01 0.33 16 1 -0.10 -0.30 -0.16 -0.10 -0.29 -0.15 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.9850 3319.5674 3372.4900 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0512 7.0359 7.4692 IR Inten -- 26.4718 0.0547 6.1873 Raman Activ -- 0.7238 318.8643 0.0545 Depolar (P) -- 0.1231 0.1419 0.6365 Depolar (U) -- 0.2192 0.2485 0.7779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 5 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 0.22 0.00 0.55 0.22 0.00 0.55 0.00 0.00 0.00 9 1 0.24 0.00 0.60 -0.20 0.00 -0.49 0.00 0.00 0.00 10 1 -0.04 -0.01 -0.23 0.04 0.01 0.25 0.06 0.03 0.36 11 1 0.03 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 1 -0.03 -0.01 -0.20 -0.04 -0.02 -0.27 0.06 0.03 0.36 13 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 14 1 -0.03 0.01 -0.20 -0.04 0.02 -0.27 -0.06 0.03 -0.35 15 1 -0.04 0.01 -0.23 0.04 -0.01 0.25 -0.06 0.03 -0.37 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 40 41 42 A A A Frequencies -- 3378.1281 3378.4858 3383.0126 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0116 0.0198 43.2857 Raman Activ -- 124.4978 93.1065 0.0670 Depolar (P) -- 0.6450 0.7494 0.6954 Depolar (U) -- 0.7842 0.8568 0.8204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 5 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.09 -0.26 0.12 -0.10 0.30 -0.14 -0.09 0.27 -0.13 8 1 0.06 0.00 0.16 -0.01 0.00 -0.01 -0.07 0.00 -0.16 9 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 10 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.37 11 1 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 12 1 0.05 0.03 0.31 -0.06 -0.03 -0.40 -0.06 -0.03 -0.36 13 1 0.10 0.30 0.15 0.09 0.26 0.12 -0.09 -0.28 -0.13 14 1 0.06 -0.03 0.37 0.05 -0.02 0.35 -0.06 0.03 -0.38 15 1 -0.06 0.03 -0.37 -0.05 0.02 -0.36 -0.05 0.03 -0.35 16 1 -0.10 -0.30 -0.14 -0.09 -0.26 -0.13 -0.09 -0.26 -0.12 ------------------- - 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 -- 393.14149 447.30361 730.04494 X 0.99990 -0.00062 0.01380 Y 0.00062 1.00000 0.00002 Z -0.01380 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11864 Rotational constants (GHZ): 4.59056 4.03471 2.47210 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.5 (Joules/Mol) 95.77283 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 570.15 603.29 607.26 715.26 (Kelvin) 759.77 827.05 1260.79 1261.50 1302.76 1308.77 1466.32 1564.14 1578.40 1593.28 1633.36 1636.37 1676.12 1758.12 1794.77 1823.24 1967.88 2002.12 2031.22 2035.03 2266.27 2310.54 2413.79 2416.32 2418.13 2491.78 4746.77 4747.48 4753.72 4756.66 4772.40 4776.11 4852.25 4860.37 4860.88 4867.39 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812005D-57 -57.090441 -131.455599 Total V=0 0.129255D+14 13.111448 30.190224 Vib (Bot) 0.216603D-69 -69.664335 -160.408060 Vib (Bot) 1 0.947733D+00 -0.023314 -0.053682 Vib (Bot) 2 0.451004D+00 -0.345820 -0.796279 Vib (Bot) 3 0.418985D+00 -0.377802 -0.869921 Vib (Bot) 4 0.415364D+00 -0.381571 -0.878600 Vib (Bot) 5 0.331443D+00 -0.479591 -1.104298 Vib (Bot) 6 0.303401D+00 -0.517983 -1.192700 Vib (Bot) 7 0.266464D+00 -0.574362 -1.322517 Vib (V=0) 0.344789D+01 0.537554 1.237763 Vib (V=0) 1 0.157154D+01 0.196326 0.452056 Vib (V=0) 2 0.117335D+01 0.069429 0.159866 Vib (V=0) 3 0.115234D+01 0.061581 0.141795 Vib (V=0) 4 0.115002D+01 0.060706 0.139780 Vib (V=0) 5 0.109988D+01 0.041345 0.095200 Vib (V=0) 6 0.108485D+01 0.035371 0.081444 Vib (V=0) 7 0.106657D+01 0.027990 0.064449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128262D+06 5.108097 11.761828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087469 0.000010042 -0.000198210 2 6 0.000018711 0.000018926 0.000237299 3 6 -0.000172333 -0.000116670 -0.000018023 4 6 -0.000128350 0.000090633 0.000001097 5 6 0.000155623 -0.000029812 0.000089331 6 6 0.000079343 0.000089556 -0.000219785 7 1 -0.000073031 -0.000030492 0.000115209 8 1 0.000028890 -0.000017933 -0.000012412 9 1 -0.000042646 0.000001968 0.000013529 10 1 -0.000024376 -0.000005692 0.000027353 11 1 -0.000032955 -0.000013073 0.000030390 12 1 0.000043525 0.000025113 -0.000051588 13 1 -0.000023377 -0.000005594 -0.000005159 14 1 0.000036145 0.000007287 -0.000014126 15 1 -0.000000504 -0.000003593 0.000024329 16 1 0.000047865 -0.000020666 -0.000019230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237299 RMS 0.000079784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193811 RMS 0.000046544 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 --- -0.27680 0.00750 0.00888 0.01579 0.01602 Eigenvalues --- 0.01703 0.02540 0.02691 0.02834 0.02951 Eigenvalues --- 0.03105 0.03642 0.03929 0.04885 0.05163 Eigenvalues --- 0.05727 0.07222 0.07930 0.08185 0.08291 Eigenvalues --- 0.08511 0.08843 0.09575 0.14240 0.14941 Eigenvalues --- 0.15543 0.16625 0.29221 0.38968 0.39054 Eigenvalues --- 0.39058 0.39121 0.39255 0.39439 0.39647 Eigenvalues --- 0.39761 0.39763 0.39920 0.46500 0.47686 Eigenvalues --- 0.53307 0.59826 Eigenvectors required to have negative eigenvalues: A16 A1 A25 A10 R5 1 0.25447 0.25443 -0.25416 -0.25406 -0.24276 R13 R10 R1 A20 A2 1 -0.24273 0.24267 0.24258 -0.15532 -0.15527 Angle between quadratic step and forces= 76.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061821 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62538 0.00009 0.00000 -0.00005 -0.00005 2.62534 R2 5.94615 0.00005 0.00000 0.00018 0.00018 5.94634 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03001 0.00003 0.00000 0.00001 0.00001 2.03002 R5 2.62536 -0.00019 0.00000 -0.00002 -0.00002 2.62534 R6 2.03302 0.00001 0.00000 0.00005 0.00005 2.03306 R7 5.94584 0.00007 0.00000 0.00050 0.00050 5.94634 R8 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.62552 0.00001 0.00000 -0.00018 -0.00018 2.62534 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R13 2.62530 -0.00017 0.00000 0.00004 0.00004 2.62534 R14 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R15 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R16 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 1.00779 0.00012 0.00000 -0.00001 -0.00001 1.00778 A2 2.07788 -0.00010 0.00000 -0.00081 -0.00081 2.07708 A3 2.07421 0.00004 0.00000 0.00054 0.00054 2.07474 A4 2.45368 0.00002 0.00000 0.00065 0.00065 2.45433 A5 1.69492 -0.00005 0.00000 -0.00055 -0.00055 1.69437 A6 1.98624 0.00002 0.00000 0.00028 0.00028 1.98651 A7 2.10280 0.00002 0.00000 0.00034 0.00034 2.10314 A8 2.06309 -0.00002 0.00000 -0.00026 -0.00026 2.06283 A9 2.06303 -0.00001 0.00000 -0.00020 -0.00020 2.06283 A10 1.00738 0.00000 0.00000 0.00040 0.00040 1.00778 A11 2.07737 0.00000 0.00000 -0.00030 -0.00030 2.07707 A12 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A13 2.45431 0.00004 0.00000 0.00002 0.00002 2.45433 A14 1.69419 -0.00004 0.00000 0.00018 0.00018 1.69437 A15 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A16 1.00795 0.00011 0.00000 -0.00017 -0.00017 1.00778 A17 1.69513 -0.00005 0.00000 -0.00076 -0.00076 1.69437 A18 2.45378 0.00001 0.00000 0.00055 0.00055 2.45433 A19 2.07487 0.00001 0.00000 -0.00013 -0.00013 2.07474 A20 2.07684 -0.00007 0.00000 0.00024 0.00023 2.07707 A21 1.98637 0.00002 0.00000 0.00014 0.00014 1.98651 A22 2.10328 0.00004 0.00000 -0.00013 -0.00013 2.10314 A23 2.06292 -0.00004 0.00000 -0.00009 -0.00009 2.06283 A24 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A25 1.00749 -0.00002 0.00000 0.00029 0.00029 1.00778 A26 1.69428 -0.00002 0.00000 0.00009 0.00009 1.69437 A27 2.45460 0.00002 0.00000 -0.00027 -0.00027 2.45433 A28 2.07481 0.00002 0.00000 -0.00006 -0.00007 2.07474 A29 2.07685 0.00000 0.00000 0.00023 0.00023 2.07708 A30 1.98666 0.00000 0.00000 -0.00014 -0.00014 1.98651 D1 0.76376 -0.00002 0.00000 -0.00060 -0.00060 0.76316 D2 -2.02378 0.00000 0.00000 -0.00018 -0.00018 -2.02396 D3 3.10223 0.00006 0.00000 0.00045 0.00045 3.10268 D4 0.31469 0.00008 0.00000 0.00087 0.00087 0.31556 D5 -0.62559 -0.00001 0.00000 0.00055 0.00055 -0.62503 D6 2.87007 0.00002 0.00000 0.00097 0.00097 2.87104 D7 3.14133 0.00001 0.00000 0.00026 0.00026 3.14159 D8 1.05018 -0.00004 0.00000 0.00046 0.00046 1.05064 D9 -1.43662 -0.00002 0.00000 0.00110 0.00110 -1.43552 D10 1.43361 0.00004 0.00000 0.00191 0.00191 1.43552 D11 -0.65754 0.00000 0.00000 0.00211 0.00211 -0.65544 D12 3.13885 0.00002 0.00000 0.00274 0.00274 3.14159 D13 -1.05191 0.00005 0.00000 0.00127 0.00127 -1.05064 D14 3.14013 0.00001 0.00000 0.00147 0.00147 3.14159 D15 0.65333 0.00003 0.00000 0.00210 0.00210 0.65543 D16 -0.76334 0.00008 0.00000 0.00018 0.00019 -0.76316 D17 -3.10267 0.00003 0.00000 -0.00001 -0.00001 -3.10268 D18 0.62436 0.00002 0.00000 0.00067 0.00067 0.62503 D19 2.02420 0.00005 0.00000 -0.00024 -0.00024 2.02396 D20 -0.31513 0.00000 0.00000 -0.00044 -0.00044 -0.31557 D21 -2.87128 -0.00001 0.00000 0.00024 0.00024 -2.87104 D22 -3.14071 0.00000 0.00000 -0.00089 -0.00089 3.14159 D23 -1.05014 0.00002 0.00000 -0.00050 -0.00050 -1.05064 D24 1.43633 0.00000 0.00000 -0.00081 -0.00081 1.43552 D25 -1.43459 -0.00002 0.00000 -0.00093 -0.00093 -1.43552 D26 0.65598 0.00000 0.00000 -0.00055 -0.00055 0.65543 D27 -3.14074 -0.00002 0.00000 -0.00086 -0.00086 3.14159 D28 1.05137 -0.00003 0.00000 -0.00073 -0.00073 1.05064 D29 -3.14124 -0.00001 0.00000 -0.00035 -0.00035 -3.14159 D30 -0.65477 -0.00003 0.00000 -0.00066 -0.00066 -0.65543 D31 0.76332 -0.00001 0.00000 -0.00016 -0.00016 0.76316 D32 -2.02438 0.00001 0.00000 0.00042 0.00042 -2.02396 D33 -0.62593 -0.00002 0.00000 0.00090 0.00090 -0.62503 D34 2.86956 0.00000 0.00000 0.00148 0.00148 2.87104 D35 3.10229 0.00005 0.00000 0.00039 0.00039 3.10268 D36 0.31459 0.00007 0.00000 0.00097 0.00097 0.31557 D37 -0.76283 0.00006 0.00000 -0.00033 -0.00033 -0.76316 D38 0.62499 0.00000 0.00000 0.00004 0.00004 0.62503 D39 -3.10271 0.00004 0.00000 0.00003 0.00003 -3.10268 D40 2.02489 0.00003 0.00000 -0.00093 -0.00093 2.02396 D41 -2.87047 -0.00003 0.00000 -0.00057 -0.00057 -2.87103 D42 -0.31499 0.00001 0.00000 -0.00058 -0.00058 -0.31557 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 16:05:18 2016.