Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1812. 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 18-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Ch air and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.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; -------------------------------- e_boat_ts_reactant_QST2_opt+freq -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.91917 1.68008 -0.27427 C -6.01175 2.86806 0.28461 C -5.4629 4.14324 -0.30655 C -4.37498 4.48311 0.74829 C -4.55672 3.32261 1.6954 C -3.65889 2.38619 1.91727 H -6.31522 0.80018 0.19591 H -6.49411 2.97081 1.24199 H -5.50823 3.2788 2.19788 H -2.69863 2.39613 1.43489 H -3.84386 1.57223 2.5921 H -5.44539 1.53805 -1.22834 H -6.20737 4.93074 -0.37019 H -5.04589 4.00278 -1.29777 H -3.3809 4.52292 0.31659 H -4.56964 5.44236 1.21773 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.58517 3.97024 -1.17997 C -7.03632 5.24542 -1.77113 C -7.1289 6.4334 -1.21225 C -9.38919 5.72729 -3.40379 C -8.49135 4.79087 -3.18192 C -8.67309 3.63037 -2.23481 H -6.8407 3.18274 -1.11633 H -6.55396 5.14267 -2.72851 H -7.53984 4.83468 -3.6844 H -9.66717 3.59056 -1.8031 H -8.47843 2.67112 -2.70425 H -8.00218 4.1107 -0.18875 H -6.73285 7.31329 -1.68243 H -7.60268 6.57542 -0.25818 H -10.34944 5.71735 -2.9214 H -9.20421 6.54125 -4.07862 Iteration 1 RMS(Cart)= 0.07177219 RMS(Int)= 0.62640187 Iteration 2 RMS(Cart)= 0.04809149 RMS(Int)= 0.62385064 Iteration 3 RMS(Cart)= 0.04613926 RMS(Int)= 0.62420737 Iteration 4 RMS(Cart)= 0.04104689 RMS(Int)= 0.62742750 Iteration 5 RMS(Cart)= 0.03686381 RMS(Int)= 0.63274299 Iteration 6 RMS(Cart)= 0.03351608 RMS(Int)= 0.63899438 Iteration 7 RMS(Cart)= 0.03184743 RMS(Int)= 0.64368272 Iteration 8 RMS(Cart)= 0.00309845 RMS(Int)= 0.64570991 Iteration 9 RMS(Cart)= 0.00124901 RMS(Int)= 0.64646714 Iteration 10 RMS(Cart)= 0.00047150 RMS(Int)= 0.64674781 Iteration 11 RMS(Cart)= 0.00018106 RMS(Int)= 0.64685194 Iteration 12 RMS(Cart)= 0.00007133 RMS(Int)= 0.64689068 Iteration 13 RMS(Cart)= 0.00002910 RMS(Int)= 0.64690516 Iteration 14 RMS(Cart)= 0.00001237 RMS(Int)= 0.64691060 Iteration 15 RMS(Cart)= 0.00000548 RMS(Int)= 0.64691266 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691345 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691375 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691387 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691392 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691394 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691395 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691395 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691395 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691395 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691395 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691395 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691395 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6645 0.1821 0.1774 0.9738 2 6.0972 4.5490 -1.5812 -1.5482 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0401 0.0093 0.0093 5 2.8514 2.6736 -0.1821 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9347 4.4829 1.5812 1.5482 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0494 2.0401 -0.0093 -0.0093 10 2.8514 2.6736 -0.1821 -0.1778 0.9762 11 2.0494 2.0401 -0.0093 -0.0093 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6645 0.1821 0.1774 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0401 0.0093 0.0093 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1189 1.4261 0.3132 0.3072 0.9808 18 2.1270 2.1097 -0.0796 -0.0173 0.2173 19 2.1262 2.0909 -0.0782 -0.0353 0.4514 20 1.7116 1.7271 0.1145 0.0155 0.1355 21 1.8998 1.9248 0.0303 0.0250 0.8272 22 2.0300 2.0090 -0.0751 -0.0210 0.2796 23 2.1783 2.1785 0.0000 0.0002 24 2.0888 2.0530 -0.0364 -0.0357 0.9810 25 2.0159 2.0516 0.0364 0.0356 0.9784 26 1.7453 1.4391 -0.3132 -0.3062 0.9777 27 1.9677 2.0948 0.0796 0.1270 1.5953 28 1.9698 2.0757 0.0782 0.1059 1.3538 29 1.9407 1.9079 -0.1145 -0.0328 0.2860 30 1.9604 1.9183 -0.0303 -0.0421 1.3906 31 1.8798 1.9459 0.0751 0.0661 0.8804 32 1.7453 1.4391 -0.3132 -0.3062 0.9777 33 1.9604 1.9183 -0.0303 -0.0421 1.3906 34 1.9407 1.9079 -0.1145 -0.0328 0.2860 35 1.9698 2.0757 0.0782 0.1059 1.3538 36 1.9677 2.0948 0.0796 0.1270 1.5953 37 1.8798 1.9459 0.0751 0.0661 0.8804 38 2.1783 2.1785 0.0000 0.0002 39 2.0159 2.0516 0.0364 0.0356 0.9784 40 2.0888 2.0530 -0.0364 -0.0357 0.9810 41 1.1189 1.4261 0.3132 0.3072 0.9808 42 1.8998 1.9248 0.0303 0.0250 0.8272 43 1.7116 1.7271 0.1145 0.0155 0.1355 44 2.1262 2.0909 -0.0782 -0.0353 0.4514 45 2.1270 2.1097 -0.0796 -0.0173 0.2173 46 2.0300 2.0090 -0.0751 -0.0210 0.2796 47 1.6734 1.8369 0.1640 0.1636 0.9971 48 -1.4493 -1.2928 0.1637 0.1566 0.9564 49 3.1258 -2.7791 -2.6727 -5.9049 2.2094 50 0.0032 0.3744 0.4686 0.3712 0.7922 51 -0.0192 -0.0599 -0.0328 -0.0407 1.2428 52 3.1413 3.0936 -0.0331 -0.0477 1.4413 53 0.0000 0.0000 0.0000 0.0000 54 -2.0416 -2.0732 -0.0257 -0.0316 1.2299 55 2.1223 2.0967 -0.0200 -0.0255 1.2726 56 -2.1223 -2.0967 0.0200 0.0255 1.2726 57 2.1193 2.1132 -0.0057 -0.0061 58 0.0000 0.0000 0.0000 0.0000 59 2.0416 2.0732 0.0257 0.0316 1.2299 60 0.0000 0.0000 0.0000 0.0000 61 -2.1193 -2.1132 0.0057 0.0061 62 -2.0015 -1.8435 0.1640 0.1580 0.9630 63 2.2195 2.5550 -2.6727 0.3355 -0.1255 64 0.0847 0.0522 -0.0328 -0.0325 0.9912 65 1.1219 1.2862 0.1637 0.1643 1.0037 66 -0.9403 -0.5985 0.4686 0.3418 0.7295 67 -3.0751 -3.1012 -0.0331 -0.0262 0.7899 68 0.0000 0.0000 0.0000 0.0000 69 2.0930 2.0612 -0.0257 -0.0319 1.2396 70 -2.0822 -2.0810 -0.0200 0.0012 -0.0582 71 2.0822 2.0810 0.0200 -0.0012 -0.0582 72 -2.1080 -2.1410 -0.0057 -0.0330 73 0.0000 0.0000 0.0000 0.0000 74 -2.0930 -2.0612 0.0257 0.0319 1.2396 75 0.0000 0.0000 0.0000 0.0000 76 2.1080 2.1410 0.0057 0.0330 77 2.0015 1.8435 -0.1640 -0.1580 0.9630 78 -1.1219 -1.2862 -0.1637 -0.1643 1.0037 79 -0.0847 -0.0522 0.0328 0.0325 0.9912 80 3.0751 3.1012 0.0331 0.0262 0.7899 81 -2.2195 -2.5550 2.6727 -0.3355 -0.1255 82 0.9403 0.5985 -0.4686 -0.3418 0.7295 83 -1.6734 -1.8369 -0.1640 -0.1636 0.9971 84 0.0192 0.0599 0.0328 0.0407 1.2428 85 -3.1258 2.7791 2.6727 5.9049 2.2094 86 1.4493 1.2928 -0.1637 -0.1566 0.9564 87 -3.1413 -3.0936 0.0331 0.0477 1.4413 88 -0.0032 -0.3744 -0.4686 -0.3712 0.7922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4072 3.2265 1.553 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0796 1.0747 1.0845 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3722 1.553 3.2265 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0796 1.0845 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0796 1.0845 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0796 1.0747 1.0845 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7095 64.1075 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8761 121.8678 112.7418 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.8001 121.823 112.861 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9571 98.0682 111.1916 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2856 108.8504 112.3202 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1056 116.3089 107.7024 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8202 124.81 124.81 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6306 119.6779 115.504 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5458 115.504 119.6779 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4535 100.0 64.1075 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0211 112.7418 121.8678 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9276 112.861 121.823 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.315 111.1916 98.0682 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.9077 112.3202 108.8504 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4909 107.7024 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4535 100.0 64.1075 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.9077 112.3202 108.8504 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.315 111.1916 98.0682 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9276 112.861 121.823 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0211 112.7418 121.8678 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4909 107.7024 116.3089 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8202 124.81 124.81 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5458 115.504 119.6779 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6306 119.6779 115.504 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7095 64.1075 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2856 108.8504 112.3202 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9571 98.0682 111.1916 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.8001 121.823 112.861 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8761 121.8678 112.7418 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1056 116.3089 107.7024 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2491 95.8774 114.6749 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0695 -83.0392 -64.2822 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2309 179.0972 -127.1662 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4505 0.1805 53.8767 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.432 -1.0985 -4.8537 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2495 179.9849 176.1892 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7883 -116.9769 -119.9226 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1349 121.5964 119.2996 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1349 -121.5964 -119.2996 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0768 121.4267 120.7778 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7883 116.9769 119.9226 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0768 -121.4267 -120.7778 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6238 -114.6749 -95.8774 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.3894 127.1662 -179.0972 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.9926 4.8537 1.0985 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.6953 64.2822 83.0392 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2915 -53.8767 -0.1805 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6884 -176.1892 -179.9849 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0969 119.9226 116.9769 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2328 -119.2996 -121.5964 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2328 119.2996 121.5964 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6703 -120.7778 -121.4267 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0969 -119.9226 -116.9769 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6703 120.7778 121.4267 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6238 114.6749 95.8774 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.6953 -64.2822 -83.0392 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.9926 -4.8537 -1.0985 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6884 176.1892 179.9849 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3894 -127.1662 179.0972 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2915 53.8767 0.1805 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2491 -95.8774 -114.6749 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.432 1.0985 4.8537 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2309 -179.0972 127.1662 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0695 83.0392 64.2822 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.2495 -179.9849 -176.1892 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4505 -0.1805 -53.8767 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 -5.574102 1.659123 -0.020331 2 6 0 -5.987117 2.973024 0.281630 3 6 0 -5.789377 4.094952 -0.557354 4 6 0 -4.127530 4.614107 1.053950 5 6 0 -4.585605 3.410851 1.640517 6 6 0 -3.887737 2.185937 1.614744 7 1 0 -6.024906 0.810078 0.470735 8 1 0 -6.480228 3.137225 1.224851 9 1 0 -5.542691 3.430109 2.133873 10 1 0 -2.905794 2.137167 1.168763 11 1 0 -4.103067 1.410454 2.334124 12 1 0 -5.116566 1.446530 -0.974771 13 1 0 -6.522563 4.886837 -0.581974 14 1 0 -5.331394 3.949789 -1.524136 15 1 0 -3.154509 4.629840 0.586542 16 1 0 -4.360468 5.562268 1.514364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409999 0.000000 3 C 2.503597 1.414820 0.000000 4 C 3.461009 2.597633 2.372247 0.000000 5 C 2.608466 2.000626 2.597633 1.414820 0.000000 6 C 2.407245 2.608466 3.461009 2.503597 1.409999 7 H 1.079467 2.171526 3.450049 4.290782 3.194370 8 H 2.134556 1.076934 2.137935 2.783087 1.958889 9 H 2.788902 1.958889 2.783087 2.137935 1.076934 10 H 2.960124 3.313640 3.889402 2.764245 2.160228 11 H 2.787335 3.194370 4.290782 3.450049 2.171526 12 H 1.079578 2.160228 2.764245 3.889402 3.313640 13 H 3.410742 2.166840 1.079467 2.913213 3.296939 14 H 2.750907 2.155188 1.079578 2.921837 3.295707 15 H 3.879161 3.295707 2.921837 1.079578 2.155188 16 H 4.366089 3.296939 2.913213 1.079467 2.166840 6 7 8 9 10 6 C 0.000000 7 H 2.787335 0.000000 8 H 2.788902 2.488297 0.000000 9 H 2.134556 3.140560 1.338312 0.000000 10 H 1.079578 3.460819 3.712120 3.091336 0.000000 11 H 1.079467 2.743380 3.140560 2.488297 1.821988 12 H 2.960124 1.821988 3.091336 3.712120 3.155825 13 H 4.366089 4.239791 2.515462 3.233888 4.868961 14 H 3.879161 3.783947 3.088205 3.700776 4.052263 15 H 2.750906 4.779454 3.700776 3.088205 2.571820 16 H 3.410742 5.142259 3.233888 2.515462 3.737222 11 12 13 14 15 11 H 0.000000 12 H 3.460819 0.000000 13 H 5.142259 3.737222 0.000000 14 H 4.779454 2.571820 1.784548 0.000000 15 H 3.783947 4.052263 3.574250 3.107452 0.000000 16 H 4.239791 4.868961 3.086340 3.574250 1.784548 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731957 1.029603 1.203623 2 6 0 -0.382808 0.190520 1.000313 3 6 0 -0.382808 -1.212046 1.186124 4 6 0 -0.382808 -1.212046 -1.186124 5 6 0 -0.382808 0.190520 -1.000313 6 6 0 0.731957 1.029603 -1.203623 7 1 0 0.605077 2.088331 1.371690 8 1 0 -1.299260 0.649036 0.669156 9 1 0 -1.299260 0.649036 -0.669156 10 1 0 1.655276 0.613815 -1.577912 11 1 0 0.605077 2.088331 -1.371690 12 1 0 1.655276 0.613815 1.577912 13 1 0 -1.271776 -1.709542 1.543170 14 1 0 0.512635 -1.690105 1.553726 15 1 0 0.512635 -1.690105 -1.553726 16 1 0 -1.271776 -1.709542 -1.543170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209087 3.9200047 2.3850326 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6469044300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.98D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.440001863 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17381 -11.17358 -11.17310 -11.17243 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11054 -1.01777 -0.92897 -0.88011 Alpha occ. eigenvalues -- -0.82000 -0.71533 -0.66651 -0.61307 -0.60525 Alpha occ. eigenvalues -- -0.56930 -0.54028 -0.53878 -0.51155 -0.49111 Alpha occ. eigenvalues -- -0.45366 -0.27203 -0.24862 Alpha virt. eigenvalues -- 0.10721 0.11268 0.24317 0.29491 0.31174 Alpha virt. eigenvalues -- 0.31981 0.34904 0.35042 0.36259 0.36611 Alpha virt. eigenvalues -- 0.37155 0.39929 0.48488 0.50205 0.54438 Alpha virt. eigenvalues -- 0.58011 0.62541 0.82512 0.85921 0.95215 Alpha virt. eigenvalues -- 0.96854 0.98165 1.02396 1.03009 1.04030 Alpha virt. eigenvalues -- 1.04668 1.07228 1.11019 1.16481 1.23108 Alpha virt. eigenvalues -- 1.23347 1.26072 1.26847 1.31677 1.32260 Alpha virt. eigenvalues -- 1.36006 1.36222 1.36983 1.37553 1.38242 Alpha virt. eigenvalues -- 1.45053 1.45674 1.60623 1.62655 1.73054 Alpha virt. eigenvalues -- 1.77809 1.83133 2.06947 2.13506 2.38622 Alpha virt. eigenvalues -- 3.02310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280657 0.497671 -0.074907 -0.004448 -0.064034 -0.008829 2 C 0.497671 5.854512 0.439621 -0.059997 -0.503201 -0.064034 3 C -0.074907 0.439621 5.259024 0.071821 -0.059997 -0.004448 4 C -0.004448 -0.059997 0.071821 5.259024 0.439621 -0.074907 5 C -0.064034 -0.503201 -0.059997 0.439621 5.854512 0.497671 6 C -0.008829 -0.064034 -0.004448 -0.074907 0.497671 5.280657 7 H 0.391547 -0.049169 0.002064 -0.000028 0.000878 -0.001278 8 H -0.044352 0.420237 -0.044160 0.001361 -0.039538 0.001749 9 H 0.001749 -0.039538 0.001361 -0.044160 0.420237 -0.044352 10 H -0.000452 0.001139 0.000110 0.000305 -0.051939 0.396119 11 H -0.001278 0.000878 -0.000028 0.002064 -0.049169 0.391547 12 H 0.396119 -0.051939 0.000305 0.000110 0.001139 -0.000452 13 H 0.002038 -0.048431 0.390927 -0.002169 0.000393 -0.000015 14 H 0.000060 -0.053773 0.394331 -0.001660 0.001309 0.000177 15 H 0.000177 0.001309 -0.001660 0.394331 -0.053773 0.000060 16 H -0.000015 0.000393 -0.002169 0.390927 -0.048431 0.002038 7 8 9 10 11 12 1 C 0.391547 -0.044352 0.001749 -0.000452 -0.001278 0.396119 2 C -0.049169 0.420237 -0.039538 0.001139 0.000878 -0.051939 3 C 0.002064 -0.044160 0.001361 0.000110 -0.000028 0.000305 4 C -0.000028 0.001361 -0.044160 0.000305 0.002064 0.000110 5 C 0.000878 -0.039538 0.420237 -0.051939 -0.049169 0.001139 6 C -0.001278 0.001749 -0.044352 0.396119 0.391547 -0.000452 7 H 0.464655 -0.000882 0.000127 0.000004 -0.000125 -0.023709 8 H -0.000882 0.481945 -0.020658 -0.000069 0.000127 0.001971 9 H 0.000127 -0.020658 0.481945 0.001971 -0.000882 -0.000069 10 H 0.000004 -0.000069 0.001971 0.465556 -0.023709 -0.000148 11 H -0.000125 0.000127 -0.000882 -0.023709 0.464655 0.000004 12 H -0.023709 0.001971 -0.000069 -0.000148 0.000004 0.465556 13 H -0.000052 -0.001777 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001578 15 H 0.000001 -0.000072 0.002177 0.001578 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002038 0.000060 0.000177 -0.000015 2 C -0.048431 -0.053773 0.001309 0.000393 3 C 0.390927 0.394331 -0.001660 -0.002169 4 C -0.002169 -0.001660 0.394331 0.390927 5 C 0.000393 0.001309 -0.053773 -0.048431 6 C -0.000015 0.000177 0.000060 0.002038 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001777 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001578 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001578 -0.000016 0.000001 13 H 0.473310 -0.028557 0.000009 -0.000111 14 H -0.028557 0.476658 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476658 -0.028557 16 H -0.000111 0.000009 -0.028557 0.473310 Mulliken charges: 1 1 C -0.371704 2 C -0.345678 3 C -0.372195 4 C -0.372195 5 C -0.345678 6 C -0.371704 7 H 0.215942 8 H 0.241839 9 H 0.241839 10 H 0.209552 11 H 0.215942 12 H 0.209552 13 H 0.214333 14 H 0.207909 15 H 0.207909 16 H 0.214333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053790 2 C -0.103838 3 C 0.050048 4 C 0.050048 5 C -0.103838 6 C 0.053790 Electronic spatial extent (au): = 591.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2049 Y= 0.2849 Z= 0.0000 Tot= 0.3510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6297 YY= -36.9698 ZZ= -43.0862 XY= -0.0614 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2655 YY= 1.9254 ZZ= -4.1910 XY= -0.0614 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9223 YYY= 4.8867 ZZZ= 0.0000 XYY= -0.2765 XXY= -1.3209 XXZ= 0.0000 XZZ= 4.3746 YZZ= -4.6369 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2464 YYYY= -283.9454 ZZZZ= -412.5362 XXXY= -48.7990 XXXZ= 0.0000 YYYX= -46.5035 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6862 XXZZ= -79.6194 YYZZ= -99.6490 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.9931 N-N= 2.286469044300D+02 E-N=-9.952424072080D+02 KE= 2.310946391540D+02 Symmetry A' KE= 1.150310577795D+02 Symmetry A" KE= 1.160635813746D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032181800 0.049429591 -0.006930590 2 6 -0.092129983 -0.061604301 -0.125772751 3 6 -0.002571247 -0.028318698 0.011897442 4 6 -0.002686757 -0.028354783 0.011785445 5 6 0.136876977 0.009936670 0.096269230 6 6 -0.009155740 0.056622851 0.015395159 7 1 0.009319436 0.006404577 0.008018864 8 1 -0.031875446 -0.012364111 -0.041901721 9 1 0.043077388 0.011050892 0.030771511 10 1 -0.006603541 0.000867058 -0.003797669 11 1 -0.009422564 0.000549642 -0.010153120 12 1 0.003226067 0.003937794 0.005732983 13 1 0.009667408 0.004263604 0.015738157 14 1 0.005913482 -0.002557460 0.006558555 15 1 -0.005347928 -0.006075485 -0.004360352 16 1 -0.016105753 -0.003787841 -0.009251144 ------------------------------------------------------------------- Cartesian Forces: Max 0.136876977 RMS 0.038836397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105049462 RMS 0.031804313 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03873 0.04294 0.05171 0.05189 Eigenvalues --- 0.05214 0.05317 0.05653 0.06085 0.07336 Eigenvalues --- 0.07617 0.07682 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10243 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36043 0.36045 Eigenvalues --- 0.36045 0.36045 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38792 0.41462 Eigenvalues --- 0.42611 0.437561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D12 1 0.22669 0.22560 0.22334 0.22334 0.22107 D30 D26 D27 D28 D23 1 0.22001 0.22001 0.21334 0.19995 0.19995 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06662 -0.06662 0.01839 0.05653 2 R2 -0.57841 0.57841 0.00000 0.01811 3 R3 0.00421 -0.00421 0.02524 0.01925 4 R4 0.00341 -0.00341 0.00000 0.01925 5 R5 -0.06662 0.06662 0.00000 0.03304 6 R6 0.00000 0.00000 -0.06477 0.03358 7 R7 0.57841 -0.57841 0.00000 0.03873 8 R8 -0.00421 0.00421 0.06592 0.04294 9 R9 -0.00341 0.00341 0.00974 0.05171 10 R10 -0.06662 0.06662 0.00000 0.05189 11 R11 -0.00341 0.00341 0.00000 0.05214 12 R12 -0.00421 0.00421 -0.00338 0.05317 13 R13 0.06662 -0.06662 0.00000 0.00753 14 R14 0.00000 0.00000 0.00404 0.06085 15 R15 0.00341 -0.00341 0.00000 0.07336 16 R16 0.00421 -0.00421 -0.00809 0.07617 17 A1 0.11297 -0.11297 0.00337 0.07682 18 A2 -0.01867 0.01867 0.00000 0.08000 19 A3 -0.02502 0.02502 -0.00123 0.08241 20 A4 0.03634 -0.03634 0.00314 0.08803 21 A5 0.00802 -0.00802 0.00000 0.08816 22 A6 -0.02092 0.02092 0.00000 0.10243 23 A7 0.00007 -0.00007 -0.07509 0.10367 24 A8 -0.01329 0.01329 0.00000 0.12375 25 A9 0.01323 -0.01323 0.00049 0.15991 26 A10 -0.11278 0.11278 0.00000 0.15999 27 A11 0.03852 -0.03852 0.00000 0.17496 28 A12 0.02988 -0.02988 0.05034 0.21965 29 A13 -0.03848 0.03848 0.00082 0.36043 30 A14 -0.00908 0.00908 0.00000 0.36045 31 A15 0.02873 -0.02873 -0.00375 0.36045 32 A16 -0.11278 0.11278 0.00000 0.36045 33 A17 -0.00908 0.00908 -0.00062 0.36057 34 A18 -0.03848 0.03848 0.00000 0.36059 35 A19 0.02988 -0.02988 -0.00454 0.36059 36 A20 0.03852 -0.03852 0.00000 0.36059 37 A21 0.02873 -0.02873 -0.00909 0.36367 38 A22 0.00007 -0.00007 -0.01432 0.36367 39 A23 0.01323 -0.01323 0.00000 0.38792 40 A24 -0.01329 0.01329 0.00000 0.41462 41 A25 0.11297 -0.11297 -0.00951 0.42611 42 A26 0.00802 -0.00802 -0.06475 0.43756 43 A27 0.03634 -0.03634 0.000001000.00000 44 A28 -0.02502 0.02502 0.000001000.00000 45 A29 -0.01867 0.01867 0.000001000.00000 46 A30 -0.02092 0.02092 0.000001000.00000 47 D1 0.05674 -0.05674 0.000001000.00000 48 D2 0.05630 -0.05630 0.000001000.00000 49 D3 0.16713 -0.16713 0.000001000.00000 50 D4 0.16669 -0.16669 0.000001000.00000 51 D5 -0.01423 0.01423 0.000001000.00000 52 D6 -0.01468 0.01468 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01220 0.01220 0.000001000.00000 55 D9 -0.01072 0.01072 0.000001000.00000 56 D10 0.01072 -0.01072 0.000001000.00000 57 D11 -0.00148 0.00148 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01220 -0.01220 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00148 -0.00148 0.000001000.00000 62 D16 0.05697 -0.05697 0.000001000.00000 63 D17 0.16327 -0.16327 0.000001000.00000 64 D18 -0.01276 0.01276 0.000001000.00000 65 D19 0.05725 -0.05725 0.000001000.00000 66 D20 0.16354 -0.16354 0.000001000.00000 67 D21 -0.01249 0.01249 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00691 0.00691 0.000001000.00000 70 D24 -0.00221 0.00221 0.000001000.00000 71 D25 0.00221 -0.00221 0.000001000.00000 72 D26 -0.00470 0.00470 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00691 -0.00691 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00470 -0.00470 0.000001000.00000 77 D31 -0.05697 0.05697 0.000001000.00000 78 D32 -0.05725 0.05725 0.000001000.00000 79 D33 0.01276 -0.01276 0.000001000.00000 80 D34 0.01249 -0.01249 0.000001000.00000 81 D35 -0.16327 0.16327 0.000001000.00000 82 D36 -0.16354 0.16354 0.000001000.00000 83 D37 -0.05674 0.05674 0.000001000.00000 84 D38 0.01423 -0.01423 0.000001000.00000 85 D39 -0.16713 0.16713 0.000001000.00000 86 D40 -0.05630 0.05630 0.000001000.00000 87 D41 0.01468 -0.01468 0.000001000.00000 88 D42 -0.16669 0.16669 0.000001000.00000 RFO step: Lambda0=6.198712424D-02 Lambda=-1.07739841D-01. 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)= 0.03354264 RMS(Int)= 0.00288582 Iteration 2 RMS(Cart)= 0.00407523 RMS(Int)= 0.00026926 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026925 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68011 R2 4.54903 0.10505 0.00000 -0.16481 -0.16487 4.38416 R3 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 R4 2.04011 -0.00448 0.00000 0.00068 0.00068 2.04079 R5 2.67362 -0.05026 0.00000 -0.02749 -0.02750 2.64612 R6 2.03511 -0.02399 0.00000 -0.00257 -0.00257 2.03254 R7 4.48290 0.08142 0.00000 0.22732 0.22738 4.71028 R8 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R9 2.04011 -0.00302 0.00000 -0.00149 -0.00149 2.03862 R10 2.67362 -0.05026 0.00000 -0.02749 -0.02750 2.64612 R11 2.04011 -0.00302 0.00000 -0.00149 -0.00149 2.03862 R12 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R13 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68011 R14 2.03511 -0.02399 0.00000 -0.00257 -0.00257 2.03254 R15 2.04011 -0.00448 0.00000 0.00068 0.00068 2.04079 R16 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 A1 1.42610 0.03638 0.00000 0.04861 0.04851 1.47461 A2 2.10969 -0.00265 0.00000 -0.00717 -0.00829 2.10139 A3 2.09091 -0.00643 0.00000 -0.00994 -0.01031 2.08059 A4 1.72713 0.01321 0.00000 0.01540 0.01574 1.74286 A5 1.92485 -0.04801 0.00000 -0.00801 -0.00791 1.91693 A6 2.00897 0.00783 0.00000 -0.00600 -0.00637 2.00260 A7 2.17852 0.04637 0.00000 0.00589 0.00589 2.18442 A8 2.05304 -0.02362 0.00000 -0.00759 -0.00761 2.04543 A9 2.05156 -0.02301 0.00000 0.00163 0.00161 2.05317 A10 1.43908 0.04241 0.00000 -0.02783 -0.02785 1.41123 A11 2.09476 -0.00829 0.00000 0.01174 0.01119 2.10595 A12 2.07568 -0.00938 0.00000 0.00827 0.00768 2.08336 A13 1.90791 0.00815 0.00000 -0.01194 -0.01180 1.89611 A14 1.91825 -0.04769 0.00000 -0.01379 -0.01365 1.90460 A15 1.94588 0.01426 0.00000 0.01220 0.01176 1.95765 A16 1.43908 0.04241 0.00000 -0.02783 -0.02785 1.41123 A17 1.91825 -0.04769 0.00000 -0.01379 -0.01365 1.90460 A18 1.90791 0.00815 0.00000 -0.01194 -0.01180 1.89611 A19 2.07568 -0.00938 0.00000 0.00827 0.00768 2.08336 A20 2.09476 -0.00829 0.00000 0.01174 0.01119 2.10595 A21 1.94588 0.01426 0.00000 0.01220 0.01176 1.95765 A22 2.17852 0.04637 0.00000 0.00589 0.00589 2.18442 A23 2.05156 -0.02301 0.00000 0.00163 0.00161 2.05317 A24 2.05304 -0.02362 0.00000 -0.00759 -0.00761 2.04543 A25 1.42610 0.03638 0.00000 0.04861 0.04851 1.47461 A26 1.92485 -0.04801 0.00000 -0.00801 -0.00791 1.91693 A27 1.72713 0.01321 0.00000 0.01540 0.01574 1.74286 A28 2.09091 -0.00643 0.00000 -0.00994 -0.01031 2.08059 A29 2.10969 -0.00265 0.00000 -0.00717 -0.00829 2.10139 A30 2.00897 0.00783 0.00000 -0.00600 -0.00637 2.00260 D1 1.83694 -0.06552 0.00000 0.00023 0.00019 1.83714 D2 -1.29276 -0.03891 0.00000 0.00822 0.00818 -1.28457 D3 -2.77910 -0.02851 0.00000 0.04738 0.04717 -2.73193 D4 0.37438 -0.00190 0.00000 0.05537 0.05516 0.42954 D5 -0.05990 -0.03010 0.00000 -0.01713 -0.01702 -0.07692 D6 3.09359 -0.00350 0.00000 -0.00914 -0.00903 3.08456 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07325 -0.00380 0.00000 -0.00571 -0.00549 -2.07874 D9 2.09675 -0.00016 0.00000 -0.00372 -0.00322 2.09353 D10 -2.09675 0.00016 0.00000 0.00372 0.00322 -2.09353 D11 2.11319 -0.00364 0.00000 -0.00200 -0.00227 2.11092 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07325 0.00380 0.00000 0.00571 0.00549 2.07874 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11319 0.00364 0.00000 0.00200 0.00227 -2.11092 D16 -1.84348 0.06274 0.00000 0.03828 0.03822 -1.80526 D17 2.55498 0.02978 0.00000 0.06722 0.06740 2.62237 D18 0.05223 0.03061 0.00000 0.00791 0.00777 0.06000 D19 1.28623 0.03615 0.00000 0.03024 0.03014 1.31637 D20 -0.59850 0.00319 0.00000 0.05918 0.05932 -0.53918 D21 -3.10125 0.00402 0.00000 -0.00013 -0.00031 -3.10156 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06118 0.00237 0.00000 -0.00125 -0.00117 2.06001 D24 -2.08101 -0.00546 0.00000 -0.00281 -0.00285 -2.08386 D25 2.08101 0.00546 0.00000 0.00281 0.00285 2.08386 D26 -2.14100 0.00783 0.00000 0.00156 0.00168 -2.13932 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06118 -0.00237 0.00000 0.00125 0.00117 -2.06001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14100 -0.00783 0.00000 -0.00156 -0.00168 2.13932 D31 1.84348 -0.06274 0.00000 -0.03828 -0.03822 1.80526 D32 -1.28623 -0.03615 0.00000 -0.03024 -0.03014 -1.31637 D33 -0.05223 -0.03061 0.00000 -0.00791 -0.00777 -0.06000 D34 3.10125 -0.00402 0.00000 0.00013 0.00031 3.10156 D35 -2.55498 -0.02978 0.00000 -0.06722 -0.06740 -2.62237 D36 0.59850 -0.00319 0.00000 -0.05918 -0.05932 0.53918 D37 -1.83694 0.06552 0.00000 -0.00023 -0.00019 -1.83714 D38 0.05990 0.03010 0.00000 0.01713 0.01702 0.07692 D39 2.77910 0.02851 0.00000 -0.04738 -0.04717 2.73193 D40 1.29276 0.03891 0.00000 -0.00822 -0.00818 1.28457 D41 -3.09359 0.00350 0.00000 0.00914 0.00903 -3.08456 D42 -0.37438 0.00190 0.00000 -0.05537 -0.05516 -0.42954 Item Value Threshold Converged? Maximum Force 0.105049 0.000450 NO RMS Force 0.031804 0.000300 NO Maximum Displacement 0.090143 0.001800 NO RMS Displacement 0.036412 0.001200 NO Predicted change in Energy=-1.205319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.538610 1.664608 0.005520 2 6 0 -6.004411 2.979234 0.262889 3 6 0 -5.836319 4.075915 -0.591382 4 6 0 -4.090179 4.621404 1.101652 5 6 0 -4.569994 3.427341 1.653680 6 6 0 -3.913365 2.172329 1.581336 7 1 0 -6.003307 0.816340 0.485876 8 1 0 -6.511088 3.147200 1.196658 9 1 0 -5.519491 3.456972 2.158097 10 1 0 -2.934234 2.115112 1.129341 11 1 0 -4.118997 1.404991 2.312877 12 1 0 -5.072814 1.447027 -0.944197 13 1 0 -6.560380 4.875004 -0.609540 14 1 0 -5.365261 3.931632 -1.551107 15 1 0 -3.123901 4.631825 0.622084 16 1 0 -4.331306 5.571359 1.551739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418256 0.000000 3 C 2.501864 1.400266 0.000000 4 C 3.470172 2.657918 2.492574 0.000000 5 C 2.600360 2.047596 2.657918 1.400266 0.000000 6 C 2.319999 2.600360 3.470172 2.501864 1.418256 7 H 1.079928 2.174359 3.437034 4.303225 3.199293 8 H 2.136025 1.075574 2.124832 2.836037 2.013751 9 H 2.801164 2.013751 2.836037 2.124832 1.075574 10 H 2.872055 3.305062 3.902273 2.760158 2.161617 11 H 2.721506 3.199293 4.303225 3.437034 2.174359 12 H 1.079940 2.161617 2.760158 3.902273 3.305062 13 H 3.424756 2.159671 1.078488 3.015690 3.343580 14 H 2.755455 2.146196 1.078789 3.023036 3.340272 15 H 3.874964 3.340272 3.023036 1.078789 2.146196 16 H 4.371621 3.343580 3.015690 1.078488 2.159671 6 7 8 9 10 6 C 0.000000 7 H 2.721506 0.000000 8 H 2.801164 2.489169 0.000000 9 H 2.136025 3.162805 1.415482 0.000000 10 H 1.079940 3.394122 3.723389 3.089091 0.000000 11 H 1.079928 2.689808 3.162805 2.489169 1.818981 12 H 2.872055 1.818981 3.089091 3.723389 3.052773 13 H 4.371621 4.240639 2.500017 3.279341 4.877463 14 H 3.874964 3.776434 3.078712 3.742631 4.049005 15 H 2.755455 4.781993 3.742631 3.078712 2.574321 16 H 3.424756 5.151879 3.279341 2.500017 3.751783 11 12 13 14 15 11 H 0.000000 12 H 3.394122 0.000000 13 H 5.151879 3.751783 0.000000 14 H 4.781993 2.574321 1.790198 0.000000 15 H 3.776434 4.049005 3.658609 3.199488 0.000000 16 H 4.240639 4.877463 3.181950 3.658609 1.790198 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740489 1.029496 1.159999 2 6 0 -0.387305 0.180391 1.023798 3 6 0 -0.387305 -1.202086 1.246287 4 6 0 -0.387305 -1.202086 -1.246287 5 6 0 -0.387305 0.180391 -1.023798 6 6 0 0.740489 1.029496 -1.159999 7 1 0 0.610356 2.085489 1.344904 8 1 0 -1.309475 0.634890 0.707741 9 1 0 -1.309475 0.634890 -0.707741 10 1 0 1.669116 0.617571 -1.526387 11 1 0 0.610356 2.085489 -1.344904 12 1 0 1.669116 0.617571 1.526387 13 1 0 -1.277651 -1.703693 1.590975 14 1 0 0.512382 -1.681062 1.599744 15 1 0 0.512382 -1.681062 -1.599744 16 1 0 -1.277651 -1.703693 -1.590975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271493 3.8471292 2.3604019 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9396307895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001102 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.461944508 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004864559 0.030183196 0.010944150 2 6 -0.084677189 -0.015576442 -0.120564927 3 6 -0.026975145 -0.054066861 0.005437107 4 6 0.010904728 -0.042233321 0.042164909 5 6 0.117945792 0.047722267 0.075895513 6 6 -0.019579781 0.022546870 -0.012756744 7 1 0.005248663 0.007095191 0.005016807 8 1 -0.026602665 -0.010456947 -0.033689925 9 1 0.034775363 0.008717334 0.025821362 10 1 -0.006272631 0.001276508 -0.002308526 11 1 -0.006852696 0.003314769 -0.006716503 12 1 0.001689496 0.003763849 0.005411443 13 1 0.012228446 0.006974417 0.017096177 14 1 0.006450982 -0.001584265 0.005854100 15 1 -0.004965989 -0.005150887 -0.005215637 16 1 -0.018181934 -0.002525679 -0.012389306 ------------------------------------------------------------------- Cartesian Forces: Max 0.120564927 RMS 0.034972572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089589969 RMS 0.027202841 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 --- -0.15679 0.00741 0.01817 0.01925 0.01996 Eigenvalues --- 0.03308 0.03658 0.03955 0.05036 0.05042 Eigenvalues --- 0.05208 0.05465 0.05559 0.05947 0.07364 Eigenvalues --- 0.07678 0.07766 0.07940 0.08147 0.08522 Eigenvalues --- 0.08684 0.10271 0.10898 0.12307 0.15977 Eigenvalues --- 0.15997 0.17544 0.21753 0.35961 0.36045 Eigenvalues --- 0.36045 0.36045 0.36048 0.36057 0.36059 Eigenvalues --- 0.36059 0.36077 0.36367 0.37020 0.38898 Eigenvalues --- 0.41449 0.436511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57164 -0.56959 0.17239 -0.17239 0.17224 D4 D35 D17 D36 D20 1 -0.17224 0.17160 -0.17160 0.17148 -0.17148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06596 -0.06596 -0.02678 -0.15679 2 R2 -0.57164 0.57164 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01817 4 R4 0.00336 -0.00336 0.00000 0.01925 5 R5 -0.06566 0.06566 0.00908 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56959 -0.56959 -0.02184 0.03658 8 R8 -0.00412 0.00412 0.00000 0.03955 9 R9 -0.00333 0.00333 0.02233 0.05036 10 R10 -0.06566 0.06566 0.00000 0.05042 11 R11 -0.00333 0.00333 0.05627 0.05208 12 R12 -0.00412 0.00412 0.00000 0.05465 13 R13 0.06596 -0.06596 0.02774 0.05559 14 R14 0.00008 -0.00008 -0.00212 0.05947 15 R15 0.00336 -0.00336 0.00000 0.07364 16 R16 0.00415 -0.00415 -0.00134 0.07678 17 A1 0.11095 -0.11095 0.00518 0.07766 18 A2 -0.02452 0.02452 0.00000 0.07940 19 A3 -0.02787 0.02787 -0.00459 0.08147 20 A4 0.04452 -0.04452 -0.00318 0.08522 21 A5 0.00861 -0.00861 0.00000 0.08684 22 A6 -0.02498 0.02498 0.00000 0.10271 23 A7 -0.00041 0.00041 -0.07452 0.10898 24 A8 -0.01285 0.01285 0.00000 0.12307 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11154 0.11154 0.00000 0.15997 27 A11 0.03472 -0.03472 0.00000 0.17544 28 A12 0.02681 -0.02681 0.04061 0.21753 29 A13 -0.04508 0.04508 0.00152 0.35961 30 A14 -0.00749 0.00749 0.00000 0.36045 31 A15 0.02892 -0.02892 0.00000 0.36045 32 A16 -0.11154 0.11154 -0.00302 0.36045 33 A17 -0.00749 0.00749 -0.00064 0.36048 34 A18 -0.04508 0.04508 -0.00164 0.36057 35 A19 0.02681 -0.02681 0.00000 0.36059 36 A20 0.03472 -0.03472 0.00000 0.36059 37 A21 0.02892 -0.02892 -0.00605 0.36077 38 A22 -0.00041 0.00041 0.00000 0.36367 39 A23 0.01326 -0.01326 -0.02028 0.37020 40 A24 -0.01285 0.01285 0.00000 0.38898 41 A25 0.11095 -0.11095 0.00000 0.41449 42 A26 0.00861 -0.00861 -0.05810 0.43651 43 A27 0.04452 -0.04452 0.000001000.00000 44 A28 -0.02787 0.02787 0.000001000.00000 45 A29 -0.02452 0.02452 0.000001000.00000 46 A30 -0.02498 0.02498 0.000001000.00000 47 D1 0.05623 -0.05623 0.000001000.00000 48 D2 0.05608 -0.05608 0.000001000.00000 49 D3 0.17239 -0.17239 0.000001000.00000 50 D4 0.17224 -0.17224 0.000001000.00000 51 D5 -0.01301 0.01301 0.000001000.00000 52 D6 -0.01315 0.01315 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01088 0.01088 0.000001000.00000 55 D9 -0.00930 0.00930 0.000001000.00000 56 D10 0.00930 -0.00930 0.000001000.00000 57 D11 -0.00158 0.00158 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01088 -0.01088 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00158 -0.00158 0.000001000.00000 62 D16 0.05574 -0.05574 0.000001000.00000 63 D17 0.17160 -0.17160 0.000001000.00000 64 D18 -0.01293 0.01293 0.000001000.00000 65 D19 0.05562 -0.05562 0.000001000.00000 66 D20 0.17148 -0.17148 0.000001000.00000 67 D21 -0.01305 0.01305 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00591 0.00591 0.000001000.00000 70 D24 -0.00333 0.00333 0.000001000.00000 71 D25 0.00333 -0.00333 0.000001000.00000 72 D26 -0.00258 0.00258 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00591 -0.00591 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00258 -0.00258 0.000001000.00000 77 D31 -0.05574 0.05574 0.000001000.00000 78 D32 -0.05562 0.05562 0.000001000.00000 79 D33 0.01293 -0.01293 0.000001000.00000 80 D34 0.01305 -0.01305 0.000001000.00000 81 D35 -0.17160 0.17160 0.000001000.00000 82 D36 -0.17148 0.17148 0.000001000.00000 83 D37 -0.05623 0.05623 0.000001000.00000 84 D38 0.01301 -0.01301 0.000001000.00000 85 D39 -0.17239 0.17239 0.000001000.00000 86 D40 -0.05608 0.05608 0.000001000.00000 87 D41 0.01315 -0.01315 0.000001000.00000 88 D42 -0.17224 0.17224 0.000001000.00000 RFO step: Lambda0=4.446739264D-03 Lambda=-8.08735421D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06941743 RMS(Int)= 0.00300447 Iteration 2 RMS(Cart)= 0.00401202 RMS(Int)= 0.00043831 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043827 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68011 -0.04422 0.00000 -0.03198 -0.03198 2.64813 R2 4.38416 0.06425 0.00000 0.21766 0.21767 4.60183 R3 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R4 2.04079 -0.00479 0.00000 -0.00347 -0.00347 2.03732 R5 2.64612 -0.07067 0.00000 -0.03158 -0.03158 2.61454 R6 2.03254 -0.01835 0.00000 -0.01172 -0.01172 2.02081 R7 4.71028 0.08959 0.00000 0.09721 0.09720 4.80748 R8 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R9 2.03862 -0.00218 0.00000 -0.00101 -0.00101 2.03761 R10 2.64612 -0.07067 0.00000 -0.03158 -0.03158 2.61454 R11 2.03862 -0.00218 0.00000 -0.00101 -0.00101 2.03761 R12 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R13 2.68011 -0.04422 0.00000 -0.03198 -0.03198 2.64813 R14 2.03254 -0.01835 0.00000 -0.01172 -0.01172 2.02081 R15 2.04079 -0.00479 0.00000 -0.00347 -0.00347 2.03732 R16 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 A1 1.47461 0.03637 0.00000 0.04228 0.04157 1.51618 A2 2.10139 -0.00434 0.00000 -0.00256 -0.00294 2.09846 A3 2.08059 -0.00645 0.00000 -0.00533 -0.00451 2.07608 A4 1.74286 0.00998 0.00000 0.00754 0.00783 1.75070 A5 1.91693 -0.04088 0.00000 -0.05621 -0.05612 1.86082 A6 2.00260 0.00757 0.00000 0.01027 0.00995 2.01255 A7 2.18442 0.03571 0.00000 0.02623 0.02609 2.21051 A8 2.04543 -0.01697 0.00000 -0.01049 -0.01084 2.03459 A9 2.05317 -0.01912 0.00000 -0.01648 -0.01682 2.03635 A10 1.41123 0.02961 0.00000 0.06548 0.06481 1.47604 A11 2.10595 -0.00472 0.00000 -0.00999 -0.01094 2.09501 A12 2.08336 -0.00612 0.00000 -0.01092 -0.00973 2.07363 A13 1.89611 0.00716 0.00000 0.01047 0.01091 1.90701 A14 1.90460 -0.04109 0.00000 -0.05521 -0.05514 1.84946 A15 1.95765 0.01198 0.00000 0.00847 0.00808 1.96573 A16 1.41123 0.02961 0.00000 0.06548 0.06481 1.47604 A17 1.90460 -0.04109 0.00000 -0.05521 -0.05514 1.84946 A18 1.89611 0.00716 0.00000 0.01047 0.01091 1.90701 A19 2.08336 -0.00612 0.00000 -0.01092 -0.00973 2.07363 A20 2.10595 -0.00472 0.00000 -0.00999 -0.01094 2.09501 A21 1.95765 0.01198 0.00000 0.00847 0.00808 1.96573 A22 2.18442 0.03571 0.00000 0.02623 0.02609 2.21051 A23 2.05317 -0.01912 0.00000 -0.01648 -0.01682 2.03635 A24 2.04543 -0.01697 0.00000 -0.01049 -0.01084 2.03459 A25 1.47461 0.03637 0.00000 0.04228 0.04157 1.51618 A26 1.91693 -0.04088 0.00000 -0.05621 -0.05612 1.86082 A27 1.74286 0.00998 0.00000 0.00754 0.00783 1.75070 A28 2.08059 -0.00645 0.00000 -0.00533 -0.00451 2.07608 A29 2.10139 -0.00434 0.00000 -0.00256 -0.00294 2.09846 A30 2.00260 0.00757 0.00000 0.01027 0.00995 2.01255 D1 1.83714 -0.05432 0.00000 -0.10666 -0.10688 1.73026 D2 -1.28457 -0.03033 0.00000 -0.06105 -0.06102 -1.34559 D3 -2.73193 -0.02164 0.00000 -0.07341 -0.07373 -2.80566 D4 0.42954 0.00235 0.00000 -0.02780 -0.02787 0.40167 D5 -0.07692 -0.02702 0.00000 -0.06516 -0.06523 -0.14215 D6 3.08456 -0.00303 0.00000 -0.01955 -0.01937 3.06519 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07874 -0.00249 0.00000 -0.00442 -0.00368 -2.08242 D9 2.09353 0.00076 0.00000 0.00344 0.00386 2.09739 D10 -2.09353 -0.00076 0.00000 -0.00344 -0.00386 -2.09739 D11 2.11092 -0.00324 0.00000 -0.00786 -0.00754 2.10337 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07874 0.00249 0.00000 0.00442 0.00368 2.08242 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11092 0.00324 0.00000 0.00786 0.00754 -2.10337 D16 -1.80526 0.05678 0.00000 0.09478 0.09495 -1.71031 D17 2.62237 0.03158 0.00000 0.04531 0.04566 2.66804 D18 0.06000 0.02558 0.00000 0.06672 0.06669 0.12669 D19 1.31637 0.03271 0.00000 0.04906 0.04911 1.36548 D20 -0.53918 0.00752 0.00000 -0.00042 -0.00017 -0.53936 D21 -3.10156 0.00152 0.00000 0.02099 0.02085 -3.08071 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06001 0.00252 0.00000 0.00843 0.00725 2.06726 D24 -2.08386 -0.00383 0.00000 -0.00893 -0.00984 -2.09370 D25 2.08386 0.00383 0.00000 0.00893 0.00984 2.09370 D26 -2.13932 0.00636 0.00000 0.01736 0.01708 -2.12223 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06001 -0.00252 0.00000 -0.00843 -0.00725 -2.06726 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13932 -0.00636 0.00000 -0.01736 -0.01708 2.12223 D31 1.80526 -0.05678 0.00000 -0.09478 -0.09495 1.71031 D32 -1.31637 -0.03271 0.00000 -0.04906 -0.04911 -1.36548 D33 -0.06000 -0.02558 0.00000 -0.06672 -0.06669 -0.12669 D34 3.10156 -0.00152 0.00000 -0.02099 -0.02085 3.08071 D35 -2.62237 -0.03158 0.00000 -0.04531 -0.04566 -2.66804 D36 0.53918 -0.00752 0.00000 0.00042 0.00017 0.53936 D37 -1.83714 0.05432 0.00000 0.10666 0.10688 -1.73026 D38 0.07692 0.02702 0.00000 0.06516 0.06523 0.14215 D39 2.73193 0.02164 0.00000 0.07341 0.07373 2.80566 D40 1.28457 0.03033 0.00000 0.06105 0.06102 1.34559 D41 -3.08456 0.00303 0.00000 0.01955 0.01937 -3.06519 D42 -0.42954 -0.00235 0.00000 0.02780 0.02787 -0.40167 Item Value Threshold Converged? Maximum Force 0.089590 0.000450 NO RMS Force 0.027203 0.000300 NO Maximum Displacement 0.272804 0.001800 NO RMS Displacement 0.071354 0.001200 NO Predicted change in Energy=-9.041257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.584137 1.658992 -0.030505 2 6 0 -6.085220 2.950155 0.182903 3 6 0 -5.857362 4.065061 -0.604044 4 6 0 -4.075189 4.621805 1.123926 5 6 0 -4.486453 3.449604 1.733045 6 6 0 -3.878201 2.191921 1.623547 7 1 0 -6.051943 0.810466 0.441447 8 1 0 -6.655450 3.100605 1.074952 9 1 0 -5.392053 3.495286 2.299925 10 1 0 -2.927202 2.114076 1.121705 11 1 0 -4.075814 1.427802 2.357475 12 1 0 -5.065100 1.446204 -0.951170 13 1 0 -6.583326 4.860840 -0.635127 14 1 0 -5.335446 3.942860 -1.539623 15 1 0 -3.137720 4.629422 0.591261 16 1 0 -4.303037 5.573194 1.575810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401330 0.000000 3 C 2.488527 1.383554 0.000000 4 C 3.519644 2.778518 2.544010 0.000000 5 C 2.742500 2.282201 2.778518 1.383554 0.000000 6 C 2.435183 2.742500 3.519644 2.488527 1.401330 7 H 1.077765 2.155509 3.423931 4.347372 3.329269 8 H 2.109027 1.069369 2.094313 2.995696 2.293345 9 H 2.973176 2.293345 2.995696 2.094313 1.069369 10 H 2.931551 3.399037 3.920509 2.758004 2.142109 11 H 2.833890 3.329269 4.347372 3.423931 2.155509 12 H 1.078102 2.142109 2.758004 3.920509 3.399037 13 H 3.408192 2.137288 1.077615 3.072809 3.463625 14 H 2.748697 2.124787 1.078257 3.023857 3.416789 15 H 3.898076 3.416789 3.023857 1.078257 2.124787 16 H 4.420683 3.463625 3.072809 1.077615 2.137288 6 7 8 9 10 6 C 0.000000 7 H 2.833890 0.000000 8 H 2.973176 2.451589 0.000000 9 H 2.109027 3.331315 1.803470 0.000000 10 H 1.078102 3.453427 3.856846 3.061279 0.000000 11 H 1.077765 2.820879 3.331315 2.451589 1.821375 12 H 2.931551 1.821375 3.061279 3.856846 3.051798 13 H 4.420683 4.224560 2.455198 3.449406 4.898818 14 H 3.898076 3.774904 3.047591 3.865962 4.028245 15 H 2.748697 4.806201 3.865962 3.047591 2.579274 16 H 3.408192 5.198945 3.449406 2.455198 3.750284 11 12 13 14 15 11 H 0.000000 12 H 3.453427 0.000000 13 H 5.198945 3.750284 0.000000 14 H 4.806201 2.579274 1.793880 0.000000 15 H 3.774904 4.028245 3.664667 3.137201 0.000000 16 H 4.224560 4.898818 3.255059 3.664667 1.793880 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729923 1.027524 1.217592 2 6 0 -0.383392 0.179936 1.141101 3 6 0 -0.383392 -1.197411 1.272005 4 6 0 -0.383392 -1.197411 -1.272005 5 6 0 -0.383392 0.179936 -1.141101 6 6 0 0.729923 1.027524 -1.217592 7 1 0 0.598659 2.079739 1.410439 8 1 0 -1.318881 0.639410 0.901735 9 1 0 -1.318881 0.639410 -0.901735 10 1 0 1.678010 0.617181 -1.525899 11 1 0 0.598659 2.079739 -1.410439 12 1 0 1.678010 0.617181 1.525899 13 1 0 -1.264737 -1.705433 1.627530 14 1 0 0.528118 -1.691190 1.568601 15 1 0 0.528118 -1.691190 -1.568601 16 1 0 -1.264737 -1.705433 -1.627530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568901 3.5248779 2.2438518 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6906980877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001730 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.525292861 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003288929 0.028130006 0.007144268 2 6 -0.040771919 -0.017943393 -0.062436359 3 6 -0.009617492 -0.030912670 -0.000570954 4 6 0.009843861 -0.024833012 0.018298504 5 6 0.064165397 0.014838657 0.039309411 6 6 -0.015363209 0.022303143 -0.010940587 7 1 0.006237123 0.005143862 0.005613657 8 1 -0.012669138 -0.003542589 -0.007572426 9 1 0.008058216 0.002932564 0.012524530 10 1 -0.004753041 -0.000919298 -0.002632986 11 1 -0.006804094 0.001069831 -0.007030927 12 1 0.002699650 0.001408897 0.004593040 13 1 0.010787244 0.006539624 0.015217682 14 1 0.005839752 0.000490475 0.004845571 15 1 -0.004653679 -0.002787636 -0.005328714 16 1 -0.016287599 -0.001918462 -0.011033711 ------------------------------------------------------------------- Cartesian Forces: Max 0.064165397 RMS 0.018919080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031966422 RMS 0.012374000 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17278 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02900 0.03276 0.04363 0.05173 0.05445 Eigenvalues --- 0.05677 0.05709 0.05994 0.07083 0.07247 Eigenvalues --- 0.07736 0.07891 0.07924 0.08267 0.08320 Eigenvalues --- 0.08465 0.10232 0.12239 0.15914 0.15967 Eigenvalues --- 0.16154 0.17758 0.32408 0.36025 0.36045 Eigenvalues --- 0.36045 0.36045 0.36053 0.36056 0.36059 Eigenvalues --- 0.36059 0.36367 0.36373 0.39221 0.39621 Eigenvalues --- 0.41613 0.497681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57561 -0.57274 0.17046 -0.17046 0.16974 D4 D35 D17 D36 D20 1 -0.16974 0.16797 -0.16797 0.16783 -0.16783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06622 -0.06622 -0.01173 -0.17278 2 R2 -0.57561 0.57561 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00339 -0.00339 0.00000 0.01931 5 R5 -0.06575 0.06575 0.00044 0.02045 6 R6 0.00011 -0.00011 -0.01804 0.02900 7 R7 0.57274 -0.57274 0.00000 0.03276 8 R8 -0.00414 0.00414 0.00000 0.04363 9 R9 -0.00335 0.00335 0.01135 0.05173 10 R10 -0.06575 0.06575 0.00000 0.05445 11 R11 -0.00335 0.00335 0.00450 0.05677 12 R12 -0.00414 0.00414 0.00000 0.05709 13 R13 0.06622 -0.06622 -0.00199 0.05994 14 R14 0.00011 -0.00011 0.00158 0.07083 15 R15 0.00339 -0.00339 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.11101 -0.11101 -0.00422 0.07891 18 A2 -0.02729 0.02729 0.00281 0.07924 19 A3 -0.02543 0.02543 -0.00048 0.08267 20 A4 0.04436 -0.04436 0.00000 0.08320 21 A5 0.00828 -0.00828 -0.00827 0.08465 22 A6 -0.02341 0.02341 0.00000 0.10232 23 A7 -0.00042 0.00042 0.00000 0.12239 24 A8 -0.01271 0.01271 0.00864 0.15914 25 A9 0.01315 -0.01315 0.00000 0.15967 26 A10 -0.11161 0.11161 -0.01926 0.16154 27 A11 0.03999 -0.03999 0.00000 0.17758 28 A12 0.02603 -0.02603 0.01440 0.32408 29 A13 -0.04526 0.04526 -0.00293 0.36025 30 A14 -0.00762 0.00762 -0.00170 0.36045 31 A15 0.02828 -0.02828 0.00000 0.36045 32 A16 -0.11161 0.11161 0.00000 0.36045 33 A17 -0.00762 0.00762 -0.00161 0.36053 34 A18 -0.04526 0.04526 -0.00073 0.36056 35 A19 0.02603 -0.02603 0.00000 0.36059 36 A20 0.03999 -0.03999 0.00000 0.36059 37 A21 0.02828 -0.02828 0.00000 0.36367 38 A22 -0.00042 0.00042 0.00203 0.36373 39 A23 0.01315 -0.01315 0.00000 0.39221 40 A24 -0.01271 0.01271 -0.00384 0.39621 41 A25 0.11101 -0.11101 0.00000 0.41613 42 A26 0.00828 -0.00828 -0.04552 0.49768 43 A27 0.04436 -0.04436 0.000001000.00000 44 A28 -0.02543 0.02543 0.000001000.00000 45 A29 -0.02729 0.02729 0.000001000.00000 46 A30 -0.02341 0.02341 0.000001000.00000 47 D1 0.05577 -0.05577 0.000001000.00000 48 D2 0.05505 -0.05505 0.000001000.00000 49 D3 0.17046 -0.17046 0.000001000.00000 50 D4 0.16974 -0.16974 0.000001000.00000 51 D5 -0.01324 0.01324 0.000001000.00000 52 D6 -0.01396 0.01396 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00879 0.00879 0.000001000.00000 55 D9 -0.00606 0.00606 0.000001000.00000 56 D10 0.00606 -0.00606 0.000001000.00000 57 D11 -0.00273 0.00273 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00879 -0.00879 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00273 -0.00273 0.000001000.00000 62 D16 0.05488 -0.05488 0.000001000.00000 63 D17 0.16797 -0.16797 0.000001000.00000 64 D18 -0.01322 0.01322 0.000001000.00000 65 D19 0.05474 -0.05474 0.000001000.00000 66 D20 0.16783 -0.16783 0.000001000.00000 67 D21 -0.01336 0.01336 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00383 0.00383 0.000001000.00000 70 D24 0.00054 -0.00054 0.000001000.00000 71 D25 -0.00054 0.00054 0.000001000.00000 72 D26 -0.00437 0.00437 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00383 -0.00383 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00437 -0.00437 0.000001000.00000 77 D31 -0.05488 0.05488 0.000001000.00000 78 D32 -0.05474 0.05474 0.000001000.00000 79 D33 0.01322 -0.01322 0.000001000.00000 80 D34 0.01336 -0.01336 0.000001000.00000 81 D35 -0.16797 0.16797 0.000001000.00000 82 D36 -0.16783 0.16783 0.000001000.00000 83 D37 -0.05577 0.05577 0.000001000.00000 84 D38 0.01324 -0.01324 0.000001000.00000 85 D39 -0.17046 0.17046 0.000001000.00000 86 D40 -0.05505 0.05505 0.000001000.00000 87 D41 0.01396 -0.01396 0.000001000.00000 88 D42 -0.16974 0.16974 0.000001000.00000 RFO step: Lambda0=7.925106866D-04 Lambda=-1.73901396D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05823679 RMS(Int)= 0.00315698 Iteration 2 RMS(Cart)= 0.00331724 RMS(Int)= 0.00123544 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00123539 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123539 ClnCor: largest displacement from symmetrization is 9.87D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64813 -0.03128 0.00000 -0.02869 -0.02869 2.61944 R2 4.60183 0.01935 0.00000 0.00693 0.00673 4.60856 R3 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03732 -0.00290 0.00000 -0.00386 -0.00386 2.03346 R5 2.61454 -0.03197 0.00000 -0.02106 -0.02106 2.59347 R6 2.02081 -0.00006 0.00000 0.01793 0.01793 2.03875 R7 4.80748 0.02947 0.00000 -0.09531 -0.09511 4.71238 R8 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R9 2.03761 -0.00143 0.00000 -0.00119 -0.00119 2.03642 R10 2.61454 -0.03197 0.00000 -0.02106 -0.02106 2.59347 R11 2.03761 -0.00143 0.00000 -0.00119 -0.00119 2.03642 R12 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R13 2.64813 -0.03128 0.00000 -0.02869 -0.02869 2.61944 R14 2.02081 -0.00006 0.00000 0.01793 0.01793 2.03875 R15 2.03732 -0.00290 0.00000 -0.00386 -0.00386 2.03346 R16 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51618 0.01461 0.00000 0.03715 0.04040 1.55659 A2 2.09846 -0.00199 0.00000 0.00368 0.00370 2.10216 A3 2.07608 -0.00109 0.00000 0.01050 0.01036 2.08644 A4 1.75070 0.00224 0.00000 -0.04915 -0.05079 1.69991 A5 1.86082 -0.01933 0.00000 -0.04526 -0.04661 1.81421 A6 2.01255 0.00395 0.00000 0.01229 0.01034 2.02289 A7 2.21051 0.00351 0.00000 -0.05204 -0.05356 2.15695 A8 2.03459 -0.00254 0.00000 0.02213 0.02091 2.05549 A9 2.03635 -0.00172 0.00000 0.02467 0.02331 2.05967 A10 1.47604 0.01240 0.00000 0.05721 0.06038 1.53642 A11 2.09501 -0.00128 0.00000 0.00757 0.00811 2.10312 A12 2.07363 -0.00134 0.00000 0.00957 0.00996 2.08359 A13 1.90701 -0.00175 0.00000 -0.06332 -0.06592 1.84110 A14 1.84946 -0.02007 0.00000 -0.05117 -0.05241 1.79705 A15 1.96573 0.00744 0.00000 0.01630 0.01335 1.97908 A16 1.47604 0.01240 0.00000 0.05721 0.06038 1.53642 A17 1.84946 -0.02007 0.00000 -0.05117 -0.05241 1.79705 A18 1.90701 -0.00175 0.00000 -0.06332 -0.06592 1.84110 A19 2.07363 -0.00134 0.00000 0.00957 0.00996 2.08359 A20 2.09501 -0.00128 0.00000 0.00757 0.00811 2.10312 A21 1.96573 0.00744 0.00000 0.01630 0.01335 1.97908 A22 2.21051 0.00351 0.00000 -0.05204 -0.05356 2.15695 A23 2.03635 -0.00172 0.00000 0.02467 0.02331 2.05967 A24 2.03459 -0.00254 0.00000 0.02213 0.02091 2.05549 A25 1.51618 0.01461 0.00000 0.03715 0.04040 1.55659 A26 1.86082 -0.01933 0.00000 -0.04526 -0.04661 1.81421 A27 1.75070 0.00224 0.00000 -0.04915 -0.05079 1.69991 A28 2.07608 -0.00109 0.00000 0.01050 0.01036 2.08644 A29 2.09846 -0.00199 0.00000 0.00368 0.00370 2.10216 A30 2.01255 0.00395 0.00000 0.01229 0.01034 2.02289 D1 1.73026 -0.02613 0.00000 -0.10945 -0.10875 1.62151 D2 -1.34559 -0.01179 0.00000 -0.01152 -0.01165 -1.35724 D3 -2.80566 -0.01512 0.00000 -0.14458 -0.14374 -2.94940 D4 0.40167 -0.00078 0.00000 -0.04665 -0.04664 0.35504 D5 -0.14215 -0.01203 0.00000 -0.07956 -0.07950 -0.22165 D6 3.06519 0.00231 0.00000 0.01837 0.01760 3.08278 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08242 -0.00138 0.00000 -0.01784 -0.01729 -2.09971 D9 2.09739 0.00068 0.00000 0.00829 0.00762 2.10501 D10 -2.09739 -0.00068 0.00000 -0.00829 -0.00762 -2.10501 D11 2.10337 -0.00206 0.00000 -0.02613 -0.02491 2.07846 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08242 0.00138 0.00000 0.01784 0.01729 2.09971 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10337 0.00206 0.00000 0.02613 0.02491 -2.07846 D16 -1.71031 0.02723 0.00000 0.10108 0.09961 -1.61071 D17 2.66804 0.02221 0.00000 0.14062 0.13959 2.80763 D18 0.12669 0.01097 0.00000 0.07425 0.07395 0.20063 D19 1.36548 0.01285 0.00000 0.00298 0.00220 1.36768 D20 -0.53936 0.00783 0.00000 0.04252 0.04219 -0.49717 D21 -3.08071 -0.00341 0.00000 -0.02385 -0.02346 -3.10417 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06726 0.00106 0.00000 0.02323 0.02233 2.08959 D24 -2.09370 -0.00279 0.00000 -0.02218 -0.02097 -2.11466 D25 2.09370 0.00279 0.00000 0.02218 0.02097 2.11466 D26 -2.12223 0.00385 0.00000 0.04542 0.04330 -2.07894 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06726 -0.00106 0.00000 -0.02323 -0.02233 -2.08959 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12223 -0.00385 0.00000 -0.04542 -0.04330 2.07894 D31 1.71031 -0.02723 0.00000 -0.10108 -0.09961 1.61071 D32 -1.36548 -0.01285 0.00000 -0.00298 -0.00220 -1.36768 D33 -0.12669 -0.01097 0.00000 -0.07425 -0.07395 -0.20063 D34 3.08071 0.00341 0.00000 0.02385 0.02346 3.10417 D35 -2.66804 -0.02221 0.00000 -0.14062 -0.13959 -2.80763 D36 0.53936 -0.00783 0.00000 -0.04252 -0.04219 0.49717 D37 -1.73026 0.02613 0.00000 0.10945 0.10875 -1.62151 D38 0.14215 0.01203 0.00000 0.07956 0.07950 0.22165 D39 2.80566 0.01512 0.00000 0.14458 0.14374 2.94940 D40 1.34559 0.01179 0.00000 0.01152 0.01165 1.35724 D41 -3.06519 -0.00231 0.00000 -0.01837 -0.01760 -3.08278 D42 -0.40167 0.00078 0.00000 0.04665 0.04664 -0.35504 Item Value Threshold Converged? Maximum Force 0.031966 0.000450 NO RMS Force 0.012374 0.000300 NO Maximum Displacement 0.186160 0.001800 NO RMS Displacement 0.059609 0.001200 NO Predicted change in Energy=-2.661293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.589317 1.685013 -0.036168 2 6 0 -6.151091 2.935445 0.169343 3 6 0 -5.837039 4.041296 -0.580301 4 6 0 -4.090122 4.587027 1.113485 5 6 0 -4.470257 3.460532 1.799057 6 6 0 -3.880886 2.218721 1.620303 7 1 0 -5.993011 0.819506 0.455446 8 1 0 -6.753313 3.076862 1.053235 9 1 0 -5.365915 3.510280 2.398437 10 1 0 -2.957112 2.143578 1.073589 11 1 0 -4.090818 1.413745 2.299786 12 1 0 -5.028908 1.496356 -0.935197 13 1 0 -6.494263 4.892367 -0.599464 14 1 0 -5.266109 3.921118 -1.486321 15 1 0 -3.180497 4.572656 0.535860 16 1 0 -4.344996 5.563791 1.484436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386148 0.000000 3 C 2.430950 1.372407 0.000000 4 C 3.462798 2.804768 2.493682 0.000000 5 C 2.787976 2.399351 2.804768 1.372407 0.000000 6 C 2.438744 2.787976 3.462798 2.430950 1.386148 7 H 1.074130 2.141037 3.387776 4.271793 3.331529 8 H 2.116349 1.078859 2.106687 3.062158 2.432241 9 H 3.051034 2.432241 3.062158 2.106687 1.078859 10 H 2.893154 3.412655 3.825005 2.693649 2.133138 11 H 2.788506 3.331529 4.271793 3.387776 2.141037 12 H 1.076058 2.133138 2.693649 3.825005 3.412655 13 H 3.379844 2.130346 1.075468 2.967713 3.449587 14 H 2.684692 2.120369 1.077625 2.930080 3.411630 15 H 3.803696 3.411630 2.930080 1.077625 2.120369 16 H 4.348044 3.449587 2.967713 1.075468 2.130346 6 7 8 9 10 6 C 0.000000 7 H 2.788506 0.000000 8 H 3.051034 2.455823 0.000000 9 H 2.116349 3.377681 1.980477 0.000000 10 H 1.076058 3.369266 3.909294 3.070087 0.000000 11 H 1.074130 2.715336 3.377681 2.455823 1.822500 12 H 2.893154 1.822500 3.070087 3.909294 2.957441 13 H 4.348044 4.237013 2.468720 3.488658 4.781880 14 H 3.803696 3.730796 3.061680 3.907696 3.878692 15 H 2.684692 4.690718 3.907696 3.061680 2.497893 16 H 3.379844 5.126696 3.488658 2.468720 3.713875 11 12 13 14 15 11 H 0.000000 12 H 3.369266 0.000000 13 H 5.126696 3.713875 0.000000 14 H 4.690718 2.497893 1.799500 0.000000 15 H 3.730796 3.878692 3.517416 2.977162 0.000000 16 H 4.237013 4.781880 3.068028 3.517416 1.799500 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753639 0.975796 1.219372 2 6 0 -0.400209 0.207907 1.199676 3 6 0 -0.400209 -1.163690 1.246841 4 6 0 -0.400209 -1.163690 -1.246841 5 6 0 -0.400209 0.207907 -1.199676 6 6 0 0.753639 0.975796 -1.219372 7 1 0 0.697232 2.039491 1.357668 8 1 0 -1.333114 0.707666 0.990239 9 1 0 -1.333114 0.707666 -0.990239 10 1 0 1.691869 0.517140 -1.478720 11 1 0 0.697232 2.039491 -1.357668 12 1 0 1.691869 0.517140 1.478720 13 1 0 -1.287088 -1.699981 1.534014 14 1 0 0.511771 -1.684391 1.488581 15 1 0 0.511771 -1.684391 -1.488581 16 1 0 -1.287088 -1.699981 -1.534014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573948 3.4861004 2.2754382 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4140106079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000000 0.000000 0.015667 Ang= 1.80 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554320393 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001408975 0.015916034 0.012040145 2 6 -0.023414462 -0.018198817 -0.038682859 3 6 -0.004311571 -0.006583091 0.000188502 4 6 0.001759363 -0.004686553 0.006074795 5 6 0.041959672 0.002223833 0.024702997 6 6 -0.016312126 0.010380024 -0.005141990 7 1 0.003694577 0.002057740 0.003423273 8 1 -0.006081859 -0.003121766 -0.010392344 9 1 0.010734605 0.002131638 0.005912666 10 1 -0.003487442 -0.000712755 -0.002249958 11 1 -0.003820374 -0.000289904 -0.003863120 12 1 0.002295219 0.001093728 0.003356831 13 1 0.007751601 0.004494500 0.011250646 14 1 0.003891891 -0.000271059 0.004499257 15 1 -0.004126635 -0.002776018 -0.003275395 16 1 -0.011941432 -0.001657534 -0.007843447 ------------------------------------------------------------------- Cartesian Forces: Max 0.041959672 RMS 0.011694781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019405709 RMS 0.007933893 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22062 0.00647 0.01193 0.01816 0.01968 Eigenvalues --- 0.02229 0.03479 0.04491 0.05444 0.05718 Eigenvalues --- 0.05747 0.05935 0.06399 0.07291 0.07304 Eigenvalues --- 0.07643 0.07820 0.08100 0.08129 0.08304 Eigenvalues --- 0.08512 0.09967 0.12607 0.15770 0.15771 Eigenvalues --- 0.16193 0.17603 0.32361 0.36040 0.36045 Eigenvalues --- 0.36045 0.36046 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38868 0.39313 0.40668 Eigenvalues --- 0.41487 0.495481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56336 -0.56055 0.18600 0.18600 -0.17789 R10 D35 D17 D36 D20 1 -0.17789 -0.14760 0.14760 -0.13901 0.13901 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06549 0.18600 0.00111 -0.22062 2 R2 -0.57247 -0.56055 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03409 0.01193 4 R4 0.00331 -0.00097 0.00000 0.01816 5 R5 -0.06661 -0.17789 0.00000 0.01968 6 R6 0.00003 0.01979 0.01248 0.02229 7 R7 0.57498 0.56336 0.00000 0.03479 8 R8 -0.00423 -0.00250 0.00000 0.04491 9 R9 -0.00340 0.00094 -0.01720 0.05444 10 R10 -0.06661 -0.17789 0.00221 0.05718 11 R11 -0.00340 0.00094 0.00000 0.05747 12 R12 -0.00423 -0.00250 0.00000 0.05935 13 R13 0.06549 0.18600 0.00043 0.06399 14 R14 0.00003 0.01979 0.00222 0.07291 15 R15 0.00331 -0.00097 0.00000 0.07304 16 R16 0.00408 -0.00111 0.00000 0.07643 17 A1 0.11190 0.10989 0.00834 0.07820 18 A2 -0.02397 -0.02034 0.00000 0.08100 19 A3 -0.02215 -0.02703 -0.00080 0.08129 20 A4 0.04071 -0.00187 -0.00344 0.08304 21 A5 0.00832 0.02301 -0.00501 0.08512 22 A6 -0.01907 -0.00609 0.00000 0.09967 23 A7 -0.00023 -0.04480 0.00000 0.12607 24 A8 -0.01290 0.02428 0.00920 0.15770 25 A9 0.01295 0.01899 0.00000 0.15771 26 A10 -0.10952 -0.10914 -0.02206 0.16193 27 A11 0.03660 0.03207 0.00000 0.17603 28 A12 0.02309 0.03040 0.02084 0.32361 29 A13 -0.04164 -0.02053 -0.00322 0.36040 30 A14 -0.01104 -0.00271 0.00000 0.36045 31 A15 0.02382 0.00684 0.00000 0.36045 32 A16 -0.10952 -0.10914 -0.00036 0.36046 33 A17 -0.01104 -0.00271 -0.00025 0.36056 34 A18 -0.04164 -0.02053 0.00000 0.36059 35 A19 0.02309 0.03040 0.00000 0.36059 36 A20 0.03660 0.03207 -0.00245 0.36063 37 A21 0.02382 0.00684 0.00000 0.36367 38 A22 -0.00023 -0.04480 -0.01444 0.38868 39 A23 0.01295 0.01899 0.00000 0.39313 40 A24 -0.01290 0.02428 -0.00633 0.40668 41 A25 0.11190 0.10989 0.00000 0.41487 42 A26 0.00832 0.02301 -0.05036 0.49548 43 A27 0.04071 -0.00187 0.000001000.00000 44 A28 -0.02215 -0.02703 0.000001000.00000 45 A29 -0.02397 -0.02034 0.000001000.00000 46 A30 -0.01907 -0.00609 0.000001000.00000 47 D1 0.05708 0.05583 0.000001000.00000 48 D2 0.05728 0.06484 0.000001000.00000 49 D3 0.16893 0.11726 0.000001000.00000 50 D4 0.16912 0.12628 0.000001000.00000 51 D5 -0.01478 -0.03118 0.000001000.00000 52 D6 -0.01459 -0.02216 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00933 -0.00559 0.000001000.00000 55 D9 -0.00582 -0.00501 0.000001000.00000 56 D10 0.00582 0.00501 0.000001000.00000 57 D11 -0.00350 -0.00058 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00933 0.00559 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00350 0.00058 0.000001000.00000 62 D16 0.06158 0.06213 0.000001000.00000 63 D17 0.17132 0.14760 0.000001000.00000 64 D18 -0.01134 -0.00022 0.000001000.00000 65 D19 0.05913 0.05354 0.000001000.00000 66 D20 0.16887 0.13901 0.000001000.00000 67 D21 -0.01379 -0.00881 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00411 0.00428 0.000001000.00000 70 D24 0.00022 0.00216 0.000001000.00000 71 D25 -0.00022 -0.00216 0.000001000.00000 72 D26 -0.00433 0.00213 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00411 -0.00428 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00433 -0.00213 0.000001000.00000 77 D31 -0.06158 -0.06213 0.000001000.00000 78 D32 -0.05913 -0.05354 0.000001000.00000 79 D33 0.01134 0.00022 0.000001000.00000 80 D34 0.01379 0.00881 0.000001000.00000 81 D35 -0.17132 -0.14760 0.000001000.00000 82 D36 -0.16887 -0.13901 0.000001000.00000 83 D37 -0.05708 -0.05583 0.000001000.00000 84 D38 0.01478 0.03118 0.000001000.00000 85 D39 -0.16893 -0.11726 0.000001000.00000 86 D40 -0.05728 -0.06484 0.000001000.00000 87 D41 0.01459 0.02216 0.000001000.00000 88 D42 -0.16912 -0.12628 0.000001000.00000 RFO step: Lambda0=5.550907306D-06 Lambda=-3.89550528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.07439655 RMS(Int)= 0.00356453 Iteration 2 RMS(Cart)= 0.00431872 RMS(Int)= 0.00130612 Iteration 3 RMS(Cart)= 0.00002073 RMS(Int)= 0.00130602 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130602 ClnCor: largest displacement from symmetrization is 5.99D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 -0.01713 0.00000 -0.01037 -0.01036 2.60908 R2 4.60856 0.00938 0.00000 -0.09869 -0.09853 4.51002 R3 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R4 2.03346 -0.00180 0.00000 -0.00418 -0.00418 2.02928 R5 2.59347 -0.00933 0.00000 0.00527 0.00527 2.59874 R6 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03289 R7 4.71238 0.01169 0.00000 -0.15283 -0.15299 4.55939 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03642 -0.00169 0.00000 -0.00478 -0.00478 2.03163 R10 2.59347 -0.00933 0.00000 0.00527 0.00527 2.59874 R11 2.03642 -0.00169 0.00000 -0.00478 -0.00478 2.03163 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61944 -0.01713 0.00000 -0.01037 -0.01036 2.60908 R14 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03289 R15 2.03346 -0.00180 0.00000 -0.00418 -0.00418 2.02928 R16 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 A1 1.55659 0.01071 0.00000 0.06139 0.06350 1.62009 A2 2.10216 -0.00063 0.00000 0.00905 0.00904 2.11119 A3 2.08644 -0.00080 0.00000 -0.00175 -0.00077 2.08567 A4 1.69991 0.00232 0.00000 -0.02478 -0.02637 1.67354 A5 1.81421 -0.01480 0.00000 -0.07348 -0.07431 1.73990 A6 2.02289 0.00199 0.00000 0.00714 0.00528 2.02817 A7 2.15695 0.00591 0.00000 -0.02625 -0.02725 2.12969 A8 2.05549 -0.00391 0.00000 0.00633 0.00510 2.06059 A9 2.05967 -0.00332 0.00000 0.00757 0.00628 2.06595 A10 1.53642 0.01035 0.00000 0.07260 0.07436 1.61078 A11 2.10312 -0.00056 0.00000 0.01232 0.01331 2.11643 A12 2.08359 -0.00124 0.00000 -0.00088 0.00038 2.08398 A13 1.84110 -0.00221 0.00000 -0.06634 -0.06824 1.77285 A14 1.79705 -0.01524 0.00000 -0.07870 -0.07970 1.71735 A15 1.97908 0.00499 0.00000 0.02383 0.01917 1.99826 A16 1.53642 0.01035 0.00000 0.07260 0.07436 1.61078 A17 1.79705 -0.01524 0.00000 -0.07870 -0.07970 1.71735 A18 1.84110 -0.00221 0.00000 -0.06634 -0.06824 1.77285 A19 2.08359 -0.00124 0.00000 -0.00088 0.00038 2.08398 A20 2.10312 -0.00056 0.00000 0.01232 0.01331 2.11643 A21 1.97908 0.00499 0.00000 0.02383 0.01917 1.99826 A22 2.15695 0.00591 0.00000 -0.02625 -0.02725 2.12969 A23 2.05967 -0.00332 0.00000 0.00757 0.00628 2.06595 A24 2.05549 -0.00391 0.00000 0.00633 0.00510 2.06059 A25 1.55659 0.01071 0.00000 0.06139 0.06350 1.62009 A26 1.81421 -0.01480 0.00000 -0.07348 -0.07431 1.73990 A27 1.69991 0.00232 0.00000 -0.02478 -0.02637 1.67354 A28 2.08644 -0.00080 0.00000 -0.00175 -0.00077 2.08567 A29 2.10216 -0.00063 0.00000 0.00905 0.00904 2.11119 A30 2.02289 0.00199 0.00000 0.00714 0.00528 2.02817 D1 1.62151 -0.01928 0.00000 -0.12933 -0.12885 1.49266 D2 -1.35724 -0.00930 0.00000 -0.04011 -0.04015 -1.39739 D3 -2.94940 -0.01029 0.00000 -0.12118 -0.12042 -3.06982 D4 0.35504 -0.00032 0.00000 -0.03196 -0.03172 0.32331 D5 -0.22165 -0.00828 0.00000 -0.07984 -0.07985 -0.30150 D6 3.08278 0.00170 0.00000 0.00938 0.00885 3.09163 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09971 -0.00026 0.00000 -0.00588 -0.00463 -2.10433 D9 2.10501 0.00103 0.00000 0.01639 0.01606 2.12107 D10 -2.10501 -0.00103 0.00000 -0.01639 -0.01606 -2.12107 D11 2.07846 -0.00129 0.00000 -0.02227 -0.02068 2.05778 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09971 0.00026 0.00000 0.00588 0.00463 2.10433 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07846 0.00129 0.00000 0.02227 0.02068 -2.05778 D16 -1.61071 0.01941 0.00000 0.12372 0.12319 -1.48752 D17 2.80763 0.01581 0.00000 0.15561 0.15499 2.96263 D18 0.20063 0.00763 0.00000 0.07443 0.07411 0.27474 D19 1.36768 0.00936 0.00000 0.03419 0.03412 1.40180 D20 -0.49717 0.00577 0.00000 0.06607 0.06592 -0.43125 D21 -3.10417 -0.00242 0.00000 -0.01511 -0.01496 -3.11913 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08959 -0.00014 0.00000 0.00969 0.00778 2.09737 D24 -2.11466 -0.00227 0.00000 -0.02643 -0.02462 -2.13928 D25 2.11466 0.00227 0.00000 0.02643 0.02462 2.13928 D26 -2.07894 0.00213 0.00000 0.03611 0.03240 -2.04653 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08959 0.00014 0.00000 -0.00969 -0.00778 -2.09737 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07894 -0.00213 0.00000 -0.03611 -0.03240 2.04653 D31 1.61071 -0.01941 0.00000 -0.12372 -0.12319 1.48752 D32 -1.36768 -0.00936 0.00000 -0.03419 -0.03412 -1.40180 D33 -0.20063 -0.00763 0.00000 -0.07443 -0.07411 -0.27474 D34 3.10417 0.00242 0.00000 0.01511 0.01496 3.11913 D35 -2.80763 -0.01581 0.00000 -0.15561 -0.15499 -2.96263 D36 0.49717 -0.00577 0.00000 -0.06607 -0.06592 0.43125 D37 -1.62151 0.01928 0.00000 0.12933 0.12885 -1.49266 D38 0.22165 0.00828 0.00000 0.07984 0.07985 0.30150 D39 2.94940 0.01029 0.00000 0.12118 0.12042 3.06982 D40 1.35724 0.00930 0.00000 0.04011 0.04015 1.39739 D41 -3.08278 -0.00170 0.00000 -0.00938 -0.00885 -3.09163 D42 -0.35504 0.00032 0.00000 0.03196 0.03172 -0.32331 Item Value Threshold Converged? Maximum Force 0.019406 0.000450 NO RMS Force 0.007934 0.000300 NO Maximum Displacement 0.210889 0.001800 NO RMS Displacement 0.075015 0.001200 NO Predicted change in Energy=-2.315783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.576823 1.700247 -0.015578 2 6 0 -6.207356 2.918359 0.142104 3 6 0 -5.810254 4.039727 -0.547825 4 6 0 -4.120051 4.567741 1.090972 5 6 0 -4.440137 3.470432 1.855576 6 6 0 -3.904920 2.222544 1.605475 7 1 0 -5.941139 0.821576 0.481232 8 1 0 -6.864911 3.042573 0.984390 9 1 0 -5.291950 3.533961 2.509512 10 1 0 -3.026734 2.136807 0.993441 11 1 0 -4.115033 1.392045 2.251799 12 1 0 -4.951847 1.535409 -0.873122 13 1 0 -6.402418 4.935897 -0.543195 14 1 0 -5.170026 3.932992 -1.404880 15 1 0 -3.259864 4.529720 0.447187 16 1 0 -4.410192 5.558262 1.388440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380664 0.000000 3 C 2.410590 1.375195 0.000000 4 C 3.401346 2.824474 2.412725 0.000000 5 C 2.815462 2.522664 2.824474 1.375195 0.000000 6 C 2.386601 2.815462 3.401346 2.410590 1.380664 7 H 1.073131 2.140649 3.381211 4.209738 3.340399 8 H 2.112096 1.075757 2.110522 3.141934 2.611810 9 H 3.133646 2.611810 3.141934 2.110522 1.075757 10 H 2.776987 3.384074 3.707370 2.667263 2.125921 11 H 2.715294 3.340399 4.209738 3.381211 2.140649 12 H 1.073847 2.125921 2.667263 3.707370 3.384074 13 H 3.380743 2.139660 1.074151 2.831120 3.428154 14 H 2.660976 2.121013 1.075094 2.781120 3.373021 15 H 3.686240 3.373021 2.781120 1.075094 2.121013 16 H 4.268088 3.428154 2.831120 1.074151 2.139660 6 7 8 9 10 6 C 0.000000 7 H 2.715294 0.000000 8 H 3.133646 2.457509 0.000000 9 H 2.112096 3.448535 2.245365 0.000000 10 H 1.073847 3.238201 3.943614 3.062958 0.000000 11 H 1.073131 2.606723 3.448535 2.457509 1.822781 12 H 2.776987 1.822781 3.062958 3.943614 2.748054 13 H 4.268088 4.264958 2.476306 3.538020 4.646655 14 H 3.686240 3.719267 3.061714 3.936566 3.684009 15 H 2.660976 4.576104 3.936566 3.061714 2.465517 16 H 3.380743 5.059942 3.538020 2.476306 3.711648 11 12 13 14 15 11 H 0.000000 12 H 3.238201 0.000000 13 H 5.059942 3.711648 0.000000 14 H 4.576104 2.465517 1.807515 0.000000 15 H 3.719267 3.684009 3.319862 2.726711 0.000000 16 H 4.264958 4.646655 2.843856 3.319862 1.807515 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759559 0.957576 1.193301 2 6 0 -0.406968 0.222172 1.261332 3 6 0 -0.406968 -1.151924 1.206362 4 6 0 -0.406968 -1.151924 -1.206362 5 6 0 -0.406968 0.222172 -1.261332 6 6 0 0.759559 0.957576 -1.193301 7 1 0 0.746521 2.024968 1.303362 8 1 0 -1.340039 0.739287 1.122682 9 1 0 -1.340039 0.739287 -1.122682 10 1 0 1.701012 0.473684 -1.374027 11 1 0 0.746521 2.024968 -1.303362 12 1 0 1.701012 0.473684 1.374027 13 1 0 -1.293758 -1.718436 1.421928 14 1 0 0.512525 -1.686446 1.363355 15 1 0 0.512525 -1.686446 -1.363355 16 1 0 -1.293758 -1.718436 -1.421928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799183 3.5214519 2.3071308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0599610949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005822 Ang= 0.67 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577170261 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001790548 0.010148921 0.013576632 2 6 -0.007572677 -0.011168596 -0.027991754 3 6 0.000366875 -0.000229125 0.007000926 4 6 -0.006585411 -0.002400995 0.000260086 5 6 0.029922865 0.000544880 0.008363404 6 6 -0.015998969 0.004591539 -0.003671837 7 1 0.000970355 0.001181807 0.001000640 8 1 -0.005224515 -0.001578945 -0.005961806 9 1 0.006061070 0.001946632 0.004980542 10 1 -0.001463834 -0.001044992 -0.001696841 11 1 -0.001296678 0.000473594 -0.001197444 12 1 0.001908142 0.000008402 0.001572581 13 1 0.003794340 0.001354172 0.007001104 14 1 0.002056484 -0.000313454 0.001949333 15 1 -0.001720941 -0.001493508 -0.001713206 16 1 -0.007007654 -0.002020333 -0.003472361 ------------------------------------------------------------------- Cartesian Forces: Max 0.029922865 RMS 0.007782223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012859779 RMS 0.004968222 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 --- -0.22013 0.00625 0.01546 0.01747 0.02011 Eigenvalues --- 0.02401 0.03706 0.04721 0.05577 0.05842 Eigenvalues --- 0.05902 0.06159 0.06728 0.07185 0.07424 Eigenvalues --- 0.07685 0.07826 0.07856 0.07935 0.08552 Eigenvalues --- 0.08922 0.09471 0.13339 0.15460 0.15481 Eigenvalues --- 0.16089 0.17845 0.32190 0.36043 0.36045 Eigenvalues --- 0.36045 0.36047 0.36057 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.38837 0.39343 0.40698 Eigenvalues --- 0.41439 0.492171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56915 -0.56104 0.18566 0.18566 -0.17773 R10 D35 D17 D36 D20 1 -0.17773 -0.14423 0.14423 -0.13838 0.13838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06528 0.18566 -0.00116 -0.22013 2 R2 -0.57369 -0.56104 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02445 0.01546 4 R4 0.00326 -0.00095 0.00000 0.01747 5 R5 -0.06658 -0.17773 0.00000 0.02011 6 R6 -0.00002 0.01979 0.01461 0.02401 7 R7 0.57406 0.56915 0.00000 0.03706 8 R8 -0.00426 -0.00246 0.00000 0.04721 9 R9 -0.00345 0.00098 0.00534 0.05577 10 R10 -0.06658 -0.17773 0.00000 0.05842 11 R11 -0.00345 0.00098 -0.01212 0.05902 12 R12 -0.00426 -0.00246 0.00000 0.06159 13 R13 0.06528 0.18566 0.00067 0.06728 14 R14 -0.00002 0.01979 0.00170 0.07185 15 R15 0.00326 -0.00095 0.00000 0.07424 16 R16 0.00405 -0.00110 0.00000 0.07685 17 A1 0.11121 0.10750 0.00240 0.07826 18 A2 -0.02437 -0.02017 0.00000 0.07856 19 A3 -0.01831 -0.02362 -0.00111 0.07935 20 A4 0.03973 -0.00180 -0.00236 0.08552 21 A5 0.00829 0.02477 -0.00078 0.08922 22 A6 -0.01576 -0.00426 0.00000 0.09471 23 A7 -0.00059 -0.04337 0.00000 0.13339 24 A8 -0.01276 0.02289 0.00000 0.15460 25 A9 0.01283 0.01842 0.00348 0.15481 26 A10 -0.10713 -0.10348 -0.01177 0.16089 27 A11 0.03377 0.02801 0.00000 0.17845 28 A12 0.01854 0.02567 0.01405 0.32190 29 A13 -0.04112 -0.02182 -0.00070 0.36043 30 A14 -0.01292 -0.00304 0.00000 0.36045 31 A15 0.01878 0.00362 0.00000 0.36045 32 A16 -0.10713 -0.10348 -0.00014 0.36047 33 A17 -0.01292 -0.00304 -0.00041 0.36057 34 A18 -0.04112 -0.02182 0.00000 0.36059 35 A19 0.01854 0.02567 0.00000 0.36059 36 A20 0.03377 0.02801 -0.00143 0.36062 37 A21 0.01878 0.00362 0.00000 0.36367 38 A22 -0.00059 -0.04337 -0.00689 0.38837 39 A23 0.01283 0.01842 0.00000 0.39343 40 A24 -0.01276 0.02289 -0.00308 0.40698 41 A25 0.11121 0.10750 0.00000 0.41439 42 A26 0.00829 0.02477 -0.02757 0.49217 43 A27 0.03973 -0.00180 0.000001000.00000 44 A28 -0.01831 -0.02362 0.000001000.00000 45 A29 -0.02437 -0.02017 0.000001000.00000 46 A30 -0.01576 -0.00426 0.000001000.00000 47 D1 0.05666 0.05889 0.000001000.00000 48 D2 0.05724 0.06530 0.000001000.00000 49 D3 0.16821 0.11998 0.000001000.00000 50 D4 0.16879 0.12639 0.000001000.00000 51 D5 -0.01547 -0.02925 0.000001000.00000 52 D6 -0.01489 -0.02284 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00780 -0.00412 0.000001000.00000 55 D9 -0.00305 -0.00439 0.000001000.00000 56 D10 0.00305 0.00439 0.000001000.00000 57 D11 -0.00475 0.00027 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00780 0.00412 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00475 -0.00027 0.000001000.00000 62 D16 0.06392 0.05789 0.000001000.00000 63 D17 0.17435 0.14423 0.000001000.00000 64 D18 -0.01058 -0.00198 0.000001000.00000 65 D19 0.05980 0.05204 0.000001000.00000 66 D20 0.17022 0.13838 0.000001000.00000 67 D21 -0.01471 -0.00783 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00359 0.00570 0.000001000.00000 70 D24 0.00112 0.00266 0.000001000.00000 71 D25 -0.00112 -0.00266 0.000001000.00000 72 D26 -0.00471 0.00304 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00359 -0.00570 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00471 -0.00304 0.000001000.00000 77 D31 -0.06392 -0.05789 0.000001000.00000 78 D32 -0.05980 -0.05204 0.000001000.00000 79 D33 0.01058 0.00198 0.000001000.00000 80 D34 0.01471 0.00783 0.000001000.00000 81 D35 -0.17435 -0.14423 0.000001000.00000 82 D36 -0.17022 -0.13838 0.000001000.00000 83 D37 -0.05666 -0.05889 0.000001000.00000 84 D38 0.01547 0.02925 0.000001000.00000 85 D39 -0.16821 -0.11998 0.000001000.00000 86 D40 -0.05724 -0.06530 0.000001000.00000 87 D41 0.01489 0.02284 0.000001000.00000 88 D42 -0.16879 -0.12639 0.000001000.00000 RFO step: Lambda0=6.165315494D-06 Lambda=-2.45872186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06686182 RMS(Int)= 0.00227443 Iteration 2 RMS(Cart)= 0.00329059 RMS(Int)= 0.00062757 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00062755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062755 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 -0.00962 0.00000 -0.00589 -0.00588 2.60320 R2 4.51002 0.00204 0.00000 -0.14242 -0.14233 4.36769 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02634 R4 2.02928 -0.00015 0.00000 0.00003 0.00003 2.02931 R5 2.59874 -0.00552 0.00000 -0.00135 -0.00136 2.59739 R6 2.03289 -0.00166 0.00000 0.00078 0.00078 2.03366 R7 4.55939 0.00069 0.00000 -0.17738 -0.17747 4.38192 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03163 -0.00030 0.00000 -0.00115 -0.00115 2.03048 R10 2.59874 -0.00552 0.00000 -0.00135 -0.00136 2.59739 R11 2.03163 -0.00030 0.00000 -0.00115 -0.00115 2.03048 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60908 -0.00962 0.00000 -0.00589 -0.00588 2.60320 R14 2.03289 -0.00166 0.00000 0.00078 0.00078 2.03366 R15 2.02928 -0.00015 0.00000 0.00003 0.00003 2.02931 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02634 A1 1.62009 0.00669 0.00000 0.05787 0.05785 1.67795 A2 2.11119 -0.00082 0.00000 -0.00003 -0.00074 2.11045 A3 2.08567 0.00015 0.00000 0.00098 0.00211 2.08778 A4 1.67354 0.00283 0.00000 0.00546 0.00519 1.67872 A5 1.73990 -0.00994 0.00000 -0.06890 -0.06897 1.67093 A6 2.02817 0.00070 0.00000 0.00025 -0.00019 2.02798 A7 2.12969 0.00510 0.00000 -0.00738 -0.00791 2.12178 A8 2.06059 -0.00311 0.00000 -0.00103 -0.00156 2.05903 A9 2.06595 -0.00319 0.00000 -0.00429 -0.00479 2.06116 A10 1.61078 0.00687 0.00000 0.06471 0.06465 1.67543 A11 2.11643 -0.00096 0.00000 -0.00136 -0.00087 2.11556 A12 2.08398 -0.00029 0.00000 0.00030 0.00152 2.08549 A13 1.77285 -0.00063 0.00000 -0.03658 -0.03681 1.73604 A14 1.71735 -0.00987 0.00000 -0.06702 -0.06724 1.65011 A15 1.99826 0.00258 0.00000 0.01611 0.01395 2.01220 A16 1.61078 0.00687 0.00000 0.06471 0.06465 1.67543 A17 1.71735 -0.00987 0.00000 -0.06702 -0.06724 1.65011 A18 1.77285 -0.00063 0.00000 -0.03658 -0.03681 1.73604 A19 2.08398 -0.00029 0.00000 0.00030 0.00152 2.08549 A20 2.11643 -0.00096 0.00000 -0.00136 -0.00087 2.11556 A21 1.99826 0.00258 0.00000 0.01611 0.01395 2.01220 A22 2.12969 0.00510 0.00000 -0.00738 -0.00791 2.12178 A23 2.06595 -0.00319 0.00000 -0.00429 -0.00479 2.06116 A24 2.06059 -0.00311 0.00000 -0.00103 -0.00156 2.05903 A25 1.62009 0.00669 0.00000 0.05787 0.05785 1.67795 A26 1.73990 -0.00994 0.00000 -0.06890 -0.06897 1.67093 A27 1.67354 0.00283 0.00000 0.00546 0.00519 1.67872 A28 2.08567 0.00015 0.00000 0.00098 0.00211 2.08778 A29 2.11119 -0.00082 0.00000 -0.00003 -0.00074 2.11045 A30 2.02817 0.00070 0.00000 0.00025 -0.00019 2.02798 D1 1.49266 -0.01286 0.00000 -0.11239 -0.11240 1.38026 D2 -1.39739 -0.00686 0.00000 -0.05362 -0.05359 -1.45098 D3 -3.06982 -0.00554 0.00000 -0.07043 -0.07042 -3.14024 D4 0.32331 0.00046 0.00000 -0.01166 -0.01161 0.31170 D5 -0.30150 -0.00529 0.00000 -0.06667 -0.06678 -0.36828 D6 3.09163 0.00071 0.00000 -0.00790 -0.00797 3.08366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10433 -0.00011 0.00000 -0.00327 -0.00214 -2.10647 D9 2.12107 0.00052 0.00000 0.00938 0.01008 2.13115 D10 -2.12107 -0.00052 0.00000 -0.00938 -0.01008 -2.13115 D11 2.05778 -0.00063 0.00000 -0.01266 -0.01222 2.04556 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10433 0.00011 0.00000 0.00327 0.00214 2.10647 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05778 0.00063 0.00000 0.01266 0.01222 -2.04556 D16 -1.48752 0.01272 0.00000 0.10861 0.10864 -1.37888 D17 2.96263 0.00927 0.00000 0.11096 0.11094 3.07356 D18 0.27474 0.00525 0.00000 0.06872 0.06867 0.34341 D19 1.40180 0.00672 0.00000 0.05011 0.05020 1.45200 D20 -0.43125 0.00327 0.00000 0.05246 0.05251 -0.37874 D21 -3.11913 -0.00075 0.00000 0.01023 0.01023 -3.10890 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09737 -0.00027 0.00000 0.00401 0.00268 2.10005 D24 -2.13928 -0.00074 0.00000 -0.00945 -0.00883 -2.14812 D25 2.13928 0.00074 0.00000 0.00945 0.00883 2.14812 D26 -2.04653 0.00047 0.00000 0.01346 0.01151 -2.03502 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09737 0.00027 0.00000 -0.00401 -0.00268 -2.10005 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04653 -0.00047 0.00000 -0.01346 -0.01151 2.03502 D31 1.48752 -0.01272 0.00000 -0.10861 -0.10864 1.37888 D32 -1.40180 -0.00672 0.00000 -0.05011 -0.05020 -1.45200 D33 -0.27474 -0.00525 0.00000 -0.06872 -0.06867 -0.34341 D34 3.11913 0.00075 0.00000 -0.01023 -0.01023 3.10890 D35 -2.96263 -0.00927 0.00000 -0.11096 -0.11094 -3.07356 D36 0.43125 -0.00327 0.00000 -0.05246 -0.05251 0.37874 D37 -1.49266 0.01286 0.00000 0.11239 0.11240 -1.38026 D38 0.30150 0.00529 0.00000 0.06667 0.06678 0.36828 D39 3.06982 0.00554 0.00000 0.07043 0.07042 3.14024 D40 1.39739 0.00686 0.00000 0.05362 0.05359 1.45098 D41 -3.09163 -0.00071 0.00000 0.00790 0.00797 -3.08366 D42 -0.32331 -0.00046 0.00000 0.01166 0.01161 -0.31170 Item Value Threshold Converged? Maximum Force 0.012860 0.000450 NO RMS Force 0.004968 0.000300 NO Maximum Displacement 0.164453 0.001800 NO RMS Displacement 0.066902 0.001200 NO Predicted change in Energy=-1.332472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.554537 1.712463 0.012945 2 6 0 -6.232932 2.907400 0.110722 3 6 0 -5.779341 4.045442 -0.512416 4 6 0 -4.154929 4.552903 1.062591 5 6 0 -4.407385 3.477694 1.880747 6 6 0 -3.935398 2.218276 1.582840 7 1 0 -5.918521 0.830571 0.502436 8 1 0 -6.951935 3.016237 0.904024 9 1 0 -5.209003 3.560723 2.593947 10 1 0 -3.101041 2.108185 0.915826 11 1 0 -4.137551 1.386940 2.229240 12 1 0 -4.870583 1.555386 -0.799897 13 1 0 -6.343665 4.957356 -0.484006 14 1 0 -5.084254 3.960970 -1.327424 15 1 0 -3.340568 4.505692 0.363230 16 1 0 -4.472013 5.542054 1.330722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377553 0.000000 3 C 2.401944 1.374477 0.000000 4 C 3.335980 2.816351 2.318810 0.000000 5 C 2.814371 2.605925 2.816351 1.374477 0.000000 6 C 2.311283 2.814371 3.335980 2.401944 1.377553 7 H 1.072295 2.136705 3.374121 4.156896 3.345226 8 H 2.108689 1.076169 2.107260 3.195267 2.764357 9 H 3.193279 2.764357 3.195267 2.107260 1.076169 10 H 2.644132 3.331017 3.600852 2.666246 2.124420 11 H 2.650618 3.345226 4.156896 3.374121 2.136705 12 H 1.073862 2.124420 2.666246 3.600852 3.331017 13 H 3.376243 2.137354 1.072779 2.710371 3.395679 14 H 2.659613 2.120786 1.074485 2.631767 3.314222 15 H 3.581409 3.314222 2.631767 1.074485 2.120786 16 H 4.192155 3.395679 2.710371 1.072779 2.137354 6 7 8 9 10 6 C 0.000000 7 H 2.650618 0.000000 8 H 3.193279 2.450786 0.000000 9 H 2.108689 3.511633 2.487995 0.000000 10 H 1.073862 3.121119 3.956524 3.060957 0.000000 11 H 1.072295 2.542293 3.511633 2.450786 1.821977 12 H 2.644132 1.821977 3.060957 3.956524 2.525980 13 H 4.192155 4.264290 2.462633 3.565366 4.537832 14 H 3.581409 3.720724 3.059430 3.943717 3.521096 15 H 2.659613 4.491295 3.943717 3.059430 2.471998 16 H 3.376243 4.997650 3.565366 2.462633 3.720640 11 12 13 14 15 11 H 0.000000 12 H 3.121119 0.000000 13 H 4.997650 3.720640 0.000000 14 H 4.491295 2.471998 1.813906 0.000000 15 H 3.720724 3.521096 3.152840 2.489071 0.000000 16 H 4.264290 4.537832 2.671739 3.152840 1.813906 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197762 1.201175 1.155642 2 6 0 -0.457930 -0.001330 1.302963 3 6 0 0.197762 -1.200766 1.159405 4 6 0 0.197762 -1.200766 -1.159405 5 6 0 -0.457930 -0.001330 -1.302963 6 6 0 0.197762 1.201175 -1.155642 7 1 0 -0.323814 2.130925 1.271147 8 1 0 -1.532482 -0.000914 1.243998 9 1 0 -1.532482 -0.000914 -1.243998 10 1 0 1.265534 1.240135 -1.262990 11 1 0 -0.323814 2.130925 -1.271147 12 1 0 1.265534 1.240135 1.262990 13 1 0 -0.303221 -2.132824 1.335869 14 1 0 1.268420 -1.231793 1.244535 15 1 0 1.268420 -1.231793 -1.244535 16 1 0 -0.303221 -2.132824 -1.335869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5035882 3.6131050 2.3497143 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3351303639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968339 0.000000 0.000000 -0.249638 Ang= -28.91 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590465857 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003356347 0.005845243 0.012223104 2 6 -0.003196405 -0.007099542 -0.018217105 3 6 0.003586712 0.002864415 0.008148613 4 6 -0.008566593 -0.000932235 -0.003635063 5 6 0.019454089 -0.000023607 0.003744501 6 6 -0.013362331 0.000622387 -0.003987096 7 1 -0.000440778 0.000044050 -0.000392834 8 1 -0.003935521 -0.001352283 -0.004815801 9 1 0.004924814 0.001415655 0.003775058 10 1 -0.000430207 -0.000647831 -0.000242513 11 1 0.000352182 0.000291768 0.000376009 12 1 0.000421468 -0.000381771 0.000583260 13 1 0.001114811 0.000486930 0.003135654 14 1 -0.000005614 -0.000125567 0.000208726 15 1 -0.000160237 -0.000173871 0.000058805 16 1 -0.003112737 -0.000833741 -0.000963317 ------------------------------------------------------------------- Cartesian Forces: Max 0.019454089 RMS 0.005506373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008657437 RMS 0.003135554 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 --- -0.21978 0.00614 0.01539 0.01659 0.02040 Eigenvalues --- 0.02436 0.03864 0.04976 0.05439 0.05852 Eigenvalues --- 0.06218 0.06235 0.06745 0.07026 0.07236 Eigenvalues --- 0.07853 0.07915 0.07928 0.07946 0.08852 Eigenvalues --- 0.09028 0.09197 0.14105 0.15221 0.15232 Eigenvalues --- 0.16052 0.18237 0.32003 0.36043 0.36045 Eigenvalues --- 0.36045 0.36047 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38800 0.39319 0.40692 Eigenvalues --- 0.41427 0.491081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57582 -0.56208 0.18517 0.18517 -0.17731 R10 D35 D17 D36 D20 1 -0.17731 -0.14037 0.14037 -0.13646 0.13646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06522 0.18517 -0.00145 -0.21978 2 R2 -0.57593 -0.56208 0.00000 0.00614 3 R3 0.00407 -0.00110 -0.01808 0.01539 4 R4 0.00329 -0.00097 0.00000 0.01659 5 R5 -0.06623 -0.17731 0.00000 0.02040 6 R6 -0.00001 0.01979 0.00969 0.02436 7 R7 0.57388 0.57582 0.00000 0.03864 8 R8 -0.00426 -0.00243 0.00000 0.04976 9 R9 -0.00344 0.00099 0.00178 0.05439 10 R10 -0.06623 -0.17731 0.00000 0.05852 11 R11 -0.00344 0.00099 -0.00742 0.06218 12 R12 -0.00426 -0.00243 0.00000 0.06235 13 R13 0.06522 0.18517 0.00111 0.06745 14 R14 -0.00001 0.01979 -0.00087 0.07026 15 R15 0.00329 -0.00097 0.00000 0.07236 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11043 0.10593 -0.00033 0.07915 18 A2 -0.02798 -0.02227 0.00000 0.07928 19 A3 -0.01580 -0.02153 -0.00005 0.07946 20 A4 0.04100 -0.00073 0.00120 0.08852 21 A5 0.00785 0.02516 0.00000 0.09028 22 A6 -0.01416 -0.00369 -0.00057 0.09197 23 A7 -0.00057 -0.04167 0.00000 0.14105 24 A8 -0.01225 0.02201 0.00000 0.15221 25 A9 0.01223 0.01742 0.00187 0.15232 26 A10 -0.10653 -0.09928 -0.00708 0.16052 27 A11 0.03356 0.02658 0.00000 0.18237 28 A12 0.01559 0.02285 0.01008 0.32003 29 A13 -0.04199 -0.02459 -0.00015 0.36043 30 A14 -0.01243 -0.00249 0.00000 0.36045 31 A15 0.01559 0.00182 0.00000 0.36045 32 A16 -0.10653 -0.09928 -0.00013 0.36047 33 A17 -0.01243 -0.00249 0.00008 0.36057 34 A18 -0.04199 -0.02459 0.00000 0.36059 35 A19 0.01559 0.02285 0.00000 0.36059 36 A20 0.03356 0.02658 -0.00015 0.36063 37 A21 0.01559 0.00182 0.00000 0.36367 38 A22 -0.00057 -0.04167 -0.00612 0.38800 39 A23 0.01223 0.01742 0.00000 0.39319 40 A24 -0.01225 0.02201 -0.00069 0.40692 41 A25 0.11043 0.10593 0.00000 0.41427 42 A26 0.00785 0.02516 -0.01368 0.49108 43 A27 0.04100 -0.00073 0.000001000.00000 44 A28 -0.01580 -0.02153 0.000001000.00000 45 A29 -0.02798 -0.02227 0.000001000.00000 46 A30 -0.01416 -0.00369 0.000001000.00000 47 D1 0.05610 0.05972 0.000001000.00000 48 D2 0.05618 0.06439 0.000001000.00000 49 D3 0.16815 0.12067 0.000001000.00000 50 D4 0.16823 0.12534 0.000001000.00000 51 D5 -0.01567 -0.02840 0.000001000.00000 52 D6 -0.01559 -0.02373 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00525 -0.00178 0.000001000.00000 55 D9 0.00091 -0.00227 0.000001000.00000 56 D10 -0.00091 0.00227 0.000001000.00000 57 D11 -0.00616 0.00048 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00525 0.00178 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00616 -0.00048 0.000001000.00000 62 D16 0.06302 0.05302 0.000001000.00000 63 D17 0.17412 0.14037 0.000001000.00000 64 D18 -0.01111 -0.00387 0.000001000.00000 65 D19 0.05876 0.04911 0.000001000.00000 66 D20 0.16986 0.13646 0.000001000.00000 67 D21 -0.01537 -0.00778 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00259 0.00758 0.000001000.00000 70 D24 0.00339 0.00465 0.000001000.00000 71 D25 -0.00339 -0.00465 0.000001000.00000 72 D26 -0.00598 0.00293 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00259 -0.00758 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00598 -0.00293 0.000001000.00000 77 D31 -0.06302 -0.05302 0.000001000.00000 78 D32 -0.05876 -0.04911 0.000001000.00000 79 D33 0.01111 0.00387 0.000001000.00000 80 D34 0.01537 0.00778 0.000001000.00000 81 D35 -0.17412 -0.14037 0.000001000.00000 82 D36 -0.16986 -0.13646 0.000001000.00000 83 D37 -0.05610 -0.05972 0.000001000.00000 84 D38 0.01567 0.02840 0.000001000.00000 85 D39 -0.16815 -0.12067 0.000001000.00000 86 D40 -0.05618 -0.06439 0.000001000.00000 87 D41 0.01559 0.02373 0.000001000.00000 88 D42 -0.16823 -0.12534 0.000001000.00000 RFO step: Lambda0=9.620842077D-06 Lambda=-1.50099188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.06254953 RMS(Int)= 0.00213495 Iteration 2 RMS(Cart)= 0.00316290 RMS(Int)= 0.00049846 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00049844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049844 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00112 0.00113 2.60433 R2 4.36769 0.00001 0.00000 -0.16242 -0.16234 4.20535 R3 2.02634 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02931 -0.00012 0.00000 -0.00010 -0.00010 2.02920 R5 2.59739 -0.00113 0.00000 0.00510 0.00509 2.60247 R6 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03508 R7 4.38192 -0.00130 0.00000 -0.18464 -0.18472 4.19720 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03048 -0.00015 0.00000 -0.00086 -0.00086 2.02963 R10 2.59739 -0.00113 0.00000 0.00510 0.00509 2.60247 R11 2.03048 -0.00015 0.00000 -0.00086 -0.00086 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60320 -0.00401 0.00000 0.00112 0.00113 2.60433 R14 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03508 R15 2.02931 -0.00012 0.00000 -0.00010 -0.00010 2.02920 R16 2.02634 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67795 0.00416 0.00000 0.05743 0.05673 1.73468 A2 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10644 A3 2.08778 0.00016 0.00000 -0.00172 -0.00079 2.08699 A4 1.67872 0.00303 0.00000 0.02608 0.02604 1.70477 A5 1.67093 -0.00617 0.00000 -0.05913 -0.05885 1.61208 A6 2.02798 0.00016 0.00000 -0.00550 -0.00528 2.02270 A7 2.12178 0.00361 0.00000 -0.00404 -0.00453 2.11725 A8 2.05903 -0.00233 0.00000 -0.00351 -0.00369 2.05534 A9 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A10 1.67543 0.00430 0.00000 0.06169 0.06095 1.73639 A11 2.11556 -0.00086 0.00000 -0.00479 -0.00492 2.11064 A12 2.08549 -0.00005 0.00000 -0.00123 -0.00028 2.08521 A13 1.73604 0.00092 0.00000 -0.01093 -0.01072 1.72532 A14 1.65011 -0.00581 0.00000 -0.05117 -0.05101 1.59910 A15 2.01220 0.00102 0.00000 0.00475 0.00406 2.01626 A16 1.67543 0.00430 0.00000 0.06169 0.06095 1.73639 A17 1.65011 -0.00581 0.00000 -0.05117 -0.05101 1.59910 A18 1.73604 0.00092 0.00000 -0.01093 -0.01072 1.72532 A19 2.08549 -0.00005 0.00000 -0.00123 -0.00028 2.08521 A20 2.11556 -0.00086 0.00000 -0.00479 -0.00492 2.11064 A21 2.01220 0.00102 0.00000 0.00475 0.00406 2.01626 A22 2.12178 0.00361 0.00000 -0.00404 -0.00453 2.11725 A23 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A24 2.05903 -0.00233 0.00000 -0.00351 -0.00369 2.05534 A25 1.67795 0.00416 0.00000 0.05743 0.05673 1.73468 A26 1.67093 -0.00617 0.00000 -0.05913 -0.05885 1.61208 A27 1.67872 0.00303 0.00000 0.02608 0.02604 1.70477 A28 2.08778 0.00016 0.00000 -0.00172 -0.00079 2.08699 A29 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10644 A30 2.02798 0.00016 0.00000 -0.00550 -0.00528 2.02270 D1 1.38026 -0.00866 0.00000 -0.10997 -0.11010 1.27016 D2 -1.45098 -0.00517 0.00000 -0.06771 -0.06772 -1.51870 D3 -3.14024 -0.00261 0.00000 -0.04332 -0.04354 3.09940 D4 0.31170 0.00088 0.00000 -0.00106 -0.00115 0.31055 D5 -0.36828 -0.00396 0.00000 -0.07473 -0.07478 -0.44306 D6 3.08366 -0.00047 0.00000 -0.03248 -0.03240 3.05126 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10647 0.00023 0.00000 0.00230 0.00335 -2.10312 D9 2.13115 0.00063 0.00000 0.01377 0.01519 2.14634 D10 -2.13115 -0.00063 0.00000 -0.01377 -0.01519 -2.14634 D11 2.04556 -0.00040 0.00000 -0.01147 -0.01184 2.03373 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10647 -0.00023 0.00000 -0.00230 -0.00335 2.10312 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04556 0.00040 0.00000 0.01147 0.01184 -2.03373 D16 -1.37888 0.00857 0.00000 0.10761 0.10781 -1.27107 D17 3.07356 0.00488 0.00000 0.08161 0.08182 -3.12780 D18 0.34341 0.00433 0.00000 0.08405 0.08407 0.42748 D19 1.45200 0.00505 0.00000 0.06536 0.06543 1.51743 D20 -0.37874 0.00136 0.00000 0.03936 0.03944 -0.33930 D21 -3.10890 0.00081 0.00000 0.04180 0.04169 -3.06721 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10005 -0.00037 0.00000 -0.00038 -0.00128 2.09876 D24 -2.14812 -0.00047 0.00000 -0.00896 -0.00918 -2.15729 D25 2.14812 0.00047 0.00000 0.00896 0.00918 2.15729 D26 -2.03502 0.00011 0.00000 0.00858 0.00790 -2.02713 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10005 0.00037 0.00000 0.00038 0.00128 -2.09876 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03502 -0.00011 0.00000 -0.00858 -0.00790 2.02713 D31 1.37888 -0.00857 0.00000 -0.10761 -0.10781 1.27107 D32 -1.45200 -0.00505 0.00000 -0.06536 -0.06543 -1.51743 D33 -0.34341 -0.00433 0.00000 -0.08405 -0.08407 -0.42748 D34 3.10890 -0.00081 0.00000 -0.04180 -0.04169 3.06721 D35 -3.07356 -0.00488 0.00000 -0.08161 -0.08182 3.12780 D36 0.37874 -0.00136 0.00000 -0.03936 -0.03944 0.33930 D37 -1.38026 0.00866 0.00000 0.10997 0.11010 -1.27016 D38 0.36828 0.00396 0.00000 0.07473 0.07478 0.44306 D39 3.14024 0.00261 0.00000 0.04332 0.04354 -3.09940 D40 1.45098 0.00517 0.00000 0.06771 0.06772 1.51870 D41 -3.08366 0.00047 0.00000 0.03248 0.03240 -3.05126 D42 -0.31170 -0.00088 0.00000 0.00106 0.00115 -0.31055 Item Value Threshold Converged? Maximum Force 0.008657 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.183557 0.001800 NO RMS Displacement 0.062397 0.001200 NO Predicted change in Energy=-8.345898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.529277 1.722175 0.047001 2 6 0 -6.247169 2.898186 0.077477 3 6 0 -5.747853 4.056014 -0.476342 4 6 0 -4.191918 4.542083 1.032271 5 6 0 -4.373185 3.483612 1.894465 6 6 0 -3.970318 2.209189 1.558546 7 1 0 -5.910636 0.835794 0.515014 8 1 0 -7.031926 2.988025 0.809490 9 1 0 -5.111868 3.587844 2.671151 10 1 0 -3.176302 2.074246 0.848341 11 1 0 -4.150977 1.385506 2.221155 12 1 0 -4.797346 1.567837 -0.723401 13 1 0 -6.306353 4.970889 -0.438123 14 1 0 -5.013954 3.994156 -1.258078 15 1 0 -3.415436 4.493527 0.291823 16 1 0 -4.519137 5.529209 1.294737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378151 0.000000 3 C 2.401764 1.377170 0.000000 4 C 3.272792 2.799658 2.221060 0.000000 5 C 2.802202 2.675067 2.799658 1.377170 0.000000 6 C 2.225377 2.802202 3.272792 2.401764 1.378151 7 H 1.072447 2.134984 3.373293 4.118024 3.358211 8 H 2.107538 1.076920 2.107797 3.245053 2.914049 9 H 3.246708 2.914049 3.245053 2.107797 1.076920 10 H 2.510496 3.271595 3.506432 2.674982 2.124434 11 H 2.596152 3.358211 4.118024 3.373293 2.134984 12 H 1.073807 2.124434 2.674982 3.506432 3.271595 13 H 3.375401 2.136690 1.072557 2.610894 3.374922 14 H 2.670334 2.122657 1.074032 2.494326 3.257264 15 H 3.494088 3.257264 2.494326 1.074032 2.122657 16 H 4.131675 3.374922 2.610894 1.072557 2.136690 6 7 8 9 10 6 C 0.000000 7 H 2.596152 0.000000 8 H 3.246708 2.444607 0.000000 9 H 2.107538 3.586186 2.740836 0.000000 10 H 1.073807 3.020174 3.962617 3.059417 0.000000 11 H 1.072447 2.511872 3.586186 2.444607 1.819058 12 H 2.510496 1.819058 3.059417 3.962617 2.314003 13 H 4.131675 4.261933 2.452497 3.606548 4.454520 14 H 3.494088 3.731372 3.059304 3.951394 3.391168 15 H 2.670334 4.433379 3.951394 3.059304 2.493957 16 H 3.375401 4.957054 3.606548 2.452497 3.733530 11 12 13 14 15 11 H 0.000000 12 H 3.020174 0.000000 13 H 4.957054 3.733530 0.000000 14 H 4.433379 2.493957 1.815662 0.000000 15 H 3.731372 3.391168 3.019619 2.281847 0.000000 16 H 4.261933 4.454520 2.551209 3.019619 1.815662 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191650 1.200994 1.112689 2 6 0 -0.444581 -0.000653 1.337534 3 6 0 0.191650 -1.200769 1.110530 4 6 0 0.191650 -1.200769 -1.110530 5 6 0 -0.444581 -0.000653 -1.337534 6 6 0 0.191650 1.200994 -1.112689 7 1 0 -0.325639 2.129452 1.255936 8 1 0 -1.520999 0.000107 1.370418 9 1 0 -1.520999 0.000107 -1.370418 10 1 0 1.263438 1.249667 -1.157001 11 1 0 -0.325639 2.129452 -1.255936 12 1 0 1.263438 1.249667 1.157001 13 1 0 -0.313484 -2.132418 1.275604 14 1 0 1.264371 -1.244238 1.140924 15 1 0 1.264371 -1.244238 -1.140924 16 1 0 -0.313484 -2.132418 -1.275604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5199640 3.7206720 2.3882492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5898535732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000370 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598465318 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002349672 0.003755119 0.008795576 2 6 -0.000926841 -0.004112542 -0.011287235 3 6 0.003546277 0.002317098 0.007686720 4 6 -0.007959962 -0.001277410 -0.003469570 5 6 0.011985367 -0.000078813 0.001232264 6 6 -0.009478264 0.000060114 -0.002672627 7 1 -0.000915034 -0.000339983 -0.001055820 8 1 -0.002253890 -0.000958093 -0.003926643 9 1 0.003988882 0.000992128 0.002126263 10 1 0.000950642 -0.000029333 0.001271292 11 1 0.001092094 0.000287037 0.000890264 12 1 -0.001183252 -0.000695954 -0.000797701 13 1 -0.000577647 -0.000170228 0.000310214 14 1 -0.001847246 -0.000360220 -0.001478087 15 1 0.001482909 0.000680109 0.001750785 16 1 -0.000253705 -0.000069029 0.000624303 ------------------------------------------------------------------- Cartesian Forces: Max 0.011985367 RMS 0.003826329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004865579 RMS 0.001832522 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 --- -0.21949 0.00608 0.01558 0.01668 0.02060 Eigenvalues --- 0.02452 0.03992 0.05167 0.05246 0.05970 Eigenvalues --- 0.06282 0.06565 0.06684 0.06812 0.06894 Eigenvalues --- 0.07992 0.08064 0.08116 0.08117 0.08706 Eigenvalues --- 0.09229 0.09494 0.14921 0.15032 0.15038 Eigenvalues --- 0.16114 0.18678 0.31812 0.36043 0.36045 Eigenvalues --- 0.36045 0.36047 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38765 0.39286 0.40654 Eigenvalues --- 0.41442 0.490801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58123 -0.56454 0.18446 0.18446 -0.17669 R10 D35 D17 D36 D20 1 -0.17669 -0.13717 0.13717 -0.13438 0.13438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06509 0.18446 -0.00091 -0.21949 2 R2 -0.57780 -0.56454 0.00000 0.00608 3 R3 0.00411 -0.00110 0.00000 0.01558 4 R4 0.00333 -0.00098 -0.01030 0.01668 5 R5 -0.06562 -0.17669 0.00000 0.02060 6 R6 0.00000 0.01977 0.00539 0.02452 7 R7 0.57520 0.58123 0.00000 0.03992 8 R8 -0.00422 -0.00242 0.00000 0.05167 9 R9 -0.00341 0.00099 0.00055 0.05246 10 R10 -0.06562 -0.17669 0.00000 0.05970 11 R11 -0.00341 0.00099 0.00000 0.06282 12 R12 -0.00422 -0.00242 0.00007 0.06565 13 R13 0.06509 0.18446 -0.00117 0.06684 14 R14 0.00000 0.01977 -0.00080 0.06812 15 R15 0.00333 -0.00098 0.00000 0.06894 16 R16 0.00411 -0.00110 0.00000 0.07992 17 A1 0.10939 0.10491 -0.00010 0.08064 18 A2 -0.03408 -0.02630 -0.00012 0.08116 19 A3 -0.01501 -0.02088 0.00000 0.08117 20 A4 0.04273 0.00062 0.00000 0.08706 21 A5 0.00802 0.02499 0.00063 0.09229 22 A6 -0.01401 -0.00428 0.00028 0.09494 23 A7 -0.00038 -0.03969 0.00000 0.14921 24 A8 -0.01143 0.02136 0.00087 0.15032 25 A9 0.01137 0.01598 0.00000 0.15038 26 A10 -0.10674 -0.09509 -0.00476 0.16114 27 A11 0.03623 0.02741 0.00000 0.18678 28 A12 0.01472 0.02203 0.00643 0.31812 29 A13 -0.04303 -0.02793 -0.00010 0.36043 30 A14 -0.01110 -0.00230 0.00000 0.36045 31 A15 0.01428 0.00164 0.00000 0.36045 32 A16 -0.10674 -0.09509 -0.00010 0.36047 33 A17 -0.01110 -0.00230 0.00017 0.36057 34 A18 -0.04303 -0.02793 0.00000 0.36059 35 A19 0.01472 0.02203 0.00000 0.36059 36 A20 0.03623 0.02741 0.00027 0.36064 37 A21 0.01428 0.00164 0.00000 0.36367 38 A22 -0.00038 -0.03969 -0.00457 0.38765 39 A23 0.01137 0.01598 0.00000 0.39286 40 A24 -0.01143 0.02136 0.00032 0.40654 41 A25 0.10939 0.10491 0.00000 0.41442 42 A26 0.00802 0.02499 -0.00842 0.49080 43 A27 0.04273 0.00062 0.000001000.00000 44 A28 -0.01501 -0.02088 0.000001000.00000 45 A29 -0.03408 -0.02630 0.000001000.00000 46 A30 -0.01401 -0.00428 0.000001000.00000 47 D1 0.05563 0.05867 0.000001000.00000 48 D2 0.05484 0.06248 0.000001000.00000 49 D3 0.16802 0.11979 0.000001000.00000 50 D4 0.16723 0.12361 0.000001000.00000 51 D5 -0.01539 -0.02818 0.000001000.00000 52 D6 -0.01619 -0.02436 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00227 0.00073 0.000001000.00000 55 D9 0.00574 0.00072 0.000001000.00000 56 D10 -0.00574 -0.00072 0.000001000.00000 57 D11 -0.00801 0.00001 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00227 -0.00073 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00801 -0.00001 0.000001000.00000 62 D16 0.06045 0.04871 0.000001000.00000 63 D17 0.17205 0.13717 0.000001000.00000 64 D18 -0.01214 -0.00491 0.000001000.00000 65 D19 0.05681 0.04592 0.000001000.00000 66 D20 0.16841 0.13438 0.000001000.00000 67 D21 -0.01578 -0.00770 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00119 0.00965 0.000001000.00000 70 D24 0.00662 0.00788 0.000001000.00000 71 D25 -0.00662 -0.00788 0.000001000.00000 72 D26 -0.00781 0.00178 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00119 -0.00965 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00781 -0.00178 0.000001000.00000 77 D31 -0.06045 -0.04871 0.000001000.00000 78 D32 -0.05681 -0.04592 0.000001000.00000 79 D33 0.01214 0.00491 0.000001000.00000 80 D34 0.01578 0.00770 0.000001000.00000 81 D35 -0.17205 -0.13717 0.000001000.00000 82 D36 -0.16841 -0.13438 0.000001000.00000 83 D37 -0.05563 -0.05867 0.000001000.00000 84 D38 0.01539 0.02818 0.000001000.00000 85 D39 -0.16802 -0.11979 0.000001000.00000 86 D40 -0.05484 -0.06248 0.000001000.00000 87 D41 0.01619 0.02436 0.000001000.00000 88 D42 -0.16723 -0.12361 0.000001000.00000 RFO step: Lambda0=3.741360748D-06 Lambda=-6.10696537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05304819 RMS(Int)= 0.00223844 Iteration 2 RMS(Cart)= 0.00314492 RMS(Int)= 0.00064342 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00064340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064340 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00126 0.00128 2.60561 R2 4.20535 0.00155 0.00000 -0.15635 -0.15624 4.04911 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00013 0.00000 -0.00041 -0.00041 2.02879 R5 2.60247 -0.00054 0.00000 0.00711 0.00709 2.60956 R6 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19720 0.00104 0.00000 -0.17242 -0.17252 4.02467 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60247 -0.00054 0.00000 0.00711 0.00709 2.60956 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00126 0.00128 2.60561 R14 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00013 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73468 0.00215 0.00000 0.05735 0.05655 1.79123 A2 2.10644 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A3 2.08699 -0.00019 0.00000 -0.00840 -0.00844 2.07855 A4 1.70477 0.00241 0.00000 0.04173 0.04169 1.74646 A5 1.61208 -0.00238 0.00000 -0.02985 -0.02931 1.58277 A6 2.02270 -0.00004 0.00000 -0.01242 -0.01259 2.01011 A7 2.11725 0.00208 0.00000 -0.01013 -0.01064 2.10661 A8 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A9 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73639 0.00215 0.00000 0.06016 0.05931 1.79569 A11 2.11064 -0.00080 0.00000 -0.01109 -0.01245 2.09819 A12 2.08521 -0.00031 0.00000 -0.00868 -0.00909 2.07612 A13 1.72532 0.00175 0.00000 0.01398 0.01439 1.73970 A14 1.59910 -0.00187 0.00000 -0.01311 -0.01264 1.58646 A15 2.01626 0.00026 0.00000 -0.00563 -0.00607 2.01019 A16 1.73639 0.00215 0.00000 0.06016 0.05931 1.79569 A17 1.59910 -0.00187 0.00000 -0.01311 -0.01264 1.58646 A18 1.72532 0.00175 0.00000 0.01398 0.01439 1.73970 A19 2.08521 -0.00031 0.00000 -0.00868 -0.00909 2.07612 A20 2.11064 -0.00080 0.00000 -0.01109 -0.01245 2.09819 A21 2.01626 0.00026 0.00000 -0.00563 -0.00607 2.01019 A22 2.11725 0.00208 0.00000 -0.01013 -0.01064 2.10661 A23 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A25 1.73468 0.00215 0.00000 0.05735 0.05655 1.79123 A26 1.61208 -0.00238 0.00000 -0.02985 -0.02931 1.58277 A27 1.70477 0.00241 0.00000 0.04173 0.04169 1.74646 A28 2.08699 -0.00019 0.00000 -0.00840 -0.00844 2.07855 A29 2.10644 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A30 2.02270 -0.00004 0.00000 -0.01242 -0.01259 2.01011 D1 1.27016 -0.00486 0.00000 -0.10949 -0.10960 1.16056 D2 -1.51870 -0.00309 0.00000 -0.07616 -0.07611 -1.59481 D3 3.09940 -0.00075 0.00000 -0.02372 -0.02423 3.07517 D4 0.31055 0.00102 0.00000 0.00962 0.00926 0.31980 D5 -0.44306 -0.00330 0.00000 -0.10653 -0.10634 -0.54940 D6 3.05126 -0.00153 0.00000 -0.07319 -0.07285 2.97841 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10312 0.00039 0.00000 0.00672 0.00758 -2.09554 D9 2.14634 0.00057 0.00000 0.01970 0.02145 2.16778 D10 -2.14634 -0.00057 0.00000 -0.01970 -0.02145 -2.16778 D11 2.03373 -0.00018 0.00000 -0.01299 -0.01387 2.01986 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10312 -0.00039 0.00000 -0.00672 -0.00758 2.09554 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03373 0.00018 0.00000 0.01299 0.01387 -2.01986 D16 -1.27107 0.00487 0.00000 0.10800 0.10818 -1.16289 D17 -3.12780 0.00157 0.00000 0.05434 0.05485 -3.07296 D18 0.42748 0.00386 0.00000 0.12610 0.12587 0.55334 D19 1.51743 0.00309 0.00000 0.07479 0.07484 1.59227 D20 -0.33930 -0.00020 0.00000 0.02113 0.02150 -0.31780 D21 -3.06721 0.00209 0.00000 0.09289 0.09252 -2.97468 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09876 -0.00043 0.00000 -0.00379 -0.00409 2.09467 D24 -2.15729 -0.00033 0.00000 -0.01047 -0.01121 -2.16850 D25 2.15729 0.00033 0.00000 0.01047 0.01121 2.16850 D26 -2.02713 -0.00010 0.00000 0.00668 0.00712 -2.02001 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09876 0.00043 0.00000 0.00379 0.00409 -2.09467 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02713 0.00010 0.00000 -0.00668 -0.00712 2.02001 D31 1.27107 -0.00487 0.00000 -0.10800 -0.10818 1.16289 D32 -1.51743 -0.00309 0.00000 -0.07479 -0.07484 -1.59227 D33 -0.42748 -0.00386 0.00000 -0.12610 -0.12587 -0.55334 D34 3.06721 -0.00209 0.00000 -0.09289 -0.09252 2.97468 D35 3.12780 -0.00157 0.00000 -0.05434 -0.05485 3.07296 D36 0.33930 0.00020 0.00000 -0.02113 -0.02150 0.31780 D37 -1.27016 0.00486 0.00000 0.10949 0.10960 -1.16056 D38 0.44306 0.00330 0.00000 0.10653 0.10634 0.54940 D39 -3.09940 0.00075 0.00000 0.02372 0.02423 -3.07517 D40 1.51870 0.00309 0.00000 0.07616 0.07611 1.59481 D41 -3.05126 0.00153 0.00000 0.07319 0.07285 -2.97841 D42 -0.31055 -0.00102 0.00000 -0.00962 -0.00926 -0.31980 Item Value Threshold Converged? Maximum Force 0.004866 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.210852 0.001800 NO RMS Displacement 0.052817 0.001200 NO Predicted change in Energy=-3.767400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.507337 1.733455 0.081600 2 6 0 -6.259332 2.888462 0.041186 3 6 0 -5.719684 4.064586 -0.440952 4 6 0 -4.227704 4.530675 1.005651 5 6 0 -4.335892 3.489338 1.906127 6 6 0 -4.006297 2.202375 1.536987 7 1 0 -5.915213 0.840100 0.514022 8 1 0 -7.108855 2.957856 0.700468 9 1 0 -5.000290 3.616564 2.744904 10 1 0 -3.233290 2.050277 0.807656 11 1 0 -4.151438 1.391097 2.224154 12 1 0 -4.752333 1.575733 -0.665188 13 1 0 -6.290185 4.972762 -0.410709 14 1 0 -4.977919 4.016885 -1.215367 15 1 0 -3.462384 4.490333 0.254074 16 1 0 -4.545500 5.517796 1.280913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378830 0.000000 3 C 2.398399 1.380921 0.000000 4 C 3.211817 2.784702 2.129766 0.000000 5 C 2.790037 2.745665 2.784702 1.380921 0.000000 6 C 2.142699 2.790037 3.211817 2.398399 1.378830 7 H 1.073050 2.130207 3.368607 4.087753 3.383884 8 H 2.108795 1.077570 2.111277 3.296654 3.070083 9 H 3.300967 3.070083 3.296654 2.111277 1.077570 10 H 2.408075 3.232177 3.434911 2.679633 2.119733 11 H 2.558556 3.383884 4.087753 3.368607 2.130207 12 H 1.073591 2.119733 2.679633 3.434911 3.232177 13 H 3.368728 2.132948 1.072927 2.540737 3.374543 14 H 2.678891 2.119973 1.073410 2.399942 3.230206 15 H 3.436852 3.230206 2.399942 1.073410 2.119973 16 H 4.084693 3.374543 2.540737 1.072927 2.132948 6 7 8 9 10 6 C 0.000000 7 H 2.558556 0.000000 8 H 3.300967 2.438121 0.000000 9 H 2.108795 3.677318 3.009927 0.000000 10 H 1.073591 2.956934 3.981859 3.054255 0.000000 11 H 1.073050 2.517747 3.677318 2.438121 1.812175 12 H 2.408075 1.812175 3.054255 3.981859 2.168399 13 H 4.084693 4.251427 2.442291 3.668923 4.401130 14 H 3.436852 3.736478 3.054973 3.980516 3.317213 15 H 2.678891 4.405467 3.980516 3.054973 2.512530 16 H 3.368728 4.934072 3.668923 2.442291 3.737587 11 12 13 14 15 11 H 0.000000 12 H 2.956934 0.000000 13 H 4.934072 3.737587 0.000000 14 H 4.405467 2.512530 1.811965 0.000000 15 H 3.736478 3.317213 2.944679 2.163390 0.000000 16 H 4.251427 4.401130 2.490497 2.944679 1.811965 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183456 1.199076 1.071349 2 6 0 -0.427384 0.000262 1.372833 3 6 0 0.183456 -1.199315 1.064883 4 6 0 0.183456 -1.199315 -1.064883 5 6 0 -0.427384 0.000262 -1.372833 6 6 0 0.183456 1.199076 -1.071349 7 1 0 -0.325447 2.124974 1.258874 8 1 0 -1.496823 0.000886 1.504963 9 1 0 -1.496823 0.000886 -1.504963 10 1 0 1.255434 1.256479 -1.084200 11 1 0 -0.325447 2.124974 -1.258874 12 1 0 1.255434 1.256479 1.084200 13 1 0 -0.325559 -2.126431 1.245248 14 1 0 1.255233 -1.256050 1.081695 15 1 0 1.255233 -1.256050 -1.081695 16 1 0 -0.325559 -2.126431 -1.245248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573037 3.8028081 2.4156216 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6904348542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000523 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602092163 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001261788 -0.000549301 0.002190337 2 6 0.000451624 -0.001429823 -0.003196087 3 6 0.000870133 0.002427849 0.003624925 4 6 -0.004178000 0.000850830 -0.001269675 5 6 0.003488329 -0.000481167 -0.000251741 6 6 -0.001939353 -0.000760970 0.001533380 7 1 -0.000463098 -0.000501495 -0.000485036 8 1 -0.000181802 -0.000427473 -0.002276349 9 1 0.002294002 0.000345959 0.000124157 10 1 0.001597817 0.000240919 0.001546442 11 1 0.000606788 -0.000167266 0.000552311 12 1 -0.001515993 -0.000731824 -0.001472665 13 1 -0.001116481 -0.000122739 -0.001191800 14 1 -0.001847362 -0.000247410 -0.002104053 15 1 0.002044019 0.000968244 0.001668977 16 1 0.001151164 0.000585665 0.001006877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178000 RMS 0.001589427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106946 RMS 0.001129372 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 --- -0.21924 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02519 0.04137 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06392 0.06600 0.06639 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09689 0.09892 0.14849 0.14872 0.15777 Eigenvalues --- 0.16233 0.19091 0.31538 0.36044 0.36045 Eigenvalues --- 0.36045 0.36047 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38701 0.39298 0.40598 Eigenvalues --- 0.41483 0.489561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58961 -0.56419 0.18359 0.18359 -0.17604 R10 D35 D17 D36 D20 1 -0.17604 -0.13262 0.13262 -0.13134 0.13134 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06473 0.18359 -0.00155 -0.21924 2 R2 -0.57920 -0.56419 0.00000 0.00603 3 R3 0.00414 -0.00113 0.00000 0.01450 4 R4 0.00335 -0.00098 0.00300 0.01631 5 R5 -0.06497 -0.17604 0.00000 0.02078 6 R6 0.00000 0.01974 0.00103 0.02519 7 R7 0.57716 0.58961 0.00000 0.04137 8 R8 -0.00420 -0.00243 0.00013 0.04965 9 R9 -0.00340 0.00101 0.00000 0.05252 10 R10 -0.06497 -0.17604 -0.00084 0.06227 11 R11 -0.00340 0.00101 0.00000 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06392 13 R13 0.06473 0.18359 0.00000 0.06600 14 R14 0.00000 0.01974 -0.00015 0.06639 15 R15 0.00335 -0.00098 -0.00366 0.07008 16 R16 0.00414 -0.00113 0.00000 0.07927 17 A1 0.10874 0.10293 0.00064 0.08189 18 A2 -0.04275 -0.03215 -0.00214 0.08283 19 A3 -0.01761 -0.02275 0.00000 0.08286 20 A4 0.04431 0.00115 0.00000 0.08679 21 A5 0.00894 0.02543 0.00078 0.09689 22 A6 -0.01633 -0.00635 0.00170 0.09892 23 A7 -0.00016 -0.03712 -0.00018 0.14849 24 A8 -0.01043 0.02067 0.00000 0.14872 25 A9 0.01032 0.01430 0.00000 0.15777 26 A10 -0.10734 -0.09269 -0.00018 0.16233 27 A11 0.04257 0.03140 0.00000 0.19091 28 A12 0.01818 0.02489 0.00601 0.31538 29 A13 -0.04457 -0.03168 0.00058 0.36044 30 A14 -0.01044 -0.00278 0.00000 0.36045 31 A15 0.01638 0.00435 0.00000 0.36045 32 A16 -0.10734 -0.09269 0.00002 0.36047 33 A17 -0.01044 -0.00278 0.00017 0.36057 34 A18 -0.04457 -0.03168 0.00000 0.36059 35 A19 0.01818 0.02489 0.00000 0.36059 36 A20 0.04257 0.03140 0.00064 0.36065 37 A21 0.01638 0.00435 0.00000 0.36367 38 A22 -0.00016 -0.03712 -0.00531 0.38701 39 A23 0.01032 0.01430 0.00000 0.39298 40 A24 -0.01043 0.02067 0.00217 0.40598 41 A25 0.10874 0.10293 0.00000 0.41483 42 A26 0.00894 0.02543 -0.00269 0.48956 43 A27 0.04431 0.00115 0.000001000.00000 44 A28 -0.01761 -0.02275 0.000001000.00000 45 A29 -0.04275 -0.03215 0.000001000.00000 46 A30 -0.01633 -0.00635 0.000001000.00000 47 D1 0.05506 0.05942 0.000001000.00000 48 D2 0.05361 0.06205 0.000001000.00000 49 D3 0.16665 0.11821 0.000001000.00000 50 D4 0.16520 0.12084 0.000001000.00000 51 D5 -0.01467 -0.02483 0.000001000.00000 52 D6 -0.01612 -0.02220 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00024 0.00201 0.000001000.00000 55 D9 0.01071 0.00322 0.000001000.00000 56 D10 -0.01071 -0.00322 0.000001000.00000 57 D11 -0.01047 -0.00121 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00024 -0.00201 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01047 0.00121 0.000001000.00000 62 D16 0.05779 0.04264 0.000001000.00000 63 D17 0.16898 0.13262 0.000001000.00000 64 D18 -0.01252 -0.00782 0.000001000.00000 65 D19 0.05479 0.04136 0.000001000.00000 66 D20 0.16598 0.13134 0.000001000.00000 67 D21 -0.01552 -0.00910 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00014 0.01111 0.000001000.00000 70 D24 0.01006 0.01185 0.000001000.00000 71 D25 -0.01006 -0.01185 0.000001000.00000 72 D26 -0.01020 -0.00073 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00014 -0.01111 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01020 0.00073 0.000001000.00000 77 D31 -0.05779 -0.04264 0.000001000.00000 78 D32 -0.05479 -0.04136 0.000001000.00000 79 D33 0.01252 0.00782 0.000001000.00000 80 D34 0.01552 0.00910 0.000001000.00000 81 D35 -0.16898 -0.13262 0.000001000.00000 82 D36 -0.16598 -0.13134 0.000001000.00000 83 D37 -0.05506 -0.05942 0.000001000.00000 84 D38 0.01467 0.02483 0.000001000.00000 85 D39 -0.16665 -0.11821 0.000001000.00000 86 D40 -0.05361 -0.06205 0.000001000.00000 87 D41 0.01612 0.02220 0.000001000.00000 88 D42 -0.16520 -0.12084 0.000001000.00000 RFO step: Lambda0=1.097074964D-05 Lambda=-1.06827912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01542323 RMS(Int)= 0.00026218 Iteration 2 RMS(Cart)= 0.00024154 RMS(Int)= 0.00017054 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017054 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60561 0.00063 0.00000 0.00599 0.00599 2.61160 R2 4.04911 0.00411 0.00000 -0.03099 -0.03098 4.01813 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00033 0.00033 2.02912 R5 2.60956 0.00152 0.00000 0.00693 0.00693 2.61649 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02467 0.00312 0.00000 -0.02307 -0.02308 4.00160 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02919 R9 2.02845 0.00025 0.00000 0.00088 0.00088 2.02933 R10 2.60956 0.00152 0.00000 0.00693 0.00693 2.61649 R11 2.02845 0.00025 0.00000 0.00088 0.00088 2.02933 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02919 R13 2.60561 0.00063 0.00000 0.00599 0.00599 2.61160 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00033 0.00033 2.02912 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79123 -0.00025 0.00000 0.01115 0.01105 1.80228 A2 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A3 2.07855 -0.00041 0.00000 -0.00745 -0.00779 2.07076 A4 1.74646 0.00109 0.00000 0.01579 0.01586 1.76231 A5 1.58277 0.00075 0.00000 0.01811 0.01817 1.60094 A6 2.01011 -0.00023 0.00000 -0.00964 -0.01007 2.00004 A7 2.10661 0.00300 0.00000 0.00494 0.00487 2.11148 A8 2.05554 -0.00137 0.00000 -0.00101 -0.00098 2.05456 A9 2.05652 -0.00159 0.00000 -0.00265 -0.00262 2.05390 A10 1.79569 -0.00013 0.00000 0.00950 0.00940 1.80509 A11 2.09819 -0.00046 0.00000 -0.00788 -0.00820 2.08999 A12 2.07612 -0.00042 0.00000 -0.00634 -0.00681 2.06931 A13 1.73970 0.00156 0.00000 0.01481 0.01493 1.75464 A14 1.58646 0.00104 0.00000 0.02664 0.02669 1.61315 A15 2.01019 -0.00025 0.00000 -0.00935 -0.00993 2.00026 A16 1.79569 -0.00013 0.00000 0.00950 0.00940 1.80509 A17 1.58646 0.00104 0.00000 0.02664 0.02669 1.61315 A18 1.73970 0.00156 0.00000 0.01481 0.01493 1.75464 A19 2.07612 -0.00042 0.00000 -0.00634 -0.00681 2.06931 A20 2.09819 -0.00046 0.00000 -0.00788 -0.00820 2.08999 A21 2.01019 -0.00025 0.00000 -0.00935 -0.00993 2.00026 A22 2.10661 0.00300 0.00000 0.00494 0.00487 2.11148 A23 2.05652 -0.00159 0.00000 -0.00265 -0.00262 2.05390 A24 2.05554 -0.00137 0.00000 -0.00101 -0.00098 2.05456 A25 1.79123 -0.00025 0.00000 0.01115 0.01105 1.80228 A26 1.58277 0.00075 0.00000 0.01811 0.01817 1.60094 A27 1.74646 0.00109 0.00000 0.01579 0.01586 1.76231 A28 2.07855 -0.00041 0.00000 -0.00745 -0.00779 2.07076 A29 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A30 2.01011 -0.00023 0.00000 -0.00964 -0.01007 2.00004 D1 1.16056 -0.00115 0.00000 -0.02283 -0.02289 1.13767 D2 -1.59481 -0.00086 0.00000 -0.02588 -0.02591 -1.62073 D3 3.07517 -0.00001 0.00000 0.00271 0.00258 3.07775 D4 0.31980 0.00027 0.00000 -0.00034 -0.00044 0.31936 D5 -0.54940 -0.00177 0.00000 -0.04862 -0.04852 -0.59792 D6 2.97841 -0.00149 0.00000 -0.05167 -0.05154 2.92687 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09554 0.00025 0.00000 0.00130 0.00130 -2.09424 D9 2.16778 0.00022 0.00000 0.00590 0.00590 2.17368 D10 -2.16778 -0.00022 0.00000 -0.00590 -0.00590 -2.17368 D11 2.01986 0.00003 0.00000 -0.00460 -0.00459 2.01526 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09554 -0.00025 0.00000 -0.00130 -0.00130 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01986 -0.00003 0.00000 0.00460 0.00459 -2.01526 D16 -1.16289 0.00110 0.00000 0.02373 0.02378 -1.13911 D17 -3.07296 -0.00054 0.00000 0.00225 0.00242 -3.07054 D18 0.55334 0.00212 0.00000 0.05894 0.05881 0.61216 D19 1.59227 0.00086 0.00000 0.02714 0.02715 1.61942 D20 -0.31780 -0.00078 0.00000 0.00566 0.00579 -0.31201 D21 -2.97468 0.00189 0.00000 0.06235 0.06219 -2.91250 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09467 -0.00017 0.00000 0.00213 0.00216 2.09683 D24 -2.16850 -0.00007 0.00000 -0.00068 -0.00059 -2.16909 D25 2.16850 0.00007 0.00000 0.00068 0.00059 2.16909 D26 -2.02001 -0.00011 0.00000 0.00281 0.00275 -2.01726 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09467 0.00017 0.00000 -0.00213 -0.00216 -2.09683 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02001 0.00011 0.00000 -0.00281 -0.00275 2.01726 D31 1.16289 -0.00110 0.00000 -0.02373 -0.02378 1.13911 D32 -1.59227 -0.00086 0.00000 -0.02714 -0.02715 -1.61942 D33 -0.55334 -0.00212 0.00000 -0.05894 -0.05881 -0.61216 D34 2.97468 -0.00189 0.00000 -0.06235 -0.06219 2.91250 D35 3.07296 0.00054 0.00000 -0.00225 -0.00242 3.07054 D36 0.31780 0.00078 0.00000 -0.00566 -0.00579 0.31201 D37 -1.16056 0.00115 0.00000 0.02283 0.02289 -1.13767 D38 0.54940 0.00177 0.00000 0.04862 0.04852 0.59792 D39 -3.07517 0.00001 0.00000 -0.00271 -0.00258 -3.07775 D40 1.59481 0.00086 0.00000 0.02588 0.02591 1.62073 D41 -2.97841 0.00149 0.00000 0.05167 0.05154 -2.92687 D42 -0.31980 -0.00027 0.00000 0.00034 0.00044 -0.31936 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.063317 0.001800 NO RMS Displacement 0.015448 0.001200 NO Predicted change in Energy=-5.437881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.503185 1.730752 0.090257 2 6 0 -6.259514 2.885923 0.031320 3 6 0 -5.716390 4.070239 -0.437181 4 6 0 -4.232966 4.533656 1.001127 5 6 0 -4.325728 3.490031 1.906292 6 6 0 -4.013630 2.196084 1.534509 7 1 0 -5.923835 0.836845 0.511172 8 1 0 -7.126528 2.950131 0.667406 9 1 0 -4.966785 3.624827 2.761463 10 1 0 -3.226755 2.041243 0.820487 11 1 0 -4.147887 1.391645 2.233106 12 1 0 -4.761653 1.561746 -0.667729 13 1 0 -6.300984 4.970648 -0.413361 14 1 0 -4.996207 4.025611 -1.232515 15 1 0 -3.449080 4.508929 0.267559 16 1 0 -4.542528 5.519984 1.291613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382001 0.000000 3 C 2.407665 1.384587 0.000000 4 C 3.209270 2.786118 2.117554 0.000000 5 C 2.789167 2.760435 2.786118 1.384587 0.000000 6 C 2.126304 2.789167 3.209270 2.407665 1.382001 7 H 1.073864 2.131117 3.375980 4.094570 3.397014 8 H 2.110741 1.077237 2.112639 3.315362 3.109793 9 H 3.318221 3.109793 3.315362 2.112639 1.077237 10 H 2.410762 3.245597 3.449180 2.693922 2.117947 11 H 2.558052 3.397014 4.094570 3.375980 2.131117 12 H 1.073767 2.117947 2.693922 3.449180 3.245597 13 H 3.374469 2.132028 1.073803 2.543313 3.387426 14 H 2.696874 2.119461 1.073877 2.414499 3.253998 15 H 3.459632 3.253998 2.414499 1.073877 2.119461 16 H 4.089547 3.387426 2.543313 1.073803 2.132028 6 7 8 9 10 6 C 0.000000 7 H 2.558052 0.000000 8 H 3.318221 2.436567 0.000000 9 H 2.110741 3.708450 3.082983 0.000000 10 H 1.073767 2.969931 4.007211 3.050054 0.000000 11 H 1.073864 2.535124 3.708450 2.436567 1.807195 12 H 2.410762 1.807195 3.050054 4.007211 2.191031 13 H 4.089547 4.252685 2.435584 3.697409 4.422068 14 H 3.459632 3.750889 3.050348 4.014144 3.359092 15 H 2.696874 4.434857 4.014144 3.050348 2.538628 16 H 3.374469 4.944581 3.697409 2.435584 3.748981 11 12 13 14 15 11 H 0.000000 12 H 2.969931 0.000000 13 H 4.944581 3.748981 0.000000 14 H 4.434857 2.538628 1.807360 0.000000 15 H 3.750889 3.359092 2.968197 2.208489 0.000000 16 H 4.252685 4.422068 2.510154 2.968197 1.807360 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180883 1.203648 1.063152 2 6 0 -0.421088 0.000723 1.380217 3 6 0 0.180883 -1.204012 1.058777 4 6 0 0.180883 -1.204012 -1.058777 5 6 0 -0.421088 0.000723 -1.380217 6 6 0 0.180883 1.203648 -1.063152 7 1 0 -0.328170 2.126831 1.267562 8 1 0 -1.486185 0.000609 1.541491 9 1 0 -1.486185 0.000609 -1.541491 10 1 0 1.252266 1.267425 -1.095515 11 1 0 -0.328170 2.126831 -1.267562 12 1 0 1.252266 1.267425 1.095515 13 1 0 -0.333673 -2.125832 1.255077 14 1 0 1.251692 -1.271188 1.104244 15 1 0 1.251692 -1.271188 -1.104244 16 1 0 -0.333673 -2.125832 -1.255077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400376 3.8037389 2.4052499 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3693207235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000258 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602653726 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003219756 0.000492900 -0.000950687 2 6 0.000965407 -0.000873680 -0.001975058 3 6 -0.000986928 -0.000291537 0.001588170 4 6 -0.001440250 -0.000433153 0.001148635 5 6 0.002165312 -0.000498834 -0.000811646 6 6 0.000694039 0.001715556 0.002844075 7 1 -0.000266546 0.000142098 0.000249787 8 1 0.000553596 -0.000125219 -0.000674598 9 1 0.000690617 -0.000082414 -0.000541745 10 1 0.000307728 -0.000119054 -0.000328323 11 1 -0.000286210 0.000135955 0.000230721 12 1 0.000354646 -0.000104397 -0.000282832 13 1 -0.000636977 -0.000219618 -0.000405179 14 1 0.000499280 0.000124339 -0.000203630 15 1 0.000164895 0.000019878 -0.000527845 16 1 0.000441147 0.000117184 0.000640155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219756 RMS 0.000973887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830486 RMS 0.000612725 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 --- -0.21891 0.00603 0.01426 0.01689 0.02072 Eigenvalues --- 0.02478 0.04188 0.04877 0.05337 0.06088 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10028 0.14878 0.14904 0.15927 Eigenvalues --- 0.16291 0.19192 0.31269 0.36041 0.36045 Eigenvalues --- 0.36045 0.36048 0.36057 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.38585 0.39289 0.40584 Eigenvalues --- 0.41518 0.488781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59825 -0.55748 0.18264 0.18264 -0.17694 R10 D17 D35 D36 D20 1 -0.17694 0.13032 -0.13032 -0.12825 0.12825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18264 -0.00189 -0.21891 2 R2 -0.57947 -0.55748 0.00000 0.00603 3 R3 0.00416 -0.00134 0.00000 0.01426 4 R4 0.00336 -0.00107 -0.00040 0.01689 5 R5 -0.06470 -0.17694 0.00000 0.02072 6 R6 0.00000 0.01965 0.00037 0.02478 7 R7 0.57848 0.59825 0.00000 0.04188 8 R8 -0.00418 -0.00266 -0.00021 0.04877 9 R9 -0.00338 0.00087 0.00000 0.05337 10 R10 -0.06470 -0.17694 -0.00038 0.06088 11 R11 -0.00338 0.00087 0.00000 0.06248 12 R12 -0.00418 -0.00266 0.00000 0.06481 13 R13 0.06460 0.18264 0.00000 0.06669 14 R14 0.00000 0.01965 0.00005 0.06736 15 R15 0.00336 -0.00107 0.00016 0.07135 16 R16 0.00416 -0.00134 0.00000 0.07904 17 A1 0.10825 0.10031 0.00009 0.08168 18 A2 -0.04594 -0.03353 0.00000 0.08261 19 A3 -0.02062 -0.02363 0.00023 0.08278 20 A4 0.04530 -0.00144 0.00000 0.08654 21 A5 0.00949 0.02178 -0.00034 0.09835 22 A6 -0.01858 -0.00584 -0.00012 0.10028 23 A7 -0.00002 -0.03677 -0.00001 0.14878 24 A8 -0.01013 0.02046 0.00000 0.14904 25 A9 0.01004 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09426 -0.00107 0.16291 27 A11 0.04564 0.03542 0.00000 0.19192 28 A12 0.02179 0.02896 0.00219 0.31269 29 A13 -0.04579 -0.03579 0.00088 0.36041 30 A14 -0.01002 -0.00811 0.00000 0.36045 31 A15 0.01904 0.00883 0.00000 0.36045 32 A16 -0.10765 -0.09426 0.00044 0.36048 33 A17 -0.01002 -0.00811 -0.00012 0.36057 34 A18 -0.04579 -0.03579 0.00000 0.36059 35 A19 0.02179 0.02896 0.00000 0.36059 36 A20 0.04564 0.03542 -0.00021 0.36066 37 A21 0.01904 0.00883 0.00000 0.36367 38 A22 -0.00002 -0.03677 -0.00150 0.38585 39 A23 0.01004 0.01393 0.00000 0.39289 40 A24 -0.01013 0.02046 0.00034 0.40584 41 A25 0.10825 0.10031 0.00000 0.41518 42 A26 0.00949 0.02178 -0.00441 0.48878 43 A27 0.04530 -0.00144 0.000001000.00000 44 A28 -0.02062 -0.02363 0.000001000.00000 45 A29 -0.04594 -0.03353 0.000001000.00000 46 A30 -0.01858 -0.00584 0.000001000.00000 47 D1 0.05485 0.06353 0.000001000.00000 48 D2 0.05306 0.06698 0.000001000.00000 49 D3 0.16609 0.11675 0.000001000.00000 50 D4 0.16429 0.12021 0.000001000.00000 51 D5 -0.01379 -0.01400 0.000001000.00000 52 D6 -0.01558 -0.01055 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00024 0.00117 0.000001000.00000 55 D9 0.01144 0.00235 0.000001000.00000 56 D10 -0.01144 -0.00235 0.000001000.00000 57 D11 -0.01120 -0.00118 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00024 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01120 0.00118 0.000001000.00000 62 D16 0.05610 0.03640 0.000001000.00000 63 D17 0.16703 0.13032 0.000001000.00000 64 D18 -0.01261 -0.01960 0.000001000.00000 65 D19 0.05363 0.03433 0.000001000.00000 66 D20 0.16456 0.12825 0.000001000.00000 67 D21 -0.01508 -0.02167 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00043 0.01014 0.000001000.00000 70 D24 0.01062 0.01251 0.000001000.00000 71 D25 -0.01062 -0.01251 0.000001000.00000 72 D26 -0.01105 -0.00236 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00043 -0.01014 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01105 0.00236 0.000001000.00000 77 D31 -0.05610 -0.03640 0.000001000.00000 78 D32 -0.05363 -0.03433 0.000001000.00000 79 D33 0.01261 0.01960 0.000001000.00000 80 D34 0.01508 0.02167 0.000001000.00000 81 D35 -0.16703 -0.13032 0.000001000.00000 82 D36 -0.16456 -0.12825 0.000001000.00000 83 D37 -0.05485 -0.06353 0.000001000.00000 84 D38 0.01379 0.01400 0.000001000.00000 85 D39 -0.16609 -0.11675 0.000001000.00000 86 D40 -0.05306 -0.06698 0.000001000.00000 87 D41 0.01558 0.01055 0.000001000.00000 88 D42 -0.16429 -0.12021 0.000001000.00000 RFO step: Lambda0=1.639708955D-05 Lambda=-9.14723905D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435343 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R2 4.01813 0.00283 0.00000 -0.00755 -0.00755 4.01058 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02912 0.00046 0.00000 0.00146 0.00146 2.03058 R5 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00160 0.00108 0.00000 0.00476 0.00477 4.00636 R8 2.02919 0.00015 0.00000 0.00050 0.00050 2.02969 R9 2.02933 0.00048 0.00000 0.00152 0.00152 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R11 2.02933 0.00048 0.00000 0.00152 0.00152 2.03085 R12 2.02919 0.00015 0.00000 0.00050 0.00050 2.02969 R13 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02912 0.00046 0.00000 0.00146 0.00146 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80228 -0.00002 0.00000 0.00498 0.00497 1.80725 A2 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08862 A3 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A4 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A5 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A6 2.00004 0.00012 0.00000 -0.00038 -0.00038 1.99966 A7 2.11148 0.00127 0.00000 0.00138 0.00137 2.11285 A8 2.05456 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05390 -0.00074 0.00000 -0.00207 -0.00207 2.05183 A10 1.80509 0.00026 0.00000 0.00280 0.00279 1.80788 A11 2.08999 -0.00044 0.00000 -0.00322 -0.00323 2.08676 A12 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A13 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A14 1.61315 -0.00067 0.00000 -0.00308 -0.00308 1.61007 A15 2.00026 0.00007 0.00000 -0.00021 -0.00021 2.00005 A16 1.80509 0.00026 0.00000 0.00280 0.00279 1.80788 A17 1.61315 -0.00067 0.00000 -0.00308 -0.00308 1.61007 A18 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A19 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A20 2.08999 -0.00044 0.00000 -0.00322 -0.00323 2.08676 A21 2.00026 0.00007 0.00000 -0.00021 -0.00021 2.00005 A22 2.11148 0.00127 0.00000 0.00138 0.00137 2.11285 A23 2.05390 -0.00074 0.00000 -0.00207 -0.00207 2.05183 A24 2.05456 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80228 -0.00002 0.00000 0.00498 0.00497 1.80725 A26 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A27 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A28 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A29 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08862 A30 2.00004 0.00012 0.00000 -0.00038 -0.00038 1.99966 D1 1.13767 -0.00100 0.00000 -0.00818 -0.00818 1.12948 D2 -1.62073 -0.00060 0.00000 -0.00159 -0.00159 -1.62232 D3 3.07775 -0.00051 0.00000 -0.00296 -0.00298 3.07478 D4 0.31936 -0.00010 0.00000 0.00362 0.00361 0.32297 D5 -0.59792 -0.00042 0.00000 -0.01067 -0.01067 -0.60858 D6 2.92687 -0.00002 0.00000 -0.00408 -0.00407 2.92280 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00000 0.00000 -0.00100 -0.00100 -2.09524 D9 2.17368 -0.00007 0.00000 -0.00085 -0.00084 2.17284 D10 -2.17368 0.00007 0.00000 0.00085 0.00084 -2.17284 D11 2.01526 0.00007 0.00000 -0.00015 -0.00015 2.01511 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 0.00000 0.00000 0.00100 0.00100 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01526 -0.00007 0.00000 0.00015 0.00015 -2.01511 D16 -1.13911 0.00086 0.00000 0.00931 0.00931 -1.12980 D17 -3.07054 -0.00009 0.00000 0.00457 0.00457 -3.06597 D18 0.61216 0.00028 0.00000 0.00793 0.00793 0.62008 D19 1.61942 0.00048 0.00000 0.00286 0.00286 1.62228 D20 -0.31201 -0.00047 0.00000 -0.00188 -0.00188 -0.31389 D21 -2.91250 -0.00009 0.00000 0.00148 0.00148 -2.91102 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09683 0.00004 0.00000 0.00147 0.00146 2.09829 D24 -2.16909 0.00006 0.00000 0.00102 0.00101 -2.16808 D25 2.16909 -0.00006 0.00000 -0.00102 -0.00101 2.16808 D26 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09683 -0.00004 0.00000 -0.00147 -0.00146 -2.09829 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D31 1.13911 -0.00086 0.00000 -0.00931 -0.00931 1.12980 D32 -1.61942 -0.00048 0.00000 -0.00286 -0.00286 -1.62228 D33 -0.61216 -0.00028 0.00000 -0.00793 -0.00793 -0.62008 D34 2.91250 0.00009 0.00000 -0.00148 -0.00148 2.91102 D35 3.07054 0.00009 0.00000 -0.00457 -0.00457 3.06597 D36 0.31201 0.00047 0.00000 0.00188 0.00188 0.31389 D37 -1.13767 0.00100 0.00000 0.00818 0.00818 -1.12948 D38 0.59792 0.00042 0.00000 0.01067 0.01067 0.60858 D39 -3.07775 0.00051 0.00000 0.00296 0.00298 -3.07478 D40 1.62073 0.00060 0.00000 0.00159 0.00159 1.62232 D41 -2.92687 0.00002 0.00000 0.00408 0.00407 -2.92280 D42 -0.31936 0.00010 0.00000 -0.00362 -0.00361 -0.32297 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.016857 0.001800 NO RMS Displacement 0.004357 0.001200 NO Predicted change in Energy=-3.761033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.502102 1.731263 0.091918 2 6 0 -6.260294 2.884735 0.025637 3 6 0 -5.717675 4.069663 -0.437528 4 6 0 -4.232483 4.533632 1.002494 5 6 0 -4.319970 3.490885 1.906949 6 6 0 -4.015347 2.195719 1.533454 7 1 0 -5.927173 0.839090 0.512519 8 1 0 -7.129019 2.948431 0.658532 9 1 0 -4.957864 3.626692 2.763653 10 1 0 -3.228066 2.036832 0.819608 11 1 0 -4.149919 1.394297 2.235720 12 1 0 -4.759488 1.558421 -0.665237 13 1 0 -6.306859 4.967385 -0.413562 14 1 0 -4.995131 4.029959 -1.232065 15 1 0 -3.450821 4.512396 0.265277 16 1 0 -4.541445 5.518894 1.298158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381936 0.000000 3 C 2.407260 1.383117 0.000000 4 C 3.208482 2.790185 2.120076 0.000000 5 C 2.790707 2.769767 2.790185 1.383117 0.000000 6 C 2.122307 2.790707 3.208482 2.407260 1.381936 7 H 1.074041 2.129011 3.373883 4.094105 3.399934 8 H 2.109362 1.076706 2.109597 3.319803 3.121467 9 H 3.320695 3.121467 3.319803 2.109597 1.076706 10 H 2.407102 3.247112 3.451223 2.697464 2.118687 11 H 2.556918 3.399934 4.094105 3.373883 2.129011 12 H 1.074539 2.118687 2.697464 3.451223 3.247112 13 H 3.372778 2.128966 1.074065 2.548802 3.393014 14 H 2.700732 2.119903 1.074679 2.414244 3.255741 15 H 3.460132 3.255741 2.414244 1.074679 2.119903 16 H 4.089502 3.393014 2.548802 1.074065 2.128966 6 7 8 9 10 6 C 0.000000 7 H 2.556918 0.000000 8 H 3.320695 2.432093 0.000000 9 H 2.109362 3.711858 3.099272 0.000000 10 H 1.074539 2.968849 4.009288 3.049454 0.000000 11 H 1.074041 2.536987 3.711858 2.432093 1.807771 12 H 2.407102 1.807771 3.049454 4.009288 2.186068 13 H 4.089502 4.247895 2.429302 3.702964 4.425812 14 H 3.460132 3.754187 3.049186 4.016190 3.362207 15 H 2.700732 4.436962 4.016190 3.049186 2.546629 16 H 3.372778 4.943484 3.702964 2.429302 3.752164 11 12 13 14 15 11 H 0.000000 12 H 2.968849 0.000000 13 H 4.943484 3.752164 0.000000 14 H 4.436962 2.546629 1.808133 0.000000 15 H 3.754187 3.362207 2.970655 2.204467 0.000000 16 H 4.247895 4.425812 2.520086 2.970655 1.808133 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374622 1.157854 1.061153 2 6 0 -0.374622 -0.185629 1.384884 3 6 0 0.696710 -0.997871 1.060038 4 6 0 0.696710 -0.997871 -1.060038 5 6 0 -0.374622 -0.185629 -1.384884 6 6 0 -0.374622 1.157854 -1.061153 7 1 0 -1.243175 1.754669 1.268494 8 1 0 -1.327224 -0.659657 1.549636 9 1 0 -1.327224 -0.659657 -1.549636 10 1 0 0.555093 1.695671 -1.093034 11 1 0 -1.243175 1.754669 -1.268494 12 1 0 0.555093 1.695671 1.093034 13 1 0 0.642473 -2.051756 1.260043 14 1 0 1.688038 -0.585047 1.102234 15 1 0 1.688038 -0.585047 -1.102234 16 1 0 0.642473 -2.051756 -1.260043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449256 3.7969915 2.4017109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3383863343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973520 0.000000 0.000000 -0.228601 Ang= -26.43 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602703329 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001951457 -0.000740159 -0.001019557 2 6 0.001282220 -0.000055946 -0.000543799 3 6 -0.001200569 0.000359580 -0.000068725 4 6 -0.000067057 0.000713685 0.001030312 5 6 0.000558378 -0.000282072 -0.001245626 6 6 0.001161117 0.000232198 0.001998351 7 1 -0.000009444 0.000035756 0.000164987 8 1 0.000095794 -0.000198530 -0.000479450 9 1 0.000518914 -0.000066349 -0.000069198 10 1 -0.000033443 0.000010255 0.000132561 11 1 -0.000168148 -0.000013823 0.000011109 12 1 -0.000129914 -0.000019883 0.000039023 13 1 -0.000219242 -0.000094724 -0.000360080 14 1 0.000179766 0.000103844 0.000374150 15 1 -0.000384576 -0.000072455 -0.000173029 16 1 0.000367660 0.000088622 0.000208973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998351 RMS 0.000632767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840125 RMS 0.000394660 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20918 0.00602 0.01248 0.01419 0.02077 Eigenvalues --- 0.03068 0.04190 0.05049 0.05339 0.06138 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07130 Eigenvalues --- 0.07894 0.08174 0.08276 0.08286 0.08672 Eigenvalues --- 0.09772 0.10086 0.14849 0.14877 0.15980 Eigenvalues --- 0.16278 0.19235 0.28924 0.36045 0.36045 Eigenvalues --- 0.36046 0.36054 0.36059 0.36059 0.36059 Eigenvalues --- 0.36185 0.36367 0.37891 0.39309 0.40536 Eigenvalues --- 0.41536 0.471331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.61928 -0.52267 0.18208 0.18208 -0.17583 R5 D20 D36 D3 D39 1 -0.17583 0.13589 -0.13589 0.12781 -0.12781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.18208 -0.00099 -0.20918 2 R2 -0.57904 -0.52267 0.00000 0.00602 3 R3 0.00417 -0.00211 -0.00081 0.01248 4 R4 0.00338 -0.00418 0.00000 0.01419 5 R5 -0.06457 -0.17583 0.00000 0.02077 6 R6 0.00000 0.01981 -0.00045 0.03068 7 R7 0.57941 0.61928 0.00000 0.04190 8 R8 -0.00417 -0.00370 -0.00026 0.05049 9 R9 -0.00337 -0.00249 0.00000 0.05339 10 R10 -0.06457 -0.17583 0.00015 0.06138 11 R11 -0.00337 -0.00249 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06462 0.18208 0.00000 0.06681 14 R14 0.00000 0.01981 -0.00012 0.06805 15 R15 0.00338 -0.00418 0.00003 0.07130 16 R16 0.00417 -0.00211 0.00000 0.07894 17 A1 0.10790 0.08352 0.00016 0.08174 18 A2 -0.04658 -0.02293 0.00000 0.08276 19 A3 -0.02109 -0.02390 0.00022 0.08286 20 A4 0.04578 -0.00957 0.00000 0.08672 21 A5 0.00970 0.01919 -0.00033 0.09772 22 A6 -0.01886 -0.00274 0.00010 0.10086 23 A7 0.00008 -0.03124 0.00000 0.14849 24 A8 -0.00991 0.02075 0.00000 0.14877 25 A9 0.00988 0.01580 0.00000 0.15980 26 A10 -0.10824 -0.10824 0.00027 0.16278 27 A11 0.04613 0.04662 0.00000 0.19235 28 A12 0.02183 0.02666 0.00279 0.28924 29 A13 -0.04605 -0.04503 0.00000 0.36045 30 A14 -0.00930 -0.00655 0.00000 0.36045 31 A15 0.01913 0.01170 0.00002 0.36046 32 A16 -0.10824 -0.10824 0.00004 0.36054 33 A17 -0.00930 -0.00655 0.00000 0.36059 34 A18 -0.04605 -0.04503 0.00000 0.36059 35 A19 0.02183 0.02666 0.00002 0.36059 36 A20 0.04613 0.04662 -0.00025 0.36185 37 A21 0.01913 0.01170 0.00000 0.36367 38 A22 0.00008 -0.03124 -0.00137 0.37891 39 A23 0.00988 0.01580 0.00000 0.39309 40 A24 -0.00991 0.02075 0.00065 0.40536 41 A25 0.10790 0.08352 0.00000 0.41536 42 A26 0.00970 0.01919 -0.00118 0.47133 43 A27 0.04578 -0.00957 0.000001000.00000 44 A28 -0.02109 -0.02390 0.000001000.00000 45 A29 -0.04658 -0.02293 0.000001000.00000 46 A30 -0.01886 -0.00274 0.000001000.00000 47 D1 0.05552 0.09179 0.000001000.00000 48 D2 0.05325 0.07272 0.000001000.00000 49 D3 0.16643 0.12781 0.000001000.00000 50 D4 0.16416 0.10873 0.000001000.00000 51 D5 -0.01312 0.02734 0.000001000.00000 52 D6 -0.01539 0.00826 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00039 0.00476 0.000001000.00000 55 D9 0.01171 0.00433 0.000001000.00000 56 D10 -0.01171 -0.00433 0.000001000.00000 57 D11 -0.01133 0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00039 -0.00476 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01133 -0.00043 0.000001000.00000 62 D16 0.05493 0.00618 0.000001000.00000 63 D17 0.16602 0.11576 0.000001000.00000 64 D18 -0.01350 -0.05731 0.000001000.00000 65 D19 0.05295 0.02631 0.000001000.00000 66 D20 0.16404 0.13589 0.000001000.00000 67 D21 -0.01547 -0.03718 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00015 0.00574 0.000001000.00000 70 D24 0.01118 0.01020 0.000001000.00000 71 D25 -0.01118 -0.01020 0.000001000.00000 72 D26 -0.01133 -0.00447 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00015 -0.00574 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01133 0.00447 0.000001000.00000 77 D31 -0.05493 -0.00618 0.000001000.00000 78 D32 -0.05295 -0.02631 0.000001000.00000 79 D33 0.01350 0.05731 0.000001000.00000 80 D34 0.01547 0.03718 0.000001000.00000 81 D35 -0.16602 -0.11576 0.000001000.00000 82 D36 -0.16404 -0.13589 0.000001000.00000 83 D37 -0.05552 -0.09179 0.000001000.00000 84 D38 0.01312 -0.02734 0.000001000.00000 85 D39 -0.16643 -0.12781 0.000001000.00000 86 D40 -0.05325 -0.07272 0.000001000.00000 87 D41 0.01539 -0.00826 0.000001000.00000 88 D42 -0.16416 -0.10873 0.000001000.00000 RFO step: Lambda0=4.709313763D-06 Lambda=-9.89720400D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00955474 RMS(Int)= 0.00006277 Iteration 2 RMS(Cart)= 0.00006203 RMS(Int)= 0.00002170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002170 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R2 4.01058 0.00184 0.00000 -0.01307 -0.01308 3.99749 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61371 0.00007 0.00000 -0.00024 -0.00023 2.61348 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00636 0.00095 0.00000 0.00647 0.00648 4.01285 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61371 0.00007 0.00000 -0.00024 -0.00023 2.61348 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80725 -0.00024 0.00000 0.00496 0.00490 1.81215 A2 2.08862 0.00000 0.00000 -0.00406 -0.00407 2.08455 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76506 0.00030 0.00000 0.00360 0.00365 1.76871 A5 1.60047 -0.00016 0.00000 0.00485 0.00485 1.60532 A6 1.99966 0.00001 0.00000 -0.00267 -0.00270 1.99696 A7 2.11285 0.00139 0.00000 0.00985 0.00982 2.12267 A8 2.05313 -0.00068 0.00000 -0.00504 -0.00502 2.04811 A9 2.05183 -0.00066 0.00000 -0.00366 -0.00365 2.04817 A10 1.80788 -0.00008 0.00000 0.00147 0.00141 1.80929 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A12 2.07110 0.00011 0.00000 0.00237 0.00237 2.07347 A13 1.75810 0.00051 0.00000 0.00812 0.00814 1.76625 A14 1.61007 -0.00044 0.00000 -0.00901 -0.00898 1.60109 A15 2.00005 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A16 1.80788 -0.00008 0.00000 0.00147 0.00141 1.80929 A17 1.61007 -0.00044 0.00000 -0.00901 -0.00898 1.60109 A18 1.75810 0.00051 0.00000 0.00812 0.00814 1.76625 A19 2.07110 0.00011 0.00000 0.00237 0.00237 2.07347 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A21 2.00005 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A22 2.11285 0.00139 0.00000 0.00985 0.00982 2.12267 A23 2.05183 -0.00066 0.00000 -0.00366 -0.00365 2.04817 A24 2.05313 -0.00068 0.00000 -0.00504 -0.00502 2.04811 A25 1.80725 -0.00024 0.00000 0.00496 0.00490 1.81215 A26 1.60047 -0.00016 0.00000 0.00485 0.00485 1.60532 A27 1.76506 0.00030 0.00000 0.00360 0.00365 1.76871 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08862 0.00000 0.00000 -0.00406 -0.00407 2.08455 A30 1.99966 0.00001 0.00000 -0.00267 -0.00270 1.99696 D1 1.12948 -0.00048 0.00000 -0.01120 -0.01123 1.11825 D2 -1.62232 -0.00046 0.00000 -0.01356 -0.01358 -1.63589 D3 3.07478 -0.00027 0.00000 -0.00516 -0.00519 3.06958 D4 0.32297 -0.00025 0.00000 -0.00752 -0.00754 0.31543 D5 -0.60858 -0.00016 0.00000 -0.01985 -0.01985 -0.62843 D6 2.92280 -0.00014 0.00000 -0.02221 -0.02219 2.90061 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00005 0.00000 -0.00210 -0.00210 -2.09733 D9 2.17284 0.00004 0.00000 -0.00094 -0.00093 2.17190 D10 -2.17284 -0.00004 0.00000 0.00094 0.00093 -2.17190 D11 2.01511 0.00002 0.00000 -0.00116 -0.00116 2.01395 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00005 0.00000 0.00210 0.00210 2.09733 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01511 -0.00002 0.00000 0.00116 0.00116 -2.01395 D16 -1.12980 0.00040 0.00000 0.01299 0.01299 -1.11681 D17 -3.06597 -0.00013 0.00000 0.00232 0.00233 -3.06364 D18 0.62008 -0.00014 0.00000 0.00396 0.00396 0.62404 D19 1.62228 0.00037 0.00000 0.01505 0.01504 1.63732 D20 -0.31389 -0.00016 0.00000 0.00438 0.00439 -0.30950 D21 -2.91102 -0.00017 0.00000 0.00603 0.00601 -2.90501 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09829 -0.00004 0.00000 0.00003 0.00003 2.09833 D24 -2.16808 -0.00008 0.00000 -0.00292 -0.00293 -2.17101 D25 2.16808 0.00008 0.00000 0.00292 0.00293 2.17101 D26 -2.01681 0.00005 0.00000 0.00294 0.00296 -2.01385 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09829 0.00004 0.00000 -0.00003 -0.00003 -2.09833 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01681 -0.00005 0.00000 -0.00294 -0.00296 2.01385 D31 1.12980 -0.00040 0.00000 -0.01299 -0.01299 1.11681 D32 -1.62228 -0.00037 0.00000 -0.01505 -0.01504 -1.63732 D33 -0.62008 0.00014 0.00000 -0.00396 -0.00396 -0.62404 D34 2.91102 0.00017 0.00000 -0.00603 -0.00601 2.90501 D35 3.06597 0.00013 0.00000 -0.00232 -0.00233 3.06364 D36 0.31389 0.00016 0.00000 -0.00438 -0.00439 0.30950 D37 -1.12948 0.00048 0.00000 0.01120 0.01123 -1.11825 D38 0.60858 0.00016 0.00000 0.01985 0.01985 0.62843 D39 -3.07478 0.00027 0.00000 0.00516 0.00519 -3.06958 D40 1.62232 0.00046 0.00000 0.01356 0.01358 1.63589 D41 -2.92280 0.00014 0.00000 0.02221 0.02219 -2.90061 D42 -0.32297 0.00025 0.00000 0.00752 0.00754 -0.31543 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.036836 0.001800 NO RMS Displacement 0.009555 0.001200 NO Predicted change in Energy=-4.744319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.499496 1.728244 0.095300 2 6 0 -6.257384 2.883539 0.017748 3 6 0 -5.720514 4.073650 -0.438409 4 6 0 -4.232919 4.538370 1.003943 5 6 0 -4.312042 3.491257 1.903925 6 6 0 -4.017592 2.191186 1.532134 7 1 0 -5.932474 0.840090 0.517023 8 1 0 -7.133949 2.942645 0.639817 9 1 0 -4.938371 3.628535 2.768618 10 1 0 -3.226476 2.024399 0.824537 11 1 0 -4.154610 1.395488 2.240816 12 1 0 -4.760338 1.545226 -0.662674 13 1 0 -6.317976 4.966247 -0.416967 14 1 0 -4.992323 4.044085 -1.227831 15 1 0 -3.459129 4.523049 0.258732 16 1 0 -4.538062 5.522286 1.308813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383876 0.000000 3 C 2.415497 1.382994 0.000000 4 C 3.213511 2.794549 2.123507 0.000000 5 C 2.790947 2.776930 2.794549 1.382994 0.000000 6 C 2.115383 2.790947 3.213511 2.415497 1.383876 7 H 1.074308 2.128503 3.378415 4.099128 3.402644 8 H 2.107772 1.076489 2.107021 3.330900 3.140399 9 H 3.327551 3.140399 3.330900 2.107021 1.076489 10 H 2.405434 3.251989 3.466221 2.713884 2.120189 11 H 2.553954 3.402644 4.099128 3.378415 2.128503 12 H 1.074419 2.120189 2.713884 3.466221 3.251989 13 H 3.378903 2.128455 1.074313 2.559204 3.403808 14 H 2.714962 2.121017 1.074395 2.408699 3.252122 15 H 3.464209 3.252122 2.408699 1.074395 2.121017 16 H 4.097770 3.403808 2.559204 1.074313 2.128455 6 7 8 9 10 6 C 0.000000 7 H 2.553954 0.000000 8 H 3.327551 2.424739 0.000000 9 H 2.107772 3.719321 3.134135 0.000000 10 H 1.074419 2.969777 4.018164 3.046849 0.000000 11 H 1.074308 2.537859 3.719321 2.424739 1.806324 12 H 2.405434 1.806324 3.046849 4.018164 2.189551 13 H 4.097770 4.248073 2.424370 3.720314 4.444454 14 H 3.464209 3.767491 3.047596 4.018358 3.377805 15 H 2.714962 4.443910 4.018358 3.047596 2.572453 16 H 3.378903 4.949169 3.720314 2.424370 3.766961 11 12 13 14 15 11 H 0.000000 12 H 2.969777 0.000000 13 H 4.949169 3.766961 0.000000 14 H 4.443910 2.572453 1.806997 0.000000 15 H 3.767491 3.377805 2.970858 2.188598 0.000000 16 H 4.248073 4.444454 2.540786 2.970858 1.806997 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689142 1.007636 1.057691 2 6 0 -0.369925 0.180545 1.388465 3 6 0 -0.369925 -1.163305 1.061753 4 6 0 -0.369925 -1.163305 -1.061753 5 6 0 -0.369925 0.180545 -1.388465 6 6 0 0.689142 1.007636 -1.057691 7 1 0 0.623966 2.058954 1.268929 8 1 0 -1.323952 0.646123 1.567068 9 1 0 -1.323952 0.646123 -1.567068 10 1 0 1.685830 0.608120 -1.094776 11 1 0 0.623966 2.058954 -1.268929 12 1 0 1.685830 0.608120 1.094776 13 1 0 -1.239583 -1.758546 1.270393 14 1 0 0.557983 -1.703909 1.094299 15 1 0 0.557983 -1.703909 -1.094299 16 1 0 -1.239583 -1.758546 -1.270393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293647 3.7953559 2.3915035 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1197918318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897225 0.000000 0.000000 0.441574 Ang= 52.41 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602734996 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565040 0.000020973 -0.000882487 2 6 0.000486638 0.001304432 0.000066662 3 6 -0.002139330 -0.001860697 -0.001297370 4 6 0.001765601 -0.000640810 0.002488797 5 6 -0.000454401 0.001010454 -0.000845757 6 6 0.000822940 0.000454573 0.000463279 7 1 -0.000031331 0.000150052 0.000053013 8 1 0.000054984 0.000032007 0.000049690 9 1 -0.000056084 -0.000002691 -0.000058001 10 1 -0.000107912 0.000026607 -0.000285955 11 1 -0.000097038 0.000129525 -0.000010696 12 1 0.000261976 0.000142158 0.000072683 13 1 0.000019837 -0.000164366 0.000104112 14 1 0.000333794 -0.000117668 0.000303234 15 1 -0.000246320 -0.000298894 -0.000259237 16 1 -0.000048314 -0.000185656 0.000038033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488797 RMS 0.000740096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833506 RMS 0.000369540 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20985 0.00602 0.01412 0.01568 0.02072 Eigenvalues --- 0.03354 0.04164 0.04949 0.05337 0.06079 Eigenvalues --- 0.06255 0.06488 0.06702 0.06732 0.07118 Eigenvalues --- 0.07875 0.08055 0.08217 0.08291 0.08700 Eigenvalues --- 0.09687 0.10184 0.14886 0.14912 0.16020 Eigenvalues --- 0.16229 0.19323 0.27558 0.36045 0.36045 Eigenvalues --- 0.36046 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36186 0.36367 0.37757 0.39312 0.40470 Eigenvalues --- 0.41579 0.465501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.62428 -0.53189 0.18373 0.18373 -0.17919 R5 D20 D36 D3 D39 1 -0.17919 0.14025 -0.14025 0.12267 -0.12267 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.18373 0.00143 -0.20985 2 R2 -0.57878 -0.53189 0.00000 0.00602 3 R3 0.00419 -0.00161 0.00000 0.01412 4 R4 0.00339 -0.00396 0.00011 0.01568 5 R5 -0.06438 -0.17919 0.00000 0.02072 6 R6 0.00000 0.01893 0.00008 0.03354 7 R7 0.58084 0.62428 0.00000 0.04164 8 R8 -0.00415 -0.00340 -0.00079 0.04949 9 R9 -0.00335 -0.00294 0.00000 0.05337 10 R10 -0.06438 -0.17919 0.00009 0.06079 11 R11 -0.00335 -0.00294 0.00000 0.06255 12 R12 -0.00415 -0.00340 0.00000 0.06488 13 R13 0.06458 0.18373 0.00000 0.06702 14 R14 0.00000 0.01893 -0.00008 0.06732 15 R15 0.00339 -0.00396 0.00005 0.07118 16 R16 0.00419 -0.00161 0.00000 0.07875 17 A1 0.10741 0.09077 0.00009 0.08055 18 A2 -0.04744 -0.02827 -0.00008 0.08217 19 A3 -0.02209 -0.02681 0.00000 0.08291 20 A4 0.04671 -0.00128 0.00000 0.08700 21 A5 0.00964 0.02619 0.00009 0.09687 22 A6 -0.01947 -0.00787 0.00045 0.10184 23 A7 0.00013 -0.02194 0.00012 0.14886 24 A8 -0.00957 0.01673 0.00000 0.14912 25 A9 0.00969 0.01201 0.00000 0.16020 26 A10 -0.10884 -0.10291 0.00143 0.16229 27 A11 0.04690 0.04266 0.00000 0.19323 28 A12 0.02133 0.02642 -0.00025 0.27558 29 A13 -0.04642 -0.03331 0.00000 0.36045 30 A14 -0.00815 -0.00747 0.00000 0.36045 31 A15 0.01900 0.00755 0.00009 0.36046 32 A16 -0.10884 -0.10291 -0.00013 0.36058 33 A17 -0.00815 -0.00747 0.00000 0.36059 34 A18 -0.04642 -0.03331 0.00000 0.36059 35 A19 0.02133 0.02642 -0.00018 0.36062 36 A20 0.04690 0.04266 0.00011 0.36186 37 A21 0.01900 0.00755 0.00000 0.36367 38 A22 0.00013 -0.02194 0.00040 0.37757 39 A23 0.00969 0.01201 0.00000 0.39312 40 A24 -0.00957 0.01673 0.00091 0.40470 41 A25 0.10741 0.09077 0.00000 0.41579 42 A26 0.00964 0.02619 -0.00243 0.46550 43 A27 0.04671 -0.00128 0.000001000.00000 44 A28 -0.02209 -0.02681 0.000001000.00000 45 A29 -0.04744 -0.02827 0.000001000.00000 46 A30 -0.01947 -0.00787 0.000001000.00000 47 D1 0.05576 0.07405 0.000001000.00000 48 D2 0.05298 0.05142 0.000001000.00000 49 D3 0.16666 0.12267 0.000001000.00000 50 D4 0.16389 0.10004 0.000001000.00000 51 D5 -0.01236 -0.00218 0.000001000.00000 52 D6 -0.01514 -0.02481 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00051 0.00345 0.000001000.00000 55 D9 0.01200 0.00547 0.000001000.00000 56 D10 -0.01200 -0.00547 0.000001000.00000 57 D11 -0.01149 -0.00202 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00051 -0.00345 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01149 0.00202 0.000001000.00000 62 D16 0.05285 0.02328 0.000001000.00000 63 D17 0.16468 0.11663 0.000001000.00000 64 D18 -0.01483 -0.03830 0.000001000.00000 65 D19 0.05157 0.04691 0.000001000.00000 66 D20 0.16339 0.14025 0.000001000.00000 67 D21 -0.01612 -0.01467 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00060 0.00717 0.000001000.00000 70 D24 0.01230 0.00894 0.000001000.00000 71 D25 -0.01230 -0.00894 0.000001000.00000 72 D26 -0.01169 -0.00176 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00060 -0.00717 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01169 0.00176 0.000001000.00000 77 D31 -0.05285 -0.02328 0.000001000.00000 78 D32 -0.05157 -0.04691 0.000001000.00000 79 D33 0.01483 0.03830 0.000001000.00000 80 D34 0.01612 0.01467 0.000001000.00000 81 D35 -0.16468 -0.11663 0.000001000.00000 82 D36 -0.16339 -0.14025 0.000001000.00000 83 D37 -0.05576 -0.07405 0.000001000.00000 84 D38 0.01236 0.00218 0.000001000.00000 85 D39 -0.16666 -0.12267 0.000001000.00000 86 D40 -0.05298 -0.05142 0.000001000.00000 87 D41 0.01514 0.02481 0.000001000.00000 88 D42 -0.16389 -0.10004 0.000001000.00000 RFO step: Lambda0=9.806234818D-06 Lambda=-4.42836619D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275668 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61515 -0.00036 0.00000 -0.00251 -0.00251 2.61264 R2 3.99749 0.00052 0.00000 0.01226 0.01226 4.00975 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00010 0.00000 0.00028 0.00028 2.03064 R5 2.61348 -0.00183 0.00000 -0.00149 -0.00149 2.61199 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01285 0.00174 0.00000 0.00285 0.00285 4.01570 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61348 -0.00183 0.00000 -0.00149 -0.00149 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61515 -0.00036 0.00000 -0.00251 -0.00251 2.61264 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03036 0.00010 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81215 0.00017 0.00000 -0.00132 -0.00132 1.81083 A2 2.08455 -0.00007 0.00000 -0.00016 -0.00016 2.08438 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A4 1.76871 -0.00010 0.00000 -0.00284 -0.00283 1.76588 A5 1.60532 -0.00018 0.00000 -0.00036 -0.00036 1.60496 A6 1.99696 0.00010 0.00000 0.00123 0.00123 1.99818 A7 2.12267 -0.00054 0.00000 -0.00377 -0.00378 2.11889 A8 2.04811 0.00029 0.00000 0.00186 0.00186 2.04997 A9 2.04817 0.00026 0.00000 0.00208 0.00208 2.05026 A10 1.80929 0.00007 0.00000 0.00044 0.00043 1.80972 A11 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A12 2.07347 0.00000 0.00000 -0.00037 -0.00037 2.07310 A13 1.76625 -0.00003 0.00000 -0.00095 -0.00095 1.76529 A14 1.60109 -0.00025 0.00000 -0.00146 -0.00145 1.59964 A15 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A16 1.80929 0.00007 0.00000 0.00044 0.00043 1.80972 A17 1.60109 -0.00025 0.00000 -0.00146 -0.00145 1.59964 A18 1.76625 -0.00003 0.00000 -0.00095 -0.00095 1.76529 A19 2.07347 0.00000 0.00000 -0.00037 -0.00037 2.07310 A20 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A21 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A22 2.12267 -0.00054 0.00000 -0.00377 -0.00378 2.11889 A23 2.04817 0.00026 0.00000 0.00208 0.00208 2.05026 A24 2.04811 0.00029 0.00000 0.00186 0.00186 2.04997 A25 1.81215 0.00017 0.00000 -0.00132 -0.00132 1.81083 A26 1.60532 -0.00018 0.00000 -0.00036 -0.00036 1.60496 A27 1.76871 -0.00010 0.00000 -0.00284 -0.00283 1.76588 A28 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08455 -0.00007 0.00000 -0.00016 -0.00016 2.08438 A30 1.99696 0.00010 0.00000 0.00123 0.00123 1.99818 D1 1.11825 0.00009 0.00000 0.00265 0.00264 1.12090 D2 -1.63589 0.00002 0.00000 0.00165 0.00165 -1.63425 D3 3.06958 0.00005 0.00000 -0.00190 -0.00190 3.06768 D4 0.31543 -0.00002 0.00000 -0.00290 -0.00290 0.31253 D5 -0.62843 0.00019 0.00000 0.00337 0.00337 -0.62506 D6 2.90061 0.00012 0.00000 0.00237 0.00237 2.90298 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09733 -0.00001 0.00000 -0.00116 -0.00115 -2.09849 D9 2.17190 -0.00006 0.00000 -0.00196 -0.00195 2.16995 D10 -2.17190 0.00006 0.00000 0.00196 0.00195 -2.16995 D11 2.01395 0.00005 0.00000 0.00080 0.00080 2.01474 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09733 0.00001 0.00000 0.00116 0.00115 2.09849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01395 -0.00005 0.00000 -0.00080 -0.00080 -2.01474 D16 -1.11681 -0.00003 0.00000 -0.00352 -0.00352 -1.12034 D17 -3.06364 -0.00003 0.00000 -0.00268 -0.00268 -3.06631 D18 0.62404 -0.00029 0.00000 -0.00512 -0.00512 0.61892 D19 1.63732 0.00005 0.00000 -0.00257 -0.00258 1.63475 D20 -0.30950 0.00004 0.00000 -0.00173 -0.00173 -0.31123 D21 -2.90501 -0.00022 0.00000 -0.00417 -0.00417 -2.90918 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09833 -0.00006 0.00000 -0.00075 -0.00075 2.09758 D24 -2.17101 0.00002 0.00000 0.00015 0.00015 -2.17086 D25 2.17101 -0.00002 0.00000 -0.00015 -0.00015 2.17086 D26 -2.01385 -0.00008 0.00000 -0.00090 -0.00090 -2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09833 0.00006 0.00000 0.00075 0.00075 -2.09758 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01385 0.00008 0.00000 0.00090 0.00090 2.01474 D31 1.11681 0.00003 0.00000 0.00352 0.00352 1.12034 D32 -1.63732 -0.00005 0.00000 0.00257 0.00258 -1.63475 D33 -0.62404 0.00029 0.00000 0.00512 0.00512 -0.61892 D34 2.90501 0.00022 0.00000 0.00417 0.00417 2.90918 D35 3.06364 0.00003 0.00000 0.00268 0.00268 3.06631 D36 0.30950 -0.00004 0.00000 0.00173 0.00173 0.31123 D37 -1.11825 -0.00009 0.00000 -0.00265 -0.00264 -1.12090 D38 0.62843 -0.00019 0.00000 -0.00337 -0.00337 0.62506 D39 -3.06958 -0.00005 0.00000 0.00190 0.00190 -3.06768 D40 1.63589 -0.00002 0.00000 -0.00165 -0.00165 1.63425 D41 -2.90061 -0.00012 0.00000 -0.00237 -0.00237 -2.90298 D42 -0.31543 0.00002 0.00000 0.00290 0.00290 -0.31253 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.009499 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy=-1.724922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.501481 1.729829 0.092062 2 6 0 -6.259727 2.883556 0.018465 3 6 0 -5.720913 4.071584 -0.438443 4 6 0 -4.232261 4.536634 1.004934 5 6 0 -4.312773 3.491778 1.906204 6 6 0 -4.015033 2.194191 1.533301 7 1 0 -5.931951 0.841536 0.515682 8 1 0 -7.135325 2.942705 0.642110 9 1 0 -4.940598 3.628330 2.770087 10 1 0 -3.224134 2.028888 0.824887 11 1 0 -4.153767 1.397034 2.239784 12 1 0 -4.762004 1.548462 -0.666210 13 1 0 -6.316487 4.965210 -0.417744 14 1 0 -4.991146 4.039411 -1.226354 15 1 0 -3.459080 4.518023 0.259116 16 1 0 -4.536977 5.521123 1.307645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382548 0.000000 3 C 2.411099 1.382207 0.000000 4 C 3.212850 2.795783 2.125015 0.000000 5 C 2.794388 2.779230 2.795783 1.382207 0.000000 6 C 2.121870 2.794388 3.212850 2.411099 1.382548 7 H 1.074162 2.127089 3.374626 4.096591 3.402804 8 H 2.107858 1.076617 2.107730 3.331671 3.141053 9 H 3.330272 3.141053 3.331671 2.107730 1.076617 10 H 2.410971 3.255088 3.464465 2.708787 2.120007 11 H 2.557303 3.402804 4.096591 3.374626 2.127089 12 H 1.074569 2.120007 2.708787 3.464465 3.255088 13 H 3.375177 2.127623 1.074106 2.559627 3.403911 14 H 2.707919 2.120111 1.074430 2.408689 3.251617 15 H 3.460250 3.251617 2.408689 1.074430 2.120111 16 H 4.096561 3.403911 2.559627 1.074106 2.127623 6 7 8 9 10 6 C 0.000000 7 H 2.557303 0.000000 8 H 3.330272 2.424665 0.000000 9 H 2.107858 3.719051 3.132921 0.000000 10 H 1.074569 2.972825 4.020682 3.047666 0.000000 11 H 1.074162 2.538316 3.719051 2.424665 1.807039 12 H 2.410971 1.807039 3.047666 4.020682 2.195273 13 H 4.096561 4.245449 2.425760 3.720563 4.441708 14 H 3.460250 3.761144 3.048184 4.017846 3.372258 15 H 2.707919 4.438183 4.017846 3.048184 2.563414 16 H 3.375177 4.946887 3.720563 2.425760 3.761957 11 12 13 14 15 11 H 0.000000 12 H 2.972825 0.000000 13 H 4.946887 3.761957 0.000000 14 H 4.438183 2.563414 1.807619 0.000000 15 H 3.761144 3.372258 2.970336 2.186988 0.000000 16 H 4.245449 4.441708 2.540209 2.970336 1.807619 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691142 1.003672 1.060935 2 6 0 -0.371177 0.182158 1.389615 3 6 0 -0.371177 -1.160785 1.062508 4 6 0 -0.371177 -1.160785 -1.062508 5 6 0 -0.371177 0.182158 -1.389615 6 6 0 0.691142 1.003672 -1.060935 7 1 0 0.628894 2.055619 1.269158 8 1 0 -1.324446 0.650246 1.566460 9 1 0 -1.324446 0.650246 -1.566460 10 1 0 1.686533 0.600500 -1.097637 11 1 0 0.628894 2.055619 -1.269158 12 1 0 1.686533 0.600500 1.097637 13 1 0 -1.240920 -1.755894 1.270105 14 1 0 0.557205 -1.700737 1.093494 15 1 0 0.557205 -1.700737 -1.093494 16 1 0 -1.240920 -1.755894 -1.270105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398769 3.7853941 2.3919424 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1416827150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001101 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602754936 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687430 -0.000962334 -0.000581136 2 6 0.000710624 0.000906968 0.000355831 3 6 -0.001629351 -0.000427744 -0.001091560 4 6 0.001139804 0.000437331 0.001593374 5 6 -0.000603577 0.000496416 -0.000918400 6 6 0.000835394 -0.000486609 0.000895374 7 1 0.000047837 -0.000059776 -0.000013218 8 1 0.000146016 0.000022996 -0.000119979 9 1 0.000109828 0.000011691 -0.000155066 10 1 -0.000334914 0.000044280 -0.000272511 11 1 0.000031792 -0.000064789 -0.000028775 12 1 0.000239564 0.000223745 0.000284496 13 1 0.000026300 0.000034686 -0.000025333 14 1 0.000110690 -0.000062106 0.000186650 15 1 -0.000156536 -0.000145587 -0.000072448 16 1 0.000013959 0.000030831 -0.000037298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629351 RMS 0.000559165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157235 RMS 0.000214620 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19009 0.00387 0.00601 0.01414 0.02072 Eigenvalues --- 0.02219 0.03825 0.04172 0.05335 0.06258 Eigenvalues --- 0.06426 0.06485 0.06693 0.06738 0.07251 Eigenvalues --- 0.07879 0.07948 0.08261 0.08292 0.08696 Eigenvalues --- 0.09666 0.10094 0.14875 0.14907 0.15483 Eigenvalues --- 0.16013 0.19293 0.28048 0.36045 0.36045 Eigenvalues --- 0.36045 0.36056 0.36059 0.36059 0.36070 Eigenvalues --- 0.36215 0.36367 0.37953 0.39326 0.39895 Eigenvalues --- 0.41569 0.463451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.66668 -0.47598 -0.18516 -0.18516 0.17040 R13 D20 D36 D3 D39 1 0.17040 0.13617 -0.13617 0.10521 -0.10521 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17040 0.00090 -0.19009 2 R2 -0.57923 -0.47598 0.00076 0.00387 3 R3 0.00418 -0.00333 0.00000 0.00601 4 R4 0.00338 -0.00207 0.00000 0.01414 5 R5 -0.06448 -0.18516 0.00000 0.02072 6 R6 0.00000 0.02332 -0.00033 0.02219 7 R7 0.57998 0.66668 -0.00007 0.03825 8 R8 -0.00416 -0.00568 0.00000 0.04172 9 R9 -0.00337 -0.00284 0.00000 0.05335 10 R10 -0.06448 -0.18516 0.00000 0.06258 11 R11 -0.00337 -0.00284 0.00011 0.06426 12 R12 -0.00416 -0.00568 0.00000 0.06485 13 R13 0.06456 0.17040 0.00000 0.06693 14 R14 0.00000 0.02332 0.00000 0.06738 15 R15 0.00338 -0.00207 0.00012 0.07251 16 R16 0.00418 -0.00333 0.00000 0.07879 17 A1 0.10790 0.08980 0.00013 0.07948 18 A2 -0.04702 -0.03915 -0.00017 0.08261 19 A3 -0.02186 -0.01547 0.00000 0.08292 20 A4 0.04650 -0.02206 0.00000 0.08696 21 A5 0.00929 0.03857 -0.00011 0.09666 22 A6 -0.01927 -0.00165 0.00008 0.10094 23 A7 0.00004 -0.04802 0.00005 0.14875 24 A8 -0.00970 0.02837 0.00000 0.14907 25 A9 0.00975 0.02835 0.00034 0.15483 26 A10 -0.10843 -0.10210 0.00000 0.16013 27 A11 0.04677 0.04333 0.00000 0.19293 28 A12 0.02122 0.02882 0.00117 0.28048 29 A13 -0.04627 -0.03594 0.00002 0.36045 30 A14 -0.00877 -0.03078 0.00000 0.36045 31 A15 0.01889 0.01707 0.00000 0.36045 32 A16 -0.10843 -0.10210 -0.00002 0.36056 33 A17 -0.00877 -0.03078 0.00000 0.36059 34 A18 -0.04627 -0.03594 0.00000 0.36059 35 A19 0.02122 0.02882 0.00002 0.36070 36 A20 0.04677 0.04333 -0.00008 0.36215 37 A21 0.01889 0.01707 0.00000 0.36367 38 A22 0.00004 -0.04802 -0.00064 0.37953 39 A23 0.00975 0.02835 0.00000 0.39326 40 A24 -0.00970 0.02837 -0.00074 0.39895 41 A25 0.10790 0.08980 0.00000 0.41569 42 A26 0.00929 0.03857 0.00013 0.46345 43 A27 0.04650 -0.02206 0.000001000.00000 44 A28 -0.02186 -0.01547 0.000001000.00000 45 A29 -0.04702 -0.03915 0.000001000.00000 46 A30 -0.01927 -0.00165 0.000001000.00000 47 D1 0.05519 0.08860 0.000001000.00000 48 D2 0.05286 0.05656 0.000001000.00000 49 D3 0.16617 0.10521 0.000001000.00000 50 D4 0.16384 0.07317 0.000001000.00000 51 D5 -0.01308 -0.00590 0.000001000.00000 52 D6 -0.01540 -0.03794 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00038 -0.01189 0.000001000.00000 55 D9 0.01187 -0.01635 0.000001000.00000 56 D10 -0.01187 0.01635 0.000001000.00000 57 D11 -0.01149 0.00447 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00038 0.01189 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01149 -0.00447 0.000001000.00000 62 D16 0.05411 0.00840 0.000001000.00000 63 D17 0.16550 0.10413 0.000001000.00000 64 D18 -0.01402 -0.07956 0.000001000.00000 65 D19 0.05232 0.04044 0.000001000.00000 66 D20 0.16371 0.13617 0.000001000.00000 67 D21 -0.01581 -0.04752 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00056 0.00303 0.000001000.00000 70 D24 0.01211 0.00891 0.000001000.00000 71 D25 -0.01211 -0.00891 0.000001000.00000 72 D26 -0.01155 -0.00588 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00056 -0.00303 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01155 0.00588 0.000001000.00000 77 D31 -0.05411 -0.00840 0.000001000.00000 78 D32 -0.05232 -0.04044 0.000001000.00000 79 D33 0.01402 0.07956 0.000001000.00000 80 D34 0.01581 0.04752 0.000001000.00000 81 D35 -0.16550 -0.10413 0.000001000.00000 82 D36 -0.16371 -0.13617 0.000001000.00000 83 D37 -0.05519 -0.08860 0.000001000.00000 84 D38 0.01308 0.00590 0.000001000.00000 85 D39 -0.16617 -0.10521 0.000001000.00000 86 D40 -0.05286 -0.05656 0.000001000.00000 87 D41 0.01540 0.03794 0.000001000.00000 88 D42 -0.16384 -0.07317 0.000001000.00000 RFO step: Lambda0=4.226694327D-06 Lambda=-1.56216443D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507378 RMS(Int)= 0.00027830 Iteration 2 RMS(Cart)= 0.00031369 RMS(Int)= 0.00016825 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016825 ClnCor: largest displacement from symmetrization is 1.71D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00051 0.00000 0.00036 0.00036 2.61300 R2 4.00975 0.00032 0.00000 0.05761 0.05761 4.06736 R3 2.02987 0.00003 0.00000 -0.00018 -0.00018 2.02970 R4 2.03064 -0.00007 0.00000 -0.00130 -0.00130 2.02934 R5 2.61199 -0.00039 0.00000 0.00489 0.00489 2.61688 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03364 R7 4.01570 0.00116 0.00000 0.03064 0.03064 4.04634 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61199 -0.00039 0.00000 0.00489 0.00489 2.61688 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61264 0.00051 0.00000 0.00036 0.00036 2.61300 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03364 R15 2.03064 -0.00007 0.00000 -0.00130 -0.00130 2.02934 R16 2.02987 0.00003 0.00000 -0.00018 -0.00018 2.02970 A1 1.81083 -0.00013 0.00000 -0.01905 -0.01917 1.79166 A2 2.08438 0.00010 0.00000 0.00792 0.00724 2.09162 A3 2.07225 0.00001 0.00000 0.01068 0.01025 2.08250 A4 1.76588 0.00003 0.00000 -0.02356 -0.02347 1.74241 A5 1.60496 -0.00019 0.00000 -0.01147 -0.01131 1.59365 A6 1.99818 0.00003 0.00000 0.01043 0.00990 2.00809 A7 2.11889 0.00055 0.00000 0.00247 0.00239 2.12128 A8 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04988 A9 2.05026 -0.00026 0.00000 0.00040 0.00042 2.05068 A10 1.80972 -0.00021 0.00000 -0.01416 -0.01427 1.79545 A11 2.08584 0.00010 0.00000 0.01038 0.01024 2.09608 A12 2.07310 -0.00002 0.00000 -0.00253 -0.00268 2.07042 A13 1.76529 0.00009 0.00000 -0.00867 -0.00854 1.75676 A14 1.59964 -0.00006 0.00000 -0.00553 -0.00556 1.59408 A15 1.99946 0.00001 0.00000 0.00694 0.00682 2.00628 A16 1.80972 -0.00021 0.00000 -0.01416 -0.01427 1.79545 A17 1.59964 -0.00006 0.00000 -0.00553 -0.00556 1.59408 A18 1.76529 0.00009 0.00000 -0.00867 -0.00854 1.75676 A19 2.07310 -0.00002 0.00000 -0.00253 -0.00268 2.07042 A20 2.08584 0.00010 0.00000 0.01038 0.01024 2.09608 A21 1.99946 0.00001 0.00000 0.00694 0.00682 2.00628 A22 2.11889 0.00055 0.00000 0.00247 0.00239 2.12128 A23 2.05026 -0.00026 0.00000 0.00040 0.00042 2.05068 A24 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04988 A25 1.81083 -0.00013 0.00000 -0.01905 -0.01917 1.79166 A26 1.60496 -0.00019 0.00000 -0.01147 -0.01131 1.59365 A27 1.76588 0.00003 0.00000 -0.02356 -0.02347 1.74241 A28 2.07225 0.00001 0.00000 0.01068 0.01025 2.08250 A29 2.08438 0.00010 0.00000 0.00792 0.00724 2.09162 A30 1.99818 0.00003 0.00000 0.01043 0.00990 2.00809 D1 1.12090 0.00006 0.00000 0.03220 0.03216 1.15305 D2 -1.63425 -0.00008 0.00000 0.02416 0.02415 -1.61009 D3 3.06768 0.00006 0.00000 -0.00672 -0.00691 3.06077 D4 0.31253 -0.00008 0.00000 -0.01475 -0.01491 0.29762 D5 -0.62506 0.00035 0.00000 0.05361 0.05377 -0.57130 D6 2.90298 0.00022 0.00000 0.04557 0.04576 2.94874 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00007 0.00000 -0.00422 -0.00414 -2.10263 D9 2.16995 0.00008 0.00000 -0.00914 -0.00898 2.16097 D10 -2.16995 -0.00008 0.00000 0.00914 0.00898 -2.16097 D11 2.01474 -0.00001 0.00000 0.00492 0.00484 2.01958 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09849 -0.00007 0.00000 0.00422 0.00414 2.10263 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01474 0.00001 0.00000 -0.00492 -0.00484 -2.01958 D16 -1.12034 -0.00002 0.00000 -0.03466 -0.03465 -1.15499 D17 -3.06631 -0.00003 0.00000 -0.01891 -0.01881 -3.08512 D18 0.61892 -0.00022 0.00000 -0.05058 -0.05059 0.56833 D19 1.63475 0.00012 0.00000 -0.02673 -0.02676 1.60799 D20 -0.31123 0.00011 0.00000 -0.01099 -0.01091 -0.32214 D21 -2.90918 -0.00008 0.00000 -0.04265 -0.04269 -2.95187 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09758 -0.00008 0.00000 -0.00677 -0.00676 2.09082 D24 -2.17086 -0.00006 0.00000 -0.00201 -0.00206 -2.17292 D25 2.17086 0.00006 0.00000 0.00201 0.00206 2.17292 D26 -2.01474 -0.00001 0.00000 -0.00475 -0.00471 -2.01945 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09758 0.00008 0.00000 0.00677 0.00676 -2.09082 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01474 0.00001 0.00000 0.00475 0.00471 2.01945 D31 1.12034 0.00002 0.00000 0.03466 0.03465 1.15499 D32 -1.63475 -0.00012 0.00000 0.02673 0.02676 -1.60799 D33 -0.61892 0.00022 0.00000 0.05058 0.05059 -0.56833 D34 2.90918 0.00008 0.00000 0.04265 0.04269 2.95187 D35 3.06631 0.00003 0.00000 0.01891 0.01881 3.08512 D36 0.31123 -0.00011 0.00000 0.01099 0.01091 0.32214 D37 -1.12090 -0.00006 0.00000 -0.03220 -0.03216 -1.15305 D38 0.62506 -0.00035 0.00000 -0.05361 -0.05377 0.57130 D39 -3.06768 -0.00006 0.00000 0.00672 0.00691 -3.06077 D40 1.63425 0.00008 0.00000 -0.02416 -0.02415 1.61009 D41 -2.90298 -0.00022 0.00000 -0.04557 -0.04576 -2.94874 D42 -0.31253 0.00008 0.00000 0.01475 0.01491 -0.29762 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.071846 0.001800 NO RMS Displacement 0.015071 0.001200 NO Predicted change in Energy=-8.082125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.508524 1.725484 0.078285 2 6 0 -6.258065 2.886493 0.031283 3 6 0 -5.726477 4.073122 -0.445136 4 6 0 -4.226465 4.541720 1.009254 5 6 0 -4.325841 3.490113 1.904741 6 6 0 -4.000720 2.196517 1.540231 7 1 0 -5.923104 0.839246 0.521375 8 1 0 -7.114393 2.950719 0.679886 9 1 0 -4.978617 3.617928 2.750704 10 1 0 -3.218784 2.033207 0.822508 11 1 0 -4.158319 1.390558 2.232486 12 1 0 -4.760965 1.551435 -0.672769 13 1 0 -6.312426 4.972994 -0.423106 14 1 0 -4.990913 4.030351 -1.226818 15 1 0 -3.455856 4.509897 0.261552 16 1 0 -4.534185 5.528510 1.301051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382738 0.000000 3 C 2.415135 1.384792 0.000000 4 C 3.231341 2.797070 2.141231 0.000000 5 C 2.801535 2.758204 2.797070 1.384792 0.000000 6 C 2.152355 2.801535 3.231341 2.415135 1.382738 7 H 1.074069 2.131575 3.380941 4.101820 3.389992 8 H 2.107591 1.076154 2.109923 3.313592 3.093095 9 H 3.317224 3.093095 3.313592 2.109923 1.076154 10 H 2.427236 3.254438 3.472276 2.709785 2.125883 11 H 2.564335 3.389992 4.101820 3.380941 2.131575 12 H 1.073881 2.125883 2.709785 3.472276 3.254438 13 H 3.382894 2.136097 1.074054 2.566882 3.400636 14 H 2.698820 2.120591 1.074202 2.417829 3.246666 15 H 3.464100 3.246666 2.417829 1.074202 2.120591 16 H 4.111873 3.400636 2.566882 1.074054 2.136097 6 7 8 9 10 6 C 0.000000 7 H 2.564335 0.000000 8 H 3.317224 2.429529 0.000000 9 H 2.107591 3.685518 3.048769 0.000000 10 H 1.073881 2.971460 4.004739 3.053898 0.000000 11 H 1.074069 2.519190 3.685518 2.429529 1.812115 12 H 2.427236 1.812115 3.053898 4.004739 2.201428 13 H 4.111873 4.258109 2.439127 3.699774 4.445731 14 H 3.464100 3.756103 3.051277 3.998866 3.365823 15 H 2.698820 4.430407 3.998866 3.051277 2.550465 16 H 3.382894 4.952393 3.699774 2.439127 3.765160 11 12 13 14 15 11 H 0.000000 12 H 2.971460 0.000000 13 H 4.952393 3.765160 0.000000 14 H 4.430407 2.550465 1.811332 0.000000 15 H 3.756103 3.365823 2.973753 2.191258 0.000000 16 H 4.258109 4.445731 2.538397 2.973753 1.811332 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181588 1.207020 1.076177 2 6 0 -0.421016 -0.000071 1.379102 3 6 0 0.181588 -1.208109 1.070616 4 6 0 0.181588 -1.208109 -1.070616 5 6 0 -0.421016 -0.000071 -1.379102 6 6 0 0.181588 1.207020 -1.076177 7 1 0 -0.342051 2.126685 1.259595 8 1 0 -1.487318 0.000453 1.524385 9 1 0 -1.487318 0.000453 -1.524385 10 1 0 1.252647 1.280839 -1.100714 11 1 0 -0.342051 2.126685 -1.259595 12 1 0 1.252647 1.280839 1.100714 13 1 0 -0.329976 -2.131396 1.269198 14 1 0 1.253736 -1.269621 1.095629 15 1 0 1.253736 -1.269621 -1.095629 16 1 0 -0.329976 -2.131396 -1.269198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5163638 3.7709796 2.3865106 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7985926446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973973 0.000000 0.000000 -0.226663 Ang= -26.20 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602546816 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002475548 0.003266751 0.001730440 2 6 0.002395914 -0.001537154 -0.003085420 3 6 0.001153921 -0.001818148 0.003003484 4 6 -0.002279453 -0.002890722 -0.000325468 5 6 0.003451883 -0.001207273 -0.002061567 6 6 -0.002694212 0.003198441 0.001518426 7 1 -0.000400016 0.000122605 -0.001007907 8 1 -0.000635994 -0.000233243 -0.000841897 9 1 0.000860947 0.000234396 0.000609516 10 1 0.000478832 0.000389732 0.000493887 11 1 0.000914186 0.000533156 0.000266325 12 1 -0.000580652 0.000058753 -0.000533373 13 1 -0.000287996 -0.000639848 -0.000065587 14 1 -0.000929353 0.000230553 -0.000905943 15 1 0.000774262 0.000762757 0.000745859 16 1 0.000253278 -0.000470756 0.000459225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451883 RMS 0.001531523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004251696 RMS 0.000917922 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17631 0.00603 0.01423 0.01447 0.01763 Eigenvalues --- 0.02069 0.04121 0.04702 0.05299 0.06277 Eigenvalues --- 0.06421 0.06496 0.06611 0.06700 0.07030 Eigenvalues --- 0.07915 0.08034 0.08151 0.08261 0.08666 Eigenvalues --- 0.09495 0.09883 0.14895 0.14945 0.15015 Eigenvalues --- 0.15762 0.19172 0.26244 0.36039 0.36045 Eigenvalues --- 0.36045 0.36056 0.36059 0.36059 0.36092 Eigenvalues --- 0.36237 0.36367 0.37552 0.39314 0.39858 Eigenvalues --- 0.41547 0.475291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.67139 -0.47917 -0.18629 -0.18629 0.16768 R13 D20 D36 D35 D17 1 0.16768 0.13757 -0.13757 -0.10695 0.10695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06445 0.16768 -0.00175 -0.17631 2 R2 -0.58110 -0.47917 0.00000 0.00603 3 R3 0.00412 -0.00270 -0.00112 0.01423 4 R4 0.00332 -0.00068 0.00000 0.01447 5 R5 -0.06492 -0.18629 -0.00180 0.01763 6 R6 -0.00001 0.02227 0.00000 0.02069 7 R7 0.57697 0.67139 0.00000 0.04121 8 R8 -0.00422 -0.00528 -0.00026 0.04702 9 R9 -0.00342 -0.00316 0.00000 0.05299 10 R10 -0.06492 -0.18629 0.00000 0.06277 11 R11 -0.00342 -0.00316 0.00000 0.06421 12 R12 -0.00422 -0.00528 0.00009 0.06496 13 R13 0.06445 0.16768 0.00000 0.06611 14 R14 -0.00001 0.02227 0.00092 0.06700 15 R15 0.00332 -0.00068 -0.00134 0.07030 16 R16 0.00412 -0.00270 0.00000 0.07915 17 A1 0.10946 0.09795 0.00017 0.08034 18 A2 -0.04255 -0.04387 0.00079 0.08151 19 A3 -0.01855 -0.00903 0.00000 0.08261 20 A4 0.04544 -0.02351 0.00000 0.08666 21 A5 0.00710 0.03772 0.00056 0.09495 22 A6 -0.01675 -0.00006 0.00075 0.09883 23 A7 -0.00038 -0.04016 0.00179 0.14895 24 A8 -0.01020 0.02344 0.00000 0.14945 25 A9 0.01003 0.02516 0.00202 0.15015 26 A10 -0.10638 -0.09695 0.00000 0.15762 27 A11 0.04458 0.04062 0.00000 0.19172 28 A12 0.01942 0.02575 0.00092 0.26244 29 A13 -0.04558 -0.02199 -0.00001 0.36039 30 A14 -0.01108 -0.04662 0.00000 0.36045 31 A15 0.01768 0.01568 0.00000 0.36045 32 A16 -0.10638 -0.09695 0.00001 0.36056 33 A17 -0.01108 -0.04662 0.00000 0.36059 34 A18 -0.04558 -0.02199 0.00000 0.36059 35 A19 0.01942 0.02575 -0.00053 0.36092 36 A20 0.04458 0.04062 -0.00023 0.36237 37 A21 0.01768 0.01568 0.00000 0.36367 38 A22 -0.00038 -0.04016 -0.00027 0.37552 39 A23 0.01003 0.02516 0.00000 0.39314 40 A24 -0.01020 0.02344 0.00038 0.39858 41 A25 0.10946 0.09795 0.00000 0.41547 42 A26 0.00710 0.03772 -0.00732 0.47529 43 A27 0.04544 -0.02351 0.000001000.00000 44 A28 -0.01855 -0.00903 0.000001000.00000 45 A29 -0.04255 -0.04387 0.000001000.00000 46 A30 -0.01675 -0.00006 0.000001000.00000 47 D1 0.05223 0.06962 0.000001000.00000 48 D2 0.05179 0.03864 0.000001000.00000 49 D3 0.16475 0.08861 0.000001000.00000 50 D4 0.16430 0.05764 0.000001000.00000 51 D5 -0.01639 -0.03147 0.000001000.00000 52 D6 -0.01683 -0.06245 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00007 -0.01651 0.000001000.00000 55 D9 0.01064 -0.02156 0.000001000.00000 56 D10 -0.01064 0.02156 0.000001000.00000 57 D11 -0.01071 0.00505 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00007 0.01651 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01071 -0.00505 0.000001000.00000 62 D16 0.05820 0.03000 0.000001000.00000 63 D17 0.16934 0.10695 0.000001000.00000 64 D18 -0.01125 -0.07394 0.000001000.00000 65 D19 0.05447 0.06062 0.000001000.00000 66 D20 0.16560 0.13757 0.000001000.00000 67 D21 -0.01499 -0.04332 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00031 -0.00146 0.000001000.00000 70 D24 0.01067 0.00178 0.000001000.00000 71 D25 -0.01067 -0.00178 0.000001000.00000 72 D26 -0.01036 -0.00324 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00031 0.00146 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01036 0.00324 0.000001000.00000 77 D31 -0.05820 -0.03000 0.000001000.00000 78 D32 -0.05447 -0.06062 0.000001000.00000 79 D33 0.01125 0.07394 0.000001000.00000 80 D34 0.01499 0.04332 0.000001000.00000 81 D35 -0.16934 -0.10695 0.000001000.00000 82 D36 -0.16560 -0.13757 0.000001000.00000 83 D37 -0.05223 -0.06962 0.000001000.00000 84 D38 0.01639 0.03147 0.000001000.00000 85 D39 -0.16475 -0.08861 0.000001000.00000 86 D40 -0.05179 -0.03864 0.000001000.00000 87 D41 0.01683 0.06245 0.000001000.00000 88 D42 -0.16430 -0.05764 0.000001000.00000 RFO step: Lambda0=1.741010581D-05 Lambda=-4.86565262D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01265743 RMS(Int)= 0.00015163 Iteration 2 RMS(Cart)= 0.00016862 RMS(Int)= 0.00007207 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007207 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00425 0.00000 -0.00326 -0.00326 2.60973 R2 4.06736 0.00233 0.00000 -0.02592 -0.02592 4.04144 R3 2.02970 -0.00036 0.00000 -0.00021 -0.00021 2.02949 R4 2.02934 -0.00004 0.00000 0.00073 0.00073 2.03007 R5 2.61688 -0.00259 0.00000 -0.00614 -0.00614 2.61074 R6 2.03364 -0.00002 0.00000 0.00073 0.00073 2.03436 R7 4.04634 0.00018 0.00000 -0.01110 -0.01110 4.03524 R8 2.02967 -0.00038 0.00000 -0.00030 -0.00030 2.02936 R9 2.02995 0.00001 0.00000 0.00039 0.00039 2.03034 R10 2.61688 -0.00259 0.00000 -0.00614 -0.00614 2.61074 R11 2.02995 0.00001 0.00000 0.00039 0.00039 2.03034 R12 2.02967 -0.00038 0.00000 -0.00030 -0.00030 2.02936 R13 2.61300 -0.00425 0.00000 -0.00326 -0.00326 2.60973 R14 2.03364 -0.00002 0.00000 0.00073 0.00073 2.03436 R15 2.02934 -0.00004 0.00000 0.00073 0.00073 2.03007 R16 2.02970 -0.00036 0.00000 -0.00021 -0.00021 2.02949 A1 1.79166 0.00034 0.00000 0.01214 0.01207 1.80374 A2 2.09162 -0.00020 0.00000 -0.00512 -0.00538 2.08624 A3 2.08250 -0.00038 0.00000 -0.00602 -0.00619 2.07631 A4 1.74241 0.00095 0.00000 0.01513 0.01518 1.75759 A5 1.59365 -0.00016 0.00000 0.00715 0.00721 1.60086 A6 2.00809 0.00004 0.00000 -0.00528 -0.00550 2.00259 A7 2.12128 -0.00017 0.00000 0.00000 -0.00004 2.12124 A8 2.04988 -0.00001 0.00000 0.00017 0.00018 2.05006 A9 2.05068 0.00009 0.00000 0.00057 0.00059 2.05126 A10 1.79545 0.00062 0.00000 0.00948 0.00942 1.80487 A11 2.09608 -0.00063 0.00000 -0.00806 -0.00814 2.08793 A12 2.07042 0.00012 0.00000 0.00244 0.00237 2.07279 A13 1.75676 0.00051 0.00000 0.00907 0.00915 1.76591 A14 1.59408 0.00003 0.00000 0.00220 0.00219 1.59628 A15 2.00628 -0.00004 0.00000 -0.00458 -0.00464 2.00164 A16 1.79545 0.00062 0.00000 0.00948 0.00942 1.80487 A17 1.59408 0.00003 0.00000 0.00220 0.00219 1.59628 A18 1.75676 0.00051 0.00000 0.00907 0.00915 1.76591 A19 2.07042 0.00012 0.00000 0.00244 0.00237 2.07279 A20 2.09608 -0.00063 0.00000 -0.00806 -0.00814 2.08793 A21 2.00628 -0.00004 0.00000 -0.00458 -0.00464 2.00164 A22 2.12128 -0.00017 0.00000 0.00000 -0.00004 2.12124 A23 2.05068 0.00009 0.00000 0.00057 0.00059 2.05126 A24 2.04988 -0.00001 0.00000 0.00017 0.00018 2.05006 A25 1.79166 0.00034 0.00000 0.01214 0.01207 1.80374 A26 1.59365 -0.00016 0.00000 0.00715 0.00721 1.60086 A27 1.74241 0.00095 0.00000 0.01513 0.01518 1.75759 A28 2.08250 -0.00038 0.00000 -0.00602 -0.00619 2.07631 A29 2.09162 -0.00020 0.00000 -0.00512 -0.00538 2.08624 A30 2.00809 0.00004 0.00000 -0.00528 -0.00550 2.00259 D1 1.15305 -0.00097 0.00000 -0.02152 -0.02154 1.13151 D2 -1.61009 -0.00070 0.00000 -0.02384 -0.02384 -1.63393 D3 3.06077 0.00035 0.00000 0.00323 0.00314 3.06391 D4 0.29762 0.00062 0.00000 0.00092 0.00084 0.29847 D5 -0.57130 -0.00086 0.00000 -0.03545 -0.03538 -0.60668 D6 2.94874 -0.00060 0.00000 -0.03776 -0.03768 2.91106 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10263 0.00038 0.00000 0.00236 0.00239 -2.10024 D9 2.16097 0.00028 0.00000 0.00464 0.00471 2.16568 D10 -2.16097 -0.00028 0.00000 -0.00464 -0.00471 -2.16568 D11 2.01958 0.00011 0.00000 -0.00229 -0.00232 2.01727 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10263 -0.00038 0.00000 -0.00236 -0.00239 2.10024 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01958 -0.00011 0.00000 0.00229 0.00232 -2.01727 D16 -1.15499 0.00082 0.00000 0.02290 0.02290 -1.13209 D17 -3.08512 0.00005 0.00000 0.00864 0.00871 -3.07642 D18 0.56833 0.00126 0.00000 0.03184 0.03184 0.60017 D19 1.60799 0.00054 0.00000 0.02513 0.02512 1.63311 D20 -0.32214 -0.00023 0.00000 0.01088 0.01092 -0.31122 D21 -2.95187 0.00098 0.00000 0.03407 0.03405 -2.91782 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09082 0.00023 0.00000 0.00463 0.00462 2.09543 D24 -2.17292 0.00025 0.00000 0.00148 0.00145 -2.17148 D25 2.17292 -0.00025 0.00000 -0.00148 -0.00145 2.17148 D26 -2.01945 -0.00002 0.00000 0.00315 0.00317 -2.01628 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09082 -0.00023 0.00000 -0.00463 -0.00462 -2.09543 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01945 0.00002 0.00000 -0.00315 -0.00317 2.01628 D31 1.15499 -0.00082 0.00000 -0.02290 -0.02290 1.13209 D32 -1.60799 -0.00054 0.00000 -0.02513 -0.02512 -1.63311 D33 -0.56833 -0.00126 0.00000 -0.03184 -0.03184 -0.60017 D34 2.95187 -0.00098 0.00000 -0.03407 -0.03405 2.91782 D35 3.08512 -0.00005 0.00000 -0.00864 -0.00871 3.07642 D36 0.32214 0.00023 0.00000 -0.01088 -0.01092 0.31122 D37 -1.15305 0.00097 0.00000 0.02152 0.02154 -1.13151 D38 0.57130 0.00086 0.00000 0.03545 0.03538 0.60668 D39 -3.06077 -0.00035 0.00000 -0.00323 -0.00314 -3.06391 D40 1.61009 0.00070 0.00000 0.02384 0.02384 1.63393 D41 -2.94874 0.00060 0.00000 0.03776 0.03768 -2.91106 D42 -0.29762 -0.00062 0.00000 -0.00092 -0.00084 -0.29847 Item Value Threshold Converged? Maximum Force 0.004252 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.062512 0.001800 NO RMS Displacement 0.012658 0.001200 NO Predicted change in Energy=-2.389027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.506225 1.728570 0.085017 2 6 0 -6.259778 2.884076 0.020567 3 6 0 -5.724720 4.070877 -0.441899 4 6 0 -4.228825 4.538190 1.008500 5 6 0 -4.314933 3.491638 1.906261 6 6 0 -4.008030 2.196601 1.537645 7 1 0 -5.932249 0.842113 0.516392 8 1 0 -7.133092 2.942812 0.647309 9 1 0 -4.945537 3.626196 2.768332 10 1 0 -3.220362 2.031028 0.826156 11 1 0 -4.154625 1.397437 2.239951 12 1 0 -4.763797 1.548864 -0.670338 13 1 0 -6.319734 4.964653 -0.422714 14 1 0 -4.991931 4.036426 -1.226878 15 1 0 -3.457681 4.515720 0.260710 16 1 0 -4.532137 5.523092 1.310516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381010 0.000000 3 C 2.410764 1.381542 0.000000 4 C 3.221573 2.799442 2.135355 0.000000 5 C 2.800806 2.776220 2.799442 1.381542 0.000000 6 C 2.138638 2.800806 3.221573 2.410764 1.381010 7 H 1.073959 2.126671 3.374360 4.099366 3.401092 8 H 2.106479 1.076538 2.107704 3.333235 3.134994 9 H 3.333997 3.134994 3.333235 2.107704 1.076538 10 H 2.421970 3.258023 3.469980 2.708525 2.120872 11 H 2.565193 3.401092 4.099366 3.374360 2.126671 12 H 1.074269 2.120872 2.708525 3.469980 3.258023 13 H 3.375177 2.128120 1.073893 2.569464 3.407803 14 H 2.704027 2.119307 1.074410 2.414748 3.251411 15 H 3.463467 3.251411 2.414748 1.074410 2.119307 16 H 4.104765 3.407803 2.569464 1.073893 2.128120 6 7 8 9 10 6 C 0.000000 7 H 2.565193 0.000000 8 H 3.333997 2.423241 0.000000 9 H 2.106479 3.714290 3.122682 0.000000 10 H 1.074269 2.977215 4.021541 3.048416 0.000000 11 H 1.073959 2.537516 3.714290 2.423241 1.809173 12 H 2.421970 1.809173 3.048416 4.021541 2.203218 13 H 4.104765 4.245868 2.427826 3.723259 4.446565 14 H 3.463467 3.758566 3.048465 4.016484 3.372688 15 H 2.704027 4.436693 4.016484 3.048465 2.559247 16 H 3.375177 4.950001 3.723259 2.427826 3.761632 11 12 13 14 15 11 H 0.000000 12 H 2.977215 0.000000 13 H 4.950001 3.761632 0.000000 14 H 4.436693 2.559247 1.808687 0.000000 15 H 3.758566 3.372688 2.976568 2.190105 0.000000 16 H 4.245868 4.446565 2.551753 2.976568 1.808687 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178987 1.205169 1.069319 2 6 0 -0.415005 -0.000125 1.388110 3 6 0 0.178987 -1.205594 1.067677 4 6 0 0.178987 -1.205594 -1.067677 5 6 0 -0.415005 -0.000125 -1.388110 6 6 0 0.178987 1.205169 -1.069319 7 1 0 -0.343554 2.121992 1.268758 8 1 0 -1.477514 0.000524 1.561341 9 1 0 -1.477514 0.000524 -1.561341 10 1 0 1.250022 1.281943 -1.101609 11 1 0 -0.343554 2.121992 -1.268758 12 1 0 1.250022 1.281943 1.101609 13 1 0 -0.337418 -2.123866 1.275877 14 1 0 1.250652 -1.277295 1.095053 15 1 0 1.250652 -1.277295 -1.095053 16 1 0 -0.337418 -2.123866 -1.275877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388037 3.7663203 2.3854510 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9605419931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000294 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786643 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663439 -0.000465099 0.000315526 2 6 0.000155674 -0.000271828 -0.000178778 3 6 -0.000019428 0.000402996 -0.000177582 4 6 0.000045071 0.000423145 -0.000115045 5 6 0.000256362 -0.000240374 -0.000081153 6 6 -0.000169935 -0.000310930 0.000794022 7 1 -0.000023119 -0.000190761 -0.000375131 8 1 0.000099910 0.000076232 -0.000147918 9 1 0.000119240 0.000082271 -0.000129176 10 1 -0.000255898 0.000022216 -0.000241181 11 1 0.000415058 -0.000053876 0.000049720 12 1 0.000217975 0.000170252 0.000218280 13 1 0.000058517 0.000111661 0.000066564 14 1 -0.000161997 0.000061610 -0.000046653 15 1 0.000022511 0.000119250 0.000132243 16 1 -0.000096501 0.000063234 -0.000083739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794022 RMS 0.000247692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509604 RMS 0.000175383 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17196 0.00600 0.01425 0.01539 0.01691 Eigenvalues --- 0.02065 0.04147 0.04684 0.05328 0.06281 Eigenvalues --- 0.06468 0.06519 0.06651 0.06719 0.07188 Eigenvalues --- 0.07883 0.08031 0.08279 0.08353 0.08688 Eigenvalues --- 0.09586 0.09932 0.14558 0.14956 0.14958 Eigenvalues --- 0.15917 0.19250 0.25946 0.36041 0.36045 Eigenvalues --- 0.36045 0.36057 0.36059 0.36059 0.36091 Eigenvalues --- 0.36249 0.36367 0.37491 0.39335 0.39870 Eigenvalues --- 0.41568 0.481141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.65612 -0.49712 -0.18175 -0.18175 0.17098 R13 D20 D36 D35 D17 1 0.17098 0.13683 -0.13683 -0.11179 0.11179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.17098 -0.00037 -0.17196 2 R2 -0.58024 -0.49712 0.00000 0.00600 3 R3 0.00415 -0.00244 0.00000 0.01425 4 R4 0.00336 -0.00075 -0.00020 0.01539 5 R5 -0.06469 -0.18175 -0.00007 0.01691 6 R6 0.00000 0.02213 0.00000 0.02065 7 R7 0.57856 0.65612 0.00000 0.04147 8 R8 -0.00419 -0.00495 0.00006 0.04684 9 R9 -0.00339 -0.00417 0.00000 0.05328 10 R10 -0.06469 -0.18175 0.00000 0.06281 11 R11 -0.00339 -0.00417 0.00000 0.06468 12 R12 -0.00419 -0.00495 0.00013 0.06519 13 R13 0.06449 0.17098 0.00000 0.06651 14 R14 0.00000 0.02213 0.00008 0.06719 15 R15 0.00336 -0.00075 -0.00010 0.07188 16 R16 0.00415 -0.00244 0.00000 0.07883 17 A1 0.10884 0.09736 0.00014 0.08031 18 A2 -0.04544 -0.04116 0.00000 0.08279 19 A3 -0.02067 -0.01499 -0.00038 0.08353 20 A4 0.04619 -0.01781 0.00000 0.08688 21 A5 0.00820 0.03777 0.00002 0.09586 22 A6 -0.01836 -0.00373 0.00005 0.09932 23 A7 -0.00017 -0.04237 0.00063 0.14558 24 A8 -0.00994 0.02459 0.00010 0.14956 25 A9 0.00989 0.02421 0.00000 0.14958 26 A10 -0.10755 -0.09756 0.00000 0.15917 27 A11 0.04631 0.04405 0.00000 0.19250 28 A12 0.02062 0.02590 0.00103 0.25946 29 A13 -0.04612 -0.03079 -0.00003 0.36041 30 A14 -0.00974 -0.03728 0.00000 0.36045 31 A15 0.01854 0.01589 0.00000 0.36045 32 A16 -0.10755 -0.09756 -0.00006 0.36057 33 A17 -0.00974 -0.03728 0.00000 0.36059 34 A18 -0.04612 -0.03079 0.00000 0.36059 35 A19 0.02062 0.02590 0.00004 0.36091 36 A20 0.04631 0.04405 -0.00006 0.36249 37 A21 0.01854 0.01589 0.00000 0.36367 38 A22 -0.00017 -0.04237 -0.00051 0.37491 39 A23 0.00989 0.02421 0.00000 0.39335 40 A24 -0.00994 0.02459 0.00020 0.39870 41 A25 0.10884 0.09736 0.00000 0.41568 42 A26 0.00820 0.03777 0.00073 0.48114 43 A27 0.04619 -0.01781 0.000001000.00000 44 A28 -0.02067 -0.01499 0.000001000.00000 45 A29 -0.04544 -0.04116 0.000001000.00000 46 A30 -0.01836 -0.00373 0.000001000.00000 47 D1 0.05355 0.07289 0.000001000.00000 48 D2 0.05216 0.04794 0.000001000.00000 49 D3 0.16529 0.09925 0.000001000.00000 50 D4 0.16391 0.07429 0.000001000.00000 51 D5 -0.01476 -0.02563 0.000001000.00000 52 D6 -0.01615 -0.05058 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00025 -0.01233 0.000001000.00000 55 D9 0.01152 -0.01476 0.000001000.00000 56 D10 -0.01152 0.01476 0.000001000.00000 57 D11 -0.01127 0.00243 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00025 0.01233 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 -0.00243 0.000001000.00000 62 D16 0.05606 0.02581 0.000001000.00000 63 D17 0.16710 0.11179 0.000001000.00000 64 D18 -0.01267 -0.06794 0.000001000.00000 65 D19 0.05338 0.05085 0.000001000.00000 66 D20 0.16441 0.13683 0.000001000.00000 67 D21 -0.01536 -0.04291 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00064 -0.00018 0.000001000.00000 70 D24 0.01177 0.00374 0.000001000.00000 71 D25 -0.01177 -0.00374 0.000001000.00000 72 D26 -0.01113 -0.00392 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00064 0.00018 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01113 0.00392 0.000001000.00000 77 D31 -0.05606 -0.02581 0.000001000.00000 78 D32 -0.05338 -0.05085 0.000001000.00000 79 D33 0.01267 0.06794 0.000001000.00000 80 D34 0.01536 0.04291 0.000001000.00000 81 D35 -0.16710 -0.11179 0.000001000.00000 82 D36 -0.16441 -0.13683 0.000001000.00000 83 D37 -0.05355 -0.07289 0.000001000.00000 84 D38 0.01476 0.02563 0.000001000.00000 85 D39 -0.16529 -0.09925 0.000001000.00000 86 D40 -0.05216 -0.04794 0.000001000.00000 87 D41 0.01615 0.05058 0.000001000.00000 88 D42 -0.16391 -0.07429 0.000001000.00000 RFO step: Lambda0=7.920528189D-07 Lambda=-1.43941166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226966 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 2.60D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 0.00026 0.00000 0.00155 0.00155 2.61128 R2 4.04144 0.00044 0.00000 -0.00203 -0.00203 4.03941 R3 2.02949 0.00002 0.00000 0.00010 0.00010 2.02959 R4 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R5 2.61074 0.00051 0.00000 0.00094 0.00094 2.61168 R6 2.03436 -0.00016 0.00000 -0.00008 -0.00008 2.03428 R7 4.03524 0.00004 0.00000 -0.00017 -0.00017 4.03506 R8 2.02936 0.00006 0.00000 0.00023 0.00023 2.02959 R9 2.03034 -0.00008 0.00000 -0.00013 -0.00013 2.03021 R10 2.61074 0.00051 0.00000 0.00094 0.00094 2.61168 R11 2.03034 -0.00008 0.00000 -0.00013 -0.00013 2.03021 R12 2.02936 0.00006 0.00000 0.00023 0.00023 2.02959 R13 2.60973 0.00026 0.00000 0.00155 0.00155 2.61128 R14 2.03436 -0.00016 0.00000 -0.00008 -0.00008 2.03428 R15 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R16 2.02949 0.00002 0.00000 0.00010 0.00010 2.02959 A1 1.80374 -0.00007 0.00000 0.00122 0.00122 1.80495 A2 2.08624 0.00010 0.00000 0.00052 0.00051 2.08675 A3 2.07631 -0.00004 0.00000 -0.00060 -0.00060 2.07570 A4 1.75759 0.00029 0.00000 0.00250 0.00250 1.76009 A5 1.60086 -0.00027 0.00000 -0.00206 -0.00206 1.59880 A6 2.00259 -0.00004 0.00000 -0.00089 -0.00088 2.00171 A7 2.12124 0.00047 0.00000 0.00118 0.00118 2.12242 A8 2.05006 -0.00019 0.00000 -0.00004 -0.00004 2.05003 A9 2.05126 -0.00026 0.00000 -0.00068 -0.00068 2.05058 A10 1.80487 -0.00001 0.00000 0.00091 0.00091 1.80577 A11 2.08793 0.00004 0.00000 0.00003 0.00003 2.08797 A12 2.07279 0.00001 0.00000 0.00067 0.00067 2.07345 A13 1.76591 0.00002 0.00000 -0.00031 -0.00031 1.76560 A14 1.59628 -0.00002 0.00000 -0.00102 -0.00102 1.59526 A15 2.00164 -0.00004 0.00000 -0.00054 -0.00054 2.00111 A16 1.80487 -0.00001 0.00000 0.00091 0.00091 1.80577 A17 1.59628 -0.00002 0.00000 -0.00102 -0.00102 1.59526 A18 1.76591 0.00002 0.00000 -0.00031 -0.00031 1.76560 A19 2.07279 0.00001 0.00000 0.00067 0.00067 2.07345 A20 2.08793 0.00004 0.00000 0.00003 0.00003 2.08797 A21 2.00164 -0.00004 0.00000 -0.00054 -0.00054 2.00111 A22 2.12124 0.00047 0.00000 0.00118 0.00118 2.12242 A23 2.05126 -0.00026 0.00000 -0.00068 -0.00068 2.05058 A24 2.05006 -0.00019 0.00000 -0.00004 -0.00004 2.05003 A25 1.80374 -0.00007 0.00000 0.00122 0.00122 1.80495 A26 1.60086 -0.00027 0.00000 -0.00206 -0.00206 1.59880 A27 1.75759 0.00029 0.00000 0.00250 0.00250 1.76009 A28 2.07631 -0.00004 0.00000 -0.00060 -0.00060 2.07570 A29 2.08624 0.00010 0.00000 0.00052 0.00051 2.08675 A30 2.00259 -0.00004 0.00000 -0.00089 -0.00088 2.00171 D1 1.13151 -0.00019 0.00000 -0.00279 -0.00279 1.12872 D2 -1.63393 -0.00016 0.00000 -0.00400 -0.00400 -1.63793 D3 3.06391 0.00017 0.00000 0.00141 0.00141 3.06531 D4 0.29847 0.00019 0.00000 0.00019 0.00019 0.29866 D5 -0.60668 0.00019 0.00000 -0.00087 -0.00087 -0.60755 D6 2.91106 0.00021 0.00000 -0.00208 -0.00208 2.90898 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10024 0.00013 0.00000 0.00102 0.00102 -2.09922 D9 2.16568 0.00020 0.00000 0.00208 0.00208 2.16776 D10 -2.16568 -0.00020 0.00000 -0.00208 -0.00208 -2.16776 D11 2.01727 -0.00007 0.00000 -0.00106 -0.00106 2.01621 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10024 -0.00013 0.00000 -0.00102 -0.00102 2.09922 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01727 0.00007 0.00000 0.00106 0.00106 -2.01621 D16 -1.13209 0.00016 0.00000 0.00295 0.00295 -1.12914 D17 -3.07642 0.00013 0.00000 0.00268 0.00268 -3.07374 D18 0.60017 0.00013 0.00000 0.00250 0.00250 0.60266 D19 1.63311 0.00015 0.00000 0.00429 0.00429 1.63740 D20 -0.31122 0.00012 0.00000 0.00402 0.00402 -0.30720 D21 -2.91782 0.00012 0.00000 0.00384 0.00384 -2.91398 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09543 0.00000 0.00000 0.00055 0.00055 2.09598 D24 -2.17148 -0.00004 0.00000 -0.00027 -0.00027 -2.17175 D25 2.17148 0.00004 0.00000 0.00027 0.00027 2.17175 D26 -2.01628 0.00005 0.00000 0.00082 0.00082 -2.01545 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09543 0.00000 0.00000 -0.00055 -0.00055 -2.09598 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01628 -0.00005 0.00000 -0.00082 -0.00082 2.01545 D31 1.13209 -0.00016 0.00000 -0.00295 -0.00295 1.12914 D32 -1.63311 -0.00015 0.00000 -0.00429 -0.00429 -1.63740 D33 -0.60017 -0.00013 0.00000 -0.00250 -0.00250 -0.60266 D34 2.91782 -0.00012 0.00000 -0.00384 -0.00384 2.91398 D35 3.07642 -0.00013 0.00000 -0.00268 -0.00268 3.07374 D36 0.31122 -0.00012 0.00000 -0.00402 -0.00402 0.30720 D37 -1.13151 0.00019 0.00000 0.00279 0.00279 -1.12872 D38 0.60668 -0.00019 0.00000 0.00087 0.00087 0.60755 D39 -3.06391 -0.00017 0.00000 -0.00141 -0.00141 -3.06531 D40 1.63393 0.00016 0.00000 0.00400 0.00400 1.63793 D41 -2.91106 -0.00021 0.00000 0.00208 0.00208 -2.90898 D42 -0.29847 -0.00019 0.00000 -0.00019 -0.00019 -0.29866 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.009553 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-6.803698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.506263 1.727548 0.086175 2 6 0 -6.260063 2.883722 0.019079 3 6 0 -5.724822 4.071577 -0.441952 4 6 0 -4.228991 4.538869 1.008385 5 6 0 -4.313415 3.491848 1.906523 6 6 0 -4.008820 2.195344 1.538076 7 1 0 -5.933612 0.840520 0.515197 8 1 0 -7.135899 2.942106 0.642254 9 1 0 -4.940562 3.627922 2.770823 10 1 0 -3.222601 2.028783 0.825146 11 1 0 -4.153025 1.396769 2.241629 12 1 0 -4.762189 1.547822 -0.667617 13 1 0 -6.320068 4.965329 -0.422077 14 1 0 -4.991508 4.038862 -1.226417 15 1 0 -3.458859 4.517656 0.259619 16 1 0 -4.532956 5.523616 1.310682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381830 0.000000 3 C 2.412708 1.382039 0.000000 4 C 3.222642 2.800623 2.135263 0.000000 5 C 2.801661 2.778794 2.800623 1.382039 0.000000 6 C 2.137565 2.801661 3.222642 2.412708 1.381830 7 H 1.074013 2.127763 3.376308 4.102042 3.404462 8 H 2.107152 1.076497 2.107687 3.336737 3.141180 9 H 3.337480 3.141180 3.336737 2.107687 1.076497 10 H 2.419077 3.256813 3.469820 2.710522 2.121275 11 H 2.566447 3.404462 4.102042 3.376308 2.127763 12 H 1.074314 2.121275 2.710522 3.469820 3.256813 13 H 3.376955 2.128687 1.074014 2.569181 3.408838 14 H 2.707405 2.120104 1.074339 2.413665 3.251822 15 H 3.465062 3.251822 2.413665 1.074339 2.120104 16 H 4.105713 3.408838 2.569181 1.074014 2.128687 6 7 8 9 10 6 C 0.000000 7 H 2.566447 0.000000 8 H 3.337480 2.424521 0.000000 9 H 2.107152 3.720699 3.133792 0.000000 10 H 1.074314 2.976175 4.022624 3.048654 0.000000 11 H 1.074013 2.541745 3.720699 2.424521 1.808745 12 H 2.419077 1.808745 3.048654 4.022624 2.197725 13 H 4.105713 4.247573 2.427305 3.726433 4.446702 14 H 3.465062 3.761671 3.048478 4.018631 3.373182 15 H 2.707405 4.439713 4.018631 3.048478 2.563226 16 H 3.376955 4.952375 3.726433 2.427305 3.763859 11 12 13 14 15 11 H 0.000000 12 H 2.976175 0.000000 13 H 4.952375 3.763859 0.000000 14 H 4.439713 2.563226 1.808418 0.000000 15 H 3.761671 3.373182 2.975170 2.187820 0.000000 16 H 4.247573 4.446702 2.551060 2.975170 1.808418 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178558 1.206249 1.068783 2 6 0 -0.414139 -0.000138 1.389397 3 6 0 0.178558 -1.206459 1.067632 4 6 0 0.178558 -1.206459 -1.067632 5 6 0 -0.414139 -0.000138 -1.389397 6 6 0 0.178558 1.206249 -1.068783 7 1 0 -0.342973 2.123129 1.270873 8 1 0 -1.475901 0.000125 1.566896 9 1 0 -1.475901 0.000125 -1.566896 10 1 0 1.249687 1.283247 -1.098863 11 1 0 -0.342973 2.123129 -1.270873 12 1 0 1.249687 1.283247 1.098863 13 1 0 -0.338737 -2.124440 1.275530 14 1 0 1.250057 -1.279974 1.093910 15 1 0 1.250057 -1.279974 -1.093910 16 1 0 -0.338737 -2.124440 -1.275530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343316 3.7650602 2.3828586 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8831658123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794677 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655053 0.000134306 0.000102737 2 6 0.000417242 -0.000212974 -0.000222839 3 6 -0.000195539 -0.000140423 -0.000075607 4 6 0.000111391 -0.000044539 0.000221988 5 6 0.000285084 -0.000254260 -0.000350977 6 6 -0.000151066 0.000291750 0.000591396 7 1 -0.000062524 -0.000071275 -0.000276604 8 1 0.000151455 0.000056487 -0.000006677 9 1 -0.000008164 0.000006622 -0.000161442 10 1 -0.000203645 0.000074766 -0.000149505 11 1 0.000283929 0.000036955 0.000059312 12 1 0.000115586 0.000174492 0.000160017 13 1 0.000021555 -0.000024010 0.000048905 14 1 -0.000117368 -0.000018020 -0.000044705 15 1 0.000045898 0.000032983 0.000113596 16 1 -0.000038780 -0.000042858 -0.000009595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655053 RMS 0.000203212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453448 RMS 0.000115794 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16833 0.00600 0.01341 0.01423 0.01891 Eigenvalues --- 0.02064 0.04142 0.05005 0.05320 0.06284 Eigenvalues --- 0.06400 0.06466 0.06654 0.06837 0.07182 Eigenvalues --- 0.07849 0.07879 0.08183 0.08286 0.08697 Eigenvalues --- 0.09589 0.09898 0.13322 0.14967 0.14968 Eigenvalues --- 0.15933 0.19265 0.24792 0.36042 0.36045 Eigenvalues --- 0.36045 0.36056 0.36059 0.36059 0.36097 Eigenvalues --- 0.36256 0.36367 0.37242 0.39338 0.39856 Eigenvalues --- 0.41576 0.491941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.65959 -0.49477 -0.18350 -0.18350 0.16706 R13 D20 D36 D35 D17 1 0.16706 0.12422 -0.12422 -0.10543 0.10543 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.16706 -0.00017 -0.16833 2 R2 -0.58008 -0.49477 0.00000 0.00600 3 R3 0.00416 -0.00270 0.00020 0.01341 4 R4 0.00336 -0.00145 0.00000 0.01423 5 R5 -0.06463 -0.18350 -0.00012 0.01891 6 R6 0.00000 0.02142 0.00000 0.02064 7 R7 0.57894 0.65959 0.00000 0.04142 8 R8 -0.00418 -0.00550 0.00012 0.05005 9 R9 -0.00339 -0.00470 0.00000 0.05320 10 R10 -0.06463 -0.18350 0.00000 0.06284 11 R11 -0.00339 -0.00470 0.00011 0.06400 12 R12 -0.00418 -0.00550 0.00000 0.06466 13 R13 0.06450 0.16706 0.00000 0.06654 14 R14 0.00000 0.02142 0.00012 0.06837 15 R15 0.00336 -0.00145 -0.00001 0.07182 16 R16 0.00416 -0.00270 0.00014 0.07849 17 A1 0.10860 0.09313 0.00000 0.07879 18 A2 -0.04577 -0.04143 -0.00007 0.08183 19 A3 -0.02065 -0.01505 0.00000 0.08286 20 A4 0.04623 -0.02211 0.00000 0.08697 21 A5 0.00838 0.04427 -0.00002 0.09589 22 A6 -0.01840 -0.00229 0.00008 0.09898 23 A7 -0.00011 -0.04331 0.00044 0.13322 24 A8 -0.00989 0.02343 0.00000 0.14967 25 A9 0.00986 0.02429 0.00001 0.14968 26 A10 -0.10773 -0.10203 0.00000 0.15933 27 A11 0.04634 0.04540 0.00000 0.19265 28 A12 0.02057 0.02283 0.00052 0.24792 29 A13 -0.04617 -0.03161 0.00000 0.36042 30 A14 -0.00941 -0.03035 0.00000 0.36045 31 A15 0.01849 0.01690 0.00000 0.36045 32 A16 -0.10773 -0.10203 -0.00001 0.36056 33 A17 -0.00941 -0.03035 0.00000 0.36059 34 A18 -0.04617 -0.03161 0.00000 0.36059 35 A19 0.02057 0.02283 -0.00003 0.36097 36 A20 0.04634 0.04540 -0.00010 0.36256 37 A21 0.01849 0.01690 0.00000 0.36367 38 A22 -0.00011 -0.04331 -0.00031 0.37242 39 A23 0.00986 0.02429 0.00000 0.39338 40 A24 -0.00989 0.02343 0.00011 0.39856 41 A25 0.10860 0.09313 0.00000 0.41576 42 A26 0.00838 0.04427 -0.00066 0.49194 43 A27 0.04623 -0.02211 0.000001000.00000 44 A28 -0.02065 -0.01505 0.000001000.00000 45 A29 -0.04577 -0.04143 0.000001000.00000 46 A30 -0.01840 -0.00229 0.000001000.00000 47 D1 0.05379 0.08265 0.000001000.00000 48 D2 0.05220 0.06368 0.000001000.00000 49 D3 0.16551 0.10066 0.000001000.00000 50 D4 0.16393 0.08169 0.000001000.00000 51 D5 -0.01447 -0.02091 0.000001000.00000 52 D6 -0.01605 -0.03988 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00042 -0.01325 0.000001000.00000 55 D9 0.01174 -0.01819 0.000001000.00000 56 D10 -0.01174 0.01819 0.000001000.00000 57 D11 -0.01131 0.00494 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00042 0.01325 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01131 -0.00494 0.000001000.00000 62 D16 0.05549 0.01590 0.000001000.00000 63 D17 0.16674 0.10543 0.000001000.00000 64 D18 -0.01306 -0.07338 0.000001000.00000 65 D19 0.05304 0.03470 0.000001000.00000 66 D20 0.16428 0.12422 0.000001000.00000 67 D21 -0.01552 -0.05458 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00070 -0.00208 0.000001000.00000 70 D24 0.01191 0.00445 0.000001000.00000 71 D25 -0.01191 -0.00445 0.000001000.00000 72 D26 -0.01122 -0.00653 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00070 0.00208 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01122 0.00653 0.000001000.00000 77 D31 -0.05549 -0.01590 0.000001000.00000 78 D32 -0.05304 -0.03470 0.000001000.00000 79 D33 0.01306 0.07338 0.000001000.00000 80 D34 0.01552 0.05458 0.000001000.00000 81 D35 -0.16674 -0.10543 0.000001000.00000 82 D36 -0.16428 -0.12422 0.000001000.00000 83 D37 -0.05379 -0.08265 0.000001000.00000 84 D38 0.01447 0.02091 0.000001000.00000 85 D39 -0.16551 -0.10066 0.000001000.00000 86 D40 -0.05220 -0.06368 0.000001000.00000 87 D41 0.01605 0.03988 0.000001000.00000 88 D42 -0.16393 -0.08169 0.000001000.00000 RFO step: Lambda0=1.755254472D-07 Lambda=-8.73213999D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189952 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00045 0.00000 -0.00123 -0.00123 2.61005 R2 4.03941 0.00032 0.00000 0.00334 0.00334 4.04275 R3 2.02959 -0.00003 0.00000 -0.00013 -0.00013 2.02947 R4 2.03016 -0.00006 0.00000 -0.00016 -0.00016 2.03000 R5 2.61168 -0.00021 0.00000 -0.00089 -0.00089 2.61079 R6 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R7 4.03506 0.00014 0.00000 0.00333 0.00333 4.03839 R8 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R10 2.61168 -0.00021 0.00000 -0.00089 -0.00089 2.61079 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R12 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R13 2.61128 -0.00045 0.00000 -0.00123 -0.00123 2.61005 R14 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R15 2.03016 -0.00006 0.00000 -0.00016 -0.00016 2.03000 R16 2.02959 -0.00003 0.00000 -0.00013 -0.00013 2.02947 A1 1.80495 -0.00003 0.00000 -0.00012 -0.00012 1.80483 A2 2.08675 0.00003 0.00000 0.00073 0.00073 2.08748 A3 2.07570 -0.00005 0.00000 -0.00070 -0.00070 2.07501 A4 1.76009 0.00018 0.00000 0.00226 0.00225 1.76234 A5 1.59880 -0.00014 0.00000 -0.00245 -0.00246 1.59634 A6 2.00171 0.00001 0.00000 0.00004 0.00004 2.00175 A7 2.12242 0.00018 0.00000 0.00051 0.00051 2.12293 A8 2.05003 -0.00009 0.00000 0.00062 0.00062 2.05064 A9 2.05058 -0.00009 0.00000 0.00032 0.00032 2.05090 A10 1.80577 -0.00001 0.00000 -0.00015 -0.00015 1.80562 A11 2.08797 -0.00001 0.00000 -0.00031 -0.00031 2.08766 A12 2.07345 -0.00002 0.00000 0.00044 0.00044 2.07390 A13 1.76560 0.00001 0.00000 -0.00058 -0.00058 1.76502 A14 1.59526 0.00005 0.00000 0.00052 0.00052 1.59578 A15 2.00111 0.00000 0.00000 0.00001 0.00001 2.00112 A16 1.80577 -0.00001 0.00000 -0.00015 -0.00015 1.80562 A17 1.59526 0.00005 0.00000 0.00052 0.00052 1.59578 A18 1.76560 0.00001 0.00000 -0.00058 -0.00058 1.76502 A19 2.07345 -0.00002 0.00000 0.00044 0.00044 2.07390 A20 2.08797 -0.00001 0.00000 -0.00031 -0.00031 2.08766 A21 2.00111 0.00000 0.00000 0.00001 0.00001 2.00112 A22 2.12242 0.00018 0.00000 0.00051 0.00051 2.12293 A23 2.05058 -0.00009 0.00000 0.00032 0.00032 2.05090 A24 2.05003 -0.00009 0.00000 0.00062 0.00062 2.05064 A25 1.80495 -0.00003 0.00000 -0.00012 -0.00012 1.80483 A26 1.59880 -0.00014 0.00000 -0.00245 -0.00246 1.59634 A27 1.76009 0.00018 0.00000 0.00226 0.00225 1.76234 A28 2.07570 -0.00005 0.00000 -0.00070 -0.00070 2.07501 A29 2.08675 0.00003 0.00000 0.00073 0.00073 2.08748 A30 2.00171 0.00001 0.00000 0.00004 0.00004 2.00175 D1 1.12872 -0.00006 0.00000 0.00001 0.00001 1.12874 D2 -1.63793 -0.00004 0.00000 -0.00442 -0.00442 -1.64235 D3 3.06531 0.00016 0.00000 0.00307 0.00308 3.06839 D4 0.29866 0.00018 0.00000 -0.00135 -0.00135 0.29731 D5 -0.60755 0.00014 0.00000 0.00324 0.00324 -0.60431 D6 2.90898 0.00016 0.00000 -0.00119 -0.00119 2.90779 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09922 0.00010 0.00000 0.00146 0.00146 -2.09776 D9 2.16776 0.00010 0.00000 0.00170 0.00170 2.16946 D10 -2.16776 -0.00010 0.00000 -0.00170 -0.00170 -2.16946 D11 2.01621 0.00000 0.00000 -0.00024 -0.00024 2.01597 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09922 -0.00010 0.00000 -0.00146 -0.00146 2.09776 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01621 0.00000 0.00000 0.00024 0.00024 -2.01597 D16 -1.12914 0.00005 0.00000 0.00001 0.00000 -1.12913 D17 -3.07374 0.00005 0.00000 0.00098 0.00098 -3.07276 D18 0.60266 0.00009 0.00000 0.00068 0.00068 0.60334 D19 1.63740 0.00004 0.00000 0.00450 0.00449 1.64190 D20 -0.30720 0.00003 0.00000 0.00547 0.00547 -0.30173 D21 -2.91398 0.00008 0.00000 0.00517 0.00517 -2.90881 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09598 -0.00001 0.00000 0.00059 0.00059 2.09657 D24 -2.17175 0.00001 0.00000 0.00065 0.00065 -2.17110 D25 2.17175 -0.00001 0.00000 -0.00065 -0.00065 2.17110 D26 -2.01545 -0.00001 0.00000 -0.00006 -0.00006 -2.01551 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09598 0.00001 0.00000 -0.00059 -0.00059 -2.09657 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01545 0.00001 0.00000 0.00006 0.00006 2.01551 D31 1.12914 -0.00005 0.00000 -0.00001 0.00000 1.12913 D32 -1.63740 -0.00004 0.00000 -0.00450 -0.00449 -1.64190 D33 -0.60266 -0.00009 0.00000 -0.00068 -0.00068 -0.60334 D34 2.91398 -0.00008 0.00000 -0.00517 -0.00517 2.90881 D35 3.07374 -0.00005 0.00000 -0.00098 -0.00098 3.07276 D36 0.30720 -0.00003 0.00000 -0.00547 -0.00547 0.30173 D37 -1.12872 0.00006 0.00000 -0.00001 -0.00001 -1.12874 D38 0.60755 -0.00014 0.00000 -0.00324 -0.00324 0.60431 D39 -3.06531 -0.00016 0.00000 -0.00307 -0.00308 -3.06839 D40 1.63793 0.00004 0.00000 0.00442 0.00442 1.64235 D41 -2.90898 -0.00016 0.00000 0.00119 0.00119 -2.90779 D42 -0.29866 -0.00018 0.00000 0.00135 0.00135 -0.29731 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.007497 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-4.277752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.507461 1.727505 0.086124 2 6 0 -6.260324 2.883483 0.018590 3 6 0 -5.725258 4.070825 -0.442559 4 6 0 -4.228192 4.538503 1.008976 5 6 0 -4.312880 3.491858 1.906805 6 6 0 -4.008781 2.195688 1.539224 7 1 0 -5.935559 0.839729 0.512677 8 1 0 -7.138567 2.941441 0.638287 9 1 0 -4.936632 3.629318 2.773253 10 1 0 -3.224459 2.029444 0.824263 11 1 0 -4.150421 1.397400 2.243523 12 1 0 -4.761586 1.549250 -0.666115 13 1 0 -6.320394 4.964566 -0.421876 14 1 0 -4.992443 4.038446 -1.227434 15 1 0 -3.457780 4.517869 0.260553 16 1 0 -4.532919 5.522967 1.311234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381177 0.000000 3 C 2.412071 1.381570 0.000000 4 C 3.223336 2.801700 2.137026 0.000000 5 C 2.802649 2.779931 2.801700 1.381570 0.000000 6 C 2.139332 2.802649 3.223336 2.412071 1.381177 7 H 1.073947 2.127564 3.375898 4.103943 3.407414 8 H 2.106901 1.076427 2.107411 3.340405 3.145887 9 H 3.341168 3.145887 3.340405 2.107411 1.076427 10 H 2.418288 3.254993 3.467863 2.708686 2.120192 11 H 2.570000 3.407414 4.103943 3.375898 2.127564 12 H 1.074229 2.120192 2.708686 3.467863 3.254993 13 H 3.376016 2.128032 1.073959 2.570248 3.409066 14 H 2.707605 2.119915 1.074289 2.415713 3.253309 15 H 3.466662 3.253309 2.415713 1.074289 2.119915 16 H 4.105625 3.409066 2.570248 1.073959 2.128032 6 7 8 9 10 6 C 0.000000 7 H 2.570000 0.000000 8 H 3.341168 2.424913 0.000000 9 H 2.106901 3.726911 3.143211 0.000000 10 H 1.074229 2.977007 4.023254 3.047901 0.000000 11 H 1.073947 2.548243 3.726911 2.424913 1.808641 12 H 2.418288 1.808641 3.047901 4.023254 2.194214 13 H 4.105625 4.246854 2.426188 3.729147 4.444392 14 H 3.466662 3.761548 3.047981 4.021940 3.372139 15 H 2.707605 4.442034 4.021940 3.047981 2.562122 16 H 3.376016 4.953565 3.729147 2.426188 3.762169 11 12 13 14 15 11 H 0.000000 12 H 2.977007 0.000000 13 H 4.953565 3.762169 0.000000 14 H 4.442034 2.562122 1.808335 0.000000 15 H 3.761548 3.372139 2.976542 2.190695 0.000000 16 H 4.246854 4.444392 2.551578 2.976542 1.808335 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178343 1.205971 1.069666 2 6 0 -0.413863 0.000007 1.389965 3 6 0 0.178343 -1.206100 1.068513 4 6 0 0.178343 -1.206100 -1.068513 5 6 0 -0.413863 0.000007 -1.389965 6 6 0 0.178343 1.205971 -1.069666 7 1 0 -0.341542 2.123183 1.274121 8 1 0 -1.474854 0.000140 1.571606 9 1 0 -1.474854 0.000140 -1.571606 10 1 0 1.249555 1.281603 -1.097107 11 1 0 -0.341542 2.123183 -1.274121 12 1 0 1.249555 1.281603 1.097107 13 1 0 -0.339817 -2.123670 1.275789 14 1 0 1.249715 -1.280518 1.095347 15 1 0 1.249715 -1.280518 -1.095347 16 1 0 -0.339817 -2.123670 -1.275789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370572 3.7606761 2.3814421 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8708016574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000121 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798692 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378465 -0.000195708 -0.000035189 2 6 -0.000128468 -0.000280209 -0.000201694 3 6 0.000056181 0.000325908 -0.000040676 4 6 -0.000060181 0.000289557 -0.000153499 5 6 0.000275484 -0.000154016 0.000189972 6 6 0.000086495 -0.000050456 0.000415630 7 1 -0.000027496 -0.000068777 -0.000140482 8 1 0.000219145 0.000087452 0.000178647 9 1 -0.000192771 -0.000041229 -0.000220741 10 1 -0.000132871 0.000003360 -0.000145808 11 1 0.000154270 -0.000011994 0.000035756 12 1 0.000135271 0.000087127 0.000114178 13 1 -0.000006405 0.000014084 -0.000019967 14 1 0.000008110 -0.000008029 0.000026770 15 1 -0.000022864 -0.000017706 -0.000003262 16 1 0.000014564 0.000020635 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415630 RMS 0.000155821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300779 RMS 0.000082062 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16687 0.00600 0.01422 0.01505 0.02060 Eigenvalues --- 0.02205 0.04136 0.04473 0.05316 0.06035 Eigenvalues --- 0.06290 0.06467 0.06580 0.06654 0.07218 Eigenvalues --- 0.07610 0.07875 0.08148 0.08287 0.08702 Eigenvalues --- 0.09599 0.09952 0.12738 0.14988 0.14991 Eigenvalues --- 0.15929 0.19263 0.24261 0.36041 0.36045 Eigenvalues --- 0.36045 0.36056 0.36059 0.36059 0.36096 Eigenvalues --- 0.36243 0.36367 0.37096 0.39341 0.39853 Eigenvalues --- 0.41577 0.496561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.63395 -0.52558 -0.18025 -0.18025 0.17158 R13 A16 A10 D35 D17 1 0.17158 -0.10106 -0.10106 -0.10029 0.10029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17158 -0.00032 -0.16687 2 R2 -0.57988 -0.52558 0.00000 0.00600 3 R3 0.00416 -0.00196 0.00000 0.01422 4 R4 0.00336 -0.00082 0.00013 0.01505 5 R5 -0.06462 -0.18025 0.00000 0.02060 6 R6 0.00000 0.02171 -0.00008 0.02205 7 R7 0.57909 0.63395 0.00000 0.04136 8 R8 -0.00418 -0.00506 0.00016 0.04473 9 R9 -0.00338 -0.00438 0.00000 0.05316 10 R10 -0.06462 -0.18025 -0.00019 0.06035 11 R11 -0.00338 -0.00438 0.00000 0.06290 12 R12 -0.00418 -0.00506 0.00000 0.06467 13 R13 0.06453 0.17158 -0.00001 0.06580 14 R14 0.00000 0.02171 0.00000 0.06654 15 R15 0.00336 -0.00082 0.00006 0.07218 16 R16 0.00416 -0.00196 0.00011 0.07610 17 A1 0.10851 0.09509 0.00000 0.07875 18 A2 -0.04596 -0.04611 -0.00006 0.08148 19 A3 -0.02048 -0.01420 0.00000 0.08287 20 A4 0.04614 -0.03060 0.00000 0.08702 21 A5 0.00857 0.06381 0.00003 0.09599 22 A6 -0.01835 -0.00452 -0.00003 0.09952 23 A7 -0.00007 -0.04690 0.00023 0.12738 24 A8 -0.00993 0.02009 0.00000 0.14988 25 A9 0.00991 0.02274 -0.00002 0.14991 26 A10 -0.10791 -0.10106 0.00000 0.15929 27 A11 0.04628 0.04557 0.00000 0.19263 28 A12 0.02059 0.01800 0.00037 0.24261 29 A13 -0.04618 -0.02712 -0.00001 0.36041 30 A14 -0.00923 -0.02325 0.00000 0.36045 31 A15 0.01848 0.01505 0.00000 0.36045 32 A16 -0.10791 -0.10106 -0.00001 0.36056 33 A17 -0.00923 -0.02325 0.00000 0.36059 34 A18 -0.04618 -0.02712 0.00000 0.36059 35 A19 0.02059 0.01800 0.00001 0.36096 36 A20 0.04628 0.04557 0.00001 0.36243 37 A21 0.01848 0.01505 0.00000 0.36367 38 A22 -0.00007 -0.04690 -0.00016 0.37096 39 A23 0.00991 0.02274 0.00000 0.39341 40 A24 -0.00993 0.02009 0.00014 0.39853 41 A25 0.10851 0.09509 0.00000 0.41577 42 A26 0.00857 0.06381 0.00039 0.49656 43 A27 0.04614 -0.03060 0.000001000.00000 44 A28 -0.02048 -0.01420 0.000001000.00000 45 A29 -0.04596 -0.04611 0.000001000.00000 46 A30 -0.01835 -0.00452 0.000001000.00000 47 D1 0.05403 0.08181 0.000001000.00000 48 D2 0.05232 0.08876 0.000001000.00000 49 D3 0.16571 0.08849 0.000001000.00000 50 D4 0.16400 0.09545 0.000001000.00000 51 D5 -0.01427 -0.04626 0.000001000.00000 52 D6 -0.01597 -0.03930 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00058 -0.01976 0.000001000.00000 55 D9 0.01189 -0.02592 0.000001000.00000 56 D10 -0.01189 0.02592 0.000001000.00000 57 D11 -0.01131 0.00616 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00058 0.01976 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01131 -0.00616 0.000001000.00000 62 D16 0.05523 0.01719 0.000001000.00000 63 D17 0.16654 0.10029 0.000001000.00000 64 D18 -0.01329 -0.06477 0.000001000.00000 65 D19 0.05292 0.00970 0.000001000.00000 66 D20 0.16424 0.09280 0.000001000.00000 67 D21 -0.01560 -0.07226 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00067 -0.00496 0.000001000.00000 70 D24 0.01190 0.00185 0.000001000.00000 71 D25 -0.01190 -0.00185 0.000001000.00000 72 D26 -0.01124 -0.00681 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00067 0.00496 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01124 0.00681 0.000001000.00000 77 D31 -0.05523 -0.01719 0.000001000.00000 78 D32 -0.05292 -0.00970 0.000001000.00000 79 D33 0.01329 0.06477 0.000001000.00000 80 D34 0.01560 0.07226 0.000001000.00000 81 D35 -0.16654 -0.10029 0.000001000.00000 82 D36 -0.16424 -0.09280 0.000001000.00000 83 D37 -0.05403 -0.08181 0.000001000.00000 84 D38 0.01427 0.04626 0.000001000.00000 85 D39 -0.16571 -0.08849 0.000001000.00000 86 D40 -0.05232 -0.08876 0.000001000.00000 87 D41 0.01597 0.03930 0.000001000.00000 88 D42 -0.16400 -0.09545 0.000001000.00000 RFO step: Lambda0=6.247629116D-07 Lambda=-4.24340973D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077121 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61005 0.00006 0.00000 0.00024 0.00024 2.61029 R2 4.04275 0.00025 0.00000 0.00301 0.00301 4.04576 R3 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 R4 2.03000 0.00000 0.00000 -0.00004 -0.00004 2.02995 R5 2.61079 0.00030 0.00000 0.00012 0.00012 2.61091 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03839 -0.00008 0.00000 0.00374 0.00374 4.04214 R8 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R9 2.03011 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R10 2.61079 0.00030 0.00000 0.00012 0.00012 2.61091 R11 2.03011 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R12 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R13 2.61005 0.00006 0.00000 0.00024 0.00024 2.61029 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03000 0.00000 0.00000 -0.00004 -0.00004 2.02995 R16 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 A1 1.80483 -0.00006 0.00000 -0.00069 -0.00069 1.80414 A2 2.08748 0.00003 0.00000 0.00053 0.00053 2.08801 A3 2.07501 0.00000 0.00000 0.00013 0.00013 2.07513 A4 1.76234 0.00009 0.00000 -0.00009 -0.00009 1.76225 A5 1.59634 -0.00008 0.00000 -0.00108 -0.00108 1.59527 A6 2.00175 -0.00001 0.00000 0.00028 0.00028 2.00202 A7 2.12293 0.00020 0.00000 0.00020 0.00020 2.12313 A8 2.05064 -0.00010 0.00000 -0.00003 -0.00003 2.05061 A9 2.05090 -0.00012 0.00000 -0.00018 -0.00018 2.05072 A10 1.80562 -0.00002 0.00000 -0.00082 -0.00082 1.80480 A11 2.08766 0.00001 0.00000 0.00043 0.00043 2.08809 A12 2.07390 -0.00001 0.00000 0.00042 0.00042 2.07432 A13 1.76502 0.00000 0.00000 -0.00113 -0.00113 1.76389 A14 1.59578 0.00001 0.00000 -0.00057 -0.00057 1.59520 A15 2.00112 0.00000 0.00000 0.00046 0.00046 2.00157 A16 1.80562 -0.00002 0.00000 -0.00082 -0.00082 1.80480 A17 1.59578 0.00001 0.00000 -0.00057 -0.00057 1.59520 A18 1.76502 0.00000 0.00000 -0.00113 -0.00113 1.76389 A19 2.07390 -0.00001 0.00000 0.00042 0.00042 2.07432 A20 2.08766 0.00001 0.00000 0.00043 0.00043 2.08809 A21 2.00112 0.00000 0.00000 0.00046 0.00046 2.00157 A22 2.12293 0.00020 0.00000 0.00020 0.00020 2.12313 A23 2.05090 -0.00012 0.00000 -0.00018 -0.00018 2.05072 A24 2.05064 -0.00010 0.00000 -0.00003 -0.00003 2.05061 A25 1.80483 -0.00006 0.00000 -0.00069 -0.00069 1.80414 A26 1.59634 -0.00008 0.00000 -0.00108 -0.00108 1.59527 A27 1.76234 0.00009 0.00000 -0.00009 -0.00009 1.76225 A28 2.07501 0.00000 0.00000 0.00013 0.00013 2.07513 A29 2.08748 0.00003 0.00000 0.00053 0.00053 2.08801 A30 2.00175 -0.00001 0.00000 0.00028 0.00028 2.00202 D1 1.12874 -0.00003 0.00000 0.00151 0.00151 1.13025 D2 -1.64235 0.00004 0.00000 0.00159 0.00159 -1.64076 D3 3.06839 0.00005 0.00000 0.00116 0.00116 3.06955 D4 0.29731 0.00012 0.00000 0.00124 0.00124 0.29855 D5 -0.60431 0.00010 0.00000 0.00316 0.00316 -0.60115 D6 2.90779 0.00017 0.00000 0.00324 0.00324 2.91103 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09776 0.00003 0.00000 0.00030 0.00030 -2.09746 D9 2.16946 0.00005 0.00000 0.00027 0.00027 2.16973 D10 -2.16946 -0.00005 0.00000 -0.00027 -0.00027 -2.16973 D11 2.01597 -0.00002 0.00000 0.00003 0.00003 2.01599 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09776 -0.00003 0.00000 -0.00030 -0.00030 2.09746 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01597 0.00002 0.00000 -0.00003 -0.00003 -2.01599 D16 -1.12913 0.00001 0.00000 -0.00144 -0.00144 -1.13058 D17 -3.07276 0.00002 0.00000 0.00033 0.00033 -3.07242 D18 0.60334 0.00001 0.00000 -0.00248 -0.00248 0.60086 D19 1.64190 -0.00005 0.00000 -0.00149 -0.00149 1.64040 D20 -0.30173 -0.00005 0.00000 0.00029 0.00029 -0.30144 D21 -2.90881 -0.00006 0.00000 -0.00253 -0.00253 -2.91134 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09657 -0.00001 0.00000 0.00013 0.00013 2.09671 D24 -2.17110 -0.00001 0.00000 0.00033 0.00033 -2.17077 D25 2.17110 0.00001 0.00000 -0.00033 -0.00033 2.17077 D26 -2.01551 0.00000 0.00000 -0.00020 -0.00020 -2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09657 0.00001 0.00000 -0.00013 -0.00013 -2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01551 0.00000 0.00000 0.00020 0.00020 2.01571 D31 1.12913 -0.00001 0.00000 0.00144 0.00144 1.13058 D32 -1.64190 0.00005 0.00000 0.00149 0.00149 -1.64040 D33 -0.60334 -0.00001 0.00000 0.00248 0.00248 -0.60086 D34 2.90881 0.00006 0.00000 0.00253 0.00253 2.91134 D35 3.07276 -0.00002 0.00000 -0.00033 -0.00033 3.07242 D36 0.30173 0.00005 0.00000 -0.00029 -0.00029 0.30144 D37 -1.12874 0.00003 0.00000 -0.00151 -0.00151 -1.13025 D38 0.60431 -0.00010 0.00000 -0.00316 -0.00316 0.60115 D39 -3.06839 -0.00005 0.00000 -0.00116 -0.00116 -3.06955 D40 1.64235 -0.00004 0.00000 -0.00159 -0.00159 1.64076 D41 -2.90779 -0.00017 0.00000 -0.00324 -0.00324 -2.91103 D42 -0.29731 -0.00012 0.00000 -0.00124 -0.00124 -0.29855 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003447 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-1.809149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.507999 1.727120 0.085629 2 6 0 -6.260495 2.883535 0.018902 3 6 0 -5.725802 4.070669 -0.443404 4 6 0 -4.227349 4.538780 1.009475 5 6 0 -4.313197 3.491865 1.906976 6 6 0 -4.008201 2.195652 1.539812 7 1 0 -5.935724 0.839117 0.512023 8 1 0 -7.137727 2.942089 0.640012 9 1 0 -4.938456 3.629133 2.772394 10 1 0 -3.224706 2.029625 0.823929 11 1 0 -4.149613 1.397092 2.243811 12 1 0 -4.761329 1.549590 -0.665959 13 1 0 -6.320185 4.964865 -0.421893 14 1 0 -4.992532 4.038199 -1.227810 15 1 0 -3.457349 4.517785 0.260683 16 1 0 -4.532991 5.523178 1.310945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381303 0.000000 3 C 2.412371 1.381633 0.000000 4 C 3.224746 2.802633 2.139006 0.000000 5 C 2.803423 2.779723 2.802633 1.381633 0.000000 6 C 2.140926 2.803423 3.224746 2.412371 1.381303 7 H 1.073923 2.127978 3.376364 4.105303 3.408161 8 H 2.107013 1.076448 2.107371 3.340094 3.144109 9 H 3.340769 3.144109 3.340094 2.107371 1.076448 10 H 2.418682 3.254727 3.468065 2.708427 2.120364 11 H 2.571358 3.408161 4.105303 3.376364 2.127978 12 H 1.074206 2.120364 2.708427 3.468065 3.254727 13 H 3.376421 2.128332 1.073937 2.571055 3.409012 14 H 2.707750 2.120205 1.074259 2.416926 3.253746 15 H 3.467509 3.253746 2.416926 1.074259 2.120205 16 H 4.106348 3.409012 2.571055 1.073937 2.128332 6 7 8 9 10 6 C 0.000000 7 H 2.571358 0.000000 8 H 3.340769 2.425630 0.000000 9 H 2.107013 3.726663 3.139407 0.000000 10 H 1.074206 2.977284 4.022207 3.048259 0.000000 11 H 1.073923 2.549632 3.726663 2.425630 1.808761 12 H 2.418682 1.808761 3.048259 4.022207 2.193493 13 H 4.106348 4.247565 2.426446 3.727844 4.444063 14 H 3.467509 3.761749 3.048290 4.021429 3.371826 15 H 2.707750 4.442760 4.021429 3.048290 2.561700 16 H 3.376421 4.954429 3.727844 2.426446 3.762141 11 12 13 14 15 11 H 0.000000 12 H 2.977284 0.000000 13 H 4.954429 3.762141 0.000000 14 H 4.442760 2.561700 1.808556 0.000000 15 H 3.761749 3.371826 2.976848 2.191439 0.000000 16 H 4.247565 4.444063 2.551177 2.976848 1.808556 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178481 1.206141 1.070463 2 6 0 -0.414181 0.000017 1.389861 3 6 0 0.178481 -1.206229 1.069503 4 6 0 0.178481 -1.206229 -1.069503 5 6 0 -0.414181 0.000017 -1.389861 6 6 0 0.178481 1.206141 -1.070463 7 1 0 -0.340925 2.123620 1.274816 8 1 0 -1.475500 0.000071 1.569704 9 1 0 -1.475500 0.000071 -1.569704 10 1 0 1.249740 1.281187 -1.096747 11 1 0 -0.340925 2.123620 -1.274816 12 1 0 1.249740 1.281187 1.096747 13 1 0 -0.339851 -2.123944 1.275588 14 1 0 1.249848 -1.280512 1.095719 15 1 0 1.249848 -1.280512 -1.095719 16 1 0 -0.339851 -2.123944 -1.275588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356499 3.7581968 2.3803587 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8313057437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801033 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302855 0.000021380 0.000085758 2 6 0.000020114 -0.000243374 -0.000273872 3 6 0.000095768 0.000181671 0.000183848 4 6 -0.000228892 0.000080249 -0.000130938 5 6 0.000335626 -0.000144809 0.000032044 6 6 -0.000093769 0.000086698 0.000288485 7 1 -0.000039750 -0.000047526 -0.000118168 8 1 0.000184052 0.000051434 0.000094871 9 1 -0.000102650 -0.000038131 -0.000183112 10 1 -0.000057392 0.000018626 -0.000069730 11 1 0.000126292 0.000004344 0.000042824 12 1 0.000059586 0.000055169 0.000043691 13 1 -0.000032561 -0.000012914 -0.000050209 14 1 -0.000029026 -0.000019796 -0.000009232 15 1 0.000014319 -0.000006255 0.000032795 16 1 0.000051139 0.000013233 0.000030945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335626 RMS 0.000126992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176048 RMS 0.000059157 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16317 0.00599 0.01424 0.01589 0.02060 Eigenvalues --- 0.02457 0.03341 0.04133 0.05313 0.05637 Eigenvalues --- 0.06293 0.06463 0.06609 0.06647 0.07230 Eigenvalues --- 0.07622 0.07876 0.08170 0.08287 0.08702 Eigenvalues --- 0.09587 0.09958 0.12794 0.14988 0.14994 Eigenvalues --- 0.15917 0.19258 0.24126 0.36041 0.36045 Eigenvalues --- 0.36045 0.36055 0.36059 0.36059 0.36098 Eigenvalues --- 0.36244 0.36367 0.37067 0.39343 0.39825 Eigenvalues --- 0.41577 0.501721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60218 -0.56369 -0.17876 -0.17876 0.17475 R13 A1 A25 D38 D5 1 0.17475 0.10408 0.10408 0.10158 -0.10158 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17475 -0.00031 -0.16317 2 R2 -0.57975 -0.56369 0.00000 0.00599 3 R3 0.00416 -0.00077 0.00000 0.01424 4 R4 0.00337 0.00020 0.00008 0.01589 5 R5 -0.06462 -0.17876 0.00000 0.02060 6 R6 0.00000 0.02068 -0.00004 0.02457 7 R7 0.57917 0.60218 0.00015 0.03341 8 R8 -0.00418 -0.00410 0.00000 0.04133 9 R9 -0.00338 -0.00372 0.00000 0.05313 10 R10 -0.06462 -0.17876 -0.00009 0.05637 11 R11 -0.00338 -0.00372 0.00000 0.06293 12 R12 -0.00418 -0.00410 0.00000 0.06463 13 R13 0.06455 0.17475 -0.00003 0.06609 14 R14 0.00000 0.02068 0.00000 0.06647 15 R15 0.00337 0.00020 0.00001 0.07230 16 R16 0.00416 -0.00077 0.00002 0.07622 17 A1 0.10842 0.10408 0.00000 0.07876 18 A2 -0.04586 -0.05792 0.00000 0.08170 19 A3 -0.02032 -0.01133 0.00000 0.08287 20 A4 0.04610 -0.03769 0.00000 0.08702 21 A5 0.00865 0.08864 0.00000 0.09587 22 A6 -0.01826 -0.00818 -0.00004 0.09958 23 A7 -0.00005 -0.04303 0.00016 0.12794 24 A8 -0.00994 0.01478 0.00000 0.14988 25 A9 0.00992 0.02110 -0.00001 0.14994 26 A10 -0.10797 -0.09322 0.00000 0.15917 27 A11 0.04608 0.04140 0.00000 0.19258 28 A12 0.02044 0.01088 0.00033 0.24126 29 A13 -0.04614 -0.00469 -0.00001 0.36041 30 A14 -0.00914 -0.02089 0.00000 0.36045 31 A15 0.01836 0.00895 0.00000 0.36045 32 A16 -0.10797 -0.09322 0.00000 0.36055 33 A17 -0.00914 -0.02089 0.00000 0.36059 34 A18 -0.04614 -0.00469 0.00000 0.36059 35 A19 0.02044 0.01088 0.00001 0.36098 36 A20 0.04608 0.04140 0.00000 0.36244 37 A21 0.01836 0.00895 0.00000 0.36367 38 A22 -0.00005 -0.04303 -0.00017 0.37067 39 A23 0.00992 0.02110 0.00000 0.39343 40 A24 -0.00994 0.01478 0.00009 0.39825 41 A25 0.10842 0.10408 0.00000 0.41577 42 A26 0.00865 0.08864 -0.00004 0.50172 43 A27 0.04610 -0.03769 0.000001000.00000 44 A28 -0.02032 -0.01133 0.000001000.00000 45 A29 -0.04586 -0.05792 0.000001000.00000 46 A30 -0.01826 -0.00818 0.000001000.00000 47 D1 0.05420 0.06228 0.000001000.00000 48 D2 0.05242 0.07901 0.000001000.00000 49 D3 0.16588 0.06092 0.000001000.00000 50 D4 0.16409 0.07765 0.000001000.00000 51 D5 -0.01416 -0.10158 0.000001000.00000 52 D6 -0.01595 -0.08485 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00061 -0.03116 0.000001000.00000 55 D9 0.01187 -0.03834 0.000001000.00000 56 D10 -0.01187 0.03834 0.000001000.00000 57 D11 -0.01126 0.00718 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00061 0.03116 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01126 -0.00718 0.000001000.00000 62 D16 0.05509 0.03736 0.000001000.00000 63 D17 0.16650 0.08901 0.000001000.00000 64 D18 -0.01344 -0.03950 0.000001000.00000 65 D19 0.05286 0.01935 0.000001000.00000 66 D20 0.16427 0.07100 0.000001000.00000 67 D21 -0.01567 -0.05751 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00065 -0.01025 0.000001000.00000 70 D24 0.01185 -0.00640 0.000001000.00000 71 D25 -0.01185 0.00640 0.000001000.00000 72 D26 -0.01120 -0.00385 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00065 0.01025 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01120 0.00385 0.000001000.00000 77 D31 -0.05509 -0.03736 0.000001000.00000 78 D32 -0.05286 -0.01935 0.000001000.00000 79 D33 0.01344 0.03950 0.000001000.00000 80 D34 0.01567 0.05751 0.000001000.00000 81 D35 -0.16650 -0.08901 0.000001000.00000 82 D36 -0.16427 -0.07100 0.000001000.00000 83 D37 -0.05420 -0.06228 0.000001000.00000 84 D38 0.01416 0.10158 0.000001000.00000 85 D39 -0.16588 -0.06092 0.000001000.00000 86 D40 -0.05242 -0.07901 0.000001000.00000 87 D41 0.01595 0.08485 0.000001000.00000 88 D42 -0.16409 -0.07765 0.000001000.00000 RFO step: Lambda0=5.818472480D-07 Lambda=-2.03614808D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060164 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00014 0.00000 0.00006 0.00006 2.61035 R2 4.04576 0.00017 0.00000 -0.00032 -0.00032 4.04544 R3 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02995 0.00000 0.00000 0.00002 0.00002 2.02997 R5 2.61091 0.00007 0.00000 -0.00032 -0.00032 2.61059 R6 2.03419 -0.00009 0.00000 -0.00012 -0.00012 2.03407 R7 4.04214 -0.00011 0.00000 0.00197 0.00197 4.04411 R8 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R9 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R10 2.61091 0.00007 0.00000 -0.00032 -0.00032 2.61059 R11 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R12 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R13 2.61029 -0.00014 0.00000 0.00006 0.00006 2.61035 R14 2.03419 -0.00009 0.00000 -0.00012 -0.00012 2.03407 R15 2.02995 0.00000 0.00000 0.00002 0.00002 2.02997 R16 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80414 -0.00005 0.00000 -0.00007 -0.00007 1.80407 A2 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A3 2.07513 -0.00001 0.00000 -0.00040 -0.00040 2.07473 A4 1.76225 0.00009 0.00000 0.00083 0.00083 1.76308 A5 1.59527 -0.00004 0.00000 -0.00034 -0.00034 1.59492 A6 2.00202 0.00000 0.00000 -0.00008 -0.00008 2.00195 A7 2.12313 0.00018 0.00000 0.00041 0.00041 2.12354 A8 2.05061 -0.00009 0.00000 -0.00030 -0.00030 2.05031 A9 2.05072 -0.00010 0.00000 -0.00044 -0.00044 2.05028 A10 1.80480 -0.00001 0.00000 -0.00048 -0.00048 1.80431 A11 2.08809 -0.00001 0.00000 0.00016 0.00016 2.08825 A12 2.07432 -0.00002 0.00000 0.00019 0.00019 2.07451 A13 1.76389 0.00004 0.00000 -0.00048 -0.00048 1.76341 A14 1.59520 0.00002 0.00000 -0.00018 -0.00018 1.59502 A15 2.00157 0.00000 0.00000 0.00025 0.00025 2.00182 A16 1.80480 -0.00001 0.00000 -0.00048 -0.00048 1.80431 A17 1.59520 0.00002 0.00000 -0.00018 -0.00018 1.59502 A18 1.76389 0.00004 0.00000 -0.00048 -0.00048 1.76341 A19 2.07432 -0.00002 0.00000 0.00019 0.00019 2.07451 A20 2.08809 -0.00001 0.00000 0.00016 0.00016 2.08825 A21 2.00157 0.00000 0.00000 0.00025 0.00025 2.00182 A22 2.12313 0.00018 0.00000 0.00041 0.00041 2.12354 A23 2.05072 -0.00010 0.00000 -0.00044 -0.00044 2.05028 A24 2.05061 -0.00009 0.00000 -0.00030 -0.00030 2.05031 A25 1.80414 -0.00005 0.00000 -0.00007 -0.00007 1.80407 A26 1.59527 -0.00004 0.00000 -0.00034 -0.00034 1.59492 A27 1.76225 0.00009 0.00000 0.00083 0.00083 1.76308 A28 2.07513 -0.00001 0.00000 -0.00040 -0.00040 2.07473 A29 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A30 2.00202 0.00000 0.00000 -0.00008 -0.00008 2.00195 D1 1.13025 -0.00005 0.00000 0.00045 0.00045 1.13070 D2 -1.64076 0.00001 0.00000 0.00156 0.00156 -1.63920 D3 3.06955 0.00004 0.00000 0.00156 0.00156 3.07111 D4 0.29855 0.00010 0.00000 0.00266 0.00266 0.30120 D5 -0.60115 0.00003 0.00000 0.00104 0.00104 -0.60011 D6 2.91103 0.00009 0.00000 0.00214 0.00214 2.91317 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09746 0.00003 0.00000 0.00053 0.00053 -2.09693 D9 2.16973 0.00004 0.00000 0.00059 0.00059 2.17032 D10 -2.16973 -0.00004 0.00000 -0.00059 -0.00059 -2.17032 D11 2.01599 0.00000 0.00000 -0.00006 -0.00006 2.01594 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09746 -0.00003 0.00000 -0.00053 -0.00053 2.09693 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01599 0.00000 0.00000 0.00006 0.00006 -2.01594 D16 -1.13058 0.00003 0.00000 -0.00024 -0.00024 -1.13082 D17 -3.07242 -0.00001 0.00000 0.00062 0.00062 -3.07181 D18 0.60086 0.00005 0.00000 -0.00069 -0.00069 0.60018 D19 1.64040 -0.00003 0.00000 -0.00132 -0.00132 1.63909 D20 -0.30144 -0.00007 0.00000 -0.00046 -0.00046 -0.30190 D21 -2.91134 -0.00001 0.00000 -0.00176 -0.00176 -2.91310 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09671 -0.00001 0.00000 0.00007 0.00007 2.09677 D24 -2.17077 -0.00001 0.00000 0.00022 0.00022 -2.17055 D25 2.17077 0.00001 0.00000 -0.00022 -0.00022 2.17055 D26 -2.01571 -0.00001 0.00000 -0.00015 -0.00015 -2.01587 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09671 0.00001 0.00000 -0.00007 -0.00007 -2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01571 0.00001 0.00000 0.00015 0.00015 2.01587 D31 1.13058 -0.00003 0.00000 0.00024 0.00024 1.13082 D32 -1.64040 0.00003 0.00000 0.00132 0.00132 -1.63909 D33 -0.60086 -0.00005 0.00000 0.00069 0.00069 -0.60018 D34 2.91134 0.00001 0.00000 0.00176 0.00176 2.91310 D35 3.07242 0.00001 0.00000 -0.00062 -0.00062 3.07181 D36 0.30144 0.00007 0.00000 0.00046 0.00046 0.30190 D37 -1.13025 0.00005 0.00000 -0.00045 -0.00045 -1.13070 D38 0.60115 -0.00003 0.00000 -0.00104 -0.00104 0.60011 D39 -3.06955 -0.00004 0.00000 -0.00156 -0.00156 -3.07111 D40 1.64076 -0.00001 0.00000 -0.00156 -0.00156 1.63920 D41 -2.91103 -0.00009 0.00000 -0.00214 -0.00214 -2.91317 D42 -0.29855 -0.00010 0.00000 -0.00266 -0.00266 -0.30120 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002452 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-7.271380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.508048 1.726993 0.085847 2 6 0 -6.260322 2.883581 0.018955 3 6 0 -5.726083 4.070535 -0.443840 4 6 0 -4.226899 4.538874 1.009749 5 6 0 -4.313258 3.491837 1.906801 6 6 0 -4.008370 2.195487 1.539913 7 1 0 -5.936094 0.838725 0.511368 8 1 0 -7.136631 2.942682 0.641205 9 1 0 -4.939754 3.628978 2.771267 10 1 0 -3.225135 2.029684 0.823682 11 1 0 -4.148876 1.397046 2.244229 12 1 0 -4.761119 1.549848 -0.665588 13 1 0 -6.320263 4.964844 -0.421830 14 1 0 -4.992700 4.038142 -1.228100 15 1 0 -3.457059 4.517871 0.260837 16 1 0 -4.533046 5.523165 1.311031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.412528 1.381465 0.000000 4 C 3.225153 2.802941 2.140050 0.000000 5 C 2.803226 2.779388 2.802941 1.381465 0.000000 6 C 2.140754 2.803226 3.225153 2.412528 1.381335 7 H 1.073923 2.128152 3.376554 4.106195 3.408788 8 H 2.106799 1.076386 2.106898 3.339191 3.142410 9 H 3.339459 3.142410 3.339191 2.106898 1.076386 10 H 2.418205 3.254088 3.467913 2.708171 2.120153 11 H 2.571931 3.408788 4.106195 3.376554 2.128152 12 H 1.074214 2.120153 2.708171 3.467913 3.254088 13 H 3.376553 2.128271 1.073930 2.571584 3.408862 14 H 2.708034 2.120146 1.074227 2.417674 3.253873 15 H 3.467878 3.253873 2.417674 1.074227 2.120146 16 H 4.106412 3.408862 2.571584 1.073930 2.128271 6 7 8 9 10 6 C 0.000000 7 H 2.571931 0.000000 8 H 3.339459 2.425857 0.000000 9 H 2.106799 3.726306 3.135990 0.000000 10 H 1.074214 2.977452 4.020779 3.048073 0.000000 11 H 1.073923 2.551211 3.726306 2.425857 1.808724 12 H 2.418205 1.808724 3.048073 4.020779 2.192582 13 H 4.106412 4.247741 2.426034 3.726420 4.443679 14 H 3.467878 3.761916 3.048077 4.020591 3.371646 15 H 2.708034 4.443478 4.020591 3.048077 2.561574 16 H 3.376553 4.954995 3.726420 2.426034 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977452 0.000000 13 H 4.954995 3.761987 0.000000 14 H 4.443478 2.561574 1.808666 0.000000 15 H 3.761916 3.371646 2.977206 2.192091 0.000000 16 H 4.247741 4.443679 2.551210 2.977206 1.808666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178447 1.206252 1.070377 2 6 0 -0.414105 0.000016 1.389694 3 6 0 0.178447 -1.206276 1.070025 4 6 0 0.178447 -1.206276 -1.070025 5 6 0 -0.414105 0.000016 -1.389694 6 6 0 0.178447 1.206252 -1.070377 7 1 0 -0.340438 2.123831 1.275606 8 1 0 -1.475620 0.000001 1.567995 9 1 0 -1.475620 0.000001 -1.567995 10 1 0 1.249755 1.280850 -1.096291 11 1 0 -0.340438 2.123831 -1.275606 12 1 0 1.249755 1.280850 1.096291 13 1 0 -0.340214 -2.123910 1.275605 14 1 0 1.249776 -1.280723 1.096045 15 1 0 1.249776 -1.280723 -1.096045 16 1 0 -0.340214 -2.123910 -1.275605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353183 3.7581366 2.3802019 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305626761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802023 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079968 0.000004580 0.000090369 2 6 -0.000032636 -0.000100505 -0.000184933 3 6 0.000060195 0.000102726 0.000143298 4 6 -0.000166755 0.000031828 -0.000076749 5 6 0.000206205 -0.000025892 0.000046645 6 6 -0.000088883 0.000001795 0.000081724 7 1 -0.000026384 -0.000017968 -0.000061570 8 1 0.000076084 0.000019152 0.000053893 9 1 -0.000055753 -0.000022033 -0.000073934 10 1 -0.000002428 0.000004060 -0.000015257 11 1 0.000063615 0.000010147 0.000025691 12 1 0.000013229 0.000008951 -0.000000076 13 1 -0.000029450 -0.000019284 -0.000052074 14 1 -0.000013257 -0.000007706 -0.000020115 15 1 0.000021260 0.000003077 0.000013352 16 1 0.000054924 0.000007074 0.000029735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206205 RMS 0.000068731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081700 RMS 0.000027578 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15740 0.00599 0.01425 0.01606 0.02061 Eigenvalues --- 0.02114 0.03021 0.04131 0.05312 0.05651 Eigenvalues --- 0.06294 0.06464 0.06587 0.06646 0.07282 Eigenvalues --- 0.07630 0.07875 0.08178 0.08286 0.08702 Eigenvalues --- 0.09591 0.09993 0.12514 0.14984 0.14992 Eigenvalues --- 0.15912 0.19259 0.23614 0.36041 0.36045 Eigenvalues --- 0.36045 0.36055 0.36059 0.36059 0.36100 Eigenvalues --- 0.36251 0.36367 0.36988 0.39343 0.39801 Eigenvalues --- 0.41578 0.506891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60842 -0.55284 -0.17970 -0.17970 0.17408 R13 D38 D5 D6 D41 1 0.17408 0.11354 -0.11354 -0.11057 0.11057 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17408 -0.00012 -0.15740 2 R2 -0.57955 -0.55284 0.00000 0.00599 3 R3 0.00417 -0.00072 0.00000 0.01425 4 R4 0.00337 0.00050 -0.00006 0.01606 5 R5 -0.06459 -0.17970 0.00000 0.02061 6 R6 0.00000 0.02011 -0.00006 0.02114 7 R7 0.57937 0.60842 0.00004 0.03021 8 R8 -0.00417 -0.00421 0.00000 0.04131 9 R9 -0.00338 -0.00351 0.00000 0.05312 10 R10 -0.06459 -0.17970 -0.00004 0.05651 11 R11 -0.00338 -0.00351 0.00000 0.06294 12 R12 -0.00417 -0.00421 0.00000 0.06464 13 R13 0.06457 0.17408 -0.00002 0.06587 14 R14 0.00000 0.02011 0.00000 0.06646 15 R15 0.00337 0.00050 -0.00002 0.07282 16 R16 0.00417 -0.00072 0.00001 0.07630 17 A1 0.10827 0.10399 0.00000 0.07875 18 A2 -0.04594 -0.06397 0.00000 0.08178 19 A3 -0.02032 -0.00387 0.00000 0.08286 20 A4 0.04610 -0.04975 0.00000 0.08702 21 A5 0.00882 0.09342 -0.00002 0.09591 22 A6 -0.01828 -0.00529 -0.00002 0.09993 23 A7 -0.00001 -0.03766 0.00013 0.12514 24 A8 -0.00992 0.01252 0.00000 0.14984 25 A9 0.00992 0.02244 0.00000 0.14992 26 A10 -0.10813 -0.09241 0.00000 0.15912 27 A11 0.04599 0.04192 0.00000 0.19259 28 A12 0.02036 0.00928 0.00014 0.23614 29 A13 -0.04611 0.00839 0.00000 0.36041 30 A14 -0.00897 -0.03247 0.00000 0.36045 31 A15 0.01831 0.00835 0.00000 0.36045 32 A16 -0.10813 -0.09241 0.00000 0.36055 33 A17 -0.00897 -0.03247 0.00000 0.36059 34 A18 -0.04611 0.00839 0.00000 0.36059 35 A19 0.02036 0.00928 0.00000 0.36100 36 A20 0.04599 0.04192 0.00001 0.36251 37 A21 0.01831 0.00835 0.00000 0.36367 38 A22 -0.00001 -0.03766 -0.00006 0.36988 39 A23 0.00992 0.02244 0.00000 0.39343 40 A24 -0.00992 0.01252 0.00002 0.39801 41 A25 0.10827 0.10399 0.00000 0.41578 42 A26 0.00882 0.09342 0.00002 0.50689 43 A27 0.04610 -0.04975 0.000001000.00000 44 A28 -0.02032 -0.00387 0.000001000.00000 45 A29 -0.04594 -0.06397 0.000001000.00000 46 A30 -0.01828 -0.00529 0.000001000.00000 47 D1 0.05449 0.05830 0.000001000.00000 48 D2 0.05255 0.06126 0.000001000.00000 49 D3 0.16610 0.03900 0.000001000.00000 50 D4 0.16416 0.04196 0.000001000.00000 51 D5 -0.01392 -0.11354 0.000001000.00000 52 D6 -0.01586 -0.11057 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00065 -0.04020 0.000001000.00000 55 D9 0.01188 -0.05005 0.000001000.00000 56 D10 -0.01188 0.05005 0.000001000.00000 57 D11 -0.01123 0.00985 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00065 0.04020 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01123 -0.00985 0.000001000.00000 62 D16 0.05477 0.04087 0.000001000.00000 63 D17 0.16630 0.07541 0.000001000.00000 64 D18 -0.01369 -0.04981 0.000001000.00000 65 D19 0.05269 0.03589 0.000001000.00000 66 D20 0.16422 0.07044 0.000001000.00000 67 D21 -0.01577 -0.05478 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00065 -0.01507 0.000001000.00000 70 D24 0.01186 -0.01289 0.000001000.00000 71 D25 -0.01186 0.01289 0.000001000.00000 72 D26 -0.01121 -0.00218 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00065 0.01507 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01121 0.00218 0.000001000.00000 77 D31 -0.05477 -0.04087 0.000001000.00000 78 D32 -0.05269 -0.03590 0.000001000.00000 79 D33 0.01369 0.04981 0.000001000.00000 80 D34 0.01577 0.05478 0.000001000.00000 81 D35 -0.16630 -0.07541 0.000001000.00000 82 D36 -0.16422 -0.07044 0.000001000.00000 83 D37 -0.05449 -0.05830 0.000001000.00000 84 D38 0.01392 0.11354 0.000001000.00000 85 D39 -0.16610 -0.03900 0.000001000.00000 86 D40 -0.05255 -0.06126 0.000001000.00000 87 D41 0.01586 0.11057 0.000001000.00000 88 D42 -0.16416 -0.04196 0.000001000.00000 RFO step: Lambda0=8.625274737D-08 Lambda=-7.14406118D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035156 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 -0.00003 0.00000 0.00017 0.00017 2.61052 R2 4.04544 0.00007 0.00000 -0.00087 -0.00087 4.04457 R3 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R4 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R5 2.61059 0.00004 0.00000 -0.00004 -0.00004 2.61055 R6 2.03407 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R7 4.04411 -0.00003 0.00000 0.00031 0.00031 4.04442 R8 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R10 2.61059 0.00004 0.00000 -0.00004 -0.00004 2.61055 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61035 -0.00003 0.00000 0.00017 0.00017 2.61052 R14 2.03407 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R15 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 A1 1.80407 -0.00001 0.00000 0.00018 0.00018 1.80425 A2 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A3 2.07473 -0.00001 0.00000 -0.00034 -0.00034 2.07439 A4 1.76308 0.00005 0.00000 0.00078 0.00078 1.76386 A5 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59500 A6 2.00195 0.00000 0.00000 -0.00023 -0.00023 2.00171 A7 2.12354 0.00008 0.00000 0.00019 0.00019 2.12372 A8 2.05031 -0.00005 0.00000 -0.00029 -0.00029 2.05002 A9 2.05028 -0.00004 0.00000 -0.00030 -0.00030 2.04998 A10 1.80431 0.00000 0.00000 -0.00003 -0.00003 1.80428 A11 2.08825 -0.00001 0.00000 -0.00008 -0.00008 2.08817 A12 2.07451 -0.00001 0.00000 0.00008 0.00008 2.07459 A13 1.76341 0.00004 0.00000 0.00008 0.00008 1.76349 A14 1.59502 0.00001 0.00000 0.00001 0.00001 1.59503 A15 2.00182 0.00000 0.00000 -0.00003 -0.00003 2.00179 A16 1.80431 0.00000 0.00000 -0.00003 -0.00003 1.80428 A17 1.59502 0.00001 0.00000 0.00001 0.00001 1.59503 A18 1.76341 0.00004 0.00000 0.00008 0.00008 1.76349 A19 2.07451 -0.00001 0.00000 0.00008 0.00008 2.07459 A20 2.08825 -0.00001 0.00000 -0.00008 -0.00008 2.08817 A21 2.00182 0.00000 0.00000 -0.00003 -0.00003 2.00179 A22 2.12354 0.00008 0.00000 0.00019 0.00019 2.12372 A23 2.05028 -0.00004 0.00000 -0.00030 -0.00030 2.04998 A24 2.05031 -0.00005 0.00000 -0.00029 -0.00029 2.05002 A25 1.80407 -0.00001 0.00000 0.00018 0.00018 1.80425 A26 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59500 A27 1.76308 0.00005 0.00000 0.00078 0.00078 1.76386 A28 2.07473 -0.00001 0.00000 -0.00034 -0.00034 2.07439 A29 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A30 2.00195 0.00000 0.00000 -0.00023 -0.00023 2.00171 D1 1.13070 -0.00003 0.00000 -0.00021 -0.00021 1.13049 D2 -1.63920 0.00000 0.00000 0.00109 0.00109 -1.63811 D3 3.07111 0.00002 0.00000 0.00091 0.00091 3.07202 D4 0.30120 0.00006 0.00000 0.00220 0.00220 0.30341 D5 -0.60011 -0.00001 0.00000 -0.00029 -0.00029 -0.60040 D6 2.91317 0.00003 0.00000 0.00100 0.00100 2.91418 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09693 0.00001 0.00000 0.00031 0.00031 -2.09663 D9 2.17032 0.00001 0.00000 0.00044 0.00044 2.17075 D10 -2.17032 -0.00001 0.00000 -0.00044 -0.00044 -2.17075 D11 2.01594 0.00000 0.00000 -0.00013 -0.00013 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09693 -0.00001 0.00000 -0.00031 -0.00031 2.09663 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01594 0.00000 0.00000 0.00013 0.00013 -2.01581 D16 -1.13082 0.00003 0.00000 0.00031 0.00031 -1.13051 D17 -3.07181 -0.00002 0.00000 0.00028 0.00028 -3.07153 D18 0.60018 0.00004 0.00000 0.00033 0.00033 0.60051 D19 1.63909 -0.00001 0.00000 -0.00098 -0.00098 1.63811 D20 -0.30190 -0.00006 0.00000 -0.00101 -0.00101 -0.30291 D21 -2.91310 0.00000 0.00000 -0.00096 -0.00096 -2.91406 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 0.00008 0.00008 2.09685 D24 -2.17055 0.00000 0.00000 0.00007 0.00007 -2.17048 D25 2.17055 0.00000 0.00000 -0.00007 -0.00007 2.17048 D26 -2.01587 0.00000 0.00000 0.00001 0.00001 -2.01585 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 -0.00008 -0.00008 -2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01587 0.00000 0.00000 -0.00001 -0.00001 2.01585 D31 1.13082 -0.00003 0.00000 -0.00031 -0.00031 1.13051 D32 -1.63909 0.00001 0.00000 0.00098 0.00098 -1.63811 D33 -0.60018 -0.00004 0.00000 -0.00033 -0.00033 -0.60051 D34 2.91310 0.00000 0.00000 0.00096 0.00096 2.91406 D35 3.07181 0.00002 0.00000 -0.00028 -0.00028 3.07153 D36 0.30190 0.00006 0.00000 0.00101 0.00101 0.30291 D37 -1.13070 0.00003 0.00000 0.00021 0.00021 -1.13049 D38 0.60011 0.00001 0.00000 0.00029 0.00029 0.60040 D39 -3.07111 -0.00002 0.00000 -0.00091 -0.00091 -3.07202 D40 1.63920 0.00000 0.00000 -0.00109 -0.00109 1.63811 D41 -2.91317 -0.00003 0.00000 -0.00100 -0.00100 -2.91418 D42 -0.30120 -0.00006 0.00000 -0.00220 -0.00220 -0.30341 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.140836D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1408 3.2265 1.553 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0845 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 1.553 3.2265 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0845 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0845 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0845 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3657 64.1075 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.648 121.8678 112.7418 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8733 121.823 112.861 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0171 98.0682 111.1916 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3823 108.8504 112.3202 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7031 116.3089 107.7024 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6696 124.81 124.81 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4741 119.6779 115.504 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4725 115.504 119.6779 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3794 100.0 64.1075 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6477 112.7418 121.8678 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8607 112.861 121.823 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0361 111.1916 98.0682 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.388 112.3202 108.8504 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6957 107.7024 116.3089 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3794 100.0 64.1075 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.388 112.3202 108.8504 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0361 111.1916 98.0682 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8607 112.861 121.823 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6477 112.7418 121.8678 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6957 107.7024 116.3089 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6696 124.81 124.81 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4725 115.504 119.6779 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4741 119.6779 115.504 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3657 64.1075 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3823 108.8504 112.3202 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0171 98.0682 111.1916 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8733 121.823 112.861 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.648 121.8678 112.7418 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7031 116.3089 107.7024 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7844 95.8774 114.6749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9193 -83.0392 -64.2822 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9614 179.0972 -127.1662 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2577 0.1805 53.8767 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3838 -1.0985 -4.8537 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9125 179.9849 176.1892 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1454 -116.9769 -119.9226 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3499 121.5964 119.2996 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3499 -121.5964 -119.2996 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5047 121.4267 120.7778 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1454 116.9769 119.9226 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5047 -121.4267 -120.7778 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7913 -114.6749 -95.8774 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0015 127.1662 -179.0972 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3877 4.8537 1.0985 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9127 64.2822 83.0392 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2975 -53.8767 -0.1805 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.9083 -176.1892 -179.9849 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1362 119.9226 116.9769 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3631 -119.2996 -121.5964 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3631 119.2996 121.5964 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5007 -120.7778 -121.4267 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1362 -119.9226 -116.9769 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5007 120.7778 121.4267 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7913 114.6749 95.8774 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9127 -64.2822 -83.0392 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3877 -4.8537 -1.0985 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9083 176.1892 179.9849 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0015 -127.1662 179.0972 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2975 53.8767 0.1805 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7844 -95.8774 -114.6749 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3838 1.0985 4.8537 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9614 -179.0972 127.1662 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9193 83.0392 64.2822 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9125 -179.9849 -176.1892 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2577 -0.1805 -53.8767 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.508048 1.726993 0.085847 2 6 0 -6.260322 2.883581 0.018955 3 6 0 -5.726083 4.070535 -0.443840 4 6 0 -4.226899 4.538874 1.009749 5 6 0 -4.313258 3.491837 1.906801 6 6 0 -4.008370 2.195487 1.539913 7 1 0 -5.936094 0.838725 0.511368 8 1 0 -7.136631 2.942682 0.641205 9 1 0 -4.939754 3.628978 2.771267 10 1 0 -3.225135 2.029684 0.823682 11 1 0 -4.148876 1.397046 2.244229 12 1 0 -4.761119 1.549848 -0.665588 13 1 0 -6.320263 4.964844 -0.421830 14 1 0 -4.992700 4.038142 -1.228100 15 1 0 -3.457059 4.517871 0.260837 16 1 0 -4.533046 5.523165 1.311031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.412528 1.381465 0.000000 4 C 3.225153 2.802941 2.140050 0.000000 5 C 2.803226 2.779388 2.802941 1.381465 0.000000 6 C 2.140754 2.803226 3.225153 2.412528 1.381335 7 H 1.073923 2.128152 3.376554 4.106195 3.408788 8 H 2.106799 1.076386 2.106898 3.339191 3.142410 9 H 3.339459 3.142410 3.339191 2.106898 1.076386 10 H 2.418205 3.254088 3.467913 2.708171 2.120153 11 H 2.571931 3.408788 4.106195 3.376554 2.128152 12 H 1.074214 2.120153 2.708171 3.467913 3.254088 13 H 3.376553 2.128271 1.073930 2.571584 3.408862 14 H 2.708034 2.120146 1.074227 2.417674 3.253873 15 H 3.467878 3.253873 2.417674 1.074227 2.120146 16 H 4.106412 3.408862 2.571584 1.073930 2.128271 6 7 8 9 10 6 C 0.000000 7 H 2.571931 0.000000 8 H 3.339459 2.425857 0.000000 9 H 2.106799 3.726306 3.135990 0.000000 10 H 1.074214 2.977452 4.020779 3.048073 0.000000 11 H 1.073923 2.551211 3.726306 2.425857 1.808724 12 H 2.418205 1.808724 3.048073 4.020779 2.192582 13 H 4.106412 4.247741 2.426034 3.726420 4.443679 14 H 3.467878 3.761916 3.048077 4.020591 3.371646 15 H 2.708034 4.443478 4.020591 3.048077 2.561574 16 H 3.376553 4.954995 3.726420 2.426034 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977452 0.000000 13 H 4.954995 3.761987 0.000000 14 H 4.443478 2.561574 1.808666 0.000000 15 H 3.761916 3.371646 2.977206 2.192091 0.000000 16 H 4.247741 4.443679 2.551210 2.977206 1.808666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178447 1.206252 1.070377 2 6 0 -0.414105 0.000016 1.389694 3 6 0 0.178447 -1.206276 1.070025 4 6 0 0.178447 -1.206276 -1.070025 5 6 0 -0.414105 0.000016 -1.389694 6 6 0 0.178447 1.206252 -1.070377 7 1 0 -0.340438 2.123831 1.275606 8 1 0 -1.475620 0.000001 1.567995 9 1 0 -1.475620 0.000001 -1.567995 10 1 0 1.249755 1.280850 -1.096291 11 1 0 -0.340438 2.123831 -1.275606 12 1 0 1.249755 1.280850 1.096291 13 1 0 -0.340214 -2.123910 1.275605 14 1 0 1.249776 -1.280723 1.096045 15 1 0 1.249776 -1.280723 -1.096045 16 1 0 -0.340214 -2.123910 -1.275605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353183 3.7581366 2.3802019 ********************************************************************** 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 -- -11.16950 -11.16894 -11.16861 -11.16833 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52299 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31331 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17057 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38688 Alpha virt. eigenvalues -- 0.38929 0.42539 0.43030 0.48116 0.53559 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87170 0.96820 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00483 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09459 1.12962 1.16197 1.18648 Alpha virt. eigenvalues -- 1.25689 1.25811 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37381 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43867 1.46722 1.47407 1.61226 1.78583 Alpha virt. eigenvalues -- 1.84897 1.86641 1.97375 2.11120 2.63437 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342000 0.439419 -0.105887 -0.020031 -0.032948 0.080939 2 C 0.439419 5.282053 0.439054 -0.032991 -0.086032 -0.032948 3 C -0.105887 0.439054 5.342123 0.081387 -0.032991 -0.020031 4 C -0.020031 -0.032991 0.081387 5.342123 0.439054 -0.105887 5 C -0.032948 -0.086032 -0.032991 0.439054 5.282053 0.439419 6 C 0.080939 -0.032948 -0.020031 -0.105887 0.439419 5.342000 7 H 0.392458 -0.044242 0.003247 0.000121 0.000418 -0.009486 8 H -0.043397 0.407760 -0.043397 0.000471 -0.000298 0.000472 9 H 0.000472 -0.000298 0.000471 -0.043397 0.407760 -0.043397 10 H -0.016243 -0.000078 0.000331 0.000917 -0.054296 0.395242 11 H -0.009486 0.000418 0.000121 0.003247 -0.044242 0.392458 12 H 0.395242 -0.054296 0.000917 0.000331 -0.000078 -0.016243 13 H 0.003247 -0.044221 0.392446 -0.009517 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016288 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016288 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009517 0.392446 -0.044221 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043397 0.000472 -0.016243 -0.009486 0.395242 2 C -0.044242 0.407760 -0.000298 -0.000078 0.000418 -0.054296 3 C 0.003247 -0.043397 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043397 0.000917 0.003247 0.000331 5 C 0.000418 -0.000298 0.407760 -0.054296 -0.044242 -0.000078 6 C -0.009486 0.000472 -0.043397 0.395242 0.392458 -0.016243 7 H 0.468325 -0.002363 -0.000007 0.000225 -0.000080 -0.023467 8 H -0.002363 0.469532 0.000041 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000041 0.469532 0.002369 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477300 -0.023467 -0.001571 11 H -0.000080 -0.000007 -0.002363 -0.023467 0.468325 0.000225 12 H -0.023467 0.002369 -0.000006 -0.001571 0.000225 0.477300 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044221 -0.054301 -0.000075 0.000419 3 C 0.392446 0.395222 -0.016288 -0.009517 4 C -0.009517 -0.016288 0.395222 0.392446 5 C 0.000419 -0.000075 -0.054301 -0.044221 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468339 -0.023466 0.000227 -0.000080 14 H -0.023466 0.477353 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477353 -0.023466 16 H -0.000080 0.000227 -0.023466 0.468339 Mulliken charges: 1 1 C -0.427159 2 C -0.219641 3 C -0.427209 4 C -0.427209 5 C -0.219641 6 C -0.427159 7 H 0.214944 8 H 0.208830 9 H 0.208830 10 H 0.217639 11 H 0.214944 12 H 0.217639 13 H 0.214947 14 H 0.217649 15 H 0.217649 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005424 2 C -0.010811 3 C 0.005387 4 C 0.005387 5 C -0.010811 6 C 0.005424 Electronic spatial extent (au): = 587.8032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7162 ZZ= -44.8236 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7538 YY= 3.1768 ZZ= -5.9306 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4133 YYY= 0.0028 ZZZ= 0.0000 XYY= -1.4221 XXY= 0.0019 XXZ= 0.0000 XZZ= -2.2570 YZZ= -0.0034 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1447 YYYY= -307.7254 ZZZZ= -435.2152 XXXY= 0.0034 XXXZ= 0.0000 YYYX= 0.0018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2216 XXZZ= -75.9863 YYZZ= -116.5101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305626761D+02 E-N=-9.960072512976D+02 KE= 2.312136996041D+02 Symmetry A' KE= 1.154366069921D+02 Symmetry A" KE= 1.157770926119D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RHF|3-21G|C6H10|KL1111|18-Mar-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |e_boat_ts_reactant_QST2_opt+freq||0,1|C,-5.5080478287,1.7269930745,0. 0858466421|C,-6.2603215417,2.8835814336,0.0189545352|C,-5.7260829118,4 .0705345011,-0.4438395756|C,-4.2268986664,4.538874404,1.0097487371|C,- 4.3132575102,3.4918374116,1.9068008949|C,-4.008370268,2.1954870873,1.5 399132663|H,-5.9360938821,0.8387250475,0.5113675209|H,-7.1366305523,2. 9426818339,0.6412053255|H,-4.9397536179,3.6289784871,2.7712668212|H,-3 .2251347105,2.029683946,0.8236819445|H,-4.1488761483,1.3970456024,2.24 42291207|H,-4.7611193366,1.5498477332,-0.6655875082|H,-6.3202632082,4. 9648442449,-0.4218295199|H,-4.9926996056,4.0381423078,-1.228099518|H,- 3.4570588666,4.5178710914,0.2608365065|H,-4.5330463589,5.5231645235,1. 3110312223||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=9. 328e-009|RMSF=6.873e-005|Dipole=0.0439655,-0.0057662,-0.0434868|Quadru pole=-1.118606,2.0349513,-0.9163453,-1.017733,-3.0659492,-1.026635|PG= CS [X(C6H10)]||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 18 15:05:36 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" -------------------------------- e_boat_ts_reactant_QST2_opt+freq -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.5080478287,1.7269930745,0.0858466421 C,0,-6.2603215417,2.8835814336,0.0189545352 C,0,-5.7260829118,4.0705345011,-0.4438395756 C,0,-4.2268986664,4.538874404,1.0097487371 C,0,-4.3132575102,3.4918374116,1.9068008949 C,0,-4.008370268,2.1954870873,1.5399132663 H,0,-5.9360938821,0.8387250475,0.5113675209 H,0,-7.1366305523,2.9426818339,0.6412053255 H,0,-4.9397536179,3.6289784871,2.7712668212 H,0,-3.2251347105,2.029683946,0.8236819445 H,0,-4.1488761483,1.3970456024,2.2442291207 H,0,-4.7611193366,1.5498477332,-0.6655875082 H,0,-6.3202632082,4.9648442449,-0.4218295199 H,0,-4.9926996056,4.0381423078,-1.228099518 H,0,-3.4570588666,4.5178710914,0.2608365065 H,0,-4.5330463589,5.5231645235,1.3110312223 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3657 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.648 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8733 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0171 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3823 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7031 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6696 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4741 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4725 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3794 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6477 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8607 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0361 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.388 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6957 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3794 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.388 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0361 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8607 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6477 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6957 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6696 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4725 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4741 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3657 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3823 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0171 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8733 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.648 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7031 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7844 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9193 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9614 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2577 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3838 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9125 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1454 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3499 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5047 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1454 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5047 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7913 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0015 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3877 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9127 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2975 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9083 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1362 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3631 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3631 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5007 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1362 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5007 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7913 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9127 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3877 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9083 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0015 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2975 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7844 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3838 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9614 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9193 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9125 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2577 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 -5.508048 1.726993 0.085847 2 6 0 -6.260322 2.883581 0.018955 3 6 0 -5.726083 4.070535 -0.443840 4 6 0 -4.226899 4.538874 1.009749 5 6 0 -4.313258 3.491837 1.906801 6 6 0 -4.008370 2.195487 1.539913 7 1 0 -5.936094 0.838725 0.511368 8 1 0 -7.136631 2.942682 0.641205 9 1 0 -4.939754 3.628978 2.771267 10 1 0 -3.225135 2.029684 0.823682 11 1 0 -4.148876 1.397046 2.244229 12 1 0 -4.761119 1.549848 -0.665588 13 1 0 -6.320263 4.964844 -0.421830 14 1 0 -4.992700 4.038142 -1.228100 15 1 0 -3.457059 4.517871 0.260837 16 1 0 -4.533046 5.523165 1.311031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.412528 1.381465 0.000000 4 C 3.225153 2.802941 2.140050 0.000000 5 C 2.803226 2.779388 2.802941 1.381465 0.000000 6 C 2.140754 2.803226 3.225153 2.412528 1.381335 7 H 1.073923 2.128152 3.376554 4.106195 3.408788 8 H 2.106799 1.076386 2.106898 3.339191 3.142410 9 H 3.339459 3.142410 3.339191 2.106898 1.076386 10 H 2.418205 3.254088 3.467913 2.708171 2.120153 11 H 2.571931 3.408788 4.106195 3.376554 2.128152 12 H 1.074214 2.120153 2.708171 3.467913 3.254088 13 H 3.376553 2.128271 1.073930 2.571584 3.408862 14 H 2.708034 2.120146 1.074227 2.417674 3.253873 15 H 3.467878 3.253873 2.417674 1.074227 2.120146 16 H 4.106412 3.408862 2.571584 1.073930 2.128271 6 7 8 9 10 6 C 0.000000 7 H 2.571931 0.000000 8 H 3.339459 2.425857 0.000000 9 H 2.106799 3.726306 3.135990 0.000000 10 H 1.074214 2.977452 4.020779 3.048073 0.000000 11 H 1.073923 2.551211 3.726306 2.425857 1.808724 12 H 2.418205 1.808724 3.048073 4.020779 2.192582 13 H 4.106412 4.247741 2.426034 3.726420 4.443679 14 H 3.467878 3.761916 3.048077 4.020591 3.371646 15 H 2.708034 4.443478 4.020591 3.048077 2.561574 16 H 3.376553 4.954995 3.726420 2.426034 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977452 0.000000 13 H 4.954995 3.761987 0.000000 14 H 4.443478 2.561574 1.808666 0.000000 15 H 3.761916 3.371646 2.977206 2.192091 0.000000 16 H 4.247741 4.443679 2.551210 2.977206 1.808666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178447 1.206252 1.070377 2 6 0 -0.414105 0.000016 1.389694 3 6 0 0.178447 -1.206276 1.070025 4 6 0 0.178447 -1.206276 -1.070025 5 6 0 -0.414105 0.000016 -1.389694 6 6 0 0.178447 1.206252 -1.070377 7 1 0 -0.340438 2.123831 1.275606 8 1 0 -1.475620 0.000001 1.567995 9 1 0 -1.475620 0.000001 -1.567995 10 1 0 1.249755 1.280850 -1.096291 11 1 0 -0.340438 2.123831 -1.275606 12 1 0 1.249755 1.280850 1.096291 13 1 0 -0.340214 -2.123910 1.275605 14 1 0 1.249776 -1.280723 1.096045 15 1 0 1.249776 -1.280723 -1.096045 16 1 0 -0.340214 -2.123910 -1.275605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353183 3.7581366 2.3802019 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305626761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_boat_ts_reactant_QST2_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802023 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.28D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.25D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D-12 5.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-13 1.75D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.13D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.87D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-13 8.08D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16950 -11.16894 -11.16861 -11.16833 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52299 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31331 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17057 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38688 Alpha virt. eigenvalues -- 0.38929 0.42539 0.43030 0.48116 0.53559 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87170 0.96820 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00483 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09459 1.12962 1.16197 1.18648 Alpha virt. eigenvalues -- 1.25689 1.25811 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37381 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43867 1.46722 1.47407 1.61226 1.78583 Alpha virt. eigenvalues -- 1.84897 1.86641 1.97375 2.11120 2.63437 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342000 0.439419 -0.105887 -0.020031 -0.032948 0.080939 2 C 0.439419 5.282053 0.439054 -0.032991 -0.086032 -0.032948 3 C -0.105887 0.439054 5.342123 0.081387 -0.032991 -0.020031 4 C -0.020031 -0.032991 0.081387 5.342123 0.439054 -0.105887 5 C -0.032948 -0.086032 -0.032991 0.439054 5.282053 0.439419 6 C 0.080939 -0.032948 -0.020031 -0.105887 0.439419 5.342000 7 H 0.392458 -0.044242 0.003247 0.000121 0.000418 -0.009486 8 H -0.043397 0.407760 -0.043397 0.000471 -0.000298 0.000472 9 H 0.000472 -0.000298 0.000471 -0.043397 0.407760 -0.043397 10 H -0.016243 -0.000078 0.000331 0.000917 -0.054296 0.395242 11 H -0.009486 0.000418 0.000121 0.003247 -0.044242 0.392458 12 H 0.395242 -0.054296 0.000917 0.000331 -0.000078 -0.016243 13 H 0.003247 -0.044221 0.392446 -0.009517 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016288 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016288 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009517 0.392446 -0.044221 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043397 0.000472 -0.016243 -0.009486 0.395242 2 C -0.044242 0.407760 -0.000298 -0.000078 0.000418 -0.054296 3 C 0.003247 -0.043397 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043397 0.000917 0.003247 0.000331 5 C 0.000418 -0.000298 0.407760 -0.054296 -0.044242 -0.000078 6 C -0.009486 0.000472 -0.043397 0.395242 0.392458 -0.016243 7 H 0.468325 -0.002363 -0.000007 0.000225 -0.000080 -0.023467 8 H -0.002363 0.469532 0.000041 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000041 0.469532 0.002369 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477300 -0.023467 -0.001571 11 H -0.000080 -0.000007 -0.002363 -0.023467 0.468325 0.000225 12 H -0.023467 0.002369 -0.000006 -0.001571 0.000225 0.477300 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044221 -0.054301 -0.000075 0.000419 3 C 0.392446 0.395222 -0.016288 -0.009517 4 C -0.009517 -0.016288 0.395222 0.392446 5 C 0.000419 -0.000075 -0.054301 -0.044221 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468339 -0.023466 0.000227 -0.000080 14 H -0.023466 0.477353 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477353 -0.023466 16 H -0.000080 0.000227 -0.023466 0.468339 Mulliken charges: 1 1 C -0.427159 2 C -0.219641 3 C -0.427209 4 C -0.427209 5 C -0.219641 6 C -0.427159 7 H 0.214944 8 H 0.208830 9 H 0.208830 10 H 0.217639 11 H 0.214944 12 H 0.217639 13 H 0.214947 14 H 0.217649 15 H 0.217649 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005424 2 C -0.010811 3 C 0.005387 4 C 0.005387 5 C -0.010811 6 C 0.005424 APT charges: 1 1 C 0.064061 2 C -0.168511 3 C 0.064234 4 C 0.064234 5 C -0.168511 6 C 0.064061 7 H 0.004958 8 H 0.022926 9 H 0.022926 10 H 0.003782 11 H 0.004958 12 H 0.003782 13 H 0.004850 14 H 0.003701 15 H 0.003701 16 H 0.004850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072800 2 C -0.145585 3 C 0.072785 4 C 0.072785 5 C -0.145585 6 C 0.072800 Electronic spatial extent (au): = 587.8032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7162 ZZ= -44.8236 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7538 YY= 3.1768 ZZ= -5.9306 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4133 YYY= 0.0028 ZZZ= 0.0000 XYY= -1.4221 XXY= 0.0019 XXZ= 0.0000 XZZ= -2.2570 YZZ= -0.0034 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1447 YYYY= -307.7254 ZZZZ= -435.2152 XXXY= 0.0034 XXXZ= 0.0000 YYYX= 0.0018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2216 XXZZ= -75.9863 YYZZ= -116.5101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305626761D+02 E-N=-9.960072512445D+02 KE= 2.312136995829D+02 Symmetry A' KE= 1.154366069813D+02 Symmetry A" KE= 1.157770926015D+02 Exact polarizability: 50.331 0.008 74.245 0.000 0.000 63.761 Approx polarizability: 47.590 0.012 74.168 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9087 -4.6502 -0.0012 -0.0011 -0.0007 2.3117 Low frequencies --- 2.8643 155.1834 382.0221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3263869 1.1495671 6.2289862 Diagonal vibrational hyperpolarizability: -0.5422984 -0.0870737 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.9087 155.1832 382.0221 Red. masses -- 8.4443 2.2251 5.3997 Frc consts -- 3.5098 0.0316 0.4643 IR Inten -- 1.5814 0.0000 0.0610 Raman Activ -- 27.0480 0.1950 42.4297 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1710 441.8623 459.3431 Red. masses -- 4.5454 2.1409 2.1539 Frc consts -- 0.4182 0.2463 0.2678 IR Inten -- 0.0001 12.1121 0.0038 Raman Activ -- 21.1196 18.2360 1.8085 Depolar (P) -- 0.7500 0.7500 0.1136 Depolar (U) -- 0.8571 0.8571 0.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8932 494.2517 858.5966 Red. masses -- 1.7179 1.8140 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8317 0.0415 0.1291 Raman Activ -- 0.6208 8.2025 5.1494 Depolar (P) -- 0.7500 0.1973 0.7312 Depolar (U) -- 0.8571 0.3296 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.09 0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 -0.02 -0.09 -0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.01 0.08 -0.22 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.01 0.08 0.22 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.12 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.12 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1471 872.2264 886.2334 Red. masses -- 1.2609 1.4576 1.0876 Frc consts -- 0.5560 0.6534 0.5033 IR Inten -- 15.5645 71.4923 7.5742 Raman Activ -- 1.1196 6.2521 0.6479 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 13 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.01 0.18 -0.18 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.01 0.18 0.18 16 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1711 1085.0725 1106.0088 Red. masses -- 1.2291 1.0425 1.8259 Frc consts -- 0.6972 0.7232 1.3160 IR Inten -- 0.0001 0.0001 2.6346 Raman Activ -- 0.7708 3.8104 7.0431 Depolar (P) -- 0.7500 0.7500 0.0516 Depolar (U) -- 0.8571 0.8571 0.0982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.15 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.15 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.15 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.15 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.1794 1131.2307 1160.5430 Red. masses -- 1.0767 1.9124 1.2583 Frc consts -- 0.7946 1.4419 0.9985 IR Inten -- 0.2055 26.5172 0.1514 Raman Activ -- 0.0001 0.1111 19.3628 Depolar (P) -- 0.4268 0.7500 0.3174 Depolar (U) -- 0.5983 0.8571 0.4818 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5512 1188.0869 1197.8867 Red. masses -- 1.2208 1.2204 1.2365 Frc consts -- 0.9721 1.0149 1.0454 IR Inten -- 31.4943 0.0000 0.0021 Raman Activ -- 2.9906 5.5026 6.9261 Depolar (P) -- 0.7500 0.1522 0.7500 Depolar (U) -- 0.8571 0.2642 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.37 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.37 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2073 1396.3819 1403.1198 Red. masses -- 1.2711 1.4485 2.0925 Frc consts -- 1.1114 1.6641 2.4272 IR Inten -- 20.4045 3.4898 2.1117 Raman Activ -- 3.2237 7.0374 2.5984 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 0.07 0.41 -0.06 13 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6692 1423.4427 1582.9910 Red. masses -- 1.8761 1.3465 1.3354 Frc consts -- 2.2215 1.6074 1.9716 IR Inten -- 0.1057 0.0000 10.4314 Raman Activ -- 9.9472 8.9203 0.0181 Depolar (P) -- 0.0502 0.7500 0.7477 Depolar (U) -- 0.0956 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.03 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.03 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7101 1671.4313 1687.0122 Red. masses -- 1.1982 1.2694 1.4910 Frc consts -- 1.8066 2.0895 2.5002 IR Inten -- 0.0000 0.5728 0.4747 Raman Activ -- 9.3547 3.5295 22.7857 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.01 0.06 0.02 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.03 0.09 -0.01 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.03 0.09 0.01 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.01 0.06 -0.02 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.18 -0.04 -0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.01 0.24 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.01 0.24 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.04 -0.25 0.08 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.18 -0.04 0.06 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.04 -0.25 -0.08 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.34 -0.11 0.06 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.07 -0.41 0.11 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.07 -0.41 -0.11 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.34 -0.11 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1448 1747.6230 3301.9760 Red. masses -- 1.2515 2.8568 1.0714 Frc consts -- 2.0989 5.1407 6.8827 IR Inten -- 8.0433 0.0000 0.5040 Raman Activ -- 11.1519 22.4744 20.9145 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.03 0.12 -0.02 0.00 0.02 0.00 2 6 0.02 0.02 -0.02 0.00 -0.22 0.00 0.05 0.00 -0.01 3 6 -0.03 0.04 0.01 -0.03 0.12 0.02 0.01 -0.02 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.12 0.02 -0.01 0.02 0.00 5 6 0.02 0.02 0.02 0.00 0.22 0.00 -0.05 0.00 -0.01 6 6 -0.04 -0.07 0.00 -0.03 -0.12 -0.02 0.00 -0.02 0.00 7 1 0.38 0.17 0.00 -0.20 0.00 -0.01 0.12 -0.21 -0.04 8 1 0.03 -0.05 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 9 1 0.03 -0.05 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 10 1 -0.07 0.38 -0.08 -0.08 0.30 -0.01 0.17 0.01 0.00 11 1 0.38 0.17 0.00 0.20 0.00 -0.01 -0.12 0.21 -0.04 12 1 -0.07 0.38 0.08 0.08 -0.30 -0.01 -0.17 -0.01 0.00 13 1 0.27 -0.14 -0.03 0.20 0.00 0.01 0.13 0.22 -0.05 14 1 -0.05 -0.24 0.04 -0.07 -0.30 0.01 -0.19 0.01 0.00 15 1 -0.05 -0.24 -0.04 0.07 0.30 0.01 0.19 -0.01 0.00 16 1 0.27 -0.14 0.03 -0.20 0.00 0.01 -0.13 -0.22 -0.05 34 35 36 A" A' A" Frequencies -- 3303.0190 3307.2125 3309.0707 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8069 6.9705 6.9347 IR Inten -- 0.0052 27.3631 30.9929 Raman Activ -- 26.9181 77.8659 2.0102 Depolar (P) -- 0.7500 0.6980 0.7500 Depolar (U) -- 0.8571 0.8222 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.26 -0.05 -0.09 0.15 0.03 0.10 -0.17 -0.03 8 1 -0.02 0.00 0.00 0.64 0.00 -0.11 0.40 0.00 -0.07 9 1 0.02 0.00 0.00 0.64 0.00 0.11 -0.40 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 11 1 -0.16 0.26 -0.05 -0.09 0.15 -0.03 -0.10 0.17 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 13 1 -0.15 -0.26 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.15 0.26 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.6323 3324.7592 3379.9590 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9318 7.5055 IR Inten -- 30.9531 1.1212 0.0004 Raman Activ -- 0.3019 361.5814 23.3460 Depolar (P) -- 0.6901 0.0784 0.7500 Depolar (U) -- 0.8166 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.33 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.30 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.33 0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.03 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.37 -0.02 0.00 0.36 -0.02 0.00 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 0.00 -0.31 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3384.0490 3397.0215 3403.8387 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5220 7.5740 7.6039 IR Inten -- 1.5593 12.5453 40.0234 Raman Activ -- 36.0353 92.0512 97.6483 Depolar (P) -- 0.7500 0.7500 0.6052 Depolar (U) -- 0.8571 0.8571 0.7541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.32 -0.07 -0.17 -0.32 0.07 -0.17 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.32 -0.07 -0.17 -0.32 -0.07 -0.17 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93044 480.22236 758.23031 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18036 0.11423 Rotational constants (GHZ): 4.53532 3.75814 2.38020 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.8 (Joules/Mol) 95.30230 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.27 549.64 568.56 635.74 660.89 (Kelvin) 661.68 711.12 1235.33 1244.75 1254.94 1275.09 1411.68 1561.18 1591.30 1610.25 1627.59 1669.76 1672.65 1709.39 1723.49 1752.73 2009.08 2018.77 2039.71 2048.01 2277.57 2301.62 2404.81 2427.23 2427.42 2514.44 4750.80 4752.30 4758.34 4761.01 4773.33 4783.58 4863.00 4868.89 4887.55 4897.36 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257680D-56 -56.588920 -130.300803 Total V=0 0.185383D+14 13.268071 30.550862 Vib (Bot) 0.647010D-69 -69.189089 -159.313764 Vib (Bot) 1 0.130466D+01 0.115496 0.265940 Vib (Bot) 2 0.472616D+00 -0.325492 -0.749473 Vib (Bot) 3 0.452625D+00 -0.344262 -0.792692 Vib (Bot) 4 0.390653D+00 -0.408209 -0.939937 Vib (Bot) 5 0.370487D+00 -0.431228 -0.992938 Vib (Bot) 6 0.369875D+00 -0.431945 -0.994589 Vib (Bot) 7 0.334222D+00 -0.475965 -1.095950 Vib (V=0) 0.465481D+01 0.667902 1.537900 Vib (V=0) 1 0.189719D+01 0.278110 0.640372 Vib (V=0) 2 0.118802D+01 0.074822 0.172284 Vib (V=0) 3 0.117444D+01 0.069831 0.160791 Vib (V=0) 4 0.113452D+01 0.054810 0.126205 Vib (V=0) 5 0.112230D+01 0.050110 0.115382 Vib (V=0) 6 0.112194D+01 0.049969 0.115058 Vib (V=0) 7 0.110142D+01 0.041952 0.096599 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136261D+06 5.134372 11.822328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079965 0.000004579 0.000090365 2 6 -0.000032635 -0.000100504 -0.000184936 3 6 0.000060197 0.000102725 0.000143294 4 6 -0.000166750 0.000031827 -0.000076750 5 6 0.000206208 -0.000025891 0.000046643 6 6 -0.000088879 0.000001794 0.000081722 7 1 -0.000026385 -0.000017970 -0.000061570 8 1 0.000076082 0.000019152 0.000053895 9 1 -0.000055754 -0.000022033 -0.000073932 10 1 -0.000002431 0.000004060 -0.000015255 11 1 0.000063615 0.000010146 0.000025692 12 1 0.000013228 0.000008952 -0.000000073 13 1 -0.000029450 -0.000019284 -0.000052072 14 1 -0.000013259 -0.000007705 -0.000020112 15 1 0.000021257 0.000003077 0.000013355 16 1 0.000054923 0.000007074 0.000029735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206208 RMS 0.000068730 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081700 RMS 0.000027578 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 --- -0.07799 0.00294 0.00918 0.01562 0.01653 Eigenvalues --- 0.01701 0.03080 0.03119 0.03764 0.03993 Eigenvalues --- 0.04919 0.04995 0.05482 0.05884 0.06441 Eigenvalues --- 0.06456 0.06619 0.06643 0.06913 0.07535 Eigenvalues --- 0.08521 0.08736 0.10150 0.13073 0.13199 Eigenvalues --- 0.14248 0.16299 0.22102 0.38561 0.38609 Eigenvalues --- 0.38961 0.39094 0.39281 0.39614 0.39770 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48030 Eigenvalues --- 0.48509 0.57795 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55523 0.55498 0.15001 0.15001 -0.14989 R13 D21 D34 D41 D6 1 -0.14989 0.11755 -0.11755 -0.11751 0.11751 Angle between quadratic step and forces= 56.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041493 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 -0.00003 0.00000 0.00021 0.00021 2.61055 R2 4.04544 0.00007 0.00000 -0.00146 -0.00146 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R5 2.61059 0.00004 0.00000 -0.00004 -0.00004 2.61055 R6 2.03407 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R7 4.04411 -0.00003 0.00000 -0.00013 -0.00013 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R10 2.61059 0.00004 0.00000 -0.00004 -0.00004 2.61055 R11 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61035 -0.00003 0.00000 0.00021 0.00021 2.61055 R14 2.03407 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R15 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80407 -0.00001 0.00000 0.00035 0.00035 1.80442 A2 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A3 2.07473 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A4 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A5 1.59492 -0.00001 0.00000 0.00020 0.00020 1.59513 A6 2.00195 0.00000 0.00000 -0.00030 -0.00030 2.00165 A7 2.12354 0.00008 0.00000 0.00025 0.00025 2.12379 A8 2.05031 -0.00005 0.00000 -0.00042 -0.00042 2.04989 A9 2.05028 -0.00004 0.00000 -0.00039 -0.00039 2.04989 A10 1.80431 0.00000 0.00000 0.00011 0.00011 1.80442 A11 2.08825 -0.00001 0.00000 -0.00015 -0.00015 2.08810 A12 2.07451 -0.00001 0.00000 -0.00013 -0.00013 2.07439 A13 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A14 1.59502 0.00001 0.00000 0.00010 0.00010 1.59512 A15 2.00182 0.00000 0.00000 -0.00017 -0.00017 2.00165 A16 1.80431 0.00000 0.00000 0.00011 0.00011 1.80442 A17 1.59502 0.00001 0.00000 0.00010 0.00010 1.59512 A18 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A19 2.07451 -0.00001 0.00000 -0.00013 -0.00013 2.07439 A20 2.08825 -0.00001 0.00000 -0.00015 -0.00015 2.08810 A21 2.00182 0.00000 0.00000 -0.00017 -0.00017 2.00165 A22 2.12354 0.00008 0.00000 0.00025 0.00025 2.12379 A23 2.05028 -0.00004 0.00000 -0.00039 -0.00039 2.04989 A24 2.05031 -0.00005 0.00000 -0.00042 -0.00042 2.04989 A25 1.80407 -0.00001 0.00000 0.00035 0.00035 1.80442 A26 1.59492 -0.00001 0.00000 0.00020 0.00020 1.59513 A27 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A28 2.07473 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A29 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A30 2.00195 0.00000 0.00000 -0.00030 -0.00030 2.00165 D1 1.13070 -0.00003 0.00000 -0.00055 -0.00055 1.13015 D2 -1.63920 0.00000 0.00000 0.00120 0.00120 -1.63801 D3 3.07111 0.00002 0.00000 0.00084 0.00084 3.07194 D4 0.30120 0.00006 0.00000 0.00259 0.00259 0.30379 D5 -0.60011 -0.00001 0.00000 -0.00089 -0.00089 -0.60100 D6 2.91317 0.00003 0.00000 0.00086 0.00086 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09693 0.00001 0.00000 0.00024 0.00024 -2.09669 D9 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D10 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D11 2.01594 0.00000 0.00000 -0.00014 -0.00014 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09693 -0.00001 0.00000 -0.00024 -0.00024 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01594 0.00000 0.00000 0.00014 0.00014 -2.01580 D16 -1.13082 0.00003 0.00000 0.00067 0.00067 -1.13015 D17 -3.07181 -0.00002 0.00000 -0.00014 -0.00014 -3.07194 D18 0.60018 0.00004 0.00000 0.00082 0.00082 0.60100 D19 1.63909 -0.00001 0.00000 -0.00108 -0.00108 1.63801 D20 -0.30190 -0.00006 0.00000 -0.00189 -0.00189 -0.30379 D21 -2.91310 0.00000 0.00000 -0.00094 -0.00094 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D24 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D25 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D26 -2.01587 0.00000 0.00000 0.00007 0.00007 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 0.00008 0.00008 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01587 0.00000 0.00000 -0.00007 -0.00007 2.01580 D31 1.13082 -0.00003 0.00000 -0.00067 -0.00067 1.13015 D32 -1.63909 0.00001 0.00000 0.00108 0.00108 -1.63801 D33 -0.60018 -0.00004 0.00000 -0.00082 -0.00082 -0.60100 D34 2.91310 0.00000 0.00000 0.00094 0.00094 2.91404 D35 3.07181 0.00002 0.00000 0.00014 0.00014 3.07194 D36 0.30190 0.00006 0.00000 0.00189 0.00189 0.30379 D37 -1.13070 0.00003 0.00000 0.00055 0.00055 -1.13015 D38 0.60011 0.00001 0.00000 0.00089 0.00089 0.60100 D39 -3.07111 -0.00002 0.00000 -0.00084 -0.00084 -3.07194 D40 1.63920 0.00000 0.00000 -0.00120 -0.00120 1.63801 D41 -2.91317 -0.00003 0.00000 -0.00086 -0.00086 -2.91403 D42 -0.30120 -0.00006 0.00000 -0.00259 -0.00259 -0.30379 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-4.676287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1408 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3657 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.648 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8733 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0171 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3823 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7031 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6696 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4741 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4725 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3794 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6477 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8607 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0361 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.388 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6957 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3794 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.388 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0361 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8607 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6477 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6957 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6696 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4725 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4741 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3657 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3823 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0171 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8733 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.648 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7031 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7844 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9193 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9614 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2577 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3838 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9125 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1454 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3499 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3499 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5047 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1454 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5047 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7913 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0015 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3877 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9127 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2975 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.9083 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1362 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3631 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3631 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5007 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1362 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5007 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7913 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9127 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3877 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9083 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0015 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2975 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7844 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3838 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9614 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9193 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9125 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2577 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C6H10|KL1111|18-Mar-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||e_ boat_ts_reactant_QST2_opt+freq||0,1|C,-5.5080478287,1.7269930745,0.085 8466421|C,-6.2603215417,2.8835814336,0.0189545352|C,-5.7260829118,4.07 05345011,-0.4438395756|C,-4.2268986664,4.538874404,1.0097487371|C,-4.3 132575102,3.4918374116,1.9068008949|C,-4.008370268,2.1954870873,1.5399 132663|H,-5.9360938821,0.8387250475,0.5113675209|H,-7.1366305523,2.942 6818339,0.6412053255|H,-4.9397536179,3.6289784871,2.7712668212|H,-3.22 51347105,2.029683946,0.8236819445|H,-4.1488761483,1.3970456024,2.24422 91207|H,-4.7611193366,1.5498477332,-0.6655875082|H,-6.3202632082,4.964 8442449,-0.4218295199|H,-4.9926996056,4.0381423078,-1.228099518|H,-3.4 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 18 15:05:44 2015.