Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1272. 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 27-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- JS_anti_react_qst2_OPTFREQ -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3339 -1.86569 -1.7611 C 0.4016 -0.95419 -1.48135 C 0.5594 0.17858 -0.50435 C -0.5594 -0.17858 0.50435 C -1.09472 -1.43187 -0.13228 C -1.09573 -2.64131 0.42943 H -0.12829 -0.2922 1.50773 H -1.25861 0.66868 0.55571 H 1.523 0.23495 0.01894 H 0.35637 1.18424 -0.90034 H -1.49175 -3.51276 -0.08532 H -0.56831 -1.01967 -1.97849 H 2.31477 -1.84278 -1.2897 H -1.49789 -1.31642 -1.14039 H 1.15736 -2.66708 -2.47373 H -0.7031 -2.80618 1.43118 --------------- JS_boat_OPTFREQ --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1175 0.03225 0.3259 C -0.26752 -1.32596 -0.30286 C -0.02018 -2.48734 0.30401 C 1.7758 -1.65485 -1.93955 C 0.8435 -0.74335 -1.6598 C 1.0013 0.38941 -0.6828 H 2.75667 -1.63194 -1.46815 H 1.59926 -2.45624 -2.65218 H 0.30962 -2.53139 1.34042 H -0.141 -3.43896 -0.20692 H 0.79827 1.39508 -1.0788 H -0.59472 -1.33251 -1.34453 H 0.31361 -0.08137 1.32927 H -0.12641 -0.80883 -2.15694 H -0.81671 0.87952 0.37726 H 1.9649 0.44578 -0.15952 Iteration 1 RMS(Cart)= 0.09204391 RMS(Int)= 0.62342421 Iteration 2 RMS(Cart)= 0.05043616 RMS(Int)= 0.62043223 Iteration 3 RMS(Cart)= 0.04625083 RMS(Int)= 0.62073311 Iteration 4 RMS(Cart)= 0.04122768 RMS(Int)= 0.62390045 Iteration 5 RMS(Cart)= 0.03663078 RMS(Int)= 0.62919312 Iteration 6 RMS(Cart)= 0.03165885 RMS(Int)= 0.63580340 Iteration 7 RMS(Cart)= 0.02343740 RMS(Int)= 0.64039439 Iteration 8 RMS(Cart)= 0.02261716 RMS(Int)= 0.64306981 Iteration 9 RMS(Cart)= 0.00195839 RMS(Int)= 0.64418653 Iteration 10 RMS(Cart)= 0.00071276 RMS(Int)= 0.64461090 Iteration 11 RMS(Cart)= 0.00028617 RMS(Int)= 0.64477203 Iteration 12 RMS(Cart)= 0.00011826 RMS(Int)= 0.64483344 Iteration 13 RMS(Cart)= 0.00005086 RMS(Int)= 0.64485698 Iteration 14 RMS(Cart)= 0.00002278 RMS(Int)= 0.64486607 Iteration 15 RMS(Cart)= 0.00001058 RMS(Int)= 0.64486962 Iteration 16 RMS(Cart)= 0.00000505 RMS(Int)= 0.64487101 Iteration 17 RMS(Cart)= 0.00000246 RMS(Int)= 0.64487157 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.64487180 Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.64487189 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.64487193 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.64487195 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.64487196 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.64487196 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64487196 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64487196 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64487196 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64487196 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64487196 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6802 0.1613 0.1602 0.9935 2 6.3533 4.6723 -1.7139 -1.6809 0.9808 3 2.0570 2.0659 0.0089 0.0089 4 2.0538 2.0660 0.0122 0.0122 1.0000 5 2.8425 2.6853 -0.1613 -0.1572 0.9747 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.2577 1.3643 1.3321 0.9764 8 2.0749 2.0659 -0.0089 -0.0089 9 2.0782 2.0660 -0.0122 -0.0122 1.0000 10 2.8425 2.6849 -0.1613 -0.1576 0.9770 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6681 0.1613 0.1482 0.9188 14 2.0633 2.0633 0.0000 0.0000 15 2.0538 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 1.0653 1.3349 0.2568 0.2696 1.0500 18 2.1232 2.0345 -0.1093 -0.0887 0.8118 19 2.1270 2.2376 0.0768 0.1106 1.4388 20 1.9540 1.9216 -0.0205 -0.0324 1.5818 21 1.7110 1.7195 0.0886 0.0085 0.0963 22 2.0329 1.9803 -0.0857 -0.0526 0.6139 23 2.1867 2.1965 0.0000 0.0098 24 2.0766 2.0441 -0.0284 -0.0325 1.1453 25 2.0198 2.0426 0.0284 0.0228 0.8016 26 1.7453 1.4195 -0.3332 -0.3258 0.9780 27 2.0267 2.0735 0.0483 0.0468 0.9695 28 2.0213 2.1447 0.0529 0.1234 2.3341 29 1.9130 2.0327 0.1161 0.1197 1.0307 30 1.8883 1.7784 -0.1798 -0.1099 0.6109 31 1.8616 1.9259 0.0857 0.0643 0.7510 32 1.7453 1.4640 -0.2858 -0.2813 0.9843 33 1.9130 1.8437 -0.0592 -0.0693 1.1711 34 1.8883 1.9153 -0.0637 0.0270 -0.4242 35 2.0267 2.1044 0.0483 0.0776 1.6089 36 2.0213 2.1042 0.0529 0.0829 1.5675 37 1.8616 1.9356 0.0857 0.0740 0.8640 38 2.1867 2.1721 0.0000 -0.0146 39 2.0198 2.0545 0.0284 0.0347 1.2210 40 2.0766 2.0565 -0.0284 -0.0201 0.7086 41 1.0653 1.3878 0.3400 0.3225 0.9486 42 1.7110 1.7041 0.0886 -0.0069 -0.0773 43 1.9540 1.9391 -0.0205 -0.0149 0.7258 44 2.1270 2.1389 -0.0529 0.0118 -0.2240 45 2.1232 2.1025 -0.0483 -0.0208 0.4301 46 2.0329 1.9892 -0.0857 -0.0437 0.5106 47 1.7199 1.8798 0.1530 0.1599 1.0455 48 -1.4074 -1.2510 0.1528 0.1564 1.0239 49 -0.0125 0.0305 0.0507 0.0430 0.8473 50 -3.1397 -3.1003 0.0505 0.0395 0.7813 51 3.1340 -2.8278 -2.6943 -5.9618 2.2127 52 0.0067 0.3246 0.4470 0.3179 0.7111 53 0.0000 0.0927 0.1045 0.0927 0.8872 54 2.1310 2.2188 0.0998 0.0878 0.8805 55 -2.0082 -1.9802 0.0395 0.0280 0.7090 56 2.0082 2.0771 0.0650 0.0689 1.0606 57 -2.1440 -2.0800 0.0603 0.0641 1.0630 58 0.0000 0.0042 0.0000 0.0042 59 -2.1310 -2.1306 0.0047 0.0004 60 0.0000 -0.0045 0.0000 -0.0045 61 2.1440 2.0797 -0.0603 -0.0643 1.0669 62 -2.0687 -2.0236 0.0528 0.0451 0.8548 63 -0.0132 -0.0077 0.0128 0.0055 0.4306 64 2.1910 2.5385 -2.6625 0.3475 -0.1305 65 1.0590 1.1072 0.0526 0.0482 0.9172 66 3.1145 3.1231 0.0126 0.0086 0.6833 67 -0.9645 -0.6139 0.4789 0.3506 0.7322 68 0.0000 0.0460 0.0211 0.0460 2.1838 69 2.1381 2.1417 -0.0076 0.0036 70 -2.1216 -2.0539 0.0333 0.0676 2.0306 71 -2.1381 -2.0124 0.1193 0.1258 1.0539 72 0.0000 0.0834 0.0906 0.0834 0.9199 73 2.0235 2.1709 0.1316 0.1474 1.1202 74 2.1216 2.1744 0.0814 0.0528 0.6487 75 -2.0235 -2.0131 0.0527 0.0104 0.1975 76 0.0000 0.0744 0.0937 0.0744 0.7946 77 2.0687 1.8219 -0.2430 -0.2468 1.0154 78 -1.0590 -1.3034 -0.2428 -0.2444 1.0064 79 0.0132 -0.0031 -0.0128 -0.0163 1.2730 80 -3.1145 -3.1284 -0.0126 -0.0139 1.1037 81 -2.1910 -2.5530 2.6625 -0.3620 -0.1360 82 0.9645 0.6049 -0.4789 -0.3596 0.7509 83 -1.7199 -1.8880 -0.1744 -0.1682 0.9641 84 -3.1340 2.7821 2.6625 5.9160 2.2220 85 0.0125 0.0042 -0.0128 -0.0082 0.6408 86 1.4074 1.2372 -0.1742 -0.1702 0.9768 87 -0.0067 -0.3759 -0.4789 -0.3691 0.7708 88 3.1397 3.1295 -0.0126 -0.0102 0.8100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4183 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4725 3.362 1.5481 estimate D2E/DX2 ! ! R3 R(1,13) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.421 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,12) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.2531 1.5481 2.992 estimate D2E/DX2 ! ! R8 R(3,9) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,10) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4208 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,7) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4119 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(6,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 76.4849 61.0378 90.4605 estimate D2E/DX2 ! ! A2 A(2,1,13) 116.5693 121.6516 109.1298 estimate D2E/DX2 ! ! A3 A(2,1,15) 128.2049 121.8701 130.6758 estimate D2E/DX2 ! ! A4 A(6,1,13) 110.0972 111.9561 109.6058 estimate D2E/DX2 ! ! A5 A(6,1,15) 98.5208 98.0318 108.1899 estimate D2E/DX2 ! ! A6 A(13,1,15) 113.4644 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.8478 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,12) 117.118 118.9816 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,12) 117.0315 115.7271 118.9816 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.3303 100.0 61.8206 estimate D2E/DX2 ! ! A11 A(2,3,9) 118.8025 116.122 121.6516 estimate D2E/DX2 ! ! A12 A(2,3,10) 122.8822 115.8119 121.8701 estimate D2E/DX2 ! ! A13 A(4,3,9) 116.4628 109.6058 122.9118 estimate D2E/DX2 ! ! A14 A(4,3,10) 101.8953 108.1899 87.5834 estimate D2E/DX2 ! ! A15 A(9,3,10) 110.3464 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 83.8805 100.0 67.2457 estimate D2E/DX2 ! ! A17 A(3,4,7) 105.6367 109.6058 102.8276 estimate D2E/DX2 ! ! A18 A(3,4,8) 109.7371 108.1899 100.895 estimate D2E/DX2 ! ! A19 A(5,4,7) 120.5704 116.122 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,8) 120.5599 115.8119 121.8701 estimate D2E/DX2 ! ! A21 A(7,4,8) 110.9014 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.4513 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.714 115.7271 118.9816 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.8285 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.517 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(1,6,11) 97.6391 98.0318 108.1899 estimate D2E/DX2 ! ! A27 A(1,6,16) 111.1031 111.9561 109.6058 estimate D2E/DX2 ! ! A28 A(5,6,11) 122.5485 121.8701 115.8119 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.4624 121.6516 116.122 estimate D2E/DX2 ! ! A30 A(11,6,16) 113.971 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 107.7059 98.5417 116.0731 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -71.6748 -80.6381 -63.1304 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 1.7482 -0.714 5.0982 estimate D2E/DX2 ! ! D4 D(13,1,2,12) -177.6325 -179.8938 -174.1054 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -162.0219 179.564 -129.1852 estimate D2E/DX2 ! ! D6 D(15,1,2,12) 18.5974 0.3842 51.6113 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 5.3114 0.0 11.9734 estimate D2E/DX2 ! ! D8 D(2,1,6,11) 127.1298 122.0966 133.5293 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -113.4545 -115.0588 -110.5333 estimate D2E/DX2 ! ! D10 D(13,1,6,5) 119.0084 115.0588 122.5067 estimate D2E/DX2 ! ! D11 D(13,1,6,11) -119.1733 -122.8446 -115.9374 estimate D2E/DX2 ! ! D12 D(13,1,6,16) 0.2425 0.0 0.0 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -122.0743 -122.0966 -121.5559 estimate D2E/DX2 ! ! D14 D(15,1,6,11) -0.256 0.0 0.0 estimate D2E/DX2 ! ! D15 D(15,1,6,16) 119.1598 122.8446 115.9374 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -115.9437 -118.5282 -112.4814 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -0.4399 -0.7564 0.714 estimate D2E/DX2 ! ! D18 D(1,2,3,10) 145.4464 125.5338 -179.564 estimate D2E/DX2 ! ! D19 D(12,2,3,4) 63.4375 60.6754 66.6984 estimate D2E/DX2 ! ! D20 D(12,2,3,9) 178.9414 178.4471 179.8938 estimate D2E/DX2 ! ! D21 D(12,2,3,10) -35.1724 -55.2626 -0.3842 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 2.6361 0.0 2.4142 estimate D2E/DX2 ! ! D23 D(2,3,4,7) 122.713 122.5067 121.6302 estimate D2E/DX2 ! ! D24 D(2,3,4,8) -117.6822 -121.5559 -117.7405 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -115.3009 -122.5067 -108.8325 estimate D2E/DX2 ! ! D26 D(9,3,4,7) 4.776 0.0 10.3835 estimate D2E/DX2 ! ! D27 D(9,3,4,8) 124.3808 115.9374 131.0128 estimate D2E/DX2 ! ! D28 D(10,3,4,5) 124.5822 121.5559 130.8864 estimate D2E/DX2 ! ! D29 D(10,3,4,7) -115.3409 -115.9374 -109.8976 estimate D2E/DX2 ! ! D30 D(10,3,4,8) 4.2639 0.0 10.7317 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 104.3875 118.5282 90.6768 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -74.6785 -60.6754 -88.503 estimate D2E/DX2 ! ! D33 D(7,4,5,6) -0.1795 0.7564 -0.714 estimate D2E/DX2 ! ! D34 D(7,4,5,14) -179.2455 -178.4471 -179.8938 estimate D2E/DX2 ! ! D35 D(8,4,5,6) -146.2756 -125.5338 179.564 estimate D2E/DX2 ! ! D36 D(8,4,5,14) 34.6584 55.2626 0.3842 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.1764 -98.5417 -118.5282 estimate D2E/DX2 ! ! D38 D(4,5,6,11) 159.4004 -179.564 125.5338 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 0.2429 0.714 -0.7564 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 70.8886 80.6381 60.6754 estimate D2E/DX2 ! ! D41 D(14,5,6,11) -21.5346 -0.3842 -55.2626 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 179.3079 179.8938 178.4471 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056713 -2.091274 -1.501569 2 6 0 0.350562 -0.869926 -1.355866 3 6 0 0.826419 0.292267 -0.690926 4 6 0 -0.909651 -0.186750 0.662916 5 6 0 -1.066338 -1.313247 -0.188648 6 6 0 -0.697137 -2.631947 0.155210 7 1 0 -0.481329 -0.300514 1.662298 8 1 0 -1.633089 0.632617 0.639574 9 1 0 1.820093 0.268963 -0.235694 10 1 0 0.582665 1.306004 -1.019847 11 1 0 -1.109477 -3.509077 -0.350644 12 1 0 -0.652406 -0.820715 -1.784590 13 1 0 2.043760 -2.144137 -1.034546 14 1 0 -1.487545 -1.144386 -1.181745 15 1 0 0.866162 -2.902178 -2.209661 16 1 0 -0.260793 -2.847968 1.134038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418298 0.000000 3 C 2.528130 1.421013 0.000000 4 C 3.489813 2.475954 2.253061 0.000000 5 C 2.614656 1.888527 2.532289 1.420813 0.000000 6 C 2.472495 2.546711 3.404144 2.506375 1.411919 7 H 3.947461 3.182072 2.756675 1.093237 2.189490 8 H 4.386241 3.189716 2.816957 1.093284 2.189418 9 H 2.784942 2.170570 1.093237 2.909755 3.291972 10 H 3.463853 2.213923 1.093284 2.699447 3.204775 11 H 2.833227 3.179198 4.279451 3.479237 2.202220 12 H 2.148374 1.091866 2.149826 2.541333 1.720743 13 H 1.093237 2.143311 2.745188 3.928789 3.328457 14 H 2.733520 1.866623 2.767545 2.157268 1.091866 15 H 1.093284 2.263815 3.537317 4.333447 3.216170 16 H 3.042176 3.238213 3.791253 2.779399 2.180314 6 7 8 9 10 6 C 0.000000 7 H 2.784505 0.000000 8 H 3.430451 1.800902 0.000000 9 H 3.860638 3.036975 3.580894 0.000000 10 H 4.304197 3.302558 2.848982 1.794876 0.000000 11 H 1.093284 3.839451 4.290494 4.782173 5.147445 12 H 2.654315 3.490117 2.991736 3.114438 2.575494 13 H 3.027539 4.128921 4.902272 2.551714 3.746798 14 H 2.150588 3.132599 2.548751 3.719279 3.211915 15 H 2.847726 4.855559 5.182584 3.855212 4.382331 16 H 1.093237 2.610981 3.773880 3.990177 4.754591 11 12 13 14 15 11 H 0.000000 12 H 3.080975 0.000000 13 H 3.503382 3.095695 0.000000 14 H 2.534843 1.079649 3.673048 0.000000 15 H 2.779824 2.611364 1.828184 3.112295 0.000000 16 H 1.833470 3.575124 3.241774 3.125694 3.528922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769438 -0.274569 0.117907 2 6 0 -0.541481 -0.742217 -0.415945 3 6 0 0.352333 -1.645358 0.220222 4 6 0 1.692541 0.164302 0.147716 5 6 0 0.554241 0.795930 -0.421517 6 6 0 -0.286210 1.698041 0.266492 7 1 0 1.977562 0.361626 1.184535 8 1 0 2.572307 -0.052087 -0.464212 9 1 0 0.099264 -2.024659 1.213829 10 1 0 0.941204 -2.384081 -0.330040 11 1 0 -0.936355 2.408080 -0.251606 12 1 0 -0.251776 -0.367769 -1.399831 13 1 0 -2.031512 -0.623852 1.120147 14 1 0 0.304864 0.555554 -1.456989 15 1 0 -2.604360 0.190190 -0.413293 16 1 0 -0.083115 1.960230 1.308209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3049009 4.0702399 2.4262433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0441746965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724377. 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) = -231.371249515 A.U. after 17 cycles NFock= 17 Conv=0.81D-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 -- -11.18778 -11.18463 -11.18122 -11.17963 -11.16571 Alpha occ. eigenvalues -- -11.16033 -1.13225 -1.00873 -0.93110 -0.87378 Alpha occ. eigenvalues -- -0.84706 -0.70548 -0.67543 -0.61038 -0.60240 Alpha occ. eigenvalues -- -0.56462 -0.54802 -0.53776 -0.51174 -0.49524 Alpha occ. eigenvalues -- -0.42600 -0.27873 -0.23714 Alpha virt. eigenvalues -- 0.10091 0.11384 0.23128 0.28825 0.31141 Alpha virt. eigenvalues -- 0.31304 0.34110 0.34963 0.35591 0.36313 Alpha virt. eigenvalues -- 0.38221 0.39652 0.49530 0.50200 0.53554 Alpha virt. eigenvalues -- 0.58838 0.62834 0.82916 0.86662 0.94415 Alpha virt. eigenvalues -- 0.95941 0.96646 1.02086 1.02753 1.03716 Alpha virt. eigenvalues -- 1.04575 1.06389 1.10560 1.16627 1.21397 Alpha virt. eigenvalues -- 1.24336 1.25430 1.27641 1.30228 1.31035 Alpha virt. eigenvalues -- 1.34311 1.34910 1.35193 1.35774 1.37174 Alpha virt. eigenvalues -- 1.43983 1.47959 1.60307 1.64613 1.76078 Alpha virt. eigenvalues -- 1.78404 1.80974 2.12425 2.14045 2.36896 Alpha virt. eigenvalues -- 2.97439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282895 0.548941 -0.063923 -0.002294 -0.077103 -0.066470 2 C 0.548941 6.047522 0.394757 -0.076059 -0.653823 -0.077862 3 C -0.063923 0.394757 5.273563 0.117039 -0.074248 -0.004976 4 C -0.002294 -0.076059 0.117039 5.294295 0.378782 -0.071647 5 C -0.077103 -0.653823 -0.074248 0.378782 6.116202 0.543151 6 C -0.066470 -0.077862 -0.004976 -0.071647 0.543151 5.269497 7 H 0.000127 0.000887 -0.004241 0.392591 -0.048352 0.000274 8 H -0.000022 0.001450 -0.004234 0.389978 -0.049058 0.001751 9 H 0.000565 -0.053875 0.391043 -0.001960 0.002019 0.000165 10 H 0.001307 -0.044468 0.390072 -0.007037 0.000611 -0.000004 11 H -0.000035 0.001393 -0.000055 0.001938 -0.047407 0.390217 12 H -0.042324 0.439264 -0.049313 -0.002091 -0.079299 0.000292 13 H 0.396384 -0.061201 0.000179 0.000035 0.001485 0.000307 14 H 0.005228 -0.091802 0.007156 -0.044159 0.442511 -0.039571 15 H 0.388380 -0.038063 0.001444 -0.000031 0.001296 -0.000248 16 H 0.000682 0.001413 0.000238 0.000515 -0.052904 0.395476 7 8 9 10 11 12 1 C 0.000127 -0.000022 0.000565 0.001307 -0.000035 -0.042324 2 C 0.000887 0.001450 -0.053875 -0.044468 0.001393 0.439264 3 C -0.004241 -0.004234 0.391043 0.390072 -0.000055 -0.049313 4 C 0.392591 0.389978 -0.001960 -0.007037 0.001938 -0.002091 5 C -0.048352 -0.049058 0.002019 0.000611 -0.047407 -0.079299 6 C 0.000274 0.001751 0.000165 -0.000004 0.390217 0.000292 7 H 0.459655 -0.026091 -0.000358 0.000101 0.000029 -0.000097 8 H -0.026091 0.468909 0.000051 -0.000315 -0.000043 0.000307 9 H -0.000358 0.000051 0.474214 -0.027388 0.000002 0.002274 10 H 0.000101 -0.000315 -0.027388 0.464787 0.000000 -0.001410 11 H 0.000029 -0.000043 0.000002 0.000000 0.468010 0.000175 12 H -0.000097 0.000307 0.002274 -0.001410 0.000175 0.536312 13 H -0.000017 0.000001 0.002030 -0.000001 0.000033 0.002411 14 H 0.001876 -0.001811 -0.000199 0.000149 -0.000873 -0.047783 15 H 0.000001 0.000000 0.000026 -0.000030 -0.000084 -0.000493 16 H 0.001271 -0.000001 -0.000035 0.000002 -0.024749 -0.000124 13 14 15 16 1 C 0.396384 0.005228 0.388380 0.000682 2 C -0.061201 -0.091802 -0.038063 0.001413 3 C 0.000179 0.007156 0.001444 0.000238 4 C 0.000035 -0.044159 -0.000031 0.000515 5 C 0.001485 0.442511 0.001296 -0.052904 6 C 0.000307 -0.039571 -0.000248 0.395476 7 H -0.000017 0.001876 0.000001 0.001271 8 H 0.000001 -0.001811 0.000000 -0.000001 9 H 0.002030 -0.000199 0.000026 -0.000035 10 H -0.000001 0.000149 -0.000030 0.000002 11 H 0.000033 -0.000873 -0.000084 -0.024749 12 H 0.002411 -0.047783 -0.000493 -0.000124 13 H 0.488509 -0.000218 -0.025579 -0.000245 14 H -0.000218 0.510207 0.000190 0.001928 15 H -0.025579 0.000190 0.461200 0.000017 16 H -0.000245 0.001928 0.000017 0.471994 Mulliken charges: 1 1 C -0.372338 2 C -0.338474 3 C -0.374503 4 C -0.369894 5 C -0.403862 6 C -0.340353 7 H 0.222345 8 H 0.219129 9 H 0.211427 10 H 0.223623 11 H 0.211449 12 H 0.241897 13 H 0.195887 14 H 0.257170 15 H 0.211975 16 H 0.204522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035524 2 C -0.096576 3 C 0.060547 4 C 0.071580 5 C -0.146692 6 C 0.075617 Electronic spatial extent (au): = 585.2740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3137 Y= -0.0189 Z= -0.2409 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0559 YY= -41.5350 ZZ= -37.0780 XY= -3.8373 XZ= -0.2030 YZ= -0.2414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1671 YY= -2.3120 ZZ= 2.1449 XY= -3.8373 XZ= -0.2030 YZ= -0.2414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8694 YYY= -2.8125 ZZZ= 0.4261 XYY= -0.8157 XXY= 2.1532 XXZ= 0.1452 XZZ= 0.7918 YZZ= 0.4456 YYZ= 3.8864 XYZ= 4.4484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.7599 YYYY= -348.0045 ZZZZ= -90.9499 XXXY= -11.2254 XXXZ= -0.6021 YYYX= -26.0946 YYYZ= -0.0415 ZZZX= 0.2005 ZZZY= -0.3021 XXYY= -127.9466 XXZZ= -74.2019 YYZZ= -72.6426 XXYZ= -1.5133 YYXZ= -0.8647 ZZXY= -0.7523 N-N= 2.300441746965D+02 E-N=-9.977757272228D+02 KE= 2.310351764157D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015774721 0.080970181 -0.011567755 2 6 0.159233735 -0.017983077 -0.142817101 3 6 -0.008581259 -0.003982789 0.015467341 4 6 0.023623523 0.005126467 -0.001825963 5 6 -0.131349395 -0.114205218 0.131598696 6 6 -0.058974830 0.052265963 0.021799790 7 1 -0.002162493 -0.007096872 -0.015157125 8 1 0.013283263 -0.006575864 -0.013051909 9 1 -0.013827518 -0.006562742 0.001347073 10 1 -0.009430244 -0.017366680 0.000399201 11 1 0.014269336 0.015861990 -0.006446562 12 1 0.091987242 0.027712086 -0.053076000 13 1 -0.012156142 -0.000940505 -0.001836595 14 1 -0.067084446 -0.028135517 0.074200250 15 1 -0.015073148 0.012815890 0.014741219 16 1 0.000467656 0.008096686 -0.013774560 ------------------------------------------------------------------- Cartesian Forces: Max 0.159233735 RMS 0.052814218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169675254 RMS 0.048568455 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 --- 0.00793 0.01779 0.01829 0.01873 0.03144 Eigenvalues --- 0.03225 0.03578 0.04582 0.04672 0.05005 Eigenvalues --- 0.05135 0.05388 0.05487 0.06026 0.07114 Eigenvalues --- 0.07443 0.07862 0.08094 0.08403 0.08950 Eigenvalues --- 0.09156 0.09912 0.10301 0.12697 0.15993 Eigenvalues --- 0.15999 0.17539 0.21897 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.37806 0.40702 Eigenvalues --- 0.41862 0.429301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D29 D12 D27 D15 1 0.22782 0.22335 0.22095 0.22041 0.21968 D11 D14 D30 D25 D23 1 0.21882 0.21755 0.21595 0.20314 0.20084 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06026 -0.06026 0.07498 0.05487 2 R2 -0.63268 0.63268 -0.00098 0.01779 3 R3 0.00330 -0.00330 0.03363 0.01829 4 R4 0.00449 -0.00449 -0.03458 0.01873 5 R5 -0.05981 0.05981 0.06206 0.03144 6 R6 0.00000 0.00000 -0.06137 0.03225 7 R7 0.50366 -0.50366 0.02805 0.03578 8 R8 -0.00330 0.00330 0.07681 0.04582 9 R9 -0.00449 0.00449 0.04546 0.04672 10 R10 -0.05931 0.05931 -0.00131 0.05005 11 R11 -0.00330 0.00330 0.03380 0.05135 12 R12 -0.00449 0.00449 -0.00443 0.05388 13 R13 0.05861 -0.05861 0.00783 0.00793 14 R14 0.00000 0.00000 0.00930 0.06026 15 R15 0.00449 -0.00449 -0.01300 0.07114 16 R16 0.00330 -0.00330 -0.02644 0.07443 17 A1 0.09544 -0.09544 0.00430 0.07862 18 A2 -0.03807 0.03807 -0.01113 0.08094 19 A3 0.03672 -0.03672 -0.00828 0.08403 20 A4 -0.00982 0.00982 0.00143 0.08950 21 A5 0.02893 -0.02893 -0.01007 0.09156 22 A6 -0.02832 0.02832 -0.04597 0.09912 23 A7 0.00015 -0.00015 -0.09868 0.10301 24 A8 -0.01050 0.01050 -0.01140 0.12697 25 A9 0.01035 -0.01035 0.00398 0.15993 26 A10 -0.12178 0.12178 0.00338 0.15999 27 A11 0.01825 -0.01825 -0.00132 0.17539 28 A12 0.03085 -0.03085 0.08880 0.21897 29 A13 0.04491 -0.04491 -0.00080 0.34433 30 A14 -0.06276 0.06276 -0.00729 0.34436 31 A15 0.03083 -0.03083 -0.01056 0.34436 32 A16 -0.10380 0.10380 -0.00735 0.34436 33 A17 -0.02066 0.02066 0.00040 0.34440 34 A18 -0.01923 0.01923 -0.00908 0.34441 35 A19 0.01947 -0.01947 -0.00513 0.34441 36 A20 0.02703 -0.02703 -0.00754 0.34441 37 A21 0.03297 -0.03297 -0.02298 0.34598 38 A22 0.00058 -0.00058 -0.03121 0.34598 39 A23 0.01011 -0.01011 0.00963 0.37806 40 A24 -0.01070 0.01070 -0.00674 0.40702 41 A25 0.12207 -0.12207 0.00051 0.41862 42 A26 0.02613 -0.02613 -0.08589 0.42930 43 A27 -0.00880 0.00880 0.000001000.00000 44 A28 -0.00742 0.00742 0.000001000.00000 45 A29 -0.01423 0.01423 0.000001000.00000 46 A30 -0.02693 0.02693 0.000001000.00000 47 D1 0.05342 -0.05342 0.000001000.00000 48 D2 0.05342 -0.05342 0.000001000.00000 49 D3 0.01730 -0.01730 0.000001000.00000 50 D4 0.01729 -0.01729 0.000001000.00000 51 D5 0.15720 -0.15720 0.000001000.00000 52 D6 0.15719 -0.15719 0.000001000.00000 53 D7 0.03808 -0.03808 0.000001000.00000 54 D8 0.03226 -0.03226 0.000001000.00000 55 D9 0.01199 -0.01199 0.000001000.00000 56 D10 0.02642 -0.02642 0.000001000.00000 57 D11 0.02060 -0.02060 0.000001000.00000 58 D12 0.00033 -0.00033 0.000001000.00000 59 D13 0.00528 -0.00528 0.000001000.00000 60 D14 -0.00053 0.00053 0.000001000.00000 61 D15 -0.02080 0.02080 0.000001000.00000 62 D16 0.01593 -0.01593 0.000001000.00000 63 D17 0.00373 -0.00373 0.000001000.00000 64 D18 0.16930 -0.16930 0.000001000.00000 65 D19 0.01582 -0.01582 0.000001000.00000 66 D20 0.00362 -0.00362 0.000001000.00000 67 D21 0.16920 -0.16920 0.000001000.00000 68 D22 0.00753 -0.00753 0.000001000.00000 69 D23 -0.00016 0.00016 0.000001000.00000 70 D24 0.01700 -0.01700 0.000001000.00000 71 D25 0.04174 -0.04174 0.000001000.00000 72 D26 0.03405 -0.03405 0.000001000.00000 73 D27 0.05122 -0.05122 0.000001000.00000 74 D28 0.02347 -0.02347 0.000001000.00000 75 D29 0.01578 -0.01578 0.000001000.00000 76 D30 0.03295 -0.03295 0.000001000.00000 77 D31 -0.08825 0.08825 0.000001000.00000 78 D32 -0.08801 0.08801 0.000001000.00000 79 D33 -0.00461 0.00461 0.000001000.00000 80 D34 -0.00437 0.00437 0.000001000.00000 81 D35 -0.16917 0.16917 0.000001000.00000 82 D36 -0.16893 0.16893 0.000001000.00000 83 D37 -0.06141 0.06141 0.000001000.00000 84 D38 -0.17088 0.17088 0.000001000.00000 85 D39 -0.00348 0.00348 0.000001000.00000 86 D40 -0.06148 0.06148 0.000001000.00000 87 D41 -0.17095 0.17095 0.000001000.00000 88 D42 -0.00354 0.00354 0.000001000.00000 RFO step: Lambda0=1.072729268D-01 Lambda=-1.77077857D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.223 Iteration 1 RMS(Cart)= 0.04278056 RMS(Int)= 0.00362263 Iteration 2 RMS(Cart)= 0.00491696 RMS(Int)= 0.00037846 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00037844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68019 -0.12050 0.00000 -0.00237 -0.00243 2.67776 R2 4.67234 0.16968 0.00000 -0.13833 -0.13850 4.53384 R3 2.06592 -0.01171 0.00000 -0.00140 -0.00140 2.06452 R4 2.06601 -0.01643 0.00000 -0.00201 -0.00201 2.06400 R5 2.68532 -0.04285 0.00000 -0.02831 -0.02820 2.65712 R6 2.06333 -0.06241 0.00000 -0.01332 -0.01332 2.05000 R7 4.25767 0.11277 0.00000 0.23351 0.23365 4.49132 R8 2.06592 -0.01187 0.00000 -0.00365 -0.00365 2.06227 R9 2.06601 -0.01412 0.00000 -0.00453 -0.00453 2.06148 R10 2.68495 -0.03214 0.00000 -0.02536 -0.02550 2.65945 R11 2.06592 -0.01396 0.00000 -0.00410 -0.00410 2.06182 R12 2.06601 -0.01344 0.00000 -0.00438 -0.00438 2.06162 R13 2.66814 -0.11709 0.00000 -0.00160 -0.00147 2.66668 R14 2.06333 -0.04596 0.00000 -0.00981 -0.00981 2.05352 R15 2.06601 -0.01512 0.00000 -0.00173 -0.00173 2.06427 R16 2.06592 -0.01375 0.00000 -0.00184 -0.00184 2.06408 A1 1.33491 0.05281 0.00000 0.05540 0.05474 1.38965 A2 2.03452 -0.00855 0.00000 -0.01508 -0.01486 2.01966 A3 2.23760 -0.00606 0.00000 0.00933 0.00802 2.24562 A4 1.92156 -0.06508 0.00000 -0.02852 -0.02835 1.89321 A5 1.71951 0.01351 0.00000 0.01709 0.01717 1.73668 A6 1.98033 0.01155 0.00000 -0.00677 -0.00693 1.97340 A7 2.19646 0.08659 0.00000 0.02186 0.02191 2.21836 A8 2.04409 -0.04265 0.00000 -0.01431 -0.01436 2.02973 A9 2.04259 -0.04416 0.00000 -0.00766 -0.00771 2.03488 A10 1.41948 0.07409 0.00000 -0.01437 -0.01441 1.40507 A11 2.07349 -0.01875 0.00000 0.00001 -0.00022 2.07328 A12 2.14470 -0.01127 0.00000 0.00644 0.00604 2.15074 A13 2.03266 -0.07957 0.00000 -0.01366 -0.01368 2.01898 A14 1.77841 0.02032 0.00000 -0.01334 -0.01328 1.76512 A15 1.92591 0.01767 0.00000 0.01594 0.01570 1.94161 A16 1.46399 0.06637 0.00000 -0.00863 -0.00904 1.45495 A17 1.84371 -0.06796 0.00000 -0.03293 -0.03260 1.81110 A18 1.91527 0.01601 0.00000 -0.00088 -0.00094 1.91433 A19 2.10435 -0.01307 0.00000 0.00158 0.00106 2.10541 A20 2.10417 -0.01589 0.00000 0.00403 0.00406 2.10822 A21 1.93559 0.01806 0.00000 0.01686 0.01656 1.95216 A22 2.17208 0.07770 0.00000 0.01945 0.01953 2.19162 A23 2.05450 -0.03218 0.00000 -0.00396 -0.00405 2.05045 A24 2.05649 -0.04592 0.00000 -0.01567 -0.01574 2.04076 A25 1.38783 0.05383 0.00000 0.06499 0.06494 1.45277 A26 1.70412 0.02664 0.00000 0.02023 0.02087 1.72500 A27 1.93912 -0.07824 0.00000 -0.03256 -0.03289 1.90623 A28 2.13888 -0.00677 0.00000 -0.00580 -0.00774 2.13113 A29 2.10247 -0.00648 0.00000 -0.00682 -0.00642 2.09604 A30 1.98917 0.01074 0.00000 -0.00638 -0.00662 1.98255 D1 1.87982 -0.08913 0.00000 -0.02354 -0.02386 1.85596 D2 -1.25096 -0.06314 0.00000 -0.01151 -0.01180 -1.26276 D3 0.03051 -0.04078 0.00000 -0.01812 -0.01804 0.01247 D4 -3.10027 -0.01480 0.00000 -0.00610 -0.00598 -3.10625 D5 -2.82782 -0.02870 0.00000 0.03992 0.03989 -2.78792 D6 0.32459 -0.00272 0.00000 0.05194 0.05195 0.37654 D7 0.09270 0.00174 0.00000 0.01391 0.01403 0.10673 D8 2.21883 -0.00641 0.00000 0.00808 0.00928 2.22812 D9 -1.98015 -0.00948 0.00000 -0.00077 0.00008 -1.98007 D10 2.07709 0.01476 0.00000 0.01698 0.01625 2.09334 D11 -2.07997 0.00660 0.00000 0.01115 0.01151 -2.06846 D12 0.00423 0.00354 0.00000 0.00230 0.00231 0.00654 D13 -2.13060 0.01025 0.00000 0.00725 0.00627 -2.12433 D14 -0.00447 0.00210 0.00000 0.00142 0.00152 -0.00295 D15 2.07973 -0.00097 0.00000 -0.00742 -0.00768 2.07205 D16 -2.02360 0.09605 0.00000 0.04976 0.04974 -1.97386 D17 -0.00768 0.04294 0.00000 0.02641 0.02641 0.01873 D18 2.53852 0.02446 0.00000 0.07510 0.07520 2.61372 D19 1.10719 0.07010 0.00000 0.03771 0.03761 1.14481 D20 3.12312 0.01699 0.00000 0.01436 0.01428 3.13740 D21 -0.61387 -0.00149 0.00000 0.06304 0.06307 -0.55080 D22 0.04601 0.00403 0.00000 0.00514 0.00520 0.05121 D23 2.14175 0.00520 0.00000 0.00326 0.00341 2.14515 D24 -2.05394 -0.00382 0.00000 0.00396 0.00412 -2.04982 D25 -2.01238 -0.00344 0.00000 0.01330 0.01324 -1.99914 D26 0.08336 -0.00227 0.00000 0.01143 0.01145 0.09481 D27 2.17086 -0.01130 0.00000 0.01213 0.01216 2.18301 D28 2.17437 0.00287 0.00000 0.01016 0.01017 2.18454 D29 -2.01308 0.00404 0.00000 0.00829 0.00837 -2.00471 D30 0.07442 -0.00499 0.00000 0.00899 0.00908 0.08350 D31 1.82190 -0.08670 0.00000 -0.07160 -0.07133 1.75058 D32 -1.30339 -0.05672 0.00000 -0.05792 -0.05756 -1.36094 D33 -0.00313 -0.04581 0.00000 -0.02837 -0.02821 -0.03134 D34 -3.12842 -0.01583 0.00000 -0.01469 -0.01444 3.14032 D35 -2.55299 -0.03050 0.00000 -0.07732 -0.07739 -2.63038 D36 0.60490 -0.00053 0.00000 -0.06364 -0.06362 0.54128 D37 -1.88803 0.10481 0.00000 0.02612 0.02638 -1.86166 D38 2.78206 0.03789 0.00000 -0.04002 -0.03974 2.74233 D39 0.00424 0.04409 0.00000 0.02461 0.02473 0.02897 D40 1.23724 0.07492 0.00000 0.01252 0.01277 1.25001 D41 -0.37585 0.00801 0.00000 -0.05362 -0.05334 -0.42919 D42 3.12951 0.01420 0.00000 0.01102 0.01113 3.14064 Item Value Threshold Converged? Maximum Force 0.169675 0.000450 NO RMS Force 0.048568 0.000300 NO Maximum Displacement 0.146773 0.001800 NO RMS Displacement 0.045968 0.001200 NO Predicted change in Energy=-5.098690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034680 -2.105130 -1.480172 2 6 0 0.388573 -0.848328 -1.375689 3 6 0 0.872044 0.302802 -0.728972 4 6 0 -0.967265 -0.200580 0.689576 5 6 0 -1.104841 -1.316174 -0.157226 6 6 0 -0.664513 -2.625345 0.131751 7 1 0 -0.513406 -0.304278 1.676333 8 1 0 -1.689524 0.616481 0.658681 9 1 0 1.855946 0.267074 -0.258217 10 1 0 0.622198 1.316178 -1.046269 11 1 0 -1.094717 -3.503350 -0.355381 12 1 0 -0.594751 -0.774426 -1.827835 13 1 0 2.009229 -2.179218 -0.992000 14 1 0 -1.565214 -1.154924 -1.128264 15 1 0 0.853708 -2.907811 -2.198431 16 1 0 -0.193539 -2.845238 1.092414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417011 0.000000 3 C 2.527625 1.406089 0.000000 4 C 3.513246 2.554054 2.376705 0.000000 5 C 2.636322 1.983386 2.618407 1.407320 0.000000 6 C 2.399204 2.557178 3.417001 2.506454 1.411144 7 H 3.950084 3.228683 2.841392 1.091069 2.176158 8 H 4.404900 3.256197 2.930121 1.090963 2.177777 9 H 2.791953 2.155470 1.091306 3.014553 3.359038 10 H 3.473293 2.201860 1.090886 2.800019 3.271443 11 H 2.784692 3.207854 4.300525 3.466478 2.196158 12 H 2.132297 1.084816 2.125890 2.608720 1.828829 13 H 1.092495 2.131903 2.742771 3.949964 3.337533 14 H 2.790372 1.993114 2.867861 2.138424 1.086674 15 H 1.092220 2.265993 3.530960 4.357250 3.245881 16 H 2.945248 3.227699 3.789864 2.784807 2.174882 6 7 8 9 10 6 C 0.000000 7 H 2.792117 0.000000 8 H 3.440601 1.807392 0.000000 9 H 3.856278 3.111712 3.678742 0.000000 10 H 4.310333 3.365715 2.956432 1.801050 0.000000 11 H 1.092367 3.834038 4.284288 4.788732 5.162653 12 H 2.696432 3.536502 3.052197 3.091010 2.542132 13 H 2.934406 4.122994 4.921529 2.558570 3.760930 14 H 2.135659 3.113786 2.519226 3.805705 3.301188 15 H 2.795448 4.864276 5.201130 3.853415 4.384423 16 H 1.092265 2.626738 3.795997 3.963720 4.749398 11 12 13 14 15 11 H 0.000000 12 H 3.140878 0.000000 13 H 3.434107 3.074536 0.000000 14 H 2.516709 1.255378 3.720804 0.000000 15 H 2.747338 2.605132 1.822512 3.173177 0.000000 16 H 1.827934 3.602373 3.104923 3.109673 3.454027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731106 0.386276 0.101716 2 6 0 -0.793801 -0.542074 -0.415533 3 6 0 -0.300313 -1.693911 0.222298 4 6 0 1.692502 -0.400699 0.151479 5 6 0 0.847410 0.571590 -0.415109 6 6 0 0.287740 1.671788 0.268748 7 1 0 1.995225 -0.332664 1.197501 8 1 0 2.441056 -0.912114 -0.455417 9 1 0 -0.668482 -1.941060 1.219453 10 1 0 0.010423 -2.589466 -0.317569 11 1 0 -0.043225 2.572506 -0.253206 12 1 0 -0.400700 -0.328121 -1.403724 13 1 0 -2.094824 0.180279 1.111082 14 1 0 0.579195 0.454457 -1.461627 15 1 0 -2.355062 1.100045 -0.440646 16 1 0 0.521804 1.838314 1.322563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2942231 3.9559046 2.3823725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6029956019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984092 0.000284 0.004884 0.177594 Ang= 20.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. 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) = -231.423140641 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010162579 0.049007104 0.014723410 2 6 0.125243673 0.017324591 -0.110627470 3 6 0.009832520 -0.021684910 -0.014816063 4 6 -0.004080559 -0.026505405 0.000535685 5 6 -0.111403038 -0.059951841 0.117267322 6 6 -0.023970153 0.032800148 0.009307391 7 1 -0.000468652 -0.004782322 -0.013880803 8 1 0.015954433 -0.002874637 -0.014617842 9 1 -0.011870421 -0.004784584 0.001069017 10 1 -0.013420261 -0.015775366 0.005821370 11 1 0.010529663 0.015952357 -0.005254182 12 1 0.060445584 0.017456405 -0.034232132 13 1 -0.011021272 -0.001249229 -0.002850672 14 1 -0.040428362 -0.017999140 0.049063279 15 1 -0.014135813 0.015554890 0.010880138 16 1 -0.001369920 0.007511941 -0.012388449 ------------------------------------------------------------------- Cartesian Forces: Max 0.125243673 RMS 0.039806224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109110276 RMS 0.034946361 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 --- -0.25185 0.00778 0.01801 0.01848 0.02072 Eigenvalues --- 0.03184 0.03612 0.03889 0.04798 0.05013 Eigenvalues --- 0.05298 0.05411 0.06110 0.06720 0.07230 Eigenvalues --- 0.07761 0.07875 0.08018 0.08381 0.08618 Eigenvalues --- 0.08945 0.10020 0.12410 0.15741 0.15994 Eigenvalues --- 0.16750 0.17659 0.30204 0.34404 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.35862 0.38009 0.40749 Eigenvalues --- 0.41796 0.511271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D38 D41 D18 1 0.62595 -0.49568 0.17725 0.17680 -0.17624 D21 D36 D35 D5 D6 1 -0.17622 0.17508 0.17495 -0.16542 -0.16520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05979 -0.05979 0.02550 -0.25185 2 R2 -0.62595 0.62595 -0.00427 0.00778 3 R3 0.00330 -0.00330 -0.00190 0.01801 4 R4 0.00450 -0.00450 -0.00112 0.01848 5 R5 -0.05834 0.05834 0.01223 0.02072 6 R6 0.00034 -0.00034 0.00290 0.03184 7 R7 0.49568 -0.49568 -0.00053 0.03612 8 R8 -0.00317 0.00317 -0.00523 0.03889 9 R9 -0.00433 0.00433 -0.00759 0.04798 10 R10 -0.05899 0.05899 0.00031 0.05013 11 R11 -0.00316 0.00316 -0.00869 0.05298 12 R12 -0.00434 0.00434 -0.00049 0.05411 13 R13 0.05920 -0.05920 0.00448 0.06110 14 R14 0.00025 -0.00025 0.01882 0.06720 15 R15 0.00449 -0.00449 -0.00470 0.07230 16 R16 0.00331 -0.00331 -0.00019 0.07761 17 A1 0.09129 -0.09129 0.00773 0.07875 18 A2 -0.03852 0.03852 0.00259 0.08018 19 A3 0.03145 -0.03145 0.00405 0.08381 20 A4 -0.00802 0.00802 0.00384 0.08618 21 A5 0.03490 -0.03490 0.00488 0.08945 22 A6 -0.03043 0.03043 -0.00439 0.10020 23 A7 -0.00116 0.00116 -0.00889 0.12410 24 A8 -0.00968 0.00968 0.02857 0.15741 25 A9 0.01084 -0.01084 -0.00114 0.15994 26 A10 -0.11998 0.11998 0.04100 0.16750 27 A11 0.01701 -0.01701 -0.00270 0.17659 28 A12 0.02704 -0.02704 0.07257 0.30204 29 A13 0.04453 -0.04453 -0.01433 0.34404 30 A14 -0.06871 0.06871 0.00053 0.34433 31 A15 0.03196 -0.03196 0.00000 0.34436 32 A16 -0.10325 0.10325 -0.00015 0.34436 33 A17 -0.01820 0.01820 -0.00148 0.34440 34 A18 -0.02727 0.02727 -0.00035 0.34440 35 A19 0.01601 -0.01601 0.00000 0.34441 36 A20 0.02650 -0.02650 -0.00025 0.34441 37 A21 0.03321 -0.03321 -0.00032 0.34598 38 A22 0.00061 -0.00061 -0.04971 0.35862 39 A23 0.00988 -0.00988 -0.01214 0.38009 40 A24 -0.01048 0.01048 -0.00220 0.40749 41 A25 0.12090 -0.12090 -0.03639 0.41796 42 A26 0.03452 -0.03452 -0.11756 0.51127 43 A27 -0.00948 0.00948 0.000001000.00000 44 A28 -0.01529 0.01529 0.000001000.00000 45 A29 -0.01480 0.01480 0.000001000.00000 46 A30 -0.02986 0.02986 0.000001000.00000 47 D1 0.05247 -0.05247 0.000001000.00000 48 D2 0.05226 -0.05226 0.000001000.00000 49 D3 0.01827 -0.01827 0.000001000.00000 50 D4 0.01805 -0.01805 0.000001000.00000 51 D5 0.16542 -0.16542 0.000001000.00000 52 D6 0.16520 -0.16520 0.000001000.00000 53 D7 0.03846 -0.03846 0.000001000.00000 54 D8 0.03471 -0.03471 0.000001000.00000 55 D9 0.01441 -0.01441 0.000001000.00000 56 D10 0.02417 -0.02417 0.000001000.00000 57 D11 0.02042 -0.02042 0.000001000.00000 58 D12 0.00013 -0.00013 0.000001000.00000 59 D13 0.00360 -0.00360 0.000001000.00000 60 D14 -0.00015 0.00015 0.000001000.00000 61 D15 -0.02044 0.02044 0.000001000.00000 62 D16 0.01485 -0.01485 0.000001000.00000 63 D17 0.00356 -0.00356 0.000001000.00000 64 D18 0.17624 -0.17624 0.000001000.00000 65 D19 0.01483 -0.01483 0.000001000.00000 66 D20 0.00354 -0.00354 0.000001000.00000 67 D21 0.17622 -0.17622 0.000001000.00000 68 D22 0.00665 -0.00665 0.000001000.00000 69 D23 0.00073 -0.00073 0.000001000.00000 70 D24 0.01625 -0.01625 0.000001000.00000 71 D25 0.03959 -0.03959 0.000001000.00000 72 D26 0.03367 -0.03367 0.000001000.00000 73 D27 0.04919 -0.04919 0.000001000.00000 74 D28 0.02407 -0.02407 0.000001000.00000 75 D29 0.01815 -0.01815 0.000001000.00000 76 D30 0.03367 -0.03367 0.000001000.00000 77 D31 -0.08436 0.08436 0.000001000.00000 78 D32 -0.08449 0.08449 0.000001000.00000 79 D33 -0.00338 0.00338 0.000001000.00000 80 D34 -0.00352 0.00352 0.000001000.00000 81 D35 -0.17495 0.17495 0.000001000.00000 82 D36 -0.17508 0.17508 0.000001000.00000 83 D37 -0.06093 0.06093 0.000001000.00000 84 D38 -0.17725 0.17725 0.000001000.00000 85 D39 -0.00384 0.00384 0.000001000.00000 86 D40 -0.06049 0.06049 0.000001000.00000 87 D41 -0.17680 0.17680 0.000001000.00000 88 D42 -0.00339 0.00339 0.000001000.00000 RFO step: Lambda0=2.555643527D-03 Lambda=-6.63175774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.06082989 RMS(Int)= 0.00210868 Iteration 2 RMS(Cart)= 0.00274339 RMS(Int)= 0.00045870 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00045869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67776 -0.08029 0.00000 -0.02212 -0.02180 2.65597 R2 4.53384 0.10911 0.00000 0.08329 0.08306 4.61690 R3 2.06452 -0.01102 0.00000 -0.00992 -0.00992 2.05459 R4 2.06400 -0.01624 0.00000 -0.01564 -0.01564 2.04836 R5 2.65712 -0.06050 0.00000 -0.08039 -0.08074 2.57639 R6 2.05000 -0.03933 0.00000 -0.01411 -0.01411 2.03590 R7 4.49132 0.10020 0.00000 0.21386 0.21414 4.70546 R8 2.06227 -0.01008 0.00000 -0.00881 -0.00881 2.05346 R9 2.06148 -0.01327 0.00000 -0.01332 -0.01332 2.04816 R10 2.65945 -0.05357 0.00000 -0.07663 -0.07637 2.58307 R11 2.06182 -0.01229 0.00000 -0.01119 -0.01119 2.05063 R12 2.06162 -0.01230 0.00000 -0.01200 -0.01200 2.04963 R13 2.66668 -0.07439 0.00000 -0.01373 -0.01408 2.65259 R14 2.05352 -0.02939 0.00000 -0.01128 -0.01128 2.04223 R15 2.06427 -0.01463 0.00000 -0.01363 -0.01363 2.05065 R16 2.06408 -0.01300 0.00000 -0.01188 -0.01188 2.05220 A1 1.38965 0.04036 0.00000 0.05820 0.05897 1.44862 A2 2.01966 -0.00405 0.00000 0.00021 0.00123 2.02089 A3 2.24562 -0.00921 0.00000 -0.02281 -0.02369 2.22193 A4 1.89321 -0.04645 0.00000 -0.04030 -0.04092 1.85229 A5 1.73668 0.00770 0.00000 -0.00739 -0.00663 1.73005 A6 1.97340 0.01011 0.00000 0.01606 0.01564 1.98903 A7 2.21836 0.05066 0.00000 0.00254 0.00212 2.22048 A8 2.02973 -0.02303 0.00000 0.00520 0.00460 2.03433 A9 2.03488 -0.02806 0.00000 -0.00892 -0.00956 2.02532 A10 1.40507 0.04677 0.00000 0.03263 0.03292 1.43798 A11 2.07328 -0.01098 0.00000 0.00061 0.00091 2.07419 A12 2.15074 -0.00674 0.00000 -0.00751 -0.00752 2.14322 A13 2.01898 -0.05721 0.00000 -0.05840 -0.05832 1.96066 A14 1.76512 0.01367 0.00000 0.00105 0.00075 1.76587 A15 1.94161 0.01336 0.00000 0.01695 0.01656 1.95817 A16 1.45495 0.04067 0.00000 0.03058 0.03174 1.48669 A17 1.81110 -0.04802 0.00000 -0.05084 -0.05165 1.75946 A18 1.91433 0.00972 0.00000 -0.00953 -0.00974 1.90459 A19 2.10541 -0.00700 0.00000 0.00020 0.00068 2.10609 A20 2.10822 -0.00951 0.00000 -0.00340 -0.00385 2.10437 A21 1.95216 0.01354 0.00000 0.01707 0.01661 1.96877 A22 2.19162 0.04566 0.00000 0.00355 0.00264 2.19426 A23 2.05045 -0.02147 0.00000 -0.00999 -0.01059 2.03986 A24 2.04076 -0.02485 0.00000 0.00464 0.00393 2.04468 A25 1.45277 0.04127 0.00000 0.06142 0.06080 1.51357 A26 1.72500 0.01794 0.00000 0.00080 0.00093 1.72593 A27 1.90623 -0.05665 0.00000 -0.05426 -0.05367 1.85256 A28 2.13113 -0.00746 0.00000 -0.00741 -0.00765 2.12348 A29 2.09604 -0.00447 0.00000 -0.01341 -0.01267 2.08338 A30 1.98255 0.00940 0.00000 0.01566 0.01521 1.99776 D1 1.85596 -0.06513 0.00000 -0.07670 -0.07679 1.77917 D2 -1.26276 -0.04129 0.00000 -0.01202 -0.01193 -1.27469 D3 0.01247 -0.03185 0.00000 -0.05803 -0.05833 -0.04586 D4 -3.10625 -0.00802 0.00000 0.00666 0.00653 -3.09972 D5 -2.78792 -0.02216 0.00000 -0.03733 -0.03778 -2.82570 D6 0.37654 0.00167 0.00000 0.02735 0.02709 0.40363 D7 0.10673 -0.00066 0.00000 -0.01136 -0.01213 0.09460 D8 2.22812 -0.00448 0.00000 -0.01216 -0.01204 2.21607 D9 -1.98007 -0.00621 0.00000 -0.01428 -0.01375 -1.99382 D10 2.09334 0.00899 0.00000 0.00753 0.00634 2.09968 D11 -2.06846 0.00517 0.00000 0.00673 0.00643 -2.06203 D12 0.00654 0.00344 0.00000 0.00461 0.00472 0.01126 D13 -2.12433 0.00669 0.00000 0.00708 0.00620 -2.11813 D14 -0.00295 0.00287 0.00000 0.00627 0.00629 0.00334 D15 2.07205 0.00115 0.00000 0.00416 0.00458 2.07663 D16 -1.97386 0.07412 0.00000 0.11270 0.11203 -1.86182 D17 0.01873 0.03271 0.00000 0.06321 0.06297 0.08171 D18 2.61372 0.02726 0.00000 0.08994 0.08976 2.70348 D19 1.14481 0.05029 0.00000 0.04801 0.04762 1.19243 D20 3.13740 0.00887 0.00000 -0.00148 -0.00144 3.13596 D21 -0.55080 0.00342 0.00000 0.02525 0.02534 -0.52546 D22 0.05121 0.00268 0.00000 -0.00428 -0.00483 0.04638 D23 2.14515 0.00391 0.00000 0.00216 0.00147 2.14662 D24 -2.04982 -0.00202 0.00000 -0.01054 -0.01094 -2.06077 D25 -1.99914 -0.00288 0.00000 -0.01621 -0.01601 -2.01515 D26 0.09481 -0.00164 0.00000 -0.00977 -0.00971 0.08509 D27 2.18301 -0.00757 0.00000 -0.02247 -0.02213 2.16089 D28 2.18454 0.00074 0.00000 -0.00789 -0.00799 2.17654 D29 -2.00471 0.00197 0.00000 -0.00144 -0.00169 -2.00640 D30 0.08350 -0.00396 0.00000 -0.01415 -0.01411 0.06940 D31 1.75058 -0.06573 0.00000 -0.08781 -0.08808 1.66249 D32 -1.36094 -0.03828 0.00000 -0.01383 -0.01440 -1.37535 D33 -0.03134 -0.03347 0.00000 -0.04648 -0.04659 -0.07794 D34 3.14032 -0.00603 0.00000 0.02749 0.02709 -3.11578 D35 -2.63038 -0.03116 0.00000 -0.08116 -0.08101 -2.71140 D36 0.54128 -0.00371 0.00000 -0.00718 -0.00733 0.53395 D37 -1.86166 0.07727 0.00000 0.09701 0.09660 -1.76506 D38 2.74233 0.03018 0.00000 0.05772 0.05797 2.80030 D39 0.02897 0.03496 0.00000 0.06837 0.06821 0.09718 D40 1.25001 0.05001 0.00000 0.02317 0.02251 1.27252 D41 -0.42919 0.00292 0.00000 -0.01612 -0.01611 -0.44530 D42 3.14064 0.00769 0.00000 -0.00546 -0.00588 3.13476 Item Value Threshold Converged? Maximum Force 0.109110 0.000450 NO RMS Force 0.034946 0.000300 NO Maximum Displacement 0.225751 0.001800 NO RMS Displacement 0.062030 0.001200 NO Predicted change in Energy=-9.016644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060063 -2.084709 -1.474885 2 6 0 0.459338 -0.814410 -1.445957 3 6 0 0.903179 0.292972 -0.786051 4 6 0 -1.008770 -0.242184 0.716706 5 6 0 -1.190043 -1.329594 -0.091444 6 6 0 -0.688827 -2.619218 0.145211 7 1 0 -0.497987 -0.339395 1.669172 8 1 0 -1.714766 0.581037 0.700441 9 1 0 1.858728 0.248178 -0.270579 10 1 0 0.651642 1.300850 -1.095272 11 1 0 -1.108963 -3.492257 -0.343513 12 1 0 -0.495347 -0.721753 -1.936546 13 1 0 2.003314 -2.174127 -0.941608 14 1 0 -1.684676 -1.158543 -1.036959 15 1 0 0.881242 -2.879879 -2.189494 16 1 0 -0.179517 -2.829237 1.081077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405478 0.000000 3 C 2.480418 1.363366 0.000000 4 C 3.532427 2.675798 2.490024 0.000000 5 C 2.747196 2.195581 2.738025 1.366904 0.000000 6 C 2.443159 2.665976 3.447112 2.465615 1.403692 7 H 3.919022 3.293348 2.896769 1.085145 2.135229 8 H 4.420172 3.358724 3.024281 1.084615 2.133759 9 H 2.744190 2.113977 1.086642 3.072089 3.437507 10 H 3.431170 2.152740 1.083839 2.901928 3.364329 11 H 2.822387 3.293299 4.309585 3.420099 2.178812 12 H 2.118981 1.077351 2.075857 2.744693 2.063123 13 H 1.087245 2.118268 2.705748 3.943990 3.410797 14 H 2.929702 2.209638 2.977725 2.090910 1.080703 15 H 1.083946 2.235400 3.469455 4.356097 3.330978 16 H 2.936635 3.294476 3.795602 2.741034 2.155202 6 7 8 9 10 6 C 0.000000 7 H 2.748903 0.000000 8 H 3.406239 1.807259 0.000000 9 H 3.858092 3.108372 3.718002 0.000000 10 H 4.324649 3.413824 3.056567 1.801470 0.000000 11 H 1.085156 3.790084 4.248360 4.775287 5.161274 12 H 2.823388 3.625935 3.184014 3.042677 2.472701 13 H 2.937159 4.054493 4.910333 2.517687 3.731769 14 H 2.126691 3.066330 2.458780 3.888690 3.392697 15 H 2.825581 4.821372 5.202780 3.797691 4.327648 16 H 1.085979 2.578099 3.759235 3.930891 4.741829 11 12 13 14 15 11 H 0.000000 12 H 3.254224 0.000000 13 H 3.432412 3.056567 0.000000 14 H 2.501707 1.553880 3.826457 0.000000 15 H 2.782727 2.572254 1.820536 3.297768 0.000000 16 H 1.825629 3.694224 3.047159 3.089142 3.438664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403692 1.087260 0.109339 2 6 0 -1.053970 -0.165479 -0.423303 3 6 0 -1.075323 -1.368971 0.216947 4 6 0 1.395721 -1.066368 0.166027 5 6 0 1.120389 0.138985 -0.416849 6 6 0 1.018984 1.368769 0.252255 7 1 0 1.630271 -1.129062 1.223664 8 1 0 1.840273 -1.869663 -0.411450 9 1 0 -1.464747 -1.416804 1.230284 10 1 0 -1.182445 -2.311272 -0.307742 11 1 0 1.109418 2.313122 -0.274607 12 1 0 -0.653900 -0.168907 -1.423612 13 1 0 -1.767934 1.080695 1.133734 14 1 0 0.870786 0.127542 -1.468270 15 1 0 -1.649454 1.989085 -0.439524 16 1 0 1.255070 1.420092 1.311018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3943317 3.6561471 2.3019658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6916673483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974211 0.003969 0.001480 0.225598 Ang= 26.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724229. 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) = -231.505061342 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003610344 0.022153128 0.029788930 2 6 0.060374292 0.002222332 -0.070212333 3 6 0.020616313 -0.003396702 -0.007236459 4 6 -0.006378478 -0.011730834 0.013778310 5 6 -0.059642867 -0.037774306 0.058441528 6 6 0.002817797 0.020342030 -0.006242360 7 1 -0.000192859 -0.002519014 -0.008723914 8 1 0.014633632 0.001983856 -0.013582793 9 1 -0.008550165 -0.002296714 0.002126585 10 1 -0.013894208 -0.010137681 0.007827424 11 1 0.006600173 0.011136997 -0.003793373 12 1 0.026503788 0.006351519 -0.019441045 13 1 -0.007221718 -0.002247001 -0.002926829 14 1 -0.019671043 -0.010155549 0.022806032 15 1 -0.010844175 0.011990008 0.005562867 16 1 -0.001540139 0.004077931 -0.008172569 ------------------------------------------------------------------- Cartesian Forces: Max 0.070212333 RMS 0.022065316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050490857 RMS 0.016767593 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.32333 0.00738 0.01813 0.01875 0.02732 Eigenvalues --- 0.03138 0.03562 0.04021 0.05057 0.05278 Eigenvalues --- 0.05448 0.05714 0.06221 0.07264 0.07690 Eigenvalues --- 0.07842 0.07867 0.08164 0.08330 0.08458 Eigenvalues --- 0.09190 0.10107 0.12081 0.15880 0.16120 Eigenvalues --- 0.17220 0.17677 0.32642 0.34389 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34600 0.37992 0.38694 0.40798 Eigenvalues --- 0.47837 0.579611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D21 1 0.58244 -0.50748 -0.21101 0.19478 -0.15987 D41 D6 R10 D36 R5 1 0.15751 -0.15545 0.14085 0.13782 0.13552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06060 -0.10650 0.00226 -0.32333 2 R2 -0.63084 0.58244 -0.00503 0.00738 3 R3 0.00382 0.00406 0.00339 0.01813 4 R4 0.00530 0.00902 -0.00062 0.01875 5 R5 -0.05348 0.13552 -0.01177 0.02732 6 R6 0.00129 -0.04427 -0.01430 0.03138 7 R7 0.48373 -0.50748 0.02623 0.03562 8 R8 -0.00270 0.00468 0.00444 0.04021 9 R9 -0.00364 0.01119 0.01218 0.05057 10 R10 -0.05589 0.14085 0.00197 0.05278 11 R11 -0.00257 0.00681 0.01109 0.05448 12 R12 -0.00371 0.00945 -0.00634 0.05714 13 R13 0.06096 -0.11796 -0.00184 0.06221 14 R14 0.00099 -0.03089 0.00214 0.07264 15 R15 0.00519 0.00669 0.01300 0.07690 16 R16 0.00393 0.00546 0.01124 0.07842 17 A1 0.08760 -0.08640 -0.00483 0.07867 18 A2 -0.03842 0.01764 -0.00524 0.08164 19 A3 0.02931 0.00499 0.00989 0.08330 20 A4 -0.00394 -0.02034 0.00331 0.08458 21 A5 0.03689 0.01248 0.00181 0.09190 22 A6 -0.03191 0.00976 -0.00832 0.10107 23 A7 -0.00027 0.10383 -0.01695 0.12081 24 A8 -0.01027 -0.05453 0.01295 0.15880 25 A9 0.01078 -0.04547 0.01243 0.16120 26 A10 -0.12145 0.12819 -0.04640 0.17220 27 A11 0.01419 -0.03030 -0.00334 0.17677 28 A12 0.02876 -0.02287 0.02161 0.32642 29 A13 0.04695 -0.04528 -0.02022 0.34389 30 A14 -0.07139 0.07226 0.00195 0.34434 31 A15 0.03052 -0.02507 -0.00002 0.34436 32 A16 -0.10641 0.11272 0.00089 0.34436 33 A17 -0.01465 -0.00083 -0.00020 0.34440 34 A18 -0.02875 0.05246 0.00070 0.34441 35 A19 0.01255 -0.02464 0.00000 0.34441 36 A20 0.02837 -0.03141 0.00129 0.34442 37 A21 0.03116 -0.02418 -0.00104 0.34600 38 A22 -0.00172 0.09117 0.01272 0.37992 39 A23 0.01127 -0.02762 0.01675 0.38694 40 A24 -0.00923 -0.05838 -0.00596 0.40798 41 A25 0.11939 -0.10997 -0.00838 0.47837 42 A26 0.03678 0.01719 -0.13635 0.57961 43 A27 -0.00663 -0.01688 0.000001000.00000 44 A28 -0.01946 0.01323 0.000001000.00000 45 A29 -0.01285 0.02312 0.000001000.00000 46 A30 -0.03100 0.01050 0.000001000.00000 47 D1 0.05916 -0.05405 0.000001000.00000 48 D2 0.05512 -0.10586 0.000001000.00000 49 D3 0.02255 0.00895 0.000001000.00000 50 D4 0.01850 -0.04287 0.000001000.00000 51 D5 0.17033 -0.10363 0.000001000.00000 52 D6 0.16629 -0.15545 0.000001000.00000 53 D7 0.03886 -0.01081 0.000001000.00000 54 D8 0.03793 -0.01323 0.000001000.00000 55 D9 0.01707 -0.00028 0.000001000.00000 56 D10 0.02180 -0.01504 0.000001000.00000 57 D11 0.02087 -0.01746 0.000001000.00000 58 D12 0.00002 -0.00451 0.000001000.00000 59 D13 0.00085 -0.00606 0.000001000.00000 60 D14 -0.00008 -0.00847 0.000001000.00000 61 D15 -0.02093 0.00447 0.000001000.00000 62 D16 0.01111 -0.04313 0.000001000.00000 63 D17 0.00036 -0.02800 0.000001000.00000 64 D18 0.17394 -0.21101 0.000001000.00000 65 D19 0.01422 0.00801 0.000001000.00000 66 D20 0.00347 0.02314 0.000001000.00000 67 D21 0.17705 -0.15987 0.000001000.00000 68 D22 0.00986 0.00233 0.000001000.00000 69 D23 0.00414 -0.00339 0.000001000.00000 70 D24 0.02037 -0.00975 0.000001000.00000 71 D25 0.03920 -0.01234 0.000001000.00000 72 D26 0.03348 -0.01806 0.000001000.00000 73 D27 0.04972 -0.02442 0.000001000.00000 74 D28 0.02346 -0.00428 0.000001000.00000 75 D29 0.01774 -0.01001 0.000001000.00000 76 D30 0.03397 -0.01636 0.000001000.00000 77 D31 -0.07969 0.07001 0.000001000.00000 78 D32 -0.08308 0.01305 0.000001000.00000 79 D33 -0.00036 0.00517 0.000001000.00000 80 D34 -0.00376 -0.05179 0.000001000.00000 81 D35 -0.17337 0.19478 0.000001000.00000 82 D36 -0.17677 0.13782 0.000001000.00000 83 D37 -0.06657 0.05176 0.000001000.00000 84 D38 -0.18258 0.09874 0.000001000.00000 85 D39 -0.00752 -0.02789 0.000001000.00000 86 D40 -0.06208 0.11053 0.000001000.00000 87 D41 -0.17809 0.15751 0.000001000.00000 88 D42 -0.00303 0.03087 0.000001000.00000 RFO step: Lambda0=1.577735985D-05 Lambda=-6.24930518D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07594811 RMS(Int)= 0.00466066 Iteration 2 RMS(Cart)= 0.00524330 RMS(Int)= 0.00156640 Iteration 3 RMS(Cart)= 0.00004687 RMS(Int)= 0.00156608 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00156608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65597 -0.04113 0.00000 -0.04958 -0.04833 2.60764 R2 4.61690 0.03627 0.00000 0.03060 0.03037 4.64727 R3 2.05459 -0.00752 0.00000 -0.01856 -0.01856 2.03604 R4 2.04836 -0.01067 0.00000 -0.02579 -0.02579 2.02257 R5 2.57639 -0.01918 0.00000 -0.00716 -0.00678 2.56961 R6 2.03590 -0.01409 0.00000 0.00099 0.00099 2.03689 R7 4.70546 0.05049 0.00000 0.00727 0.00755 4.71301 R8 2.05346 -0.00642 0.00000 -0.01434 -0.01434 2.03911 R9 2.04816 -0.00844 0.00000 -0.01942 -0.01942 2.02874 R10 2.58307 -0.01740 0.00000 -0.01289 -0.01335 2.56972 R11 2.05063 -0.00752 0.00000 -0.01629 -0.01629 2.03433 R12 2.04963 -0.00782 0.00000 -0.01785 -0.01785 2.03178 R13 2.65259 -0.03673 0.00000 -0.03807 -0.03932 2.61327 R14 2.04223 -0.01256 0.00000 -0.00894 -0.00894 2.03329 R15 2.05065 -0.00981 0.00000 -0.02401 -0.02401 2.02664 R16 2.05220 -0.00855 0.00000 -0.02046 -0.02046 2.03174 A1 1.44862 0.02150 0.00000 0.06572 0.07286 1.52148 A2 2.02089 0.00149 0.00000 0.03693 0.03796 2.05885 A3 2.22193 -0.00916 0.00000 -0.06910 -0.06958 2.15235 A4 1.85229 -0.02468 0.00000 -0.06315 -0.06635 1.78594 A5 1.73005 0.00381 0.00000 -0.02769 -0.02862 1.70143 A6 1.98903 0.00605 0.00000 0.03572 0.03498 2.02402 A7 2.22048 0.01168 0.00000 -0.06921 -0.07106 2.14943 A8 2.03433 -0.00747 0.00000 0.01642 0.01584 2.05017 A9 2.02532 -0.00524 0.00000 0.04636 0.04526 2.07058 A10 1.43798 0.02036 0.00000 0.06995 0.07509 1.51308 A11 2.07419 -0.00306 0.00000 0.01070 0.01188 2.08607 A12 2.14322 -0.00344 0.00000 -0.01347 -0.01398 2.12924 A13 1.96066 -0.03073 0.00000 -0.11436 -0.11522 1.84544 A14 1.76587 0.00505 0.00000 -0.00999 -0.01335 1.75252 A15 1.95817 0.00790 0.00000 0.02584 0.02376 1.98193 A16 1.48669 0.01801 0.00000 0.05769 0.06128 1.54797 A17 1.75946 -0.02442 0.00000 -0.06286 -0.06421 1.69525 A18 1.90459 0.00087 0.00000 -0.05150 -0.05377 1.85082 A19 2.10609 -0.00278 0.00000 -0.00688 -0.00576 2.10033 A20 2.10437 -0.00302 0.00000 0.00961 0.00937 2.11375 A21 1.96877 0.00768 0.00000 0.02254 0.02003 1.98880 A22 2.19426 0.01249 0.00000 -0.04100 -0.04215 2.15211 A23 2.03986 -0.00503 0.00000 0.02336 0.02221 2.06207 A24 2.04468 -0.00881 0.00000 0.01005 0.00896 2.05364 A25 1.51357 0.02032 0.00000 0.04988 0.05229 1.56586 A26 1.72593 0.00788 0.00000 -0.02623 -0.02762 1.69831 A27 1.85256 -0.02817 0.00000 -0.06999 -0.07047 1.78209 A28 2.12348 -0.00427 0.00000 -0.00882 -0.00873 2.11475 A29 2.08338 -0.00167 0.00000 -0.00455 -0.00407 2.07931 A30 1.99776 0.00524 0.00000 0.03063 0.02919 2.02695 D1 1.77917 -0.03530 0.00000 -0.13825 -0.13581 1.64336 D2 -1.27469 -0.02018 0.00000 -0.04868 -0.04835 -1.32304 D3 -0.04586 -0.01794 0.00000 -0.09878 -0.09908 -0.14494 D4 -3.09972 -0.00282 0.00000 -0.00921 -0.01162 -3.11134 D5 -2.82570 -0.01393 0.00000 -0.12072 -0.11938 -2.94508 D6 0.40363 0.00119 0.00000 -0.03116 -0.03192 0.37171 D7 0.09460 -0.00329 0.00000 -0.04340 -0.04328 0.05132 D8 2.21607 -0.00437 0.00000 -0.04569 -0.04578 2.17029 D9 -1.99382 -0.00487 0.00000 -0.04671 -0.04568 -2.03950 D10 2.09968 0.00392 0.00000 0.01232 0.01146 2.11114 D11 -2.06203 0.00284 0.00000 0.01003 0.00896 -2.05307 D12 0.01126 0.00235 0.00000 0.00901 0.00906 0.02033 D13 -2.11813 0.00378 0.00000 0.01856 0.01841 -2.09973 D14 0.00334 0.00269 0.00000 0.01627 0.01590 0.01925 D15 2.07663 0.00220 0.00000 0.01525 0.01601 2.09264 D16 -1.86182 0.04099 0.00000 0.16819 0.16517 -1.69665 D17 0.08171 0.01659 0.00000 0.07586 0.07567 0.15738 D18 2.70348 0.02199 0.00000 0.13537 0.13396 2.83744 D19 1.19243 0.02584 0.00000 0.07777 0.07539 1.26781 D20 3.13596 0.00144 0.00000 -0.01456 -0.01411 3.12185 D21 -0.52546 0.00683 0.00000 0.04494 0.04418 -0.48128 D22 0.04638 0.00158 0.00000 0.00360 0.00179 0.04817 D23 2.14662 0.00151 0.00000 0.00563 0.00329 2.14991 D24 -2.06077 -0.00166 0.00000 -0.02144 -0.02185 -2.08262 D25 -2.01515 -0.00104 0.00000 -0.02780 -0.02707 -2.04222 D26 0.08509 -0.00111 0.00000 -0.02577 -0.02558 0.05951 D27 2.16089 -0.00429 0.00000 -0.05284 -0.05071 2.11017 D28 2.17654 0.00095 0.00000 0.00066 -0.00013 2.17641 D29 -2.00640 0.00088 0.00000 0.00268 0.00136 -2.00504 D30 0.06940 -0.00230 0.00000 -0.02438 -0.02377 0.04562 D31 1.66249 -0.03524 0.00000 -0.10297 -0.10242 1.56007 D32 -1.37535 -0.01868 0.00000 -0.01426 -0.01411 -1.38946 D33 -0.07794 -0.01738 0.00000 -0.06365 -0.06366 -0.14160 D34 -3.11578 -0.00083 0.00000 0.02507 0.02465 -3.09113 D35 -2.71140 -0.02383 0.00000 -0.12754 -0.12667 -2.83806 D36 0.53395 -0.00727 0.00000 -0.03883 -0.03835 0.49560 D37 -1.76506 0.03958 0.00000 0.13900 0.13763 -1.62743 D38 2.80030 0.01796 0.00000 0.13944 0.13850 2.93880 D39 0.09718 0.01852 0.00000 0.08628 0.08583 0.18301 D40 1.27252 0.02319 0.00000 0.05076 0.05044 1.32297 D41 -0.44530 0.00157 0.00000 0.05121 0.05131 -0.39399 D42 3.13476 0.00212 0.00000 -0.00196 -0.00136 3.13341 Item Value Threshold Converged? Maximum Force 0.050491 0.000450 NO RMS Force 0.016768 0.000300 NO Maximum Displacement 0.365944 0.001800 NO RMS Displacement 0.077459 0.001200 NO Predicted change in Energy=-3.966754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070943 -2.045589 -1.449031 2 6 0 0.494703 -0.795946 -1.551375 3 6 0 0.894589 0.270443 -0.808470 4 6 0 -0.995066 -0.273217 0.725727 5 6 0 -1.272658 -1.355047 -0.049995 6 6 0 -0.708757 -2.601032 0.154704 7 1 0 -0.411029 -0.383178 1.623340 8 1 0 -1.636095 0.589960 0.725116 9 1 0 1.788842 0.195670 -0.209243 10 1 0 0.641799 1.278394 -1.078053 11 1 0 -1.082522 -3.469380 -0.351680 12 1 0 -0.410678 -0.711875 -2.130196 13 1 0 1.960324 -2.144202 -0.848929 14 1 0 -1.818675 -1.197804 -0.963700 15 1 0 0.884420 -2.837754 -2.144175 16 1 0 -0.151531 -2.781711 1.056261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379903 0.000000 3 C 2.409445 1.359780 0.000000 4 C 3.484145 2.770894 2.494018 0.000000 5 C 2.815424 2.385435 2.813265 1.359838 0.000000 6 C 2.459230 2.759956 3.426922 2.413870 1.382883 7 H 3.794643 3.327092 2.836469 1.076522 2.118250 8 H 4.359024 3.412250 2.976296 1.075171 2.125074 9 H 2.660018 2.111733 1.079052 2.973915 3.435530 10 H 3.372039 2.132735 1.073565 2.887983 3.414244 11 H 2.805133 3.327786 4.254868 3.374006 2.144194 12 H 2.106651 1.077876 2.101340 2.947918 2.341776 13 H 1.077426 2.111698 2.639685 3.835943 3.422460 14 H 3.050275 2.420449 3.088956 2.094601 1.075972 15 H 1.070299 2.161543 3.383060 4.283183 3.352162 16 H 2.883194 3.340756 3.726558 2.667087 2.125111 6 7 8 9 10 6 C 0.000000 7 H 2.676642 0.000000 8 H 3.371611 1.804048 0.000000 9 H 3.767228 2.921106 3.571930 0.000000 10 H 4.288781 3.341675 2.985660 1.800785 0.000000 11 H 1.072451 3.725084 4.236057 4.658070 5.103162 12 H 2.979687 3.767900 3.368861 3.058036 2.485132 13 H 2.887900 3.851835 4.784087 2.431791 3.674937 14 H 2.109928 3.055790 2.466077 3.940198 3.492645 15 H 2.806973 4.679455 5.131769 3.709933 4.258891 16 H 1.075152 2.478282 3.698886 3.772446 4.655011 11 12 13 14 15 11 H 0.000000 12 H 3.349377 0.000000 13 H 3.355930 3.052025 0.000000 14 H 2.465066 1.891903 3.897393 0.000000 15 H 2.735115 2.489345 1.821056 3.374861 0.000000 16 H 1.822616 3.808528 2.914807 3.060780 3.364391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316821 1.145298 0.151518 2 6 0 -1.165615 -0.080647 -0.463567 3 6 0 -1.178212 -1.259337 0.214322 4 6 0 1.312713 -1.140324 0.178949 5 6 0 1.215192 0.066120 -0.440845 6 6 0 1.137774 1.266383 0.241605 7 1 0 1.464194 -1.194160 1.243399 8 1 0 1.644384 -2.013341 -0.353805 9 1 0 -1.455892 -1.270135 1.256978 10 1 0 -1.334621 -2.198829 -0.281089 11 1 0 1.246942 2.203176 -0.268938 12 1 0 -0.868196 -0.083746 -1.499592 13 1 0 -1.586148 1.157365 1.194669 14 1 0 1.016697 0.078964 -1.498271 15 1 0 -1.481728 2.056236 -0.385639 16 1 0 1.324179 1.279507 1.300394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5125466 3.4978943 2.2935879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3860616911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999291 -0.001356 -0.003468 0.037453 Ang= -4.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724268. 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) = -231.552091439 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011798894 0.005808964 0.017541342 2 6 0.036554183 -0.002089950 -0.032952092 3 6 0.001839747 0.006505320 0.001715761 4 6 0.003353821 0.004626666 0.005588625 5 6 -0.026201530 -0.025358440 0.030759234 6 6 0.005522421 0.012325051 -0.011660771 7 1 -0.000013634 -0.002153985 -0.002079330 8 1 0.007982081 0.004280195 -0.010323495 9 1 -0.004387948 -0.002300112 0.001748103 10 1 -0.010687424 -0.002099626 0.004466067 11 1 0.003088196 0.001629566 -0.004028389 12 1 0.013479520 0.004881917 -0.008915780 13 1 -0.002062964 -0.002152989 -0.001044201 14 1 -0.011821192 -0.004061663 0.010587100 15 1 -0.005893506 0.000295236 0.000523009 16 1 0.001047123 -0.000136149 -0.001925182 ------------------------------------------------------------------- Cartesian Forces: Max 0.036554183 RMS 0.011734118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022743086 RMS 0.008032636 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 --- -0.32292 0.00762 0.01827 0.01929 0.02698 Eigenvalues --- 0.03202 0.03470 0.04339 0.05383 0.05552 Eigenvalues --- 0.05780 0.05820 0.06400 0.07411 0.07604 Eigenvalues --- 0.07829 0.07878 0.08092 0.08216 0.08331 Eigenvalues --- 0.09253 0.09965 0.12352 0.15670 0.15979 Eigenvalues --- 0.16484 0.17527 0.31745 0.34407 0.34434 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34494 0.34602 0.37406 0.38702 0.40695 Eigenvalues --- 0.47664 0.521271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D41 1 0.58219 -0.50902 -0.20505 0.19152 0.15936 D21 D6 R10 D36 R5 1 -0.15841 -0.15552 0.14217 0.13831 0.13567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06061 -0.10750 0.00317 -0.32292 2 R2 -0.62861 0.58219 -0.00110 0.00762 3 R3 0.00426 0.00383 -0.00217 0.01827 4 R4 0.00589 0.00891 0.00059 0.01929 5 R5 -0.05418 0.13567 -0.02041 0.02698 6 R6 0.00087 -0.04422 -0.02760 0.03202 7 R7 0.48616 -0.50902 -0.01483 0.03470 8 R8 -0.00239 0.00446 0.00238 0.04339 9 R9 -0.00322 0.01106 0.01521 0.05383 10 R10 -0.05654 0.14217 0.00097 0.05552 11 R11 -0.00223 0.00665 0.00340 0.05780 12 R12 -0.00332 0.00929 -0.00898 0.05820 13 R13 0.06236 -0.11796 0.00097 0.06400 14 R14 0.00099 -0.03091 0.00264 0.07411 15 R15 0.00576 0.00653 0.00807 0.07604 16 R16 0.00441 0.00530 -0.00261 0.07829 17 A1 0.08477 -0.09035 0.00407 0.07878 18 A2 -0.03742 0.01690 -0.00459 0.08092 19 A3 0.02942 0.00561 0.00307 0.08216 20 A4 -0.00059 -0.02128 -0.00453 0.08331 21 A5 0.03914 0.01338 -0.00048 0.09253 22 A6 -0.03219 0.01004 -0.00357 0.09965 23 A7 0.00512 0.10188 -0.01116 0.12352 24 A8 -0.01238 -0.05113 0.00602 0.15670 25 A9 0.00809 -0.04298 0.00495 0.15979 26 A10 -0.12252 0.11988 -0.02463 0.16484 27 A11 0.00689 -0.02293 0.00075 0.17527 28 A12 0.03147 -0.02356 0.02151 0.31745 29 A13 0.04785 -0.04467 -0.00323 0.34407 30 A14 -0.06916 0.07710 0.00035 0.34434 31 A15 0.02641 -0.02205 0.00000 0.34436 32 A16 -0.10743 0.10680 0.00025 0.34437 33 A17 -0.01572 0.00167 -0.00003 0.34440 34 A18 -0.02316 0.05252 0.00005 0.34441 35 A19 0.00850 -0.02036 -0.00001 0.34441 36 A20 0.02653 -0.02850 -0.00098 0.34494 37 A21 0.02752 -0.02065 0.00034 0.34602 38 A22 -0.00240 0.09359 -0.01849 0.37406 39 A23 0.01160 -0.02705 0.00683 0.38702 40 A24 -0.00835 -0.05683 -0.00009 0.40695 41 A25 0.11834 -0.11097 0.01528 0.47664 42 A26 0.03619 0.01887 -0.04340 0.52127 43 A27 -0.00361 -0.01978 0.000001000.00000 44 A28 -0.01842 0.01195 0.000001000.00000 45 A29 -0.00890 0.02033 0.000001000.00000 46 A30 -0.02956 0.01010 0.000001000.00000 47 D1 0.06767 -0.06575 0.000001000.00000 48 D2 0.06140 -0.11242 0.000001000.00000 49 D3 0.02568 0.00540 0.000001000.00000 50 D4 0.01941 -0.04128 0.000001000.00000 51 D5 0.17111 -0.10885 0.000001000.00000 52 D6 0.16484 -0.15552 0.000001000.00000 53 D7 0.03918 -0.00991 0.000001000.00000 54 D8 0.04061 -0.01279 0.000001000.00000 55 D9 0.01984 -0.00140 0.000001000.00000 56 D10 0.01953 -0.01386 0.000001000.00000 57 D11 0.02096 -0.01674 0.000001000.00000 58 D12 0.00019 -0.00535 0.000001000.00000 59 D13 -0.00214 -0.00466 0.000001000.00000 60 D14 -0.00071 -0.00755 0.000001000.00000 61 D15 -0.02147 0.00384 0.000001000.00000 62 D16 0.01358 -0.04046 0.000001000.00000 63 D17 -0.00068 -0.02572 0.000001000.00000 64 D18 0.17002 -0.20505 0.000001000.00000 65 D19 0.01798 0.00619 0.000001000.00000 66 D20 0.00371 0.02093 0.000001000.00000 67 D21 0.17442 -0.15841 0.000001000.00000 68 D22 0.01516 -0.00309 0.000001000.00000 69 D23 0.00885 -0.00949 0.000001000.00000 70 D24 0.02573 -0.01588 0.000001000.00000 71 D25 0.03917 -0.00989 0.000001000.00000 72 D26 0.03286 -0.01629 0.000001000.00000 73 D27 0.04974 -0.02268 0.000001000.00000 74 D28 0.02186 -0.00184 0.000001000.00000 75 D29 0.01555 -0.00824 0.000001000.00000 76 D30 0.03243 -0.01464 0.000001000.00000 77 D31 -0.08071 0.06745 0.000001000.00000 78 D32 -0.08514 0.01424 0.000001000.00000 79 D33 0.00016 0.00388 0.000001000.00000 80 D34 -0.00427 -0.04933 0.000001000.00000 81 D35 -0.17086 0.19152 0.000001000.00000 82 D36 -0.17529 0.13831 0.000001000.00000 83 D37 -0.07204 0.05879 0.000001000.00000 84 D38 -0.18516 0.10343 0.000001000.00000 85 D39 -0.00961 -0.02487 0.000001000.00000 86 D40 -0.06559 0.11472 0.000001000.00000 87 D41 -0.17870 0.15936 0.000001000.00000 88 D42 -0.00315 0.03105 0.000001000.00000 RFO step: Lambda0=3.105839371D-05 Lambda=-3.62211450D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.07795208 RMS(Int)= 0.00420962 Iteration 2 RMS(Cart)= 0.00538407 RMS(Int)= 0.00135184 Iteration 3 RMS(Cart)= 0.00003481 RMS(Int)= 0.00135158 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00135158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60764 -0.01016 0.00000 -0.00042 0.00020 2.60784 R2 4.64727 0.01029 0.00000 -0.07983 -0.07955 4.56772 R3 2.03604 -0.00209 0.00000 -0.00786 -0.00786 2.02818 R4 2.02257 0.00047 0.00000 0.00576 0.00576 2.02833 R5 2.56961 0.00108 0.00000 0.02402 0.02426 2.59387 R6 2.03689 -0.00615 0.00000 0.00136 0.00136 2.03825 R7 4.71301 0.01495 0.00000 -0.11719 -0.11746 4.59555 R8 2.03911 -0.00251 0.00000 -0.00906 -0.00906 2.03005 R9 2.02874 -0.00058 0.00000 0.00064 0.00064 2.02939 R10 2.56972 0.00377 0.00000 0.02457 0.02428 2.59400 R11 2.03433 -0.00152 0.00000 -0.00350 -0.00350 2.03083 R12 2.03178 -0.00132 0.00000 -0.00306 -0.00306 2.02872 R13 2.61327 -0.01204 0.00000 -0.01082 -0.01141 2.60186 R14 2.03329 -0.00359 0.00000 0.00367 0.00367 2.03697 R15 2.02664 -0.00049 0.00000 0.00068 0.00068 2.02732 R16 2.03174 -0.00105 0.00000 -0.00207 -0.00207 2.02967 A1 1.52148 0.01255 0.00000 0.08678 0.09011 1.61159 A2 2.05885 0.00100 0.00000 0.01954 0.02113 2.07998 A3 2.15235 -0.00354 0.00000 -0.02891 -0.02870 2.12365 A4 1.78594 -0.01424 0.00000 -0.07825 -0.08002 1.70591 A5 1.70143 0.00208 0.00000 -0.02733 -0.02797 1.67346 A6 2.02402 0.00205 0.00000 0.01365 0.01170 2.03571 A7 2.14943 0.00851 0.00000 -0.02377 -0.02688 2.12255 A8 2.05017 -0.00393 0.00000 0.01146 0.01003 2.06020 A9 2.07058 -0.00591 0.00000 -0.00488 -0.00617 2.06442 A10 1.51308 0.01158 0.00000 0.08937 0.09132 1.60440 A11 2.08607 -0.00171 0.00000 -0.00434 -0.00222 2.08385 A12 2.12924 -0.00121 0.00000 -0.00254 -0.00205 2.12719 A13 1.84544 -0.01748 0.00000 -0.11903 -0.11972 1.72572 A14 1.75252 0.00110 0.00000 -0.03067 -0.03249 1.72003 A15 1.98193 0.00454 0.00000 0.03032 0.02639 2.00832 A16 1.54797 0.01060 0.00000 0.07498 0.07599 1.62396 A17 1.69525 -0.01255 0.00000 -0.05555 -0.05625 1.63900 A18 1.85082 -0.00247 0.00000 -0.07402 -0.07474 1.77609 A19 2.10033 -0.00129 0.00000 -0.00889 -0.00735 2.09298 A20 2.11375 -0.00132 0.00000 0.00526 0.00608 2.11983 A21 1.98880 0.00409 0.00000 0.02433 0.02092 2.00972 A22 2.15211 0.00780 0.00000 -0.01980 -0.01966 2.13245 A23 2.06207 -0.00443 0.00000 -0.00371 -0.00562 2.05645 A24 2.05364 -0.00475 0.00000 0.00811 0.00592 2.05957 A25 1.56586 0.01084 0.00000 0.06052 0.06150 1.62736 A26 1.69831 0.00333 0.00000 -0.02518 -0.02620 1.67211 A27 1.78209 -0.01497 0.00000 -0.07613 -0.07646 1.70563 A28 2.11475 -0.00161 0.00000 0.00307 0.00281 2.11757 A29 2.07931 0.00008 0.00000 0.00186 0.00331 2.08262 A30 2.02695 0.00163 0.00000 0.00955 0.00750 2.03445 D1 1.64336 -0.01995 0.00000 -0.15573 -0.15450 1.48886 D2 -1.32304 -0.01041 0.00000 -0.04065 -0.03960 -1.36265 D3 -0.14494 -0.01054 0.00000 -0.11452 -0.11513 -0.26007 D4 -3.11134 -0.00100 0.00000 0.00056 -0.00023 -3.11158 D5 -2.94508 -0.00934 0.00000 -0.13242 -0.13222 -3.07730 D6 0.37171 0.00020 0.00000 -0.01734 -0.01732 0.35439 D7 0.05132 -0.00116 0.00000 -0.02434 -0.02331 0.02801 D8 2.17029 -0.00095 0.00000 -0.01415 -0.01383 2.15646 D9 -2.03950 -0.00214 0.00000 -0.03212 -0.03004 -2.06954 D10 2.11114 0.00179 0.00000 0.01018 0.00884 2.11998 D11 -2.05307 0.00200 0.00000 0.02036 0.01832 -2.03474 D12 0.02033 0.00081 0.00000 0.00240 0.00211 0.02244 D13 -2.09973 0.00078 0.00000 -0.00526 -0.00466 -2.10439 D14 0.01925 0.00100 0.00000 0.00493 0.00482 0.02407 D15 2.09264 -0.00019 0.00000 -0.01304 -0.01139 2.08125 D16 -1.69665 0.02274 0.00000 0.17658 0.17520 -1.52145 D17 0.15738 0.00903 0.00000 0.08998 0.08939 0.24677 D18 2.83744 0.01428 0.00000 0.15711 0.15612 2.99356 D19 1.26781 0.01331 0.00000 0.06175 0.06156 1.32938 D20 3.12185 -0.00041 0.00000 -0.02485 -0.02425 3.09760 D21 -0.48128 0.00484 0.00000 0.04228 0.04248 -0.43880 D22 0.04817 -0.00003 0.00000 -0.00496 -0.00714 0.04103 D23 2.14991 -0.00052 0.00000 -0.00667 -0.00954 2.14037 D24 -2.08262 -0.00171 0.00000 -0.02352 -0.02340 -2.10602 D25 -2.04222 0.00003 0.00000 -0.01524 -0.01382 -2.05605 D26 0.05951 -0.00046 0.00000 -0.01694 -0.01622 0.04330 D27 2.11017 -0.00165 0.00000 -0.03380 -0.03008 2.08009 D28 2.17641 0.00088 0.00000 0.00716 0.00516 2.18157 D29 -2.00504 0.00039 0.00000 0.00545 0.00277 -2.00227 D30 0.04562 -0.00080 0.00000 -0.01140 -0.01110 0.03452 D31 1.56007 -0.01848 0.00000 -0.11007 -0.11019 1.44988 D32 -1.38946 -0.00932 0.00000 -0.01578 -0.01648 -1.40594 D33 -0.14160 -0.01007 0.00000 -0.08920 -0.08890 -0.23050 D34 -3.09113 -0.00092 0.00000 0.00509 0.00481 -3.08631 D35 -2.83806 -0.01498 0.00000 -0.14953 -0.14912 -2.98718 D36 0.49560 -0.00582 0.00000 -0.05524 -0.05541 0.44019 D37 -1.62743 0.02073 0.00000 0.13969 0.13924 -1.48819 D38 2.93880 0.01034 0.00000 0.13198 0.13173 3.07054 D39 0.18301 0.00970 0.00000 0.08685 0.08693 0.26994 D40 1.32297 0.01164 0.00000 0.04463 0.04418 1.36714 D41 -0.39399 0.00126 0.00000 0.03692 0.03667 -0.35732 D42 3.13341 0.00061 0.00000 -0.00820 -0.00814 3.12527 Item Value Threshold Converged? Maximum Force 0.022743 0.000450 NO RMS Force 0.008033 0.000300 NO Maximum Displacement 0.286657 0.001800 NO RMS Displacement 0.078519 0.001200 NO Predicted change in Energy=-2.351135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053995 -2.042665 -1.422122 2 6 0 0.544848 -0.777164 -1.631162 3 6 0 0.860091 0.271076 -0.802971 4 6 0 -0.959211 -0.274650 0.715672 5 6 0 -1.328507 -1.381331 -0.007614 6 6 0 -0.702274 -2.598242 0.142929 7 1 0 -0.313432 -0.382276 1.567902 8 1 0 -1.540117 0.627912 0.694540 9 1 0 1.682289 0.173487 -0.118506 10 1 0 0.577751 1.281131 -1.033931 11 1 0 -1.043329 -3.469733 -0.381579 12 1 0 -0.309299 -0.675371 -2.281888 13 1 0 1.886205 -2.168349 -0.756138 14 1 0 -1.934359 -1.229134 -0.886068 15 1 0 0.855205 -2.849498 -2.101513 16 1 0 -0.081249 -2.767461 1.002747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380008 0.000000 3 C 2.402986 1.372619 0.000000 4 C 3.427687 2.832374 2.431862 0.000000 5 C 2.848599 2.551546 2.855347 1.372685 0.000000 6 C 2.417133 2.831791 3.401278 2.406892 1.376845 7 H 3.683340 3.335655 2.724897 1.074668 2.123851 8 H 4.282715 3.424938 2.851468 1.073553 2.138891 9 H 2.646790 2.117932 1.074255 2.806101 3.390376 10 H 3.380106 2.143442 1.073904 2.800682 3.431596 11 H 2.741901 3.366555 4.218320 3.379288 2.140700 12 H 2.113589 1.078598 2.109604 3.093271 2.590268 13 H 1.073268 2.121392 2.646866 3.721386 3.393238 14 H 3.143158 2.627909 3.172772 2.104168 1.077916 15 H 1.073345 2.147585 3.379973 4.225930 3.362816 16 H 2.773824 3.360172 3.657792 2.658446 2.120811 6 7 8 9 10 6 C 0.000000 7 H 2.663128 0.000000 8 H 3.378509 1.813283 0.000000 9 H 3.665647 2.671281 3.354317 0.000000 10 H 4.251235 3.214135 2.810635 1.812425 0.000000 11 H 1.072811 3.723657 4.265621 4.557548 5.062032 12 H 3.119551 3.860933 3.474562 3.060589 2.484382 13 H 2.773690 3.664645 4.654377 2.435642 3.699748 14 H 2.109816 3.060481 2.470298 3.954319 3.554432 15 H 2.743427 4.573566 5.064372 3.708750 4.275372 16 H 1.074055 2.462198 3.708348 3.607831 4.579676 11 12 13 14 15 11 H 0.000000 12 H 3.458096 0.000000 13 H 3.227393 3.062211 0.000000 14 H 2.463478 2.212642 3.936460 0.000000 15 H 2.635772 2.472940 1.826735 3.447398 0.000000 16 H 1.826237 3.900983 2.706194 3.060733 3.243471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242862 1.181145 0.177336 2 6 0 -1.264359 -0.034998 -0.474551 3 6 0 -1.191055 -1.221025 0.212508 4 6 0 1.240324 -1.181645 0.184315 5 6 0 1.286213 0.032550 -0.454348 6 6 0 1.173393 1.223946 0.226497 7 1 0 1.326734 -1.227981 1.254501 8 1 0 1.468022 -2.095071 -0.331749 9 1 0 -1.344461 -1.224820 1.275747 10 1 0 -1.341049 -2.167491 -0.272234 11 1 0 1.275497 2.165849 -0.276811 12 1 0 -1.066651 -0.045527 -1.534821 13 1 0 -1.409558 1.209647 1.237197 14 1 0 1.144115 0.044762 -1.522786 15 1 0 -1.358516 2.107081 -0.353075 16 1 0 1.295943 1.233715 1.293492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4937015 3.4736176 2.2907646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7492141008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.000474 -0.004376 0.017984 Ang= -2.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724312. 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) = -231.577091997 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017736590 0.003368552 0.006145197 2 6 0.022942633 -0.002544399 -0.005137415 3 6 -0.010942908 0.000769795 0.001707403 4 6 0.007298542 0.002627708 -0.006896244 5 6 -0.006777133 -0.008614574 0.019074768 6 6 0.005798881 0.007719481 -0.013317622 7 1 -0.001394353 -0.001227354 0.000377541 8 1 0.003846510 0.001417331 -0.005977060 9 1 -0.000624902 -0.000538556 0.000988848 10 1 -0.005218003 -0.002345601 0.001677658 11 1 0.001135120 0.001195848 -0.000972039 12 1 0.010022768 0.002713839 -0.006110710 13 1 0.000391115 -0.001378776 -0.000337441 14 1 -0.007688918 -0.003189030 0.008329851 15 1 -0.001278819 0.001113872 0.001240382 16 1 0.000226057 -0.001088136 -0.000793116 ------------------------------------------------------------------- Cartesian Forces: Max 0.022942633 RMS 0.006918802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012088119 RMS 0.004416110 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 --- -0.32201 0.00736 0.01757 0.01965 0.02241 Eigenvalues --- 0.02997 0.03634 0.04652 0.05589 0.05682 Eigenvalues --- 0.05916 0.06040 0.06656 0.07473 0.07580 Eigenvalues --- 0.07763 0.07862 0.07920 0.08323 0.08552 Eigenvalues --- 0.09349 0.09459 0.13019 0.15276 0.15581 Eigenvalues --- 0.16395 0.17853 0.31560 0.34411 0.34434 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34488 0.34602 0.37251 0.38802 0.40678 Eigenvalues --- 0.47548 0.512571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D41 1 0.58245 -0.51604 -0.19707 0.18566 0.16049 D21 D6 R10 D36 R5 1 -0.15685 -0.15526 0.14331 0.13739 0.13591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06001 -0.10859 0.00366 -0.32201 2 R2 -0.62680 0.58245 -0.00299 0.00736 3 R3 0.00428 0.00381 0.00600 0.01757 4 R4 0.00546 0.00899 -0.00633 0.01965 5 R5 -0.05555 0.13591 -0.02618 0.02241 6 R6 0.00067 -0.04429 -0.00738 0.02997 7 R7 0.49252 -0.51604 0.00054 0.03634 8 R8 -0.00231 0.00441 0.00036 0.04652 9 R9 -0.00347 0.01106 -0.00524 0.05589 10 R10 -0.05765 0.14331 -0.00148 0.05682 11 R11 -0.00233 0.00665 0.00797 0.05916 12 R12 -0.00346 0.00927 -0.00312 0.06040 13 R13 0.06204 -0.11734 -0.00025 0.06656 14 R14 0.00070 -0.03093 0.00171 0.07473 15 R15 0.00549 0.00656 0.00001 0.07580 16 R16 0.00424 0.00532 0.00133 0.07763 17 A1 0.08174 -0.09399 0.00072 0.07862 18 A2 -0.03512 0.01543 -0.00103 0.07920 19 A3 0.02672 0.00711 -0.00238 0.08323 20 A4 0.00080 -0.02088 0.00092 0.08552 21 A5 0.03998 0.01483 -0.00244 0.09349 22 A6 -0.03040 0.00943 0.00103 0.09459 23 A7 0.00797 0.09890 -0.00432 0.13019 24 A8 -0.01338 -0.04674 0.00177 0.15276 25 A9 0.00741 -0.03979 0.00238 0.15581 26 A10 -0.12252 0.11007 -0.00756 0.16395 27 A11 -0.00027 -0.01577 0.00028 0.17853 28 A12 0.03330 -0.02382 0.00872 0.31560 29 A13 0.04911 -0.04464 0.00014 0.34411 30 A14 -0.06821 0.08298 -0.00046 0.34434 31 A15 0.02233 -0.01826 0.00002 0.34436 32 A16 -0.10702 0.09915 -0.00025 0.34437 33 A17 -0.01609 0.00353 0.00023 0.34440 34 A18 -0.02095 0.05506 0.00009 0.34441 35 A19 0.00608 -0.01771 -0.00001 0.34441 36 A20 0.02364 -0.02450 -0.00177 0.34488 37 A21 0.02432 -0.01722 -0.00032 0.34602 38 A22 -0.00442 0.09439 -0.00782 0.37251 39 A23 0.01284 -0.02567 0.00352 0.38802 40 A24 -0.00684 -0.05429 -0.00199 0.40678 41 A25 0.11556 -0.11091 0.00585 0.47548 42 A26 0.03642 0.02011 -0.02188 0.51257 43 A27 -0.00223 -0.02129 0.000001000.00000 44 A28 -0.01806 0.01124 0.000001000.00000 45 A29 -0.00531 0.01746 0.000001000.00000 46 A30 -0.02699 0.00910 0.000001000.00000 47 D1 0.07053 -0.07338 0.000001000.00000 48 D2 0.06161 -0.11454 0.000001000.00000 49 D3 0.02762 0.00253 0.000001000.00000 50 D4 0.01870 -0.03863 0.000001000.00000 51 D5 0.17281 -0.11410 0.000001000.00000 52 D6 0.16389 -0.15526 0.000001000.00000 53 D7 0.03799 -0.00874 0.000001000.00000 54 D8 0.04235 -0.01194 0.000001000.00000 55 D9 0.02179 -0.00242 0.000001000.00000 56 D10 0.01711 -0.01260 0.000001000.00000 57 D11 0.02148 -0.01580 0.000001000.00000 58 D12 0.00091 -0.00627 0.000001000.00000 59 D13 -0.00561 -0.00376 0.000001000.00000 60 D14 -0.00125 -0.00696 0.000001000.00000 61 D15 -0.02181 0.00257 0.000001000.00000 62 D16 0.01227 -0.03169 0.000001000.00000 63 D17 -0.00216 -0.02168 0.000001000.00000 64 D18 0.16658 -0.19707 0.000001000.00000 65 D19 0.01789 0.00853 0.000001000.00000 66 D20 0.00346 0.01854 0.000001000.00000 67 D21 0.17220 -0.15685 0.000001000.00000 68 D22 0.02028 -0.00760 0.000001000.00000 69 D23 0.01299 -0.01416 0.000001000.00000 70 D24 0.03012 -0.02110 0.000001000.00000 71 D25 0.03872 -0.00775 0.000001000.00000 72 D26 0.03143 -0.01431 0.000001000.00000 73 D27 0.04856 -0.02126 0.000001000.00000 74 D28 0.02045 0.00143 0.000001000.00000 75 D29 0.01316 -0.00513 0.000001000.00000 76 D30 0.03029 -0.01208 0.000001000.00000 77 D31 -0.07896 0.06097 0.000001000.00000 78 D32 -0.08431 0.01270 0.000001000.00000 79 D33 0.00157 0.00096 0.000001000.00000 80 D34 -0.00378 -0.04731 0.000001000.00000 81 D35 -0.16822 0.18566 0.000001000.00000 82 D36 -0.17358 0.13739 0.000001000.00000 83 D37 -0.07463 0.06378 0.000001000.00000 84 D38 -0.18709 0.10762 0.000001000.00000 85 D39 -0.01078 -0.02262 0.000001000.00000 86 D40 -0.06620 0.11665 0.000001000.00000 87 D41 -0.17866 0.16049 0.000001000.00000 88 D42 -0.00235 0.03024 0.000001000.00000 RFO step: Lambda0=4.150347770D-05 Lambda=-2.20050918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.06695746 RMS(Int)= 0.00234541 Iteration 2 RMS(Cart)= 0.00359806 RMS(Int)= 0.00052607 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00052604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60784 -0.00807 0.00000 -0.00783 -0.00774 2.60010 R2 4.56772 -0.00049 0.00000 -0.15890 -0.15889 4.40883 R3 2.02818 0.00026 0.00000 -0.00029 -0.00029 2.02789 R4 2.02833 -0.00139 0.00000 -0.00341 -0.00341 2.02492 R5 2.59387 -0.00285 0.00000 -0.00789 -0.00794 2.58594 R6 2.03825 -0.00399 0.00000 -0.00311 -0.00311 2.03514 R7 4.59555 -0.00118 0.00000 -0.17169 -0.17170 4.42385 R8 2.03005 0.00020 0.00000 -0.00048 -0.00048 2.02957 R9 2.02939 -0.00120 0.00000 -0.00399 -0.00399 2.02540 R10 2.59400 -0.00171 0.00000 -0.00759 -0.00755 2.58645 R11 2.03083 -0.00042 0.00000 -0.00147 -0.00147 2.02936 R12 2.02872 -0.00077 0.00000 -0.00314 -0.00314 2.02558 R13 2.60186 -0.00594 0.00000 -0.00328 -0.00338 2.59849 R14 2.03697 -0.00292 0.00000 -0.00172 -0.00172 2.03524 R15 2.02732 -0.00086 0.00000 -0.00252 -0.00252 2.02480 R16 2.02967 -0.00033 0.00000 -0.00104 -0.00104 2.02863 A1 1.61159 0.00673 0.00000 0.06965 0.06941 1.68100 A2 2.07998 0.00058 0.00000 0.00659 0.00775 2.08773 A3 2.12365 -0.00133 0.00000 -0.01118 -0.01185 2.11180 A4 1.70591 -0.00821 0.00000 -0.06258 -0.06278 1.64313 A5 1.67346 0.00253 0.00000 0.00158 0.00194 1.67540 A6 2.03571 0.00031 0.00000 0.00090 0.00039 2.03610 A7 2.12255 0.00602 0.00000 -0.00225 -0.00328 2.11927 A8 2.06020 -0.00343 0.00000 -0.00047 -0.00046 2.05974 A9 2.06442 -0.00345 0.00000 -0.00891 -0.00890 2.05551 A10 1.60440 0.00629 0.00000 0.06875 0.06833 1.67273 A11 2.08385 -0.00045 0.00000 0.00095 0.00235 2.08620 A12 2.12719 -0.00088 0.00000 -0.00868 -0.00873 2.11846 A13 1.72572 -0.00916 0.00000 -0.08109 -0.08098 1.64474 A14 1.72003 0.00103 0.00000 -0.01098 -0.01087 1.70917 A15 2.00832 0.00183 0.00000 0.01475 0.01339 2.02170 A16 1.62396 0.00567 0.00000 0.05948 0.05917 1.68313 A17 1.63900 -0.00632 0.00000 -0.03465 -0.03475 1.60425 A18 1.77609 -0.00068 0.00000 -0.04029 -0.04002 1.73607 A19 2.09298 -0.00011 0.00000 -0.00228 -0.00154 2.09144 A20 2.11983 -0.00124 0.00000 -0.00618 -0.00574 2.11409 A21 2.00972 0.00170 0.00000 0.01295 0.01183 2.02155 A22 2.13245 0.00527 0.00000 -0.00431 -0.00420 2.12826 A23 2.05645 -0.00257 0.00000 -0.00736 -0.00791 2.04855 A24 2.05957 -0.00358 0.00000 -0.00021 -0.00085 2.05872 A25 1.62736 0.00510 0.00000 0.05299 0.05236 1.67972 A26 1.67211 0.00297 0.00000 0.00096 0.00104 1.67315 A27 1.70563 -0.00793 0.00000 -0.05829 -0.05818 1.64744 A28 2.11757 -0.00094 0.00000 -0.00060 -0.00111 2.11645 A29 2.08262 0.00063 0.00000 0.00195 0.00299 2.08561 A30 2.03445 0.00017 0.00000 -0.00067 -0.00114 2.03331 D1 1.48886 -0.01134 0.00000 -0.11621 -0.11624 1.37262 D2 -1.36265 -0.00732 0.00000 -0.06904 -0.06888 -1.43152 D3 -0.26007 -0.00581 0.00000 -0.08495 -0.08519 -0.34526 D4 -3.11158 -0.00180 0.00000 -0.03778 -0.03782 3.13379 D5 -3.07730 -0.00429 0.00000 -0.07196 -0.07230 3.13359 D6 0.35439 -0.00027 0.00000 -0.02479 -0.02493 0.32945 D7 0.02801 -0.00017 0.00000 -0.01225 -0.01179 0.01622 D8 2.15646 0.00005 0.00000 -0.00451 -0.00370 2.15277 D9 -2.06954 -0.00064 0.00000 -0.01589 -0.01461 -2.08415 D10 2.11998 0.00060 0.00000 -0.00083 -0.00178 2.11820 D11 -2.03474 0.00083 0.00000 0.00691 0.00631 -2.02844 D12 0.02244 0.00014 0.00000 -0.00447 -0.00461 0.01783 D13 -2.10439 -0.00010 0.00000 -0.01139 -0.01186 -2.11625 D14 0.02407 0.00013 0.00000 -0.00365 -0.00377 0.02030 D15 2.08125 -0.00056 0.00000 -0.01503 -0.01469 2.06656 D16 -1.52145 0.01209 0.00000 0.13022 0.13005 -1.39140 D17 0.24677 0.00508 0.00000 0.07649 0.07641 0.32318 D18 2.99356 0.00697 0.00000 0.10058 0.10071 3.09426 D19 1.32938 0.00807 0.00000 0.08429 0.08415 1.41352 D20 3.09760 0.00106 0.00000 0.03056 0.03051 3.12811 D21 -0.43880 0.00295 0.00000 0.05464 0.05480 -0.38400 D22 0.04103 -0.00057 0.00000 -0.01168 -0.01276 0.02827 D23 2.14037 -0.00069 0.00000 -0.01095 -0.01233 2.12804 D24 -2.10602 -0.00074 0.00000 -0.01408 -0.01437 -2.12039 D25 -2.05605 -0.00019 0.00000 -0.01590 -0.01516 -2.07120 D26 0.04330 -0.00031 0.00000 -0.01516 -0.01473 0.02856 D27 2.08009 -0.00036 0.00000 -0.01829 -0.01677 2.06332 D28 2.18157 -0.00007 0.00000 -0.00828 -0.00885 2.17273 D29 -2.00227 -0.00019 0.00000 -0.00755 -0.00842 -2.01069 D30 0.03452 -0.00024 0.00000 -0.01067 -0.01046 0.02407 D31 1.44988 -0.01045 0.00000 -0.09371 -0.09396 1.35592 D32 -1.40594 -0.00628 0.00000 -0.04588 -0.04610 -1.45204 D33 -0.23050 -0.00643 0.00000 -0.08805 -0.08805 -0.31855 D34 -3.08631 -0.00226 0.00000 -0.04021 -0.04019 -3.12651 D35 -2.98718 -0.00786 0.00000 -0.10453 -0.10468 -3.09185 D36 0.44019 -0.00369 0.00000 -0.05669 -0.05681 0.38338 D37 -1.48819 0.01132 0.00000 0.11076 0.11090 -1.37729 D38 3.07054 0.00477 0.00000 0.07662 0.07682 -3.13583 D39 0.26994 0.00521 0.00000 0.07441 0.07451 0.34444 D40 1.36714 0.00731 0.00000 0.06173 0.06167 1.42881 D41 -0.35732 0.00075 0.00000 0.02759 0.02759 -0.32972 D42 3.12527 0.00119 0.00000 0.02538 0.02528 -3.13264 Item Value Threshold Converged? Maximum Force 0.012088 0.000450 NO RMS Force 0.004416 0.000300 NO Maximum Displacement 0.196722 0.001800 NO RMS Displacement 0.066831 0.001200 NO Predicted change in Energy=-1.265771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019031 -2.045643 -1.390117 2 6 0 0.581756 -0.768448 -1.656017 3 6 0 0.817016 0.261730 -0.786561 4 6 0 -0.918079 -0.272851 0.691259 5 6 0 -1.345847 -1.390857 0.027638 6 6 0 -0.677770 -2.589464 0.115960 7 1 0 -0.235554 -0.368845 1.514778 8 1 0 -1.473674 0.642862 0.649541 9 1 0 1.586846 0.162595 -0.044254 10 1 0 0.513844 1.264269 -1.014037 11 1 0 -1.019363 -3.456736 -0.412456 12 1 0 -0.205198 -0.643787 -2.380575 13 1 0 1.806958 -2.198945 -0.677907 14 1 0 -2.018715 -1.247744 -0.801039 15 1 0 0.824671 -2.848722 -2.072386 16 1 0 -0.007313 -2.761681 0.936474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375914 0.000000 3 C 2.393545 1.368418 0.000000 4 C 3.350719 2.829281 2.341001 0.000000 5 C 2.833977 2.633959 2.841116 1.368692 0.000000 6 C 2.333054 2.835914 3.343387 2.399045 1.375059 7 H 3.581068 3.298730 2.608005 1.073889 2.118689 8 H 4.195455 3.395907 2.730368 1.071893 2.130520 9 H 2.647655 2.115379 1.074004 2.646742 3.319499 10 H 3.369298 2.132766 1.071795 2.705768 3.404884 11 H 2.664968 3.367033 4.164040 3.371286 2.137318 12 H 2.108304 1.076950 2.098991 3.175211 2.767433 13 H 1.073114 2.122297 2.654564 3.606978 3.330313 14 H 3.195553 2.779057 3.212490 2.094940 1.077004 15 H 1.071543 2.135395 3.365757 4.160533 3.353599 16 H 2.641802 3.322798 3.576224 2.661560 2.120569 6 7 8 9 10 6 C 0.000000 7 H 2.661465 0.000000 8 H 3.371365 1.818001 0.000000 9 H 3.567630 2.456451 3.174710 0.000000 10 H 4.189045 3.102187 2.665308 1.818102 0.000000 11 H 1.071480 3.723393 4.259218 4.475204 5.000051 12 H 3.200262 3.905162 3.527903 3.052879 2.454613 13 H 2.637537 3.511266 4.538781 2.454962 3.712005 14 H 2.106950 3.052071 2.444513 3.944851 3.573434 15 H 2.667097 4.487941 4.988230 3.709752 4.258335 16 H 1.073504 2.472285 3.717990 3.471968 4.503817 11 12 13 14 15 11 H 0.000000 12 H 3.528320 0.000000 13 H 3.104930 3.060453 0.000000 14 H 2.455473 2.479626 3.944074 0.000000 15 H 2.554508 2.453029 1.825286 3.502043 0.000000 16 H 1.823995 3.940488 2.492885 3.058871 3.122981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170859 1.197768 0.183736 2 6 0 -1.313373 -0.009643 -0.460458 3 6 0 -1.169271 -1.195666 0.206740 4 6 0 1.171632 -1.198072 0.185464 5 6 0 1.320525 0.004966 -0.450026 6 6 0 1.162046 1.200829 0.209963 7 1 0 1.217244 -1.245257 1.257346 8 1 0 1.342351 -2.122076 -0.330314 9 1 0 -1.238892 -1.212055 1.278359 10 1 0 -1.322551 -2.135217 -0.285696 11 1 0 1.276032 2.136514 -0.299517 12 1 0 -1.225731 -0.023789 -1.533743 13 1 0 -1.260491 1.242673 1.252157 14 1 0 1.253665 0.008799 -1.524946 15 1 0 -1.277996 2.122443 -0.347020 16 1 0 1.232179 1.226871 1.280857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5239523 3.5661768 2.3333802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1366659132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000766 -0.002858 0.009969 Ang= 1.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724440. 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) = -231.590087366 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015197115 -0.002275535 0.005686966 2 6 0.012816293 -0.002568088 -0.002483496 3 6 -0.009744326 0.002870728 0.006232868 4 6 0.008181193 0.006279012 -0.005627928 5 6 -0.003836340 -0.006398631 0.009852164 6 6 0.008062460 0.004758946 -0.013140205 7 1 -0.001810577 -0.000261104 0.001536315 8 1 0.001349102 0.001164302 -0.002358525 9 1 0.000546012 0.000805924 -0.000384409 10 1 -0.002081748 -0.000057588 0.000536915 11 1 -0.000815824 -0.000325379 0.000477172 12 1 0.006974694 0.001415870 -0.005044541 13 1 0.001165002 -0.000793852 -0.001084733 14 1 -0.005829057 -0.003016450 0.005866887 15 1 0.000899251 -0.000234447 -0.000478007 16 1 -0.000679021 -0.001363708 0.000412558 ------------------------------------------------------------------- Cartesian Forces: Max 0.015197115 RMS 0.005244270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007476546 RMS 0.002828064 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 --- -0.32097 0.00722 0.01605 0.01831 0.02023 Eigenvalues --- 0.02986 0.03784 0.04905 0.05519 0.05750 Eigenvalues --- 0.06083 0.06125 0.06652 0.07171 0.07637 Eigenvalues --- 0.07915 0.07971 0.08000 0.08324 0.08827 Eigenvalues --- 0.09013 0.09495 0.13631 0.15083 0.15358 Eigenvalues --- 0.16378 0.18262 0.31379 0.34412 0.34435 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34492 0.34602 0.37128 0.38778 0.40668 Eigenvalues --- 0.47346 0.513281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D41 1 0.58126 -0.52337 -0.19061 0.18042 0.16114 D6 D21 R10 R5 D36 1 -0.15524 -0.15394 0.14355 0.13580 0.13532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06044 -0.10921 0.00327 -0.32097 2 R2 -0.62367 0.58126 -0.00381 0.00722 3 R3 0.00434 0.00386 -0.01249 0.01605 4 R4 0.00561 0.00900 -0.01426 0.01831 5 R5 -0.05521 0.13580 -0.00590 0.02023 6 R6 0.00079 -0.04439 -0.00267 0.02986 7 R7 0.49828 -0.52337 0.00011 0.03784 8 R8 -0.00225 0.00444 0.00001 0.04905 9 R9 -0.00331 0.01105 -0.00114 0.05519 10 R10 -0.05707 0.14355 -0.00084 0.05750 11 R11 -0.00225 0.00666 -0.00478 0.06083 12 R12 -0.00332 0.00927 0.00073 0.06125 13 R13 0.06185 -0.11654 -0.00047 0.06652 14 R14 0.00079 -0.03099 0.00070 0.07171 15 R15 0.00562 0.00658 -0.00033 0.07637 16 R16 0.00432 0.00535 0.00002 0.07915 17 A1 0.07961 -0.09771 0.00000 0.07971 18 A2 -0.03409 0.01445 0.00000 0.08000 19 A3 0.02288 0.01010 -0.00066 0.08324 20 A4 0.00199 -0.01963 0.00089 0.08827 21 A5 0.03960 0.01626 0.00044 0.09013 22 A6 -0.02946 0.00931 -0.00210 0.09495 23 A7 0.00987 0.09504 -0.00235 0.13631 24 A8 -0.01346 -0.04430 0.00084 0.15083 25 A9 0.00649 -0.03695 0.00213 0.15358 26 A10 -0.12412 0.10376 -0.00361 0.16378 27 A11 -0.00466 -0.01185 0.00050 0.18262 28 A12 0.03691 -0.02597 0.00806 0.31379 29 A13 0.05217 -0.04523 0.00033 0.34412 30 A14 -0.06915 0.08807 0.00022 0.34435 31 A15 0.01981 -0.01610 0.00000 0.34436 32 A16 -0.10839 0.09387 0.00013 0.34437 33 A17 -0.01423 0.00428 -0.00006 0.34440 34 A18 -0.02102 0.05841 -0.00015 0.34441 35 A19 0.00569 -0.01745 0.00005 0.34441 36 A20 0.02355 -0.02334 0.00035 0.34492 37 A21 0.02281 -0.01590 -0.00013 0.34602 38 A22 -0.00569 0.09303 -0.00732 0.37128 39 A23 0.01346 -0.02402 0.00226 0.38778 40 A24 -0.00541 -0.05244 -0.00022 0.40668 41 A25 0.11344 -0.11207 0.00833 0.47346 42 A26 0.03689 0.02122 -0.00526 0.51328 43 A27 -0.00084 -0.02150 0.000001000.00000 44 A28 -0.02046 0.01274 0.000001000.00000 45 A29 -0.00380 0.01616 0.000001000.00000 46 A30 -0.02588 0.00888 0.000001000.00000 47 D1 0.07257 -0.07681 0.000001000.00000 48 D2 0.06177 -0.11502 0.000001000.00000 49 D3 0.02988 0.00102 0.000001000.00000 50 D4 0.01908 -0.03719 0.000001000.00000 51 D5 0.17527 -0.11703 0.000001000.00000 52 D6 0.16447 -0.15524 0.000001000.00000 53 D7 0.03725 -0.00796 0.000001000.00000 54 D8 0.04516 -0.01220 0.000001000.00000 55 D9 0.02390 -0.00356 0.000001000.00000 56 D10 0.01479 -0.01118 0.000001000.00000 57 D11 0.02270 -0.01543 0.000001000.00000 58 D12 0.00144 -0.00679 0.000001000.00000 59 D13 -0.00940 -0.00258 0.000001000.00000 60 D14 -0.00149 -0.00683 0.000001000.00000 61 D15 -0.02275 0.00181 0.000001000.00000 62 D16 0.00776 -0.02418 0.000001000.00000 63 D17 -0.00525 -0.01810 0.000001000.00000 64 D18 0.16208 -0.19061 0.000001000.00000 65 D19 0.01483 0.01249 0.000001000.00000 66 D20 0.00181 0.01857 0.000001000.00000 67 D21 0.16914 -0.15394 0.000001000.00000 68 D22 0.02413 -0.01037 0.000001000.00000 69 D23 0.01640 -0.01755 0.000001000.00000 70 D24 0.03425 -0.02585 0.000001000.00000 71 D25 0.03849 -0.00612 0.000001000.00000 72 D26 0.03076 -0.01331 0.000001000.00000 73 D27 0.04861 -0.02161 0.000001000.00000 74 D28 0.01877 0.00556 0.000001000.00000 75 D29 0.01104 -0.00163 0.000001000.00000 76 D30 0.02889 -0.00993 0.000001000.00000 77 D31 -0.07448 0.05519 0.000001000.00000 78 D32 -0.08161 0.01009 0.000001000.00000 79 D33 0.00488 -0.00200 0.000001000.00000 80 D34 -0.00225 -0.04710 0.000001000.00000 81 D35 -0.16426 0.18042 0.000001000.00000 82 D36 -0.17139 0.13532 0.000001000.00000 83 D37 -0.07802 0.06699 0.000001000.00000 84 D38 -0.18980 0.11041 0.000001000.00000 85 D39 -0.01295 -0.02088 0.000001000.00000 86 D40 -0.06742 0.11773 0.000001000.00000 87 D41 -0.17920 0.16114 0.000001000.00000 88 D42 -0.00235 0.02985 0.000001000.00000 RFO step: Lambda0=3.333572174D-05 Lambda=-1.43113549D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.06176987 RMS(Int)= 0.00225505 Iteration 2 RMS(Cart)= 0.00332567 RMS(Int)= 0.00053041 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00053039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60010 -0.00059 0.00000 0.01157 0.01149 2.61159 R2 4.40883 -0.00292 0.00000 -0.18657 -0.18660 4.22223 R3 2.02789 0.00025 0.00000 0.00014 0.00014 2.02803 R4 2.02492 0.00032 0.00000 0.00150 0.00150 2.02642 R5 2.58594 0.00459 0.00000 0.00935 0.00929 2.59522 R6 2.03514 -0.00154 0.00000 0.00182 0.00182 2.03696 R7 4.42385 -0.00258 0.00000 -0.17091 -0.17088 4.25298 R8 2.02957 0.00005 0.00000 -0.00069 -0.00069 2.02889 R9 2.02540 0.00042 0.00000 0.00117 0.00117 2.02657 R10 2.58645 0.00488 0.00000 0.00759 0.00767 2.59412 R11 2.02936 0.00005 0.00000 -0.00019 -0.00019 2.02917 R12 2.02558 0.00039 0.00000 0.00080 0.00080 2.02639 R13 2.59849 -0.00064 0.00000 0.01106 0.01113 2.60962 R14 2.03524 -0.00127 0.00000 0.00125 0.00125 2.03649 R15 2.02480 0.00029 0.00000 0.00099 0.00099 2.02579 R16 2.02863 0.00011 0.00000 0.00017 0.00017 2.02880 A1 1.68100 0.00341 0.00000 0.06381 0.06258 1.74358 A2 2.08773 0.00019 0.00000 0.00048 0.00104 2.08877 A3 2.11180 -0.00055 0.00000 -0.00739 -0.00892 2.10288 A4 1.64313 -0.00446 0.00000 -0.04597 -0.04565 1.59748 A5 1.67540 0.00307 0.00000 0.02315 0.02363 1.69903 A6 2.03610 -0.00036 0.00000 -0.00737 -0.00736 2.02874 A7 2.11927 0.00442 0.00000 0.00377 0.00273 2.12200 A8 2.05974 -0.00305 0.00000 -0.00799 -0.00770 2.05204 A9 2.05551 -0.00178 0.00000 -0.00486 -0.00465 2.05087 A10 1.67273 0.00333 0.00000 0.06334 0.06206 1.73479 A11 2.08620 -0.00013 0.00000 0.00210 0.00313 2.08933 A12 2.11846 -0.00035 0.00000 -0.00587 -0.00666 2.11180 A13 1.64474 -0.00477 0.00000 -0.06074 -0.06035 1.58439 A14 1.70917 0.00163 0.00000 0.00973 0.01007 1.71924 A15 2.02170 0.00033 0.00000 -0.00192 -0.00217 2.01953 A16 1.68313 0.00305 0.00000 0.05297 0.05202 1.73515 A17 1.60425 -0.00342 0.00000 -0.02368 -0.02348 1.58077 A18 1.73607 0.00086 0.00000 -0.01366 -0.01330 1.72277 A19 2.09144 0.00017 0.00000 -0.00046 -0.00011 2.09132 A20 2.11409 -0.00072 0.00000 -0.00379 -0.00386 2.11023 A21 2.02155 0.00032 0.00000 -0.00218 -0.00254 2.01901 A22 2.12826 0.00372 0.00000 -0.00202 -0.00207 2.12619 A23 2.04855 -0.00092 0.00000 -0.00055 -0.00088 2.04767 A24 2.05872 -0.00321 0.00000 -0.00755 -0.00779 2.05093 A25 1.67972 0.00350 0.00000 0.05755 0.05656 1.73628 A26 1.67315 0.00292 0.00000 0.02250 0.02285 1.69600 A27 1.64744 -0.00447 0.00000 -0.04256 -0.04230 1.60515 A28 2.11645 -0.00089 0.00000 -0.00475 -0.00628 2.11017 A29 2.08561 0.00036 0.00000 -0.00274 -0.00207 2.08354 A30 2.03331 -0.00018 0.00000 -0.00568 -0.00565 2.02766 D1 1.37262 -0.00718 0.00000 -0.11062 -0.11090 1.26171 D2 -1.43152 -0.00544 0.00000 -0.07914 -0.07918 -1.51071 D3 -0.34526 -0.00403 0.00000 -0.09479 -0.09483 -0.44009 D4 3.13379 -0.00229 0.00000 -0.06331 -0.06311 3.07068 D5 3.13359 -0.00150 0.00000 -0.04438 -0.04490 3.08869 D6 0.32945 0.00024 0.00000 -0.01290 -0.01318 0.31627 D7 0.01622 0.00017 0.00000 -0.01199 -0.01168 0.00454 D8 2.15277 0.00050 0.00000 -0.00148 -0.00003 2.15273 D9 -2.08415 0.00003 0.00000 -0.01071 -0.00963 -2.09378 D10 2.11820 0.00011 0.00000 -0.00985 -0.01064 2.10755 D11 -2.02844 0.00044 0.00000 0.00067 0.00100 -2.02744 D12 0.01783 -0.00002 0.00000 -0.00856 -0.00860 0.00923 D13 -2.11625 -0.00053 0.00000 -0.02133 -0.02253 -2.13879 D14 0.02030 -0.00020 0.00000 -0.01082 -0.01089 0.00941 D15 2.06656 -0.00067 0.00000 -0.02005 -0.02049 2.04608 D16 -1.39140 0.00748 0.00000 0.12794 0.12812 -1.26328 D17 0.32318 0.00385 0.00000 0.09481 0.09485 0.41803 D18 3.09426 0.00345 0.00000 0.07659 0.07699 -3.11194 D19 1.41352 0.00550 0.00000 0.09594 0.09585 1.50938 D20 3.12811 0.00187 0.00000 0.06282 0.06258 -3.09250 D21 -0.38400 0.00147 0.00000 0.04459 0.04472 -0.33928 D22 0.02827 -0.00054 0.00000 -0.02026 -0.02107 0.00720 D23 2.12804 -0.00056 0.00000 -0.01874 -0.01973 2.10831 D24 -2.12039 -0.00083 0.00000 -0.02743 -0.02814 -2.14853 D25 -2.07120 -0.00013 0.00000 -0.02179 -0.02136 -2.09257 D26 0.02856 -0.00015 0.00000 -0.02027 -0.02001 0.00855 D27 2.06332 -0.00041 0.00000 -0.02896 -0.02843 2.03489 D28 2.17273 0.00021 0.00000 -0.00956 -0.00931 2.16342 D29 -2.01069 0.00019 0.00000 -0.00804 -0.00796 -2.01865 D30 0.02407 -0.00007 0.00000 -0.01673 -0.01637 0.00769 D31 1.35592 -0.00683 0.00000 -0.09278 -0.09304 1.26288 D32 -1.45204 -0.00478 0.00000 -0.05705 -0.05705 -1.50908 D33 -0.31855 -0.00467 0.00000 -0.09625 -0.09630 -0.41485 D34 -3.12651 -0.00262 0.00000 -0.06053 -0.06031 3.09637 D35 -3.09185 -0.00401 0.00000 -0.07548 -0.07580 3.11554 D36 0.38338 -0.00196 0.00000 -0.03976 -0.03981 0.34357 D37 -1.37729 0.00685 0.00000 0.10726 0.10756 -1.26972 D38 -3.13583 0.00133 0.00000 0.04476 0.04518 -3.09065 D39 0.34444 0.00377 0.00000 0.09099 0.09102 0.43546 D40 1.42881 0.00522 0.00000 0.07262 0.07277 1.50159 D41 -0.32972 -0.00030 0.00000 0.01012 0.01038 -0.31934 D42 -3.13264 0.00213 0.00000 0.05636 0.05622 -3.07642 Item Value Threshold Converged? Maximum Force 0.007477 0.000450 NO RMS Force 0.002828 0.000300 NO Maximum Displacement 0.215424 0.001800 NO RMS Displacement 0.061538 0.001200 NO Predicted change in Energy=-8.347267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981307 -2.060998 -1.358175 2 6 0 0.618017 -0.764210 -1.668453 3 6 0 0.771766 0.260897 -0.767590 4 6 0 -0.878803 -0.262643 0.669986 5 6 0 -1.355332 -1.397068 0.061342 6 6 0 -0.648968 -2.583580 0.077529 7 1 0 -0.169158 -0.344634 1.471677 8 1 0 -1.428373 0.657186 0.628119 9 1 0 1.500957 0.175910 0.015841 10 1 0 0.461763 1.258894 -1.008370 11 1 0 -1.012682 -3.447998 -0.441780 12 1 0 -0.091200 -0.622396 -2.467698 13 1 0 1.733323 -2.238388 -0.613366 14 1 0 -2.097776 -1.270239 -0.709406 15 1 0 0.808996 -2.856171 -2.056681 16 1 0 0.054773 -2.766832 0.867325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381995 0.000000 3 C 2.404973 1.373332 0.000000 4 C 3.287480 2.821407 2.250577 0.000000 5 C 2.813488 2.699409 2.821440 1.372751 0.000000 6 C 2.234309 2.822023 3.289949 2.406362 1.380950 7 H 3.503931 3.264369 2.503261 1.073791 2.122186 8 H 4.140102 3.388558 2.635462 1.072318 2.132260 9 H 2.676137 2.121380 1.073641 2.506690 3.261091 10 H 3.378457 2.133794 1.072415 2.632314 3.391203 11 H 2.596063 3.371442 4.128718 3.376453 2.139359 12 H 2.109713 1.077912 2.101259 3.254966 2.931586 13 H 1.073189 2.128454 2.682313 3.517636 3.271520 14 H 3.244526 2.924272 3.253004 2.098539 1.077665 15 H 1.072335 2.136233 3.373315 4.124290 3.361446 16 H 2.511875 3.279925 3.514850 2.679826 2.124678 6 7 8 9 10 6 C 0.000000 7 H 2.680811 0.000000 8 H 3.378341 1.816826 0.000000 9 H 3.498681 2.275897 3.031087 0.000000 10 H 4.144576 3.019933 2.571530 1.817082 0.000000 11 H 1.072002 3.742155 4.262631 4.434017 4.964861 12 H 3.261216 3.949925 3.606861 3.056178 2.444311 13 H 2.504357 3.398991 4.463402 2.505739 3.742175 14 H 2.107884 3.055067 2.439680 3.945656 3.610697 15 H 2.599003 4.440035 4.955568 3.737334 4.260667 16 H 1.073597 2.506478 3.739097 3.387655 4.459860 11 12 13 14 15 11 H 0.000000 12 H 3.596874 0.000000 13 H 3.005519 3.062493 0.000000 14 H 2.447792 2.745476 3.952702 0.000000 15 H 2.505330 2.443162 1.821865 3.574864 0.000000 16 H 1.821319 3.967656 2.299833 3.059304 3.021034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106390 1.212098 0.188677 2 6 0 -1.351474 0.005905 -0.439767 3 6 0 -1.134230 -1.192707 0.194404 4 6 0 1.116265 -1.210158 0.186166 5 6 0 1.347881 -0.011067 -0.440716 6 6 0 1.127859 1.196167 0.192687 7 1 0 1.130483 -1.263655 1.258529 8 1 0 1.269523 -2.138877 -0.327507 9 1 0 -1.145240 -1.236829 1.267082 10 1 0 -1.301909 -2.123439 -0.311261 11 1 0 1.269278 2.123753 -0.325745 12 1 0 -1.378832 0.001216 -1.517321 13 1 0 -1.136538 1.268885 1.259939 14 1 0 1.366613 -0.011715 -1.518217 15 1 0 -1.235984 2.136629 -0.338912 16 1 0 1.163140 1.242603 1.264699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5138070 3.6749911 2.3647850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0418689287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000084 -0.002235 0.004880 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598255515 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013062338 0.000012882 0.004766299 2 6 0.007433177 -0.001654472 0.000865931 3 6 -0.006644313 -0.000816234 0.002725909 4 6 0.004057357 0.002479730 -0.005258712 5 6 -0.000570068 -0.003646860 0.005945939 6 6 0.006837514 0.006176922 -0.010720847 7 1 -0.002210557 -0.000508803 0.001771286 8 1 -0.000253813 0.000088322 -0.000430310 9 1 0.001815524 0.000862794 -0.001617632 10 1 -0.000198658 -0.000005839 -0.000424634 11 1 -0.001600109 -0.000543593 0.001594703 12 1 0.005366810 0.000760030 -0.002390597 13 1 0.002183358 0.000070071 -0.002012842 14 1 -0.003284864 -0.001956417 0.004724222 15 1 0.002034048 0.000203596 -0.000884178 16 1 -0.001903067 -0.001522129 0.001345462 ------------------------------------------------------------------- Cartesian Forces: Max 0.013062338 RMS 0.003867042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004010051 RMS 0.001639559 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 --- -0.31987 0.00750 0.01539 0.01690 0.02023 Eigenvalues --- 0.03002 0.03914 0.05083 0.05362 0.05920 Eigenvalues --- 0.06180 0.06330 0.06607 0.06804 0.07564 Eigenvalues --- 0.08014 0.08117 0.08155 0.08369 0.08687 Eigenvalues --- 0.09194 0.09787 0.14209 0.14960 0.15197 Eigenvalues --- 0.16494 0.18721 0.31225 0.34412 0.34435 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34492 0.34602 0.37043 0.38737 0.40688 Eigenvalues --- 0.47163 0.513611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D41 1 0.58676 -0.52467 -0.18723 0.17837 0.16034 D6 D21 R10 R5 D36 1 -0.15370 -0.15194 0.14337 0.13563 0.13442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06029 -0.10962 -0.00002 -0.31987 2 R2 -0.61934 0.58676 -0.00206 0.00750 3 R3 0.00447 0.00390 -0.00777 0.01539 4 R4 0.00571 0.00903 -0.00861 0.01690 5 R5 -0.05520 0.13563 -0.00178 0.02023 6 R6 0.00083 -0.04448 -0.00147 0.03002 7 R7 0.50539 -0.52467 0.00004 0.03914 8 R8 -0.00211 0.00448 0.00001 0.05083 9 R9 -0.00322 0.01108 0.00015 0.05362 10 R10 -0.05647 0.14337 -0.00012 0.05920 11 R11 -0.00212 0.00670 0.00031 0.06180 12 R12 -0.00321 0.00930 0.00034 0.06330 13 R13 0.06128 -0.11574 0.00025 0.06607 14 R14 0.00085 -0.03104 0.00058 0.06804 15 R15 0.00573 0.00662 -0.00091 0.07564 16 R16 0.00445 0.00539 0.00002 0.08014 17 A1 0.07660 -0.10270 0.00070 0.08117 18 A2 -0.03433 0.01432 0.00017 0.08155 19 A3 0.01745 0.01523 -0.00058 0.08369 20 A4 0.00336 -0.01651 0.00033 0.08687 21 A5 0.03880 0.01653 0.00049 0.09194 22 A6 -0.02961 0.01011 -0.00151 0.09787 23 A7 0.01177 0.09028 -0.00163 0.14209 24 A8 -0.01297 -0.04209 -0.00033 0.14960 25 A9 0.00509 -0.03332 0.00128 0.15197 26 A10 -0.12590 0.09585 -0.00249 0.16494 27 A11 -0.00711 -0.01016 0.00045 0.18721 28 A12 0.04299 -0.03000 0.00256 0.31225 29 A13 0.05589 -0.04374 0.00018 0.34412 30 A14 -0.07067 0.09225 0.00009 0.34435 31 A15 0.01867 -0.01561 0.00001 0.34436 32 A16 -0.10989 0.08688 0.00016 0.34437 33 A17 -0.01152 0.00548 -0.00005 0.34440 34 A18 -0.02204 0.06251 -0.00012 0.34441 35 A19 0.00650 -0.01877 0.00001 0.34441 36 A20 0.02577 -0.02410 0.00028 0.34492 37 A21 0.02285 -0.01634 -0.00017 0.34602 38 A22 -0.00659 0.09079 -0.00284 0.37043 39 A23 0.01355 -0.02178 0.00117 0.38737 40 A24 -0.00357 -0.05069 -0.00051 0.40688 41 A25 0.11089 -0.11500 0.00423 0.47163 42 A26 0.03728 0.02135 -0.00651 0.51361 43 A27 0.00098 -0.02001 0.000001000.00000 44 A28 -0.02576 0.01665 0.000001000.00000 45 A29 -0.00478 0.01695 0.000001000.00000 46 A30 -0.02638 0.00991 0.000001000.00000 47 D1 0.07460 -0.07445 0.000001000.00000 48 D2 0.06188 -0.11156 0.000001000.00000 49 D3 0.03348 0.00280 0.000001000.00000 50 D4 0.02075 -0.03431 0.000001000.00000 51 D5 0.17742 -0.11659 0.000001000.00000 52 D6 0.16470 -0.15370 0.000001000.00000 53 D7 0.03651 -0.00668 0.000001000.00000 54 D8 0.04877 -0.01304 0.000001000.00000 55 D9 0.02600 -0.00399 0.000001000.00000 56 D10 0.01234 -0.00936 0.000001000.00000 57 D11 0.02460 -0.01572 0.000001000.00000 58 D12 0.00182 -0.00667 0.000001000.00000 59 D13 -0.01344 -0.00017 0.000001000.00000 60 D14 -0.00119 -0.00652 0.000001000.00000 61 D15 -0.02396 0.00253 0.000001000.00000 62 D16 0.00057 -0.02094 0.000001000.00000 63 D17 -0.01004 -0.01783 0.000001000.00000 64 D18 0.15634 -0.18723 0.000001000.00000 65 D19 0.00964 0.01435 0.000001000.00000 66 D20 -0.00097 0.01746 0.000001000.00000 67 D21 0.16541 -0.15194 0.000001000.00000 68 D22 0.02816 -0.01193 0.000001000.00000 69 D23 0.02055 -0.02053 0.000001000.00000 70 D24 0.03983 -0.03077 0.000001000.00000 71 D25 0.03841 -0.00362 0.000001000.00000 72 D26 0.03080 -0.01222 0.000001000.00000 73 D27 0.05008 -0.02246 0.000001000.00000 74 D28 0.01603 0.01163 0.000001000.00000 75 D29 0.00843 0.00303 0.000001000.00000 76 D30 0.02771 -0.00721 0.000001000.00000 77 D31 -0.06758 0.05239 0.000001000.00000 78 D32 -0.07732 0.00844 0.000001000.00000 79 D33 0.00978 -0.00140 0.000001000.00000 80 D34 0.00004 -0.04535 0.000001000.00000 81 D35 -0.15923 0.17837 0.000001000.00000 82 D36 -0.16897 0.13442 0.000001000.00000 83 D37 -0.08231 0.06573 0.000001000.00000 84 D38 -0.19227 0.11043 0.000001000.00000 85 D39 -0.01682 -0.02153 0.000001000.00000 86 D40 -0.06911 0.11564 0.000001000.00000 87 D41 -0.17907 0.16034 0.000001000.00000 88 D42 -0.00363 0.02838 0.000001000.00000 RFO step: Lambda0=9.445086102D-10 Lambda=-6.65155447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05333925 RMS(Int)= 0.00247679 Iteration 2 RMS(Cart)= 0.00330310 RMS(Int)= 0.00077651 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00077649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61159 -0.00265 0.00000 0.00221 0.00209 2.61368 R2 4.22223 -0.00210 0.00000 -0.19096 -0.19102 4.03121 R3 2.02803 0.00012 0.00000 0.00028 0.00028 2.02831 R4 2.02642 0.00010 0.00000 0.00123 0.00123 2.02765 R5 2.59522 0.00005 0.00000 -0.00176 -0.00173 2.59349 R6 2.03696 -0.00166 0.00000 -0.00152 -0.00152 2.03544 R7 4.25298 0.00053 0.00000 -0.16536 -0.16530 4.08767 R8 2.02889 -0.00002 0.00000 -0.00061 -0.00061 2.02828 R9 2.02657 0.00015 0.00000 0.00108 0.00108 2.02765 R10 2.59412 0.00055 0.00000 -0.00216 -0.00216 2.59196 R11 2.02917 -0.00010 0.00000 -0.00062 -0.00062 2.02855 R12 2.02639 0.00022 0.00000 0.00127 0.00127 2.02766 R13 2.60962 -0.00215 0.00000 0.00531 0.00541 2.61503 R14 2.03649 -0.00135 0.00000 -0.00161 -0.00161 2.03488 R15 2.02579 0.00021 0.00000 0.00148 0.00148 2.02727 R16 2.02880 0.00000 0.00000 0.00000 0.00000 2.02881 A1 1.74358 0.00177 0.00000 0.05820 0.05715 1.80073 A2 2.08877 -0.00040 0.00000 -0.01097 -0.01215 2.07663 A3 2.10288 -0.00047 0.00000 -0.01151 -0.01445 2.08843 A4 1.59748 -0.00105 0.00000 -0.00615 -0.00547 1.59200 A5 1.69903 0.00250 0.00000 0.04318 0.04353 1.74256 A6 2.02874 -0.00037 0.00000 -0.01410 -0.01520 2.01353 A7 2.12200 0.00163 0.00000 -0.00756 -0.00826 2.11374 A8 2.05204 -0.00131 0.00000 -0.00202 -0.00175 2.05029 A9 2.05087 -0.00045 0.00000 0.00512 0.00536 2.05623 A10 1.73479 0.00142 0.00000 0.05974 0.05879 1.79358 A11 2.08933 -0.00040 0.00000 -0.00581 -0.00605 2.08328 A12 2.11180 -0.00043 0.00000 -0.01222 -0.01461 2.09719 A13 1.58439 -0.00116 0.00000 -0.02430 -0.02376 1.56063 A14 1.71924 0.00159 0.00000 0.03526 0.03557 1.75480 A15 2.01953 0.00011 0.00000 -0.00960 -0.00995 2.00958 A16 1.73515 0.00120 0.00000 0.04806 0.04725 1.78241 A17 1.58077 -0.00107 0.00000 0.00214 0.00272 1.58349 A18 1.72277 0.00170 0.00000 0.01846 0.01867 1.74144 A19 2.09132 -0.00023 0.00000 -0.01121 -0.01199 2.07934 A20 2.11023 -0.00060 0.00000 -0.00648 -0.00781 2.10243 A21 2.01901 0.00012 0.00000 -0.00887 -0.00951 2.00950 A22 2.12619 0.00111 0.00000 -0.01140 -0.01154 2.11464 A23 2.04767 -0.00002 0.00000 0.00622 0.00612 2.05378 A24 2.05093 -0.00125 0.00000 -0.00011 -0.00006 2.05086 A25 1.73628 0.00220 0.00000 0.05820 0.05750 1.79378 A26 1.69600 0.00245 0.00000 0.04380 0.04434 1.74034 A27 1.60515 -0.00136 0.00000 -0.00841 -0.00805 1.59710 A28 2.11017 -0.00099 0.00000 -0.01515 -0.01830 2.09187 A29 2.08354 -0.00001 0.00000 -0.00771 -0.00863 2.07491 A30 2.02766 -0.00026 0.00000 -0.01280 -0.01381 2.01385 D1 1.26171 -0.00355 0.00000 -0.10293 -0.10309 1.15862 D2 -1.51071 -0.00305 0.00000 -0.09049 -0.09048 -1.60119 D3 -0.44009 -0.00327 0.00000 -0.12773 -0.12726 -0.56735 D4 3.07068 -0.00277 0.00000 -0.11528 -0.11465 2.95603 D5 3.08869 0.00047 0.00000 -0.01656 -0.01736 3.07133 D6 0.31627 0.00097 0.00000 -0.00411 -0.00475 0.31152 D7 0.00454 0.00026 0.00000 -0.01327 -0.01313 -0.00858 D8 2.15273 0.00049 0.00000 -0.00173 -0.00012 2.15262 D9 -2.09378 0.00026 0.00000 -0.01156 -0.01085 -2.10463 D10 2.10755 -0.00014 0.00000 -0.01806 -0.01861 2.08894 D11 -2.02744 0.00009 0.00000 -0.00652 -0.00560 -2.03304 D12 0.00923 -0.00014 0.00000 -0.01636 -0.01634 -0.00711 D13 -2.13879 -0.00044 0.00000 -0.02922 -0.03063 -2.16942 D14 0.00941 -0.00021 0.00000 -0.01768 -0.01762 -0.00822 D15 2.04608 -0.00044 0.00000 -0.02751 -0.02836 2.01772 D16 -1.26328 0.00374 0.00000 0.12012 0.12021 -1.14306 D17 0.41803 0.00313 0.00000 0.12565 0.12546 0.54349 D18 -3.11194 0.00100 0.00000 0.04130 0.04198 -3.06996 D19 1.50938 0.00306 0.00000 0.10625 0.10612 1.61549 D20 -3.09250 0.00245 0.00000 0.11178 0.11136 -2.98114 D21 -0.33928 0.00033 0.00000 0.02742 0.02788 -0.31141 D22 0.00720 -0.00022 0.00000 -0.02190 -0.02249 -0.01529 D23 2.10831 -0.00053 0.00000 -0.02768 -0.02831 2.08000 D24 -2.14853 -0.00045 0.00000 -0.03472 -0.03577 -2.18429 D25 -2.09257 0.00026 0.00000 -0.01784 -0.01769 -2.11026 D26 0.00855 -0.00006 0.00000 -0.02362 -0.02351 -0.01496 D27 2.03489 0.00002 0.00000 -0.03066 -0.03097 2.00392 D28 2.16342 0.00021 0.00000 -0.00702 -0.00607 2.15735 D29 -2.01865 -0.00011 0.00000 -0.01279 -0.01189 -2.03055 D30 0.00769 -0.00002 0.00000 -0.01983 -0.01935 -0.01166 D31 1.26288 -0.00401 0.00000 -0.09164 -0.09176 1.17112 D32 -1.50908 -0.00325 0.00000 -0.07570 -0.07563 -1.58471 D33 -0.41485 -0.00342 0.00000 -0.12016 -0.11986 -0.53470 D34 3.09637 -0.00266 0.00000 -0.10422 -0.10372 2.99266 D35 3.11554 -0.00134 0.00000 -0.03917 -0.03961 3.07593 D36 0.34357 -0.00059 0.00000 -0.02323 -0.02347 0.32010 D37 -1.26972 0.00349 0.00000 0.10436 0.10456 -1.16516 D38 -3.09065 -0.00061 0.00000 0.01786 0.01876 -3.07189 D39 0.43546 0.00320 0.00000 0.12699 0.12670 0.56216 D40 1.50159 0.00298 0.00000 0.08966 0.08970 1.59129 D41 -0.31934 -0.00112 0.00000 0.00315 0.00390 -0.31544 D42 -3.07642 0.00269 0.00000 0.11228 0.11184 -2.96458 Item Value Threshold Converged? Maximum Force 0.004010 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.239718 0.001800 NO RMS Displacement 0.053061 0.001200 NO Predicted change in Energy=-4.255656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941852 -2.068654 -1.326234 2 6 0 0.650793 -0.762301 -1.675074 3 6 0 0.725748 0.251374 -0.752918 4 6 0 -0.844743 -0.257095 0.644950 5 6 0 -1.362886 -1.400679 0.092635 6 6 0 -0.621832 -2.567982 0.036192 7 1 0 -0.128820 -0.338864 1.440619 8 1 0 -1.405954 0.657289 0.628991 9 1 0 1.441475 0.185824 0.044233 10 1 0 0.433593 1.248025 -1.022423 11 1 0 -1.022975 -3.431883 -0.457399 12 1 0 0.035653 -0.605626 -2.545256 13 1 0 1.686151 -2.252877 -0.575145 14 1 0 -2.178389 -1.295221 -0.602604 15 1 0 0.813373 -2.852145 -2.047994 16 1 0 0.085571 -2.771453 0.817726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383099 0.000000 3 C 2.399566 1.372416 0.000000 4 C 3.218576 2.806131 2.163103 0.000000 5 C 2.787686 2.754492 2.794034 1.371608 0.000000 6 C 2.133223 2.794368 3.222954 2.400099 1.383815 7 H 3.434238 3.239543 2.426988 1.073462 2.113630 8 H 4.094613 3.399141 2.572662 1.072991 2.127149 9 H 2.685233 2.116633 1.073318 2.404959 3.222387 10 H 3.369122 2.124744 1.072987 2.584504 3.389148 11 H 2.544368 3.378002 4.088000 3.365445 2.131635 12 H 2.108947 1.077107 2.103130 3.327759 3.089739 13 H 1.073338 2.122175 2.687982 3.446331 3.235552 14 H 3.295109 3.072209 3.293716 2.100645 1.076812 15 H 1.072988 2.129073 3.364035 4.090914 3.380110 16 H 2.413237 3.251188 3.466155 2.686509 2.121981 6 7 8 9 10 6 C 0.000000 7 H 2.680382 0.000000 8 H 3.371740 1.811665 0.000000 9 H 3.441040 2.165876 2.944838 0.000000 10 H 4.098354 2.983472 2.541667 1.811588 0.000000 11 H 1.072787 3.737480 4.248322 4.406014 4.933800 12 H 3.308626 3.998176 3.707968 3.050931 2.431748 13 H 2.408279 3.319770 4.413629 2.527995 3.745033 14 H 2.109704 3.047968 2.434292 3.964254 3.669714 15 H 2.546447 4.401674 4.940423 3.741816 4.243515 16 H 1.073599 2.520209 3.743867 3.343989 4.434352 11 12 13 14 15 11 H 0.000000 12 H 3.669818 0.000000 13 H 2.956904 3.052690 0.000000 14 H 2.433391 3.025132 3.981523 0.000000 15 H 2.497650 2.428779 1.813876 3.669306 0.000000 16 H 1.814108 4.000369 2.184232 3.053214 2.957796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063389 1.200474 0.189387 2 6 0 -1.381752 -0.000427 -0.418431 3 6 0 -1.080133 -1.199007 0.178190 4 6 0 1.082955 -1.197947 0.186161 5 6 0 1.372718 -0.006087 -0.427691 6 6 0 1.069787 1.202091 0.175203 7 1 0 1.092652 -1.249592 1.258336 8 1 0 1.267473 -2.127725 -0.316608 9 1 0 -1.073138 -1.266682 1.249349 10 1 0 -1.274115 -2.120824 -0.335549 11 1 0 1.246616 2.120412 -0.350430 12 1 0 -1.530380 0.006617 -1.485212 13 1 0 -1.079073 1.261280 1.260886 14 1 0 1.494674 -0.011242 -1.497563 15 1 0 -1.250916 2.122618 -0.326159 16 1 0 1.105089 1.270556 1.246035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592836 3.7763117 2.4022888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4518600643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000020 -0.001265 -0.003461 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602346454 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006339401 -0.003949002 0.002936283 2 6 0.001163430 0.000164572 -0.000692511 3 6 0.001394525 0.003426552 -0.000588738 4 6 -0.002053991 0.002677830 0.001618521 5 6 -0.001281422 -0.001465841 0.001127788 6 6 0.004725627 0.000839352 -0.006689419 7 1 -0.000865473 0.000025444 0.001079044 8 1 -0.000503706 0.000088767 0.000098678 9 1 0.001670202 0.000602354 -0.001233409 10 1 -0.000093530 0.000470944 0.000079240 11 1 -0.000921125 -0.001037882 0.001412069 12 1 0.001903152 0.000466733 -0.000332144 13 1 0.002102700 0.000001236 -0.001562254 14 1 -0.000983178 -0.000648159 0.001847648 15 1 0.001791387 -0.000397230 -0.000614141 16 1 -0.001709196 -0.001265671 0.001513345 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689419 RMS 0.002063266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004905585 RMS 0.001175666 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 --- -0.31855 0.00743 0.01470 0.01691 0.02026 Eigenvalues --- 0.03029 0.04071 0.05114 0.05212 0.06168 Eigenvalues --- 0.06332 0.06385 0.06511 0.06644 0.07414 Eigenvalues --- 0.07904 0.08196 0.08270 0.08414 0.08663 Eigenvalues --- 0.09659 0.10212 0.14655 0.14924 0.15120 Eigenvalues --- 0.16774 0.19108 0.31053 0.34413 0.34435 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34493 0.34602 0.36982 0.38719 0.40702 Eigenvalues --- 0.46943 0.513011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D41 1 0.59597 -0.52187 -0.18398 0.17662 0.15874 D6 D21 R10 R5 D36 1 -0.15119 -0.14928 0.14296 0.13550 0.13333 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06010 -0.11000 -0.00293 -0.31855 2 R2 -0.61413 0.59597 -0.00105 0.00743 3 R3 0.00453 0.00393 -0.00136 0.01470 4 R4 0.00574 0.00902 -0.00299 0.01691 5 R5 -0.05510 0.13550 -0.00049 0.02026 6 R6 0.00092 -0.04460 0.00000 0.03029 7 R7 0.51248 -0.52187 0.00000 0.04071 8 R8 -0.00204 0.00452 0.00082 0.05114 9 R9 -0.00320 0.01108 0.00011 0.05212 10 R10 -0.05563 0.14296 0.00000 0.06168 11 R11 -0.00205 0.00674 0.00082 0.06332 12 R12 -0.00320 0.00929 0.00130 0.06385 13 R13 0.06082 -0.11524 0.00072 0.06511 14 R14 0.00094 -0.03112 0.00254 0.06644 15 R15 0.00575 0.00661 -0.00128 0.07414 16 R16 0.00451 0.00542 -0.00012 0.07904 17 A1 0.07477 -0.10801 -0.00130 0.08196 18 A2 -0.03673 0.01746 0.00021 0.08270 19 A3 0.00988 0.02296 0.00080 0.08414 20 A4 0.00391 -0.01445 -0.00001 0.08663 21 A5 0.03667 0.01540 0.00001 0.09659 22 A6 -0.03173 0.01263 -0.00099 0.10212 23 A7 0.01353 0.08549 -0.00001 0.14655 24 A8 -0.01261 -0.04023 -0.00007 0.14924 25 A9 0.00347 -0.03005 -0.00002 0.15120 26 A10 -0.12752 0.08853 -0.00042 0.16774 27 A11 -0.00547 -0.01156 -0.00015 0.19108 28 A12 0.05301 -0.03678 0.00557 0.31053 29 A13 0.05661 -0.04146 0.00043 0.34413 30 A14 -0.07271 0.09405 0.00003 0.34435 31 A15 0.02012 -0.01799 -0.00007 0.34436 32 A16 -0.11164 0.08047 0.00005 0.34437 33 A17 -0.01093 0.00681 -0.00011 0.34440 34 A18 -0.02403 0.06507 -0.00012 0.34441 35 A19 0.01071 -0.02257 -0.00009 0.34441 36 A20 0.03178 -0.02795 0.00073 0.34493 37 A21 0.02553 -0.01976 0.00007 0.34602 38 A22 -0.00672 0.08794 -0.00579 0.36982 39 A23 0.01316 -0.01981 0.00145 0.38719 40 A24 -0.00234 -0.04912 0.00074 0.40702 41 A25 0.10965 -0.11935 0.00390 0.46943 42 A26 0.03652 0.02023 0.00158 0.51301 43 A27 0.00183 -0.01896 0.000001000.00000 44 A28 -0.03375 0.02373 0.000001000.00000 45 A29 -0.00948 0.02136 0.000001000.00000 46 A30 -0.02907 0.01281 0.000001000.00000 47 D1 0.07582 -0.06969 0.000001000.00000 48 D2 0.06252 -0.10630 0.000001000.00000 49 D3 0.03841 0.00634 0.000001000.00000 50 D4 0.02511 -0.03027 0.000001000.00000 51 D5 0.17703 -0.11458 0.000001000.00000 52 D6 0.16372 -0.15119 0.000001000.00000 53 D7 0.03567 -0.00504 0.000001000.00000 54 D8 0.05244 -0.01416 0.000001000.00000 55 D9 0.02727 -0.00265 0.000001000.00000 56 D10 0.01061 -0.00834 0.000001000.00000 57 D11 0.02737 -0.01745 0.000001000.00000 58 D12 0.00220 -0.00594 0.000001000.00000 59 D13 -0.01701 0.00328 0.000001000.00000 60 D14 -0.00025 -0.00584 0.000001000.00000 61 D15 -0.02542 0.00567 0.000001000.00000 62 D16 -0.00473 -0.02148 0.000001000.00000 63 D17 -0.01488 -0.02150 0.000001000.00000 64 D18 0.15124 -0.18398 0.000001000.00000 65 D19 0.00524 0.01322 0.000001000.00000 66 D20 -0.00491 0.01320 0.000001000.00000 67 D21 0.16122 -0.14928 0.000001000.00000 68 D22 0.03208 -0.01258 0.000001000.00000 69 D23 0.02483 -0.02295 0.000001000.00000 70 D24 0.04637 -0.03544 0.000001000.00000 71 D25 0.03845 -0.00060 0.000001000.00000 72 D26 0.03120 -0.01097 0.000001000.00000 73 D27 0.05273 -0.02346 0.000001000.00000 74 D28 0.01216 0.01882 0.000001000.00000 75 D29 0.00491 0.00845 0.000001000.00000 76 D30 0.02645 -0.00405 0.000001000.00000 77 D31 -0.06130 0.05205 0.000001000.00000 78 D32 -0.07275 0.00876 0.000001000.00000 79 D33 0.01455 0.00298 0.000001000.00000 80 D34 0.00310 -0.04031 0.000001000.00000 81 D35 -0.15515 0.17662 0.000001000.00000 82 D36 -0.16660 0.13333 0.000001000.00000 83 D37 -0.08662 0.06278 0.000001000.00000 84 D38 -0.19218 0.10937 0.000001000.00000 85 D39 -0.02229 -0.02386 0.000001000.00000 86 D40 -0.07189 0.11215 0.000001000.00000 87 D41 -0.17745 0.15874 0.000001000.00000 88 D42 -0.00756 0.02551 0.000001000.00000 RFO step: Lambda0=2.686122560D-05 Lambda=-1.19689964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02095536 RMS(Int)= 0.00038089 Iteration 2 RMS(Cart)= 0.00036329 RMS(Int)= 0.00019681 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00339 0.00000 0.01388 0.01386 2.62754 R2 4.03121 -0.00081 0.00000 -0.04660 -0.04661 3.98459 R3 2.02831 0.00036 0.00000 0.00161 0.00161 2.02993 R4 2.02765 0.00049 0.00000 0.00246 0.00246 2.03011 R5 2.59349 0.00319 0.00000 0.01181 0.01182 2.60531 R6 2.03544 -0.00075 0.00000 -0.00082 -0.00082 2.03461 R7 4.08767 0.00491 0.00000 -0.02990 -0.02988 4.05779 R8 2.02828 0.00016 0.00000 0.00078 0.00078 2.02906 R9 2.02765 0.00044 0.00000 0.00234 0.00234 2.03000 R10 2.59196 0.00341 0.00000 0.01154 0.01154 2.60350 R11 2.02855 0.00022 0.00000 0.00112 0.00112 2.02967 R12 2.02766 0.00034 0.00000 0.00191 0.00191 2.02957 R13 2.61503 0.00253 0.00000 0.01163 0.01165 2.62668 R14 2.03488 -0.00051 0.00000 -0.00058 -0.00058 2.03430 R15 2.02727 0.00053 0.00000 0.00259 0.00259 2.02987 R16 2.02881 0.00022 0.00000 0.00106 0.00106 2.02987 A1 1.80073 0.00004 0.00000 0.01028 0.01008 1.81080 A2 2.07663 -0.00061 0.00000 -0.00927 -0.00980 2.06683 A3 2.08843 0.00010 0.00000 -0.00379 -0.00416 2.08426 A4 1.59200 0.00129 0.00000 0.02845 0.02856 1.62056 A5 1.74256 0.00096 0.00000 0.01624 0.01637 1.75893 A6 2.01353 -0.00060 0.00000 -0.01342 -0.01409 1.99944 A7 2.11374 0.00244 0.00000 0.00751 0.00738 2.12112 A8 2.05029 -0.00115 0.00000 -0.00249 -0.00248 2.04781 A9 2.05623 -0.00118 0.00000 -0.00070 -0.00068 2.05555 A10 1.79358 -0.00111 0.00000 0.00913 0.00896 1.80254 A11 2.08328 -0.00033 0.00000 -0.00582 -0.00608 2.07720 A12 2.09719 0.00020 0.00000 -0.00385 -0.00424 2.09295 A13 1.56063 0.00113 0.00000 0.01425 0.01431 1.57494 A14 1.75480 0.00084 0.00000 0.02213 0.02223 1.77703 A15 2.00958 -0.00024 0.00000 -0.01126 -0.01171 1.99787 A16 1.78241 -0.00044 0.00000 0.00901 0.00882 1.79123 A17 1.58349 0.00014 0.00000 0.01398 0.01409 1.59758 A18 1.74144 0.00113 0.00000 0.02030 0.02037 1.76180 A19 2.07934 -0.00010 0.00000 -0.00719 -0.00747 2.07187 A20 2.10243 -0.00015 0.00000 -0.00270 -0.00302 2.09941 A21 2.00950 -0.00011 0.00000 -0.00987 -0.01029 1.99921 A22 2.11464 0.00200 0.00000 0.00521 0.00507 2.11971 A23 2.05378 -0.00079 0.00000 0.00080 0.00081 2.05459 A24 2.05086 -0.00112 0.00000 -0.00174 -0.00171 2.04915 A25 1.79378 0.00070 0.00000 0.01411 0.01396 1.80774 A26 1.74034 0.00115 0.00000 0.02039 0.02055 1.76089 A27 1.59710 0.00076 0.00000 0.02312 0.02317 1.62027 A28 2.09187 -0.00044 0.00000 -0.00794 -0.00846 2.08342 A29 2.07491 -0.00031 0.00000 -0.00666 -0.00721 2.06770 A30 2.01385 -0.00049 0.00000 -0.01285 -0.01355 2.00030 D1 1.15862 -0.00023 0.00000 -0.01573 -0.01584 1.14278 D2 -1.60119 -0.00029 0.00000 -0.02805 -0.02810 -1.62928 D3 -0.56735 -0.00159 0.00000 -0.05267 -0.05251 -0.61986 D4 2.95603 -0.00165 0.00000 -0.06499 -0.06477 2.89126 D5 3.07133 0.00104 0.00000 0.00970 0.00950 3.08083 D6 0.31152 0.00097 0.00000 -0.00261 -0.00276 0.30877 D7 -0.00858 0.00023 0.00000 -0.01695 -0.01697 -0.02556 D8 2.15262 0.00045 0.00000 -0.01261 -0.01266 2.13996 D9 -2.10463 0.00024 0.00000 -0.01873 -0.01875 -2.12338 D10 2.08894 -0.00003 0.00000 -0.01688 -0.01689 2.07205 D11 -2.03304 0.00019 0.00000 -0.01255 -0.01257 -2.04561 D12 -0.00711 -0.00002 0.00000 -0.01866 -0.01866 -0.02577 D13 -2.16942 -0.00027 0.00000 -0.02303 -0.02298 -2.19239 D14 -0.00822 -0.00005 0.00000 -0.01870 -0.01866 -0.02688 D15 2.01772 -0.00027 0.00000 -0.02481 -0.02475 1.99297 D16 -1.14306 0.00077 0.00000 0.03485 0.03493 -1.10814 D17 0.54349 0.00136 0.00000 0.05543 0.05534 0.59884 D18 -3.06996 0.00041 0.00000 0.00265 0.00281 -3.06715 D19 1.61549 0.00085 0.00000 0.04683 0.04687 1.66236 D20 -2.98114 0.00143 0.00000 0.06741 0.06728 -2.91385 D21 -0.31141 0.00049 0.00000 0.01464 0.01475 -0.29665 D22 -0.01529 0.00006 0.00000 -0.01939 -0.01936 -0.03465 D23 2.08000 -0.00008 0.00000 -0.02199 -0.02204 2.05796 D24 -2.18429 -0.00006 0.00000 -0.02733 -0.02735 -2.21164 D25 -2.11026 0.00024 0.00000 -0.01811 -0.01803 -2.12829 D26 -0.01496 0.00011 0.00000 -0.02071 -0.02071 -0.03567 D27 2.00392 0.00013 0.00000 -0.02605 -0.02602 1.97791 D28 2.15735 0.00019 0.00000 -0.01120 -0.01115 2.14619 D29 -2.03055 0.00006 0.00000 -0.01381 -0.01383 -2.04437 D30 -0.01166 0.00008 0.00000 -0.01915 -0.01914 -0.03080 D31 1.17112 -0.00125 0.00000 -0.01679 -0.01683 1.15429 D32 -1.58471 -0.00125 0.00000 -0.02870 -0.02871 -1.61342 D33 -0.53470 -0.00112 0.00000 -0.03654 -0.03643 -0.57113 D34 2.99266 -0.00112 0.00000 -0.04845 -0.04831 2.94435 D35 3.07593 -0.00022 0.00000 0.01346 0.01334 3.08926 D36 0.32010 -0.00022 0.00000 0.00155 0.00146 0.32156 D37 -1.16516 0.00064 0.00000 0.03285 0.03295 -1.13220 D38 -3.07189 -0.00106 0.00000 0.00149 0.00174 -3.07015 D39 0.56216 0.00186 0.00000 0.06654 0.06639 0.62856 D40 1.59129 0.00071 0.00000 0.04528 0.04533 1.63661 D41 -0.31544 -0.00099 0.00000 0.01392 0.01411 -0.30133 D42 -2.96458 0.00192 0.00000 0.07896 0.07877 -2.88581 Item Value Threshold Converged? Maximum Force 0.004906 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.080707 0.001800 NO RMS Displacement 0.020937 0.001200 NO Predicted change in Energy=-6.130435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936933 -2.077955 -1.314260 2 6 0 0.659494 -0.763823 -1.673960 3 6 0 0.711858 0.261843 -0.754176 4 6 0 -0.835077 -0.250316 0.644231 5 6 0 -1.363740 -1.400609 0.100693 6 6 0 -0.620279 -2.572182 0.018721 7 1 0 -0.123323 -0.337333 1.443873 8 1 0 -1.409150 0.657327 0.654695 9 1 0 1.442327 0.219870 0.031670 10 1 0 0.426344 1.256157 -1.043632 11 1 0 -1.041731 -3.430424 -0.470783 12 1 0 0.078361 -0.607870 -2.566811 13 1 0 1.697261 -2.256503 -0.576758 14 1 0 -2.204710 -1.299869 -0.563747 15 1 0 0.831390 -2.858524 -2.044786 16 1 0 0.062652 -2.802059 0.815329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390432 0.000000 3 C 2.416403 1.378670 0.000000 4 C 3.211848 2.805609 2.147291 0.000000 5 C 2.784597 2.765567 2.793323 1.377712 0.000000 6 C 2.108556 2.788037 3.225470 2.414220 1.389977 7 H 3.429461 3.242773 2.426512 1.074054 2.115023 8 H 4.106416 3.423680 2.576820 1.074005 2.131685 9 H 2.710526 2.118880 1.073733 2.404761 3.241100 10 H 3.383821 2.128847 1.074227 2.590276 3.401806 11 H 2.540814 3.384164 4.097343 3.376248 2.133173 12 H 2.113571 1.076671 2.107929 3.357530 3.134273 13 H 1.074192 2.123419 2.710085 3.453742 3.249803 14 H 3.322440 3.118266 3.313846 2.106339 1.076503 15 H 1.074289 2.134206 3.378853 4.100082 3.398116 16 H 2.413264 3.272184 3.503186 2.710458 2.123526 6 7 8 9 10 6 C 0.000000 7 H 2.696771 0.000000 8 H 3.384746 1.807070 0.000000 9 H 3.471320 2.180837 2.951347 0.000000 10 H 4.108551 3.004834 2.571371 1.806208 0.000000 11 H 1.074158 3.751879 4.255750 4.443833 4.944436 12 H 3.321385 4.024855 3.767162 3.049207 2.432234 13 H 2.413554 3.328767 4.433584 2.562733 3.764570 14 H 2.113875 3.047816 2.438879 3.995623 3.699460 15 H 2.539173 4.408925 4.966732 3.763167 4.254054 16 H 1.074162 2.550398 3.762892 3.413162 4.478519 11 12 13 14 15 11 H 0.000000 12 H 3.689817 0.000000 13 H 2.981844 3.049450 0.000000 14 H 2.429080 3.115051 4.017548 0.000000 15 H 2.512595 2.430022 1.807559 3.720320 0.000000 16 H 1.807924 4.031574 2.215284 3.049485 2.962163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035835 1.218589 0.194995 2 6 0 -1.386677 0.018129 -0.412546 3 6 0 -1.087564 -1.197084 0.165832 4 6 0 1.059487 -1.215663 0.192003 5 6 0 1.378552 -0.024160 -0.421682 6 6 0 1.072405 1.198367 0.164609 7 1 0 1.074756 -1.263743 1.264872 8 1 0 1.261320 -2.149101 -0.299364 9 1 0 -1.105804 -1.283100 1.235958 10 1 0 -1.309071 -2.108595 -0.357663 11 1 0 1.276362 2.105995 -0.372449 12 1 0 -1.573620 0.036742 -1.472700 13 1 0 -1.073249 1.279240 1.266820 14 1 0 1.540538 -0.036660 -1.485854 15 1 0 -1.235207 2.144571 -0.311863 16 1 0 1.141767 1.285575 1.232975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5238854 3.7889595 2.3916619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0094997332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000058 0.000237 0.005908 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.602866114 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004652064 0.000628567 0.002327686 2 6 0.001989424 0.001294593 0.001303164 3 6 0.005274124 -0.000969725 -0.005708989 4 6 -0.005953714 -0.004088000 0.002851229 5 6 0.000093865 0.000996464 0.002916638 6 6 0.003078571 0.002824562 -0.004160622 7 1 0.000666000 0.000155195 -0.000330699 8 1 -0.000033569 -0.000197819 -0.001273402 9 1 0.000007625 -0.000445412 0.000351259 10 1 -0.001014303 -0.000508997 0.000023880 11 1 -0.000608768 -0.000088071 0.000854141 12 1 -0.000249815 0.000166924 0.000579489 13 1 0.000275142 -0.000199443 0.000235333 14 1 0.000160970 0.000214362 0.000189470 15 1 0.000735109 0.000451196 -0.000361463 16 1 0.000231403 -0.000234395 0.000202885 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953714 RMS 0.002078588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083994 RMS 0.000955130 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 --- -0.31676 0.00827 0.01488 0.01523 0.02017 Eigenvalues --- 0.03027 0.04106 0.05002 0.05286 0.06104 Eigenvalues --- 0.06439 0.06475 0.06595 0.06681 0.07424 Eigenvalues --- 0.07864 0.08165 0.08247 0.08384 0.08655 Eigenvalues --- 0.09797 0.10377 0.14748 0.15011 0.15197 Eigenvalues --- 0.16883 0.19221 0.30993 0.34413 0.34435 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34492 0.34602 0.36972 0.38692 0.40737 Eigenvalues --- 0.46950 0.515721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D21 1 0.61536 -0.50995 -0.18386 0.17089 -0.15320 D41 D6 R10 R5 D36 1 0.15207 -0.14859 0.14027 0.13262 0.13179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05928 -0.11347 -0.00630 -0.31676 2 R2 -0.61405 0.61536 0.00023 0.00827 3 R3 0.00444 0.00357 -0.00033 0.01488 4 R4 0.00563 0.00840 0.00007 0.01523 5 R5 -0.05544 0.13262 -0.00029 0.02017 6 R6 0.00092 -0.04467 0.00004 0.03027 7 R7 0.51410 -0.50995 -0.00013 0.04106 8 R8 -0.00210 0.00436 -0.00067 0.05002 9 R9 -0.00331 0.01048 0.00000 0.05286 10 R10 -0.05586 0.14027 -0.00016 0.06104 11 R11 -0.00212 0.00648 -0.00006 0.06439 12 R12 -0.00330 0.00880 -0.00025 0.06475 13 R13 0.06028 -0.11804 -0.00016 0.06595 14 R14 0.00093 -0.03115 -0.00024 0.06681 15 R15 0.00563 0.00596 0.00022 0.07424 16 R16 0.00444 0.00519 0.00022 0.07864 17 A1 0.07502 -0.11231 0.00006 0.08165 18 A2 -0.03853 0.02323 0.00004 0.08247 19 A3 0.00689 0.02763 -0.00010 0.08384 20 A4 0.00255 -0.02302 -0.00010 0.08655 21 A5 0.03644 0.00944 -0.00044 0.09797 22 A6 -0.03319 0.01877 0.00064 0.10377 23 A7 0.01439 0.08201 0.00103 0.14748 24 A8 -0.01294 -0.03950 -0.00045 0.15011 25 A9 0.00254 -0.02937 0.00009 0.15197 26 A10 -0.12635 0.08311 -0.00156 0.16883 27 A11 -0.00270 -0.01151 -0.00003 0.19221 28 A12 0.05663 -0.03787 -0.00002 0.30993 29 A13 0.05530 -0.04545 0.00054 0.34413 30 A14 -0.07420 0.08750 0.00015 0.34435 31 A15 0.02197 -0.01609 -0.00002 0.34436 32 A16 -0.11115 0.07608 -0.00029 0.34438 33 A17 -0.01140 0.00191 0.00009 0.34441 34 A18 -0.02587 0.05956 0.00006 0.34441 35 A19 0.01302 -0.02197 0.00040 0.34442 36 A20 0.03527 -0.02958 0.00014 0.34492 37 A21 0.02764 -0.01858 -0.00003 0.34602 38 A22 -0.00792 0.08710 0.00027 0.36972 39 A23 0.01324 -0.02050 -0.00004 0.38692 40 A24 -0.00156 -0.04977 -0.00062 0.40737 41 A25 0.10982 -0.12471 -0.00110 0.46950 42 A26 0.03662 0.01286 -0.00575 0.51572 43 A27 0.00053 -0.02601 0.000001000.00000 44 A28 -0.03700 0.02938 0.000001000.00000 45 A29 -0.01311 0.02751 0.000001000.00000 46 A30 -0.03089 0.01912 0.000001000.00000 47 D1 0.07409 -0.06271 0.000001000.00000 48 D2 0.06173 -0.09513 0.000001000.00000 49 D3 0.03979 0.02373 0.000001000.00000 50 D4 0.02743 -0.00870 0.000001000.00000 51 D5 0.17513 -0.11616 0.000001000.00000 52 D6 0.16276 -0.14859 0.000001000.00000 53 D7 0.03536 0.00247 0.000001000.00000 54 D8 0.05347 -0.00906 0.000001000.00000 55 D9 0.02721 0.00633 0.000001000.00000 56 D10 0.01074 -0.00281 0.000001000.00000 57 D11 0.02885 -0.01434 0.000001000.00000 58 D12 0.00259 0.00105 0.000001000.00000 59 D13 -0.01744 0.01247 0.000001000.00000 60 D14 0.00067 0.00093 0.000001000.00000 61 D15 -0.02559 0.01633 0.000001000.00000 62 D16 -0.00576 -0.03304 0.000001000.00000 63 D17 -0.01586 -0.04135 0.000001000.00000 64 D18 0.15023 -0.18386 0.000001000.00000 65 D19 0.00354 -0.00239 0.000001000.00000 66 D20 -0.00656 -0.01069 0.000001000.00000 67 D21 0.15953 -0.15320 0.000001000.00000 68 D22 0.03379 -0.00596 0.000001000.00000 69 D23 0.02642 -0.01608 0.000001000.00000 70 D24 0.04904 -0.02747 0.000001000.00000 71 D25 0.03918 0.00676 0.000001000.00000 72 D26 0.03181 -0.00335 0.000001000.00000 73 D27 0.05444 -0.01474 0.000001000.00000 74 D28 0.01134 0.02491 0.000001000.00000 75 D29 0.00397 0.01479 0.000001000.00000 76 D30 0.02660 0.00340 0.000001000.00000 77 D31 -0.05967 0.05624 0.000001000.00000 78 D32 -0.07082 0.01714 0.000001000.00000 79 D33 0.01524 0.01601 0.000001000.00000 80 D34 0.00409 -0.02309 0.000001000.00000 81 D35 -0.15459 0.17089 0.000001000.00000 82 D36 -0.16573 0.13179 0.000001000.00000 83 D37 -0.08624 0.05038 0.000001000.00000 84 D38 -0.19056 0.10722 0.000001000.00000 85 D39 -0.02446 -0.04560 0.000001000.00000 86 D40 -0.07209 0.09522 0.000001000.00000 87 D41 -0.17641 0.15207 0.000001000.00000 88 D42 -0.01031 -0.00075 0.000001000.00000 RFO step: Lambda0=1.251917432D-04 Lambda=-1.29809796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643863 RMS(Int)= 0.00002385 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62754 -0.00162 0.00000 -0.00605 -0.00606 2.62148 R2 3.98459 -0.00246 0.00000 0.01199 0.01199 3.99659 R3 2.02993 0.00039 0.00000 0.00114 0.00114 2.03107 R4 2.03011 -0.00015 0.00000 -0.00004 -0.00004 2.03007 R5 2.60531 -0.00375 0.00000 -0.00336 -0.00335 2.60196 R6 2.03461 -0.00032 0.00000 -0.00138 -0.00138 2.03324 R7 4.05779 0.00508 0.00000 -0.00609 -0.00609 4.05171 R8 2.02906 0.00028 0.00000 0.00089 0.00089 2.02995 R9 2.03000 -0.00021 0.00000 -0.00015 -0.00015 2.02984 R10 2.60350 -0.00377 0.00000 -0.00304 -0.00304 2.60046 R11 2.02967 0.00018 0.00000 0.00077 0.00077 2.03044 R12 2.02957 -0.00016 0.00000 -0.00011 -0.00011 2.02946 R13 2.62668 -0.00102 0.00000 -0.00464 -0.00464 2.62204 R14 2.03430 -0.00022 0.00000 -0.00099 -0.00099 2.03330 R15 2.02987 -0.00008 0.00000 0.00003 0.00003 2.02989 R16 2.02987 0.00035 0.00000 0.00115 0.00115 2.03102 A1 1.81080 0.00101 0.00000 0.00052 0.00050 1.81131 A2 2.06683 -0.00006 0.00000 0.00197 0.00197 2.06880 A3 2.08426 -0.00043 0.00000 -0.00243 -0.00243 2.08184 A4 1.62056 -0.00034 0.00000 -0.00186 -0.00185 1.61871 A5 1.75893 0.00016 0.00000 -0.00086 -0.00086 1.75807 A6 1.99944 0.00003 0.00000 0.00176 0.00176 2.00120 A7 2.12112 -0.00029 0.00000 -0.00160 -0.00159 2.11952 A8 2.04781 0.00021 0.00000 0.00020 0.00019 2.04800 A9 2.05555 -0.00008 0.00000 -0.00005 -0.00006 2.05549 A10 1.80254 -0.00038 0.00000 0.00291 0.00291 1.80544 A11 2.07720 0.00019 0.00000 0.00021 0.00022 2.07742 A12 2.09295 -0.00015 0.00000 -0.00267 -0.00268 2.09027 A13 1.57494 -0.00030 0.00000 -0.00625 -0.00625 1.56869 A14 1.77703 -0.00003 0.00000 0.00464 0.00465 1.78168 A15 1.99787 0.00034 0.00000 0.00175 0.00175 1.99962 A16 1.79123 -0.00002 0.00000 0.00502 0.00500 1.79623 A17 1.59758 -0.00107 0.00000 -0.00781 -0.00779 1.58978 A18 1.76180 0.00029 0.00000 0.00507 0.00508 1.76688 A19 2.07187 0.00030 0.00000 -0.00030 -0.00030 2.07157 A20 2.09941 -0.00028 0.00000 -0.00258 -0.00260 2.09681 A21 1.99921 0.00039 0.00000 0.00157 0.00158 2.00079 A22 2.11971 -0.00055 0.00000 0.00000 -0.00002 2.11969 A23 2.05459 0.00014 0.00000 0.00071 0.00072 2.05531 A24 2.04915 0.00021 0.00000 -0.00086 -0.00085 2.04830 A25 1.80774 0.00112 0.00000 0.00063 0.00062 1.80836 A26 1.76089 0.00035 0.00000 -0.00026 -0.00026 1.76063 A27 1.62027 -0.00054 0.00000 -0.00248 -0.00248 1.61779 A28 2.08342 -0.00064 0.00000 -0.00320 -0.00320 2.08022 A29 2.06770 0.00013 0.00000 0.00344 0.00344 2.07114 A30 2.00030 0.00000 0.00000 0.00103 0.00103 2.00133 D1 1.14278 -0.00021 0.00000 -0.00597 -0.00596 1.13681 D2 -1.62928 0.00028 0.00000 -0.00161 -0.00160 -1.63089 D3 -0.61986 -0.00038 0.00000 -0.00476 -0.00476 -0.62462 D4 2.89126 0.00010 0.00000 -0.00040 -0.00040 2.89086 D5 3.08083 0.00049 0.00000 -0.00784 -0.00784 3.07299 D6 0.30877 0.00098 0.00000 -0.00348 -0.00348 0.30529 D7 -0.02556 0.00016 0.00000 0.00562 0.00561 -0.01994 D8 2.13996 0.00005 0.00000 0.00222 0.00222 2.14219 D9 -2.12338 -0.00003 0.00000 0.00266 0.00266 -2.12072 D10 2.07205 0.00019 0.00000 0.00721 0.00721 2.07926 D11 -2.04561 0.00008 0.00000 0.00382 0.00382 -2.04180 D12 -0.02577 0.00000 0.00000 0.00425 0.00425 -0.02152 D13 -2.19239 0.00016 0.00000 0.00845 0.00845 -2.18394 D14 -0.02688 0.00005 0.00000 0.00506 0.00506 -0.02181 D15 1.99297 -0.00002 0.00000 0.00549 0.00550 1.99846 D16 -1.10814 0.00063 0.00000 -0.00290 -0.00289 -1.11103 D17 0.59884 0.00011 0.00000 -0.00852 -0.00852 0.59032 D18 -3.06715 0.00102 0.00000 -0.00950 -0.00949 -3.07663 D19 1.66236 0.00020 0.00000 -0.00722 -0.00722 1.65514 D20 -2.91385 -0.00032 0.00000 -0.01285 -0.01285 -2.92670 D21 -0.29665 0.00059 0.00000 -0.01382 -0.01382 -0.31047 D22 -0.03465 0.00017 0.00000 0.00910 0.00911 -0.02554 D23 2.05796 0.00018 0.00000 0.00745 0.00745 2.06541 D24 -2.21164 0.00037 0.00000 0.00791 0.00790 -2.20375 D25 -2.12829 0.00011 0.00000 0.01019 0.01021 -2.11808 D26 -0.03567 0.00012 0.00000 0.00854 0.00854 -0.02713 D27 1.97791 0.00031 0.00000 0.00900 0.00899 1.98689 D28 2.14619 -0.00017 0.00000 0.00938 0.00940 2.15560 D29 -2.04437 -0.00015 0.00000 0.00773 0.00774 -2.03664 D30 -0.03080 0.00004 0.00000 0.00819 0.00818 -0.02261 D31 1.15429 -0.00134 0.00000 -0.00931 -0.00930 1.14499 D32 -1.61342 -0.00080 0.00000 -0.00867 -0.00866 -1.62208 D33 -0.57113 -0.00015 0.00000 -0.00294 -0.00293 -0.57407 D34 2.94435 0.00039 0.00000 -0.00230 -0.00230 2.94205 D35 3.08926 -0.00113 0.00000 -0.00061 -0.00061 3.08865 D36 0.32156 -0.00059 0.00000 0.00003 0.00002 0.32158 D37 -1.13220 0.00047 0.00000 0.00386 0.00387 -1.12834 D38 -3.07015 -0.00044 0.00000 0.00527 0.00527 -3.06488 D39 0.62856 0.00054 0.00000 0.00249 0.00249 0.63105 D40 1.63661 -0.00008 0.00000 0.00355 0.00355 1.64017 D41 -0.30133 -0.00099 0.00000 0.00496 0.00496 -0.29637 D42 -2.88581 -0.00001 0.00000 0.00218 0.00218 -2.88363 Item Value Threshold Converged? Maximum Force 0.005084 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.020503 0.001800 NO RMS Displacement 0.006436 0.001200 NO Predicted change in Energy=-2.392678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938157 -2.074476 -1.318134 2 6 0 0.662557 -0.762446 -1.674535 3 6 0 0.713293 0.258228 -0.751770 4 6 0 -0.837505 -0.249561 0.638991 5 6 0 -1.365150 -1.402366 0.103933 6 6 0 -0.620064 -2.570076 0.023187 7 1 0 -0.123013 -0.331329 1.437290 8 1 0 -1.415993 0.655229 0.646863 9 1 0 1.436896 0.209020 0.040624 10 1 0 0.436834 1.254519 -1.042918 11 1 0 -1.042637 -3.428384 -0.465263 12 1 0 0.080637 -0.604228 -2.565595 13 1 0 1.699755 -2.257398 -0.582136 14 1 0 -2.209199 -1.307692 -0.556629 15 1 0 0.826571 -2.852394 -2.050557 16 1 0 0.067471 -2.798916 0.816950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387227 0.000000 3 C 2.410983 1.376897 0.000000 4 C 3.211484 2.804575 2.144071 0.000000 5 C 2.789128 2.772011 2.794589 1.376102 0.000000 6 C 2.114903 2.791936 3.221444 2.410661 1.387523 7 H 3.428849 3.238277 2.416396 1.074460 2.113732 8 H 4.105426 3.423312 2.578302 1.073944 2.128627 9 H 2.703575 2.117809 1.074202 2.396088 3.232961 10 H 3.377762 2.125568 1.074147 2.591334 3.409025 11 H 2.546371 3.387810 4.093469 3.371406 2.129026 12 H 2.110244 1.075942 2.105717 3.352334 3.139061 13 H 1.074795 2.122262 2.707445 3.458360 3.255060 14 H 3.327717 3.129536 3.321317 2.104922 1.075976 15 H 1.074268 2.129830 3.372781 4.096042 3.398242 16 H 2.416918 3.272436 3.496298 2.711063 2.123946 6 7 8 9 10 6 C 0.000000 7 H 2.694204 0.000000 8 H 3.380099 1.808278 0.000000 9 H 3.457566 2.162399 2.950526 0.000000 10 H 4.108667 2.996627 2.578269 1.807555 0.000000 11 H 1.074172 3.749289 4.248779 4.431108 4.944907 12 H 3.325257 4.017342 3.761119 3.048473 2.429066 13 H 2.417798 3.333213 4.438662 2.557371 3.760433 14 H 2.110723 3.046502 2.435289 3.993888 3.715225 15 H 2.544184 4.407103 4.960704 3.757365 4.246642 16 H 1.074770 2.551489 3.763073 3.394951 4.475028 11 12 13 14 15 11 H 0.000000 12 H 3.694455 0.000000 13 H 2.984223 3.047725 0.000000 14 H 2.422096 3.126364 4.022750 0.000000 15 H 2.517709 2.424033 1.809069 3.719385 0.000000 16 H 1.809044 4.032175 2.216988 3.048556 2.966764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044836 1.212555 0.190923 2 6 0 -1.389092 0.011817 -0.412496 3 6 0 -1.081412 -1.198045 0.168377 4 6 0 1.062532 -1.210793 0.187843 5 6 0 1.382752 -0.017933 -0.418951 6 6 0 1.069904 1.199775 0.168020 7 1 0 1.072878 -1.262771 1.260995 8 1 0 1.270751 -2.140684 -0.307438 9 1 0 -1.089354 -1.278997 1.239495 10 1 0 -1.306995 -2.111252 -0.350233 11 1 0 1.272279 2.107644 -0.369254 12 1 0 -1.573954 0.026498 -1.472337 13 1 0 -1.084311 1.278261 1.262982 14 1 0 1.551961 -0.025713 -1.481511 15 1 0 -1.244846 2.134843 -0.322334 16 1 0 1.132508 1.287911 1.237339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392328 3.7811282 2.3916316 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1144960961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000090 0.000384 -0.001984 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.602822619 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003540555 -0.001552027 0.002140706 2 6 0.000829791 0.000679836 0.000799806 3 6 0.005063287 0.001210508 -0.003615260 4 6 -0.004487273 -0.001674107 0.003802429 5 6 -0.000221435 0.000146808 0.001465163 6 6 0.003055699 0.000959626 -0.003684797 7 1 -0.000036424 0.000232712 -0.000233064 8 1 0.000199743 0.000055700 -0.001053005 9 1 0.000310921 -0.000076680 -0.000537540 10 1 -0.001180633 -0.000272595 0.000530781 11 1 -0.000236070 -0.000362439 0.000910195 12 1 -0.000228995 0.000388069 -0.000070728 13 1 -0.000265279 -0.000212041 -0.000016685 14 1 -0.000178731 0.000349546 -0.000060518 15 1 0.000901623 0.000104026 -0.000102125 16 1 0.000014331 0.000023059 -0.000275360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005063287 RMS 0.001650444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004483275 RMS 0.000669246 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 --- -0.23344 -0.00285 0.01323 0.01861 0.01935 Eigenvalues --- 0.03129 0.04085 0.04934 0.05283 0.06118 Eigenvalues --- 0.06445 0.06587 0.06665 0.06708 0.07414 Eigenvalues --- 0.07828 0.08239 0.08263 0.08437 0.08677 Eigenvalues --- 0.09832 0.10421 0.14601 0.14998 0.15183 Eigenvalues --- 0.16550 0.19237 0.31661 0.34427 0.34435 Eigenvalues --- 0.34436 0.34439 0.34440 0.34441 0.34480 Eigenvalues --- 0.34535 0.34603 0.37316 0.38727 0.40752 Eigenvalues --- 0.47093 0.507011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D36 R10 1 0.63056 -0.45269 0.19281 0.15079 0.14963 R5 A25 D6 D18 A1 1 0.14382 -0.14086 -0.13600 -0.13005 -0.12944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05934 -0.09859 -0.00524 -0.23344 2 R2 -0.61557 0.63056 -0.00068 -0.00285 3 R3 0.00433 -0.00231 0.00021 0.01323 4 R4 0.00555 0.00743 -0.00079 0.01861 5 R5 -0.05539 0.14382 -0.00004 0.01935 6 R6 0.00090 -0.04115 0.00057 0.03129 7 R7 0.51352 -0.45269 -0.00002 0.04085 8 R8 -0.00221 -0.00059 -0.00030 0.04934 9 R9 -0.00339 0.01028 0.00006 0.05283 10 R10 -0.05598 0.14963 -0.00011 0.06118 11 R11 -0.00222 0.00161 -0.00004 0.06445 12 R12 -0.00338 0.00875 -0.00011 0.06587 13 R13 0.06027 -0.10929 -0.00014 0.06665 14 R14 0.00090 -0.02816 0.00067 0.06708 15 R15 0.00555 0.00540 0.00005 0.07414 16 R16 0.00433 -0.00095 -0.00019 0.07828 17 A1 0.07615 -0.12944 0.00038 0.08239 18 A2 -0.03851 0.01651 -0.00024 0.08263 19 A3 0.00685 0.05013 -0.00044 0.08437 20 A4 0.00179 -0.03152 0.00023 0.08677 21 A5 0.03651 0.01331 0.00020 0.09832 22 A6 -0.03310 0.01339 -0.00030 0.10421 23 A7 0.01369 0.11046 0.00018 0.14601 24 A8 -0.01263 -0.04665 -0.00004 0.14998 25 A9 0.00275 -0.03855 0.00006 0.15183 26 A10 -0.12569 0.06168 -0.00069 0.16550 27 A11 -0.00298 -0.01183 -0.00003 0.19237 28 A12 0.05726 -0.02380 0.00204 0.31661 29 A13 0.05436 -0.00869 -0.00008 0.34427 30 A14 -0.07415 0.06070 0.00001 0.34435 31 A15 0.02182 -0.02364 0.00000 0.34436 32 A16 -0.11091 0.04778 0.00002 0.34439 33 A17 -0.01170 0.03829 0.00002 0.34440 34 A18 -0.02606 0.03384 -0.00001 0.34441 35 A19 0.01290 -0.01601 0.00016 0.34480 36 A20 0.03590 -0.02006 -0.00048 0.34535 37 A21 0.02764 -0.02448 0.00010 0.34603 38 A22 -0.00760 0.09692 -0.00155 0.37316 39 A23 0.01287 -0.02960 0.00040 0.38727 40 A24 -0.00176 -0.04947 0.00014 0.40752 41 A25 0.11071 -0.14086 0.00074 0.47093 42 A26 0.03687 0.01602 -0.00111 0.50701 43 A27 -0.00045 -0.03532 0.000001000.00000 44 A28 -0.03706 0.05455 0.000001000.00000 45 A29 -0.01290 0.01272 0.000001000.00000 46 A30 -0.03075 0.01934 0.000001000.00000 47 D1 0.07268 -0.02091 0.000001000.00000 48 D2 0.06096 -0.08659 0.000001000.00000 49 D3 0.03843 0.08861 0.000001000.00000 50 D4 0.02670 0.02294 0.000001000.00000 51 D5 0.17415 -0.07032 0.000001000.00000 52 D6 0.16243 -0.13600 0.000001000.00000 53 D7 0.03520 -0.03365 0.000001000.00000 54 D8 0.05351 -0.02231 0.000001000.00000 55 D9 0.02712 -0.00843 0.000001000.00000 56 D10 0.01051 -0.05189 0.000001000.00000 57 D11 0.02882 -0.04055 0.000001000.00000 58 D12 0.00243 -0.02667 0.000001000.00000 59 D13 -0.01781 -0.04356 0.000001000.00000 60 D14 0.00049 -0.03222 0.000001000.00000 61 D15 -0.02590 -0.01835 0.000001000.00000 62 D16 -0.00353 -0.02137 0.000001000.00000 63 D17 -0.01429 0.00106 0.000001000.00000 64 D18 0.15142 -0.13005 0.000001000.00000 65 D19 0.00510 0.04310 0.000001000.00000 66 D20 -0.00566 0.06554 0.000001000.00000 67 D21 0.16005 -0.06558 0.000001000.00000 68 D22 0.03305 -0.07125 0.000001000.00000 69 D23 0.02621 -0.07001 0.000001000.00000 70 D24 0.04888 -0.08246 0.000001000.00000 71 D25 0.03818 -0.06492 0.000001000.00000 72 D26 0.03134 -0.06368 0.000001000.00000 73 D27 0.05402 -0.07612 0.000001000.00000 74 D28 0.01024 -0.04455 0.000001000.00000 75 D29 0.00340 -0.04330 0.000001000.00000 76 D30 0.02607 -0.05575 0.000001000.00000 77 D31 -0.06089 0.12595 0.000001000.00000 78 D32 -0.07121 0.08393 0.000001000.00000 79 D33 0.01407 0.05762 0.000001000.00000 80 D34 0.00376 0.01560 0.000001000.00000 81 D35 -0.15555 0.19281 0.000001000.00000 82 D36 -0.16586 0.15079 0.000001000.00000 83 D37 -0.08455 0.02555 0.000001000.00000 84 D38 -0.18919 0.07720 0.000001000.00000 85 D39 -0.02288 -0.09702 0.000001000.00000 86 D40 -0.07127 0.07131 0.000001000.00000 87 D41 -0.17591 0.12296 0.000001000.00000 88 D42 -0.00960 -0.05125 0.000001000.00000 RFO step: Lambda0=1.174794642D-04 Lambda=-3.00525145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09242649 RMS(Int)= 0.00387030 Iteration 2 RMS(Cart)= 0.00482012 RMS(Int)= 0.00109824 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00109822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00080 0.00000 -0.00648 -0.00615 2.61533 R2 3.99659 -0.00248 0.00000 -0.13128 -0.13072 3.86586 R3 2.03107 -0.00016 0.00000 0.00559 0.00559 2.03665 R4 2.03007 -0.00010 0.00000 0.00147 0.00147 2.03154 R5 2.60196 -0.00071 0.00000 -0.01074 -0.01068 2.59128 R6 2.03324 0.00024 0.00000 -0.00607 -0.00607 2.02717 R7 4.05171 0.00448 0.00000 0.01720 0.01664 4.06835 R8 2.02995 -0.00018 0.00000 0.00495 0.00495 2.03490 R9 2.02984 -0.00009 0.00000 0.00031 0.00031 2.03015 R10 2.60046 -0.00071 0.00000 -0.01827 -0.01856 2.58190 R11 2.03044 -0.00022 0.00000 0.00509 0.00509 2.03552 R12 2.02946 -0.00007 0.00000 0.00001 0.00001 2.02947 R13 2.62204 0.00071 0.00000 0.00033 0.00027 2.62231 R14 2.03330 0.00021 0.00000 -0.00556 -0.00556 2.02774 R15 2.02989 -0.00003 0.00000 0.00030 0.00030 2.03019 R16 2.03102 -0.00020 0.00000 0.00583 0.00583 2.03685 A1 1.81131 0.00049 0.00000 0.01600 0.01346 1.82477 A2 2.06880 -0.00006 0.00000 -0.03275 -0.03308 2.03572 A3 2.08184 -0.00002 0.00000 0.00305 0.00215 2.08399 A4 1.61871 -0.00014 0.00000 0.02683 0.02770 1.64641 A5 1.75807 0.00007 0.00000 0.03485 0.03589 1.79396 A6 2.00120 -0.00016 0.00000 -0.01258 -0.01418 1.98702 A7 2.11952 0.00048 0.00000 -0.01602 -0.01690 2.10262 A8 2.04800 -0.00016 0.00000 0.00455 0.00461 2.05261 A9 2.05549 -0.00036 0.00000 0.02071 0.02096 2.07645 A10 1.80544 -0.00078 0.00000 0.00476 0.00088 1.80633 A11 2.07742 -0.00006 0.00000 0.02035 0.02081 2.09822 A12 2.09027 0.00030 0.00000 -0.01594 -0.01556 2.07470 A13 1.56869 0.00044 0.00000 -0.01703 -0.01626 1.55243 A14 1.78168 -0.00028 0.00000 -0.00107 0.00102 1.78270 A15 1.99962 0.00008 0.00000 0.00315 0.00285 2.00247 A16 1.79623 -0.00038 0.00000 -0.03043 -0.03437 1.76186 A17 1.58978 -0.00040 0.00000 0.03231 0.03295 1.62273 A18 1.76688 0.00009 0.00000 -0.02795 -0.02555 1.74133 A19 2.07157 0.00020 0.00000 -0.01014 -0.00997 2.06160 A20 2.09681 0.00001 0.00000 0.01755 0.01762 2.11444 A21 2.00079 0.00014 0.00000 0.00649 0.00641 2.00720 A22 2.11969 0.00020 0.00000 -0.03181 -0.03464 2.08505 A23 2.05531 -0.00024 0.00000 0.01569 0.01705 2.07236 A24 2.04830 -0.00004 0.00000 0.01400 0.01508 2.06338 A25 1.80836 0.00083 0.00000 0.01551 0.01240 1.82076 A26 1.76063 0.00015 0.00000 0.04314 0.04450 1.80513 A27 1.61779 -0.00039 0.00000 0.02062 0.02171 1.63950 A28 2.08022 -0.00024 0.00000 -0.01115 -0.01163 2.06859 A29 2.07114 0.00001 0.00000 -0.01955 -0.02015 2.05098 A30 2.00133 -0.00012 0.00000 -0.01169 -0.01341 1.98792 D1 1.13681 0.00019 0.00000 0.05100 0.04984 1.18666 D2 -1.63089 0.00038 0.00000 0.01881 0.01858 -1.61231 D3 -0.62462 0.00008 0.00000 0.02101 0.02121 -0.60341 D4 2.89086 0.00027 0.00000 -0.01118 -0.01005 2.88081 D5 3.07299 0.00061 0.00000 0.10684 0.10555 -3.10465 D6 0.30529 0.00080 0.00000 0.07465 0.07429 0.37957 D7 -0.01994 0.00013 0.00000 -0.11874 -0.11911 -0.13905 D8 2.14219 0.00026 0.00000 -0.10676 -0.10686 2.03533 D9 -2.12072 0.00007 0.00000 -0.10767 -0.10749 -2.22821 D10 2.07926 0.00011 0.00000 -0.14154 -0.14206 1.93720 D11 -2.04180 0.00024 0.00000 -0.12956 -0.12981 -2.17160 D12 -0.02152 0.00006 0.00000 -0.13046 -0.13043 -0.15196 D13 -2.18394 -0.00008 0.00000 -0.14317 -0.14346 -2.32740 D14 -0.02181 0.00005 0.00000 -0.13119 -0.13121 -0.15302 D15 1.99846 -0.00013 0.00000 -0.13210 -0.13184 1.86663 D16 -1.11103 0.00035 0.00000 0.09277 0.09420 -1.01683 D17 0.59032 0.00039 0.00000 0.08178 0.08185 0.67217 D18 -3.07663 0.00110 0.00000 0.09862 0.09995 -2.97669 D19 1.65514 0.00020 0.00000 0.12173 0.12238 1.77752 D20 -2.92670 0.00024 0.00000 0.11074 0.11004 -2.81667 D21 -0.31047 0.00095 0.00000 0.12759 0.12813 -0.18234 D22 -0.02554 0.00008 0.00000 -0.15706 -0.15603 -0.18157 D23 2.06541 0.00012 0.00000 -0.16334 -0.16320 1.90221 D24 -2.20375 0.00018 0.00000 -0.15251 -0.15257 -2.35632 D25 -2.11808 0.00012 0.00000 -0.17413 -0.17329 -2.29137 D26 -0.02713 0.00016 0.00000 -0.18041 -0.18046 -0.20759 D27 1.98689 0.00022 0.00000 -0.16959 -0.16983 1.81706 D28 2.15560 -0.00004 0.00000 -0.17325 -0.17253 1.98307 D29 -2.03664 0.00000 0.00000 -0.17953 -0.17970 -2.21634 D30 -0.02261 0.00006 0.00000 -0.16870 -0.16907 -0.19168 D31 1.14499 -0.00082 0.00000 0.09246 0.09091 1.23590 D32 -1.62208 -0.00056 0.00000 0.09547 0.09486 -1.52722 D33 -0.57407 -0.00019 0.00000 0.07531 0.07512 -0.49895 D34 2.94205 0.00007 0.00000 0.07832 0.07907 3.02112 D35 3.08865 -0.00096 0.00000 0.04415 0.04259 3.13124 D36 0.32158 -0.00071 0.00000 0.04715 0.04655 0.36812 D37 -1.12834 0.00010 0.00000 0.02213 0.02289 -1.10545 D38 -3.06488 -0.00055 0.00000 -0.03679 -0.03545 -3.10033 D39 0.63105 0.00015 0.00000 0.04921 0.04881 0.67985 D40 1.64017 -0.00020 0.00000 0.01953 0.01943 1.65960 D41 -0.29637 -0.00085 0.00000 -0.03939 -0.03891 -0.33528 D42 -2.88363 -0.00015 0.00000 0.04661 0.04535 -2.83828 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.268524 0.001800 NO RMS Displacement 0.092842 0.001200 NO Predicted change in Energy=-1.217832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929463 -2.066565 -1.248482 2 6 0 0.647984 -0.782918 -1.682532 3 6 0 0.667940 0.268673 -0.802716 4 6 0 -0.781545 -0.294403 0.686181 5 6 0 -1.363072 -1.375495 0.086358 6 6 0 -0.644526 -2.556219 -0.036954 7 1 0 -0.027075 -0.473425 1.433832 8 1 0 -1.309392 0.635375 0.787477 9 1 0 1.415615 0.313966 -0.029105 10 1 0 0.298821 1.223858 -1.127546 11 1 0 -1.102307 -3.384609 -0.545280 12 1 0 0.114983 -0.676583 -2.607387 13 1 0 1.666060 -2.161959 -0.467539 14 1 0 -2.191771 -1.214263 -0.575960 15 1 0 0.942549 -2.873067 -1.959187 16 1 0 -0.015117 -2.844635 0.789139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383972 0.000000 3 C 2.391744 1.371247 0.000000 4 C 3.132256 2.809449 2.152876 0.000000 5 C 2.741367 2.743076 2.760208 1.366280 0.000000 6 C 2.045727 2.742827 3.207642 2.378552 1.387669 7 H 3.263107 3.203626 2.456807 1.077152 2.101025 8 H 4.056856 3.455983 2.563790 1.073950 2.130269 9 H 2.718483 2.127494 1.076821 2.389407 3.254031 10 H 3.352494 2.111179 1.074310 2.600368 3.315432 11 H 2.521869 3.335514 4.067740 3.341969 2.122146 12 H 2.107617 1.072733 2.110950 3.434737 3.151093 13 H 1.077751 2.101057 2.648879 3.287797 3.178202 14 H 3.304665 3.078112 3.229313 2.104253 1.073034 15 H 1.075044 2.128856 3.359072 4.076761 3.426786 16 H 2.376872 3.286264 3.562759 2.664901 2.114062 6 7 8 9 10 6 C 0.000000 7 H 2.623450 0.000000 8 H 3.362738 1.814263 0.000000 9 H 3.533016 2.200347 2.862826 0.000000 10 H 4.045773 3.089926 2.569042 1.811548 0.000000 11 H 1.074332 3.680761 4.240212 4.503979 4.851820 12 H 3.273684 4.048816 3.908347 3.052928 2.415658 13 H 2.383201 3.055006 4.272406 2.526886 3.710621 14 H 2.117862 3.045327 2.461446 3.955727 3.528702 15 H 2.512802 4.267438 4.992451 3.755821 4.229753 16 H 1.077854 2.457317 3.712899 3.562763 4.508312 11 12 13 14 15 11 H 0.000000 12 H 3.614897 0.000000 13 H 3.027337 3.031688 0.000000 14 H 2.428636 3.120403 3.974008 0.000000 15 H 2.538157 2.435071 1.803928 3.806430 0.000000 16 H 1.803948 4.031595 2.207179 3.042931 2.910537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930074 1.235824 0.255694 2 6 0 -1.381468 0.106551 -0.404884 3 6 0 -1.146021 -1.141777 0.111412 4 6 0 1.000436 -1.230781 0.251681 5 6 0 1.352729 -0.110119 -0.445978 6 6 0 1.107708 1.140678 0.102744 7 1 0 0.988483 -1.176327 1.327389 8 1 0 1.168898 -2.211889 -0.151330 9 1 0 -1.202517 -1.308400 1.173762 10 1 0 -1.368980 -2.002830 -0.491099 11 1 0 1.355437 2.011825 -0.475116 12 1 0 -1.618936 0.201668 -1.446669 13 1 0 -0.932679 1.198998 1.332812 14 1 0 1.477128 -0.182225 -1.509334 15 1 0 -1.153753 2.207368 -0.146536 16 1 0 1.267056 1.259547 1.162106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096922 3.8463291 2.4506562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6742655454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 -0.001066 -0.004907 0.027027 Ang= -3.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724619. 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) = -231.601948119 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170907 -0.014814351 0.007902432 2 6 0.004125052 0.012849981 -0.000393871 3 6 0.009359344 0.005252350 -0.011581906 4 6 -0.012802887 -0.001742088 0.008907625 5 6 -0.002093492 0.008278072 0.008707839 6 6 0.011847308 -0.010008491 -0.006985667 7 1 -0.000616178 0.001828580 -0.001980855 8 1 0.000800590 0.000466725 -0.002130764 9 1 -0.003362190 -0.002153854 -0.000330502 10 1 0.001048218 0.001065688 0.000946289 11 1 0.000691896 -0.000882177 -0.000570895 12 1 -0.003940386 0.001331293 -0.000323181 13 1 -0.000517485 -0.001609680 -0.001066999 14 1 -0.002085103 0.000703176 -0.000077682 15 1 -0.001178667 -0.000326544 0.000434078 16 1 -0.001446927 -0.000238683 -0.001455942 ------------------------------------------------------------------- Cartesian Forces: Max 0.014814351 RMS 0.005522557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015956254 RMS 0.003065277 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23132 0.00118 0.01365 0.01840 0.01946 Eigenvalues --- 0.03129 0.04156 0.05086 0.05305 0.06076 Eigenvalues --- 0.06479 0.06606 0.06692 0.06808 0.07452 Eigenvalues --- 0.07847 0.08176 0.08220 0.08392 0.08685 Eigenvalues --- 0.09797 0.10578 0.14617 0.14994 0.15238 Eigenvalues --- 0.16472 0.19089 0.31858 0.34427 0.34435 Eigenvalues --- 0.34436 0.34439 0.34441 0.34442 0.34485 Eigenvalues --- 0.34551 0.34604 0.37462 0.38702 0.40595 Eigenvalues --- 0.47094 0.507111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 R10 D36 1 0.64347 -0.45243 0.19030 0.15143 0.14918 R5 A25 D6 D18 A1 1 0.14516 -0.14233 -0.14042 -0.13850 -0.13412 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06049 -0.09947 -0.01301 -0.23132 2 R2 -0.60404 0.64347 0.00038 0.00118 3 R3 0.00449 -0.00293 -0.00150 0.01365 4 R4 0.00589 0.00730 -0.00084 0.01840 5 R5 -0.05571 0.14516 0.00119 0.01946 6 R6 0.00147 -0.04037 0.00107 0.03129 7 R7 0.51567 -0.45243 -0.00079 0.04156 8 R8 -0.00203 -0.00120 0.00416 0.05086 9 R9 -0.00303 0.01027 -0.00145 0.05305 10 R10 -0.05400 0.15143 -0.00013 0.06076 11 R11 -0.00206 0.00101 -0.00079 0.06479 12 R12 -0.00300 0.00875 -0.00176 0.06606 13 R13 0.06174 -0.10717 0.00004 0.06692 14 R14 0.00145 -0.02748 -0.00057 0.06808 15 R15 0.00594 0.00541 0.00160 0.07452 16 R16 0.00448 -0.00162 0.00019 0.07847 17 A1 0.07165 -0.13412 -0.00094 0.08176 18 A2 -0.03804 0.02022 0.00279 0.08220 19 A3 0.00134 0.05961 -0.00094 0.08392 20 A4 0.00549 -0.03587 0.00009 0.08685 21 A5 0.03363 0.01156 -0.00138 0.09797 22 A6 -0.03542 0.01799 -0.00211 0.10578 23 A7 0.02411 0.10389 -0.00018 0.14617 24 A8 -0.01760 -0.04441 0.00018 0.14994 25 A9 -0.00205 -0.03768 0.00253 0.15238 26 A10 -0.12865 0.05796 0.00041 0.16472 27 A11 -0.00349 -0.01176 0.00063 0.19089 28 A12 0.05588 -0.02219 0.01402 0.31858 29 A13 0.05948 -0.00642 -0.00052 0.34427 30 A14 -0.07620 0.06281 0.00024 0.34435 31 A15 0.02059 -0.02324 -0.00030 0.34436 32 A16 -0.11168 0.04834 0.00002 0.34439 33 A17 -0.01147 0.03755 -0.00041 0.34441 34 A18 -0.02472 0.03582 0.00084 0.34442 35 A19 0.01114 -0.01525 0.00192 0.34485 36 A20 0.03325 -0.01804 -0.00402 0.34551 37 A21 0.02683 -0.02434 0.00075 0.34604 38 A22 -0.01322 0.10489 -0.01416 0.37462 39 A23 0.01699 -0.03485 0.00687 0.38702 40 A24 0.00138 -0.05193 0.00281 0.40595 41 A25 0.10765 -0.14233 -0.00752 0.47094 42 A26 0.03304 0.01423 0.00848 0.50711 43 A27 0.00530 -0.04161 0.000001000.00000 44 A28 -0.03948 0.05845 0.000001000.00000 45 A29 -0.01867 0.02206 0.000001000.00000 46 A30 -0.03374 0.02449 0.000001000.00000 47 D1 0.07848 -0.02696 0.000001000.00000 48 D2 0.06480 -0.08866 0.000001000.00000 49 D3 0.04540 0.08444 0.000001000.00000 50 D4 0.03172 0.02274 0.000001000.00000 51 D5 0.17439 -0.07872 0.000001000.00000 52 D6 0.16071 -0.14042 0.000001000.00000 53 D7 0.03587 -0.01419 0.000001000.00000 54 D8 0.05700 -0.00756 0.000001000.00000 55 D9 0.02961 0.00837 0.000001000.00000 56 D10 0.01395 -0.03581 0.000001000.00000 57 D11 0.03508 -0.02919 0.000001000.00000 58 D12 0.00770 -0.01325 0.000001000.00000 59 D13 -0.01494 -0.02515 0.000001000.00000 60 D14 0.00619 -0.01852 0.000001000.00000 61 D15 -0.02119 -0.00259 0.000001000.00000 62 D16 -0.01446 -0.03110 0.000001000.00000 63 D17 -0.02340 -0.00680 0.000001000.00000 64 D18 0.14229 -0.13850 0.000001000.00000 65 D19 -0.00350 0.03065 0.000001000.00000 66 D20 -0.01244 0.05495 0.000001000.00000 67 D21 0.15325 -0.07675 0.000001000.00000 68 D22 0.04650 -0.05499 0.000001000.00000 69 D23 0.03629 -0.05315 0.000001000.00000 70 D24 0.05779 -0.06485 0.000001000.00000 71 D25 0.04985 -0.04817 0.000001000.00000 72 D26 0.03964 -0.04632 0.000001000.00000 73 D27 0.06114 -0.05803 0.000001000.00000 74 D28 0.02124 -0.02791 0.000001000.00000 75 D29 0.01103 -0.02606 0.000001000.00000 76 D30 0.03252 -0.03777 0.000001000.00000 77 D31 -0.05698 0.11935 0.000001000.00000 78 D32 -0.07231 0.07822 0.000001000.00000 79 D33 0.01733 0.05205 0.000001000.00000 80 D34 0.00200 0.01093 0.000001000.00000 81 D35 -0.15251 0.19030 0.000001000.00000 82 D36 -0.16783 0.14918 0.000001000.00000 83 D37 -0.09776 0.02937 0.000001000.00000 84 D38 -0.19502 0.08209 0.000001000.00000 85 D39 -0.03509 -0.09558 0.000001000.00000 86 D40 -0.07913 0.07373 0.000001000.00000 87 D41 -0.17639 0.12645 0.000001000.00000 88 D42 -0.01646 -0.05122 0.000001000.00000 RFO step: Lambda0=7.295331712D-04 Lambda=-2.60178366D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02388623 RMS(Int)= 0.00033793 Iteration 2 RMS(Cart)= 0.00033672 RMS(Int)= 0.00015757 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61533 0.01596 0.00000 0.02421 0.02433 2.63966 R2 3.86586 -0.00498 0.00000 0.06630 0.06637 3.93223 R3 2.03665 -0.00098 0.00000 -0.00367 -0.00367 2.03299 R4 2.03154 -0.00006 0.00000 0.00015 0.00015 2.03169 R5 2.59128 -0.00074 0.00000 0.01277 0.01278 2.60406 R6 2.02717 0.00237 0.00000 0.00533 0.00533 2.03250 R7 4.06835 0.01237 0.00000 0.02273 0.02265 4.09099 R8 2.03490 -0.00266 0.00000 -0.00718 -0.00718 2.02771 R9 2.03015 0.00030 0.00000 0.00136 0.00136 2.03151 R10 2.58190 -0.00043 0.00000 0.01527 0.01524 2.59713 R11 2.03552 -0.00211 0.00000 -0.00569 -0.00569 2.02983 R12 2.02947 -0.00019 0.00000 0.00016 0.00016 2.02963 R13 2.62231 0.01496 0.00000 0.02108 0.02100 2.64331 R14 2.02774 0.00176 0.00000 0.00412 0.00412 2.03186 R15 2.03019 0.00066 0.00000 0.00178 0.00178 2.03198 R16 2.03685 -0.00190 0.00000 -0.00557 -0.00557 2.03128 A1 1.82477 0.00024 0.00000 -0.01647 -0.01627 1.80851 A2 2.03572 0.00066 0.00000 0.01755 0.01717 2.05289 A3 2.08399 0.00028 0.00000 0.00955 0.00881 2.09280 A4 1.64641 -0.00014 0.00000 -0.00957 -0.00941 1.63700 A5 1.79396 -0.00098 0.00000 -0.02752 -0.02760 1.76636 A6 1.98702 -0.00041 0.00000 0.00627 0.00571 1.99273 A7 2.10262 0.00466 0.00000 0.02235 0.02231 2.12493 A8 2.05261 -0.00069 0.00000 -0.00404 -0.00400 2.04861 A9 2.07645 -0.00427 0.00000 -0.01970 -0.01965 2.05680 A10 1.80633 -0.00164 0.00000 -0.00787 -0.00795 1.79838 A11 2.09822 0.00047 0.00000 -0.00470 -0.00490 2.09332 A12 2.07470 0.00049 0.00000 0.01045 0.01052 2.08522 A13 1.55243 -0.00135 0.00000 -0.01474 -0.01480 1.53763 A14 1.78270 0.00115 0.00000 0.01678 0.01676 1.79946 A15 2.00247 -0.00005 0.00000 -0.00368 -0.00358 1.99889 A16 1.76186 -0.00081 0.00000 0.00292 0.00279 1.76465 A17 1.62273 -0.00192 0.00000 -0.01915 -0.01925 1.60348 A18 1.74133 0.00041 0.00000 0.01088 0.01096 1.75230 A19 2.06160 0.00015 0.00000 -0.00263 -0.00257 2.05903 A20 2.11444 0.00094 0.00000 0.00804 0.00791 2.12235 A21 2.00720 -0.00005 0.00000 -0.00376 -0.00370 2.00350 A22 2.08505 0.00457 0.00000 0.03241 0.03246 2.11751 A23 2.07236 -0.00303 0.00000 -0.01546 -0.01546 2.05690 A24 2.06338 -0.00181 0.00000 -0.01342 -0.01351 2.04986 A25 1.82076 0.00088 0.00000 -0.00977 -0.00983 1.81093 A26 1.80513 -0.00018 0.00000 -0.02191 -0.02193 1.78320 A27 1.63950 -0.00083 0.00000 -0.01293 -0.01272 1.62678 A28 2.06859 -0.00017 0.00000 0.00705 0.00666 2.07525 A29 2.05098 0.00054 0.00000 0.01551 0.01528 2.06626 A30 1.98792 -0.00033 0.00000 0.00491 0.00444 1.99236 D1 1.18666 -0.00074 0.00000 0.00858 0.00866 1.19531 D2 -1.61231 0.00109 0.00000 0.01706 0.01709 -1.59521 D3 -0.60341 -0.00095 0.00000 0.02267 0.02288 -0.58053 D4 2.88081 0.00087 0.00000 0.03115 0.03132 2.91213 D5 -3.10465 -0.00166 0.00000 -0.03326 -0.03338 -3.13803 D6 0.37957 0.00017 0.00000 -0.02478 -0.02494 0.35463 D7 -0.13905 0.00025 0.00000 0.00533 0.00543 -0.13362 D8 2.03533 0.00038 0.00000 -0.00164 -0.00153 2.03380 D9 -2.22821 -0.00024 0.00000 -0.00455 -0.00441 -2.23262 D10 1.93720 0.00095 0.00000 0.01688 0.01684 1.95404 D11 -2.17160 0.00109 0.00000 0.00991 0.00988 -2.16172 D12 -0.15196 0.00046 0.00000 0.00699 0.00701 -0.14495 D13 -2.32740 0.00029 0.00000 0.01534 0.01524 -2.31216 D14 -0.15302 0.00043 0.00000 0.00838 0.00828 -0.14474 D15 1.86663 -0.00020 0.00000 0.00546 0.00541 1.87203 D16 -1.01683 0.00129 0.00000 -0.02742 -0.02742 -1.04425 D17 0.67217 -0.00119 0.00000 -0.05138 -0.05138 0.62079 D18 -2.97669 0.00076 0.00000 -0.04784 -0.04787 -3.02456 D19 1.77752 0.00016 0.00000 -0.03284 -0.03282 1.74470 D20 -2.81667 -0.00232 0.00000 -0.05680 -0.05678 -2.87344 D21 -0.18234 -0.00037 0.00000 -0.05326 -0.05327 -0.23561 D22 -0.18157 0.00113 0.00000 0.02674 0.02666 -0.15491 D23 1.90221 0.00067 0.00000 0.01971 0.01969 1.92190 D24 -2.35632 0.00026 0.00000 0.01325 0.01316 -2.34316 D25 -2.29137 0.00121 0.00000 0.03653 0.03642 -2.25495 D26 -0.20759 0.00075 0.00000 0.02951 0.02946 -0.17814 D27 1.81706 0.00034 0.00000 0.02304 0.02293 1.83999 D28 1.98307 0.00148 0.00000 0.04233 0.04231 2.02538 D29 -2.21634 0.00102 0.00000 0.03530 0.03535 -2.18099 D30 -0.19168 0.00061 0.00000 0.02884 0.02882 -0.16287 D31 1.23590 -0.00293 0.00000 -0.01400 -0.01423 1.22167 D32 -1.52722 -0.00173 0.00000 -0.02127 -0.02144 -1.54866 D33 -0.49895 -0.00026 0.00000 0.00746 0.00737 -0.49158 D34 3.02112 0.00094 0.00000 0.00018 0.00015 3.02127 D35 3.13124 -0.00261 0.00000 0.00479 0.00471 3.13595 D36 0.36812 -0.00141 0.00000 -0.00248 -0.00251 0.36562 D37 -1.10545 0.00183 0.00000 0.00661 0.00651 -1.09894 D38 -3.10033 0.00152 0.00000 0.03733 0.03744 -3.06289 D39 0.67985 0.00157 0.00000 -0.00869 -0.00887 0.67099 D40 1.65960 0.00037 0.00000 0.01334 0.01322 1.67283 D41 -0.33528 0.00006 0.00000 0.04405 0.04415 -0.29113 D42 -2.83828 0.00011 0.00000 -0.00196 -0.00215 -2.84044 Item Value Threshold Converged? Maximum Force 0.015956 0.000450 NO RMS Force 0.003065 0.000300 NO Maximum Displacement 0.089995 0.001800 NO RMS Displacement 0.023853 0.001200 NO Predicted change in Energy=-9.874107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950801 -2.078469 -1.261955 2 6 0 0.652340 -0.778348 -1.676427 3 6 0 0.676223 0.285366 -0.800723 4 6 0 -0.797018 -0.271540 0.684552 5 6 0 -1.358933 -1.379895 0.097506 6 6 0 -0.646758 -2.577495 -0.025545 7 1 0 -0.038975 -0.425802 1.429773 8 1 0 -1.337951 0.651736 0.776761 9 1 0 1.405552 0.315256 -0.014239 10 1 0 0.336425 1.250268 -1.131162 11 1 0 -1.096549 -3.397465 -0.556165 12 1 0 0.092873 -0.666054 -2.588130 13 1 0 1.683457 -2.197935 -0.483295 14 1 0 -2.193747 -1.229565 -0.563231 15 1 0 0.926333 -2.886134 -1.971158 16 1 0 -0.005464 -2.876193 0.783739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396846 0.000000 3 C 2.424014 1.378011 0.000000 4 C 3.179426 2.816329 2.164860 0.000000 5 C 2.769659 2.748438 2.778807 1.374344 0.000000 6 C 2.080848 2.765862 3.247638 2.417487 1.398779 7 H 3.310040 3.201668 2.447933 1.074141 2.104167 8 H 4.104725 3.467640 2.584488 1.074034 2.142277 9 H 2.737428 2.127478 1.073019 2.384103 3.244750 10 H 3.387484 2.124241 1.075029 2.626291 3.361788 11 H 2.535652 3.342659 4.094602 3.376463 2.136988 12 H 2.118890 1.075554 2.107208 3.414381 3.135275 13 H 1.075811 2.121790 2.698530 3.350764 3.203538 14 H 3.331221 3.089177 3.253943 2.103718 1.075214 15 H 1.075123 2.145857 3.389821 4.105951 3.430826 16 H 2.394927 3.299406 3.601482 2.724080 2.131127 6 7 8 9 10 6 C 0.000000 7 H 2.667796 0.000000 8 H 3.398438 1.809655 0.000000 9 H 3.546845 2.172785 2.875014 0.000000 10 H 4.103755 3.083589 2.608053 1.806874 0.000000 11 H 1.075276 3.727357 4.269777 4.509821 4.897494 12 H 3.281387 4.027239 3.886685 3.051395 2.419580 13 H 2.404891 3.125229 4.340193 2.571648 3.758235 14 H 2.121131 3.043212 2.463181 3.955100 3.588020 15 H 2.520968 4.307132 5.019419 3.782602 4.261855 16 H 1.074904 2.534344 3.771187 3.579537 4.561953 11 12 13 14 15 11 H 0.000000 12 H 3.606135 0.000000 13 H 3.028632 3.050729 0.000000 14 H 2.429749 3.105865 3.997104 0.000000 15 H 2.521054 2.450319 1.805710 3.802812 0.000000 16 H 1.804864 4.032851 2.217626 3.051933 2.908230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934023 1.268370 0.249643 2 6 0 -1.378423 0.117953 -0.406275 3 6 0 -1.170341 -1.140365 0.115503 4 6 0 0.987074 -1.265029 0.244488 5 6 0 1.358888 -0.127799 -0.431741 6 6 0 1.138230 1.143839 0.107545 7 1 0 0.960331 -1.227066 1.317625 8 1 0 1.149718 -2.243419 -0.167640 9 1 0 -1.206907 -1.292686 1.177027 10 1 0 -1.429896 -2.004749 -0.468584 11 1 0 1.377148 2.008437 -0.485420 12 1 0 -1.585512 0.197479 -1.458704 13 1 0 -0.932230 1.259942 1.325419 14 1 0 1.494840 -0.198039 -1.496011 15 1 0 -1.115320 2.235859 -0.182776 16 1 0 1.279405 1.282419 1.164089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5087492 3.8119221 2.4030031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1077063942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001532 0.001684 0.006416 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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) = -231.602546335 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007894742 -0.000618686 0.006418429 2 6 0.005490239 0.006370170 0.002682865 3 6 0.008585133 -0.003751241 -0.012484475 4 6 -0.010977817 -0.010782639 0.004475366 5 6 0.000125862 0.003865208 0.007497204 6 6 0.008137511 0.004360366 -0.007380411 7 1 0.000541367 0.001236612 0.000150441 8 1 -0.000060618 -0.000468734 -0.003192242 9 1 -0.000062669 -0.001328212 0.000456234 10 1 -0.000809029 -0.000812191 0.000697343 11 1 -0.000547156 0.000525591 0.000985190 12 1 -0.001318882 -0.000072681 0.000323330 13 1 0.000588245 -0.000229569 -0.000941576 14 1 -0.001001889 0.000125155 0.000347596 15 1 -0.000188128 0.001444025 -0.000496363 16 1 -0.000607428 0.000136825 0.000461069 ------------------------------------------------------------------- Cartesian Forces: Max 0.012484475 RMS 0.004373120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010588673 RMS 0.002117799 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19192 -0.00355 0.01014 0.01718 0.01906 Eigenvalues --- 0.02991 0.04040 0.04551 0.05260 0.06119 Eigenvalues --- 0.06436 0.06540 0.06703 0.06791 0.07370 Eigenvalues --- 0.07818 0.08150 0.08220 0.08380 0.08682 Eigenvalues --- 0.09730 0.10405 0.14686 0.15044 0.15292 Eigenvalues --- 0.16709 0.19187 0.31629 0.34425 0.34435 Eigenvalues --- 0.34436 0.34439 0.34441 0.34445 0.34504 Eigenvalues --- 0.34541 0.34603 0.37555 0.38725 0.40740 Eigenvalues --- 0.47039 0.531491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D36 D20 1 0.60057 -0.49437 0.18766 0.16045 0.14464 A25 D2 D31 D6 R10 1 -0.13493 -0.13269 0.13038 -0.12885 0.12846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05859 -0.11520 -0.01404 -0.19192 2 R2 -0.61153 0.60057 0.00028 -0.00355 3 R3 0.00440 -0.00075 0.00073 0.01014 4 R4 0.00563 0.00622 -0.00021 0.01718 5 R5 -0.05629 0.12467 -0.00009 0.01906 6 R6 0.00104 -0.04476 -0.00079 0.02991 7 R7 0.51349 -0.49437 0.00007 0.04040 8 R8 -0.00200 0.00406 0.00068 0.04551 9 R9 -0.00331 0.00861 -0.00001 0.05260 10 R10 -0.05505 0.12846 0.00042 0.06119 11 R11 -0.00207 0.00560 -0.00013 0.06436 12 R12 -0.00325 0.00779 -0.00026 0.06540 13 R13 0.06052 -0.12215 0.00044 0.06703 14 R14 0.00106 -0.03022 0.00044 0.06791 15 R15 0.00562 0.00342 0.00084 0.07370 16 R16 0.00446 0.00212 -0.00006 0.07818 17 A1 0.07543 -0.11397 -0.00017 0.08150 18 A2 -0.03724 -0.00335 0.00013 0.08220 19 A3 0.00378 0.04475 0.00042 0.08380 20 A4 0.00201 -0.02752 -0.00006 0.08682 21 A5 0.03599 0.05065 -0.00077 0.09730 22 A6 -0.03376 0.00990 0.00060 0.10405 23 A7 0.02103 0.09152 -0.00237 0.14686 24 A8 -0.01633 -0.04404 -0.00080 0.15044 25 A9 -0.00085 -0.02242 0.00062 0.15292 26 A10 -0.12437 0.07413 -0.00378 0.16709 27 A11 -0.00424 -0.00491 0.00044 0.19187 28 A12 0.05604 -0.04146 0.00089 0.31629 29 A13 0.05663 0.01683 -0.00030 0.34425 30 A14 -0.07603 0.04452 0.00000 0.34435 31 A15 0.02002 -0.01940 0.00008 0.34436 32 A16 -0.10964 0.05570 -0.00010 0.34439 33 A17 -0.01159 0.06123 0.00010 0.34441 34 A18 -0.02566 0.02644 -0.00021 0.34445 35 A19 0.00989 -0.00737 -0.00068 0.34504 36 A20 0.03379 -0.03751 0.00005 0.34541 37 A21 0.02666 -0.02112 0.00018 0.34603 38 A22 -0.01383 0.07151 0.00026 0.37555 39 A23 0.01627 -0.01879 -0.00032 0.38725 40 A24 0.00150 -0.04067 -0.00073 0.40740 41 A25 0.11016 -0.13493 -0.00472 0.47039 42 A26 0.03522 0.04570 -0.01216 0.53149 43 A27 0.00132 -0.02967 0.000001000.00000 44 A28 -0.03746 0.05053 0.000001000.00000 45 A29 -0.01652 -0.00178 0.000001000.00000 46 A30 -0.03184 0.01997 0.000001000.00000 47 D1 0.07221 -0.05808 0.000001000.00000 48 D2 0.06040 -0.13269 0.000001000.00000 49 D3 0.03899 0.04233 0.000001000.00000 50 D4 0.02718 -0.03227 0.000001000.00000 51 D5 0.17316 -0.05424 0.000001000.00000 52 D6 0.16135 -0.12885 0.000001000.00000 53 D7 0.03484 -0.00461 0.000001000.00000 54 D8 0.05572 0.01432 0.000001000.00000 55 D9 0.02889 0.03468 0.000001000.00000 56 D10 0.01249 -0.04123 0.000001000.00000 57 D11 0.03336 -0.02230 0.000001000.00000 58 D12 0.00654 -0.00194 0.000001000.00000 59 D13 -0.01583 -0.02939 0.000001000.00000 60 D14 0.00504 -0.01046 0.000001000.00000 61 D15 -0.02178 0.00990 0.000001000.00000 62 D16 -0.00860 0.01059 0.000001000.00000 63 D17 -0.01714 0.07370 0.000001000.00000 64 D18 0.14781 -0.07762 0.000001000.00000 65 D19 0.00032 0.08153 0.000001000.00000 66 D20 -0.00822 0.14464 0.000001000.00000 67 D21 0.15673 -0.00668 0.000001000.00000 68 D22 0.04319 -0.08499 0.000001000.00000 69 D23 0.03453 -0.06958 0.000001000.00000 70 D24 0.05611 -0.07450 0.000001000.00000 71 D25 0.04553 -0.09131 0.000001000.00000 72 D26 0.03688 -0.07590 0.000001000.00000 73 D27 0.05845 -0.08082 0.000001000.00000 74 D28 0.01666 -0.07855 0.000001000.00000 75 D29 0.00800 -0.06315 0.000001000.00000 76 D30 0.02958 -0.06806 0.000001000.00000 77 D31 -0.05862 0.13038 0.000001000.00000 78 D32 -0.07107 0.10317 0.000001000.00000 79 D33 0.01408 0.02961 0.000001000.00000 80 D34 0.00163 0.00240 0.000001000.00000 81 D35 -0.15555 0.18766 0.000001000.00000 82 D36 -0.16800 0.16045 0.000001000.00000 83 D37 -0.08990 0.02027 0.000001000.00000 84 D38 -0.19225 0.03278 0.000001000.00000 85 D39 -0.02808 -0.09680 0.000001000.00000 86 D40 -0.07447 0.05171 0.000001000.00000 87 D41 -0.17682 0.06422 0.000001000.00000 88 D42 -0.01265 -0.06536 0.000001000.00000 RFO step: Lambda0=1.021110647D-03 Lambda=-3.57413481D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.07947167 RMS(Int)= 0.00582726 Iteration 2 RMS(Cart)= 0.00756702 RMS(Int)= 0.00096225 Iteration 3 RMS(Cart)= 0.00001787 RMS(Int)= 0.00096220 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 -0.00193 0.00000 -0.05248 -0.05281 2.58685 R2 3.93223 -0.00506 0.00000 0.25239 0.25247 4.18470 R3 2.03299 -0.00026 0.00000 -0.00602 -0.00602 2.02697 R4 2.03169 -0.00075 0.00000 -0.00509 -0.00509 2.02659 R5 2.60406 -0.00931 0.00000 -0.01115 -0.01084 2.59323 R6 2.03250 0.00040 0.00000 -0.00073 -0.00073 2.03177 R7 4.09099 0.01059 0.00000 -0.00375 -0.00380 4.08719 R8 2.02771 0.00025 0.00000 0.00304 0.00304 2.03075 R9 2.03151 -0.00069 0.00000 -0.00408 -0.00408 2.02743 R10 2.59713 -0.00944 0.00000 -0.00660 -0.00696 2.59017 R11 2.02983 0.00031 0.00000 0.00277 0.00277 2.03260 R12 2.02963 -0.00065 0.00000 -0.00275 -0.00275 2.02688 R13 2.64331 -0.00139 0.00000 -0.05382 -0.05348 2.58983 R14 2.03186 0.00058 0.00000 0.00258 0.00258 2.03444 R15 2.03198 -0.00066 0.00000 -0.00574 -0.00574 2.02623 R16 2.03128 -0.00005 0.00000 -0.00182 -0.00182 2.02946 A1 1.80851 0.00241 0.00000 -0.02319 -0.02619 1.78231 A2 2.05289 -0.00025 0.00000 0.02736 0.02640 2.07929 A3 2.09280 -0.00108 0.00000 -0.00497 -0.00654 2.08626 A4 1.63700 -0.00019 0.00000 -0.02935 -0.02790 1.60910 A5 1.76636 -0.00047 0.00000 -0.04113 -0.04047 1.72589 A6 1.99273 0.00034 0.00000 0.03155 0.02969 2.02241 A7 2.12493 -0.00159 0.00000 -0.00286 -0.00288 2.12205 A8 2.04861 0.00063 0.00000 -0.00450 -0.00480 2.04381 A9 2.05680 0.00051 0.00000 0.00456 0.00463 2.06143 A10 1.79838 -0.00061 0.00000 0.00346 0.00157 1.79995 A11 2.09332 0.00019 0.00000 -0.01914 -0.01861 2.07471 A12 2.08522 -0.00008 0.00000 0.00402 0.00370 2.08892 A13 1.53763 -0.00043 0.00000 0.02219 0.02219 1.55982 A14 1.79946 -0.00008 0.00000 0.00025 0.00179 1.80126 A15 1.99889 0.00047 0.00000 0.00229 0.00202 2.00091 A16 1.76465 0.00059 0.00000 0.04200 0.03930 1.80395 A17 1.60348 -0.00194 0.00000 -0.02902 -0.02822 1.57526 A18 1.75230 0.00011 0.00000 0.02670 0.02839 1.78069 A19 2.05903 0.00077 0.00000 0.02071 0.02032 2.07935 A20 2.12235 -0.00073 0.00000 -0.03712 -0.03695 2.08540 A21 2.00350 0.00052 0.00000 -0.00236 -0.00250 2.00100 A22 2.11751 -0.00232 0.00000 0.00458 0.00207 2.11957 A23 2.05690 0.00104 0.00000 0.00778 0.00870 2.06560 A24 2.04986 0.00079 0.00000 -0.00530 -0.00417 2.04569 A25 1.81093 0.00242 0.00000 -0.02544 -0.02733 1.78360 A26 1.78320 -0.00001 0.00000 -0.04450 -0.04345 1.73976 A27 1.62678 -0.00059 0.00000 -0.03310 -0.03255 1.59423 A28 2.07525 -0.00128 0.00000 0.00519 0.00333 2.07858 A29 2.06626 -0.00007 0.00000 0.02279 0.02131 2.08757 A30 1.99236 0.00031 0.00000 0.03159 0.02941 2.02177 D1 1.19531 -0.00058 0.00000 -0.02744 -0.02804 1.16728 D2 -1.59521 0.00073 0.00000 -0.01937 -0.01934 -1.61456 D3 -0.58053 -0.00167 0.00000 0.01111 0.01173 -0.56880 D4 2.91213 -0.00036 0.00000 0.01918 0.02043 2.93255 D5 -3.13803 0.00002 0.00000 -0.09803 -0.09899 3.04617 D6 0.35463 0.00133 0.00000 -0.08996 -0.09029 0.26434 D7 -0.13362 0.00034 0.00000 0.10410 0.10392 -0.02971 D8 2.03380 -0.00006 0.00000 0.07933 0.07952 2.11332 D9 -2.23262 0.00010 0.00000 0.09591 0.09613 -2.13649 D10 1.95404 0.00053 0.00000 0.11861 0.11823 2.07227 D11 -2.16172 0.00012 0.00000 0.09384 0.09384 -2.06788 D12 -0.14495 0.00029 0.00000 0.11042 0.11045 -0.03451 D13 -2.31216 0.00076 0.00000 0.13691 0.13661 -2.17555 D14 -0.14474 0.00035 0.00000 0.11214 0.11222 -0.03252 D15 1.87203 0.00052 0.00000 0.12872 0.12882 2.00086 D16 -1.04425 0.00111 0.00000 -0.10434 -0.10272 -1.14697 D17 0.62079 0.00029 0.00000 -0.08137 -0.08096 0.53983 D18 -3.02456 0.00168 0.00000 -0.10914 -0.10796 -3.13252 D19 1.74470 -0.00019 0.00000 -0.11419 -0.11332 1.63138 D20 -2.87344 -0.00101 0.00000 -0.09122 -0.09156 -2.96501 D21 -0.23561 0.00038 0.00000 -0.11899 -0.11856 -0.35417 D22 -0.15491 0.00037 0.00000 0.12175 0.12331 -0.03160 D23 1.92190 0.00078 0.00000 0.14216 0.14266 2.06456 D24 -2.34316 0.00090 0.00000 0.13670 0.13691 -2.20625 D25 -2.25495 0.00034 0.00000 0.13562 0.13669 -2.11826 D26 -0.17814 0.00075 0.00000 0.15603 0.15603 -0.02210 D27 1.83999 0.00087 0.00000 0.15058 0.15029 1.99027 D28 2.02538 -0.00003 0.00000 0.12790 0.12897 2.15435 D29 -2.18099 0.00038 0.00000 0.14832 0.14831 -2.03268 D30 -0.16287 0.00050 0.00000 0.14286 0.14256 -0.02031 D31 1.22167 -0.00282 0.00000 -0.04686 -0.04662 1.17506 D32 -1.54866 -0.00154 0.00000 -0.06713 -0.06647 -1.61513 D33 -0.49158 -0.00110 0.00000 -0.04245 -0.04223 -0.53381 D34 3.02127 0.00017 0.00000 -0.06271 -0.06209 2.95919 D35 3.13595 -0.00256 0.00000 0.00099 0.00001 3.13596 D36 0.36562 -0.00129 0.00000 -0.01927 -0.01984 0.34577 D37 -1.09894 0.00085 0.00000 -0.03761 -0.03629 -1.13523 D38 -3.06289 -0.00019 0.00000 0.03299 0.03418 -3.02871 D39 0.67099 0.00157 0.00000 -0.08417 -0.08448 0.58651 D40 1.67283 -0.00036 0.00000 -0.01477 -0.01405 1.65878 D41 -0.29113 -0.00140 0.00000 0.05583 0.05643 -0.23470 D42 -2.84044 0.00036 0.00000 -0.06132 -0.06223 -2.90267 Item Value Threshold Converged? Maximum Force 0.010589 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 0.239885 0.001800 NO RMS Displacement 0.081000 0.001200 NO Predicted change in Energy=-7.645525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980499 -2.050599 -1.339352 2 6 0 0.668621 -0.761863 -1.679616 3 6 0 0.722349 0.256908 -0.761814 4 6 0 -0.840908 -0.261770 0.640010 5 6 0 -1.375859 -1.406367 0.108564 6 6 0 -0.658540 -2.572904 0.055112 7 1 0 -0.113988 -0.340614 1.428873 8 1 0 -1.428621 0.635206 0.661303 9 1 0 1.440283 0.199470 0.035741 10 1 0 0.463367 1.254556 -1.059606 11 1 0 -1.072681 -3.416418 -0.461281 12 1 0 0.068320 -0.619340 -2.560133 13 1 0 1.728652 -2.226706 -0.591168 14 1 0 -2.219688 -1.316567 -0.553939 15 1 0 0.843171 -2.835006 -2.057647 16 1 0 0.043634 -2.800255 0.835251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368901 0.000000 3 C 2.392651 1.372276 0.000000 4 C 3.230372 2.812372 2.162847 0.000000 5 C 2.839704 2.791572 2.815407 1.370661 0.000000 6 C 2.214448 2.837341 3.253007 2.390963 1.370479 7 H 3.432932 3.233053 2.419834 1.075608 2.114560 8 H 4.125534 3.439496 2.606730 1.072580 2.115733 9 H 2.676769 2.112362 1.074627 2.404519 3.242633 10 H 3.357042 2.119548 1.072871 2.624704 3.439169 11 H 2.617636 3.400461 4.099485 3.349383 2.111148 12 H 2.090665 1.075167 2.104641 3.345963 3.134806 13 H 1.072625 2.110486 2.685164 3.461128 3.286422 14 H 3.375926 3.149154 3.342845 2.106928 1.076578 15 H 1.072428 2.114544 3.354656 4.090846 3.414319 16 H 2.483666 3.296999 3.515325 2.695262 2.118008 6 7 8 9 10 6 C 0.000000 7 H 2.677102 0.000000 8 H 3.354470 1.808217 0.000000 9 H 3.477282 2.155983 2.968468 0.000000 10 H 4.141342 3.011716 2.631490 1.807583 0.000000 11 H 1.072236 3.735284 4.219307 4.431328 4.953325 12 H 3.344285 4.002885 3.767276 3.048162 2.432925 13 H 2.497242 3.321631 4.441577 2.522400 3.733572 14 H 2.094399 3.052539 2.431464 4.005181 3.750354 15 H 2.605299 4.392490 4.959446 3.734550 4.226683 16 H 1.073943 2.535166 3.741683 3.404144 4.495347 11 12 13 14 15 11 H 0.000000 12 H 3.678411 0.000000 13 H 3.046269 3.035976 0.000000 14 H 2.394491 3.121846 4.052052 0.000000 15 H 2.560647 2.400430 1.817874 3.734689 0.000000 16 H 1.818464 4.035546 2.280990 3.042006 3.001554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077521 1.215542 0.196838 2 6 0 -1.394285 0.034614 -0.418758 3 6 0 -1.112130 -1.176595 0.161330 4 6 0 1.050166 -1.215142 0.191329 5 6 0 1.396381 -0.036447 -0.416556 6 6 0 1.136387 1.174178 0.170813 7 1 0 1.039140 -1.266884 1.265634 8 1 0 1.263936 -2.144762 -0.299117 9 1 0 -1.116551 -1.252115 1.233291 10 1 0 -1.366313 -2.083701 -0.352093 11 1 0 1.327042 2.073270 -0.381433 12 1 0 -1.550062 0.062974 -1.482202 13 1 0 -1.104999 1.270023 1.267726 14 1 0 1.570053 -0.040925 -1.479024 15 1 0 -1.232048 2.140749 -0.322985 16 1 0 1.175818 1.264468 1.240227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948839 3.6660130 2.3622210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6569784502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 -0.001064 0.005211 -0.026064 Ang= -3.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.601571025 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618830 -0.005383487 -0.001323912 2 6 -0.002789029 -0.005997528 -0.005822475 3 6 -0.002141686 0.008679453 0.011495954 4 6 0.006427164 0.014705717 0.002583821 5 6 -0.003036073 -0.008379171 -0.004799141 6 6 0.000906008 -0.004136837 -0.002205321 7 1 -0.002309457 -0.000681963 0.000394706 8 1 0.000833792 0.002083891 -0.000786580 9 1 0.001807116 0.000873054 -0.002101625 10 1 -0.002278885 0.000766688 0.001345075 11 1 0.000761037 -0.002514964 0.001222440 12 1 0.000343252 0.001879873 -0.001070650 13 1 -0.000982316 -0.001917078 0.001853342 14 1 -0.000096306 0.001519667 0.000810443 15 1 0.001741970 -0.001481730 0.000130488 16 1 0.001432242 -0.000015586 -0.001726566 ------------------------------------------------------------------- Cartesian Forces: Max 0.014705717 RMS 0.004011748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014616753 RMS 0.002753245 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12263 -0.00360 0.00341 0.01745 0.01824 Eigenvalues --- 0.02988 0.03963 0.04590 0.05254 0.06149 Eigenvalues --- 0.06436 0.06512 0.06704 0.06869 0.07435 Eigenvalues --- 0.07849 0.08236 0.08325 0.08585 0.08740 Eigenvalues --- 0.09840 0.10297 0.14498 0.15039 0.15392 Eigenvalues --- 0.16541 0.19096 0.31823 0.34427 0.34435 Eigenvalues --- 0.34436 0.34440 0.34441 0.34451 0.34506 Eigenvalues --- 0.34553 0.34605 0.37748 0.38923 0.40828 Eigenvalues --- 0.47206 0.540241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D39 D2 1 0.57566 -0.50140 -0.18817 -0.16691 -0.14442 D36 D20 R10 A25 R5 1 0.14351 0.14234 0.13591 -0.13305 0.13027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05825 -0.09962 0.00604 -0.12263 2 R2 -0.62865 0.57566 -0.00117 -0.00360 3 R3 0.00357 0.00176 0.00050 0.00341 4 R4 0.00476 0.00407 0.00143 0.01745 5 R5 -0.05672 0.13027 -0.00147 0.01824 6 R6 0.00024 -0.03855 0.00172 0.02988 7 R7 0.50573 -0.50140 -0.00053 0.03963 8 R8 -0.00300 0.00438 0.00316 0.04590 9 R9 -0.00416 0.00757 -0.00027 0.05254 10 R10 -0.05797 0.13591 0.00003 0.06149 11 R11 -0.00302 0.00104 -0.00008 0.06436 12 R12 -0.00415 0.00975 0.00027 0.06512 13 R13 0.05936 -0.10853 0.00060 0.06704 14 R14 0.00022 -0.02906 -0.00154 0.06869 15 R15 0.00476 0.00322 0.00040 0.07435 16 R16 0.00355 -0.00015 0.00089 0.07849 17 A1 0.08764 -0.10540 -0.00008 0.08236 18 A2 -0.03447 0.00545 0.00039 0.08325 19 A3 0.00817 0.04289 -0.00213 0.08585 20 A4 -0.00596 -0.07610 0.00148 0.08740 21 A5 0.03673 0.06461 -0.00320 0.09840 22 A6 -0.03072 0.00503 -0.00199 0.10297 23 A7 0.01169 0.11168 0.00211 0.14498 24 A8 -0.01343 -0.04454 -0.00035 0.15039 25 A9 0.00281 -0.04828 0.00228 0.15392 26 A10 -0.11681 0.08327 0.00273 0.16541 27 A11 -0.00222 -0.00280 0.00062 0.19096 28 A12 0.05635 -0.04118 0.00414 0.31823 29 A13 0.04312 0.03346 0.00066 0.34427 30 A14 -0.07159 -0.00791 0.00006 0.34435 31 A15 0.02224 -0.01108 -0.00020 0.34436 32 A16 -0.10468 0.06162 0.00022 0.34440 33 A17 -0.01689 0.05846 -0.00017 0.34441 34 A18 -0.02695 -0.00605 0.00106 0.34451 35 A19 0.01213 -0.00643 0.00069 0.34506 36 A20 0.03700 -0.03662 -0.00077 0.34553 37 A21 0.02798 -0.01391 -0.00066 0.34605 38 A22 -0.00970 0.07295 -0.00449 0.37748 39 A23 0.01276 -0.04018 0.00298 0.38923 40 A24 -0.00237 -0.03661 0.00133 0.40828 41 A25 0.11964 -0.13305 0.00852 0.47206 42 A26 0.03687 0.04604 0.02110 0.54024 43 A27 -0.00846 -0.06834 0.000001000.00000 44 A28 -0.03338 0.06837 0.000001000.00000 45 A29 -0.00847 -0.01416 0.000001000.00000 46 A30 -0.02787 0.01672 0.000001000.00000 47 D1 0.05735 -0.09742 0.000001000.00000 48 D2 0.05369 -0.14442 0.000001000.00000 49 D3 0.02246 0.05449 0.000001000.00000 50 D4 0.01880 0.00749 0.000001000.00000 51 D5 0.16353 -0.07115 0.000001000.00000 52 D6 0.15987 -0.11814 0.000001000.00000 53 D7 0.03234 0.04006 0.000001000.00000 54 D8 0.05079 0.08519 0.000001000.00000 55 D9 0.02473 0.09355 0.000001000.00000 56 D10 0.00994 0.00706 0.000001000.00000 57 D11 0.02839 0.05220 0.000001000.00000 58 D12 0.00233 0.06055 0.000001000.00000 59 D13 -0.01808 0.00525 0.000001000.00000 60 D14 0.00037 0.05038 0.000001000.00000 61 D15 -0.02569 0.05874 0.000001000.00000 62 D16 0.01748 0.00655 0.000001000.00000 63 D17 -0.00030 0.09370 0.000001000.00000 64 D18 0.16374 -0.02309 0.000001000.00000 65 D19 0.01799 0.05519 0.000001000.00000 66 D20 0.00021 0.14234 0.000001000.00000 67 D21 0.16425 0.02555 0.000001000.00000 68 D22 0.03111 -0.04640 0.000001000.00000 69 D23 0.02407 -0.02808 0.000001000.00000 70 D24 0.04597 -0.02912 0.000001000.00000 71 D25 0.03609 -0.06224 0.000001000.00000 72 D26 0.02905 -0.04392 0.000001000.00000 73 D27 0.05095 -0.04496 0.000001000.00000 74 D28 0.00921 -0.05854 0.000001000.00000 75 D29 0.00217 -0.04021 0.000001000.00000 76 D30 0.02407 -0.04125 0.000001000.00000 77 D31 -0.07729 0.10482 0.000001000.00000 78 D32 -0.07922 0.12529 0.000001000.00000 79 D33 0.00129 0.00069 0.000001000.00000 80 D34 -0.00064 0.02117 0.000001000.00000 81 D35 -0.16706 0.12304 0.000001000.00000 82 D36 -0.16898 0.14351 0.000001000.00000 83 D37 -0.06734 -0.00040 0.000001000.00000 84 D38 -0.17723 0.00294 0.000001000.00000 85 D39 -0.00728 -0.16691 0.000001000.00000 86 D40 -0.06250 -0.02167 0.000001000.00000 87 D41 -0.17239 -0.01832 0.000001000.00000 88 D42 -0.00244 -0.18817 0.000001000.00000 RFO step: Lambda0=2.972447102D-04 Lambda=-4.22178247D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.04627386 RMS(Int)= 0.00543495 Iteration 2 RMS(Cart)= 0.00746669 RMS(Int)= 0.00083965 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00083962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58685 0.00791 0.00000 0.03854 0.03890 2.62574 R2 4.18470 -0.00171 0.00000 -0.24930 -0.24925 3.93545 R3 2.02697 0.00092 0.00000 0.00296 0.00296 2.02993 R4 2.02659 0.00077 0.00000 0.00436 0.00436 2.03096 R5 2.59323 0.01391 0.00000 -0.00047 -0.00091 2.59232 R6 2.03177 0.00093 0.00000 -0.00342 -0.00342 2.02835 R7 4.08719 -0.00539 0.00000 -0.03230 -0.03237 4.05482 R8 2.03075 -0.00040 0.00000 -0.00168 -0.00168 2.02908 R9 2.02743 0.00089 0.00000 0.00224 0.00224 2.02967 R10 2.59017 0.01462 0.00000 -0.00246 -0.00200 2.58818 R11 2.03260 -0.00122 0.00000 -0.00101 -0.00101 2.03159 R12 2.02688 0.00127 0.00000 0.00098 0.00098 2.02786 R13 2.58983 0.00725 0.00000 0.03056 0.03021 2.62004 R14 2.03444 -0.00030 0.00000 -0.00368 -0.00368 2.03075 R15 2.02623 0.00110 0.00000 0.00311 0.00311 2.02934 R16 2.02946 -0.00031 0.00000 0.00252 0.00252 2.03197 A1 1.78231 -0.00128 0.00000 0.03834 0.03797 1.82028 A2 2.07929 0.00076 0.00000 -0.02495 -0.02652 2.05277 A3 2.08626 0.00097 0.00000 -0.00335 -0.00720 2.07906 A4 1.60910 -0.00104 0.00000 0.01897 0.01941 1.62851 A5 1.72589 0.00077 0.00000 0.06219 0.06201 1.78790 A6 2.02241 -0.00106 0.00000 -0.02761 -0.03011 1.99231 A7 2.12205 0.00324 0.00000 0.00686 0.00601 2.12806 A8 2.04381 -0.00050 0.00000 -0.00412 -0.00362 2.04019 A9 2.06143 -0.00246 0.00000 -0.00474 -0.00446 2.05696 A10 1.79995 -0.00036 0.00000 0.00133 0.00037 1.80031 A11 2.07471 -0.00054 0.00000 0.02072 0.02010 2.09481 A12 2.08892 0.00086 0.00000 -0.00294 -0.00298 2.08594 A13 1.55982 0.00182 0.00000 0.00448 0.00493 1.56475 A14 1.80126 -0.00150 0.00000 -0.04720 -0.04726 1.75400 A15 2.00091 -0.00032 0.00000 0.00461 0.00423 2.00514 A16 1.80395 -0.00154 0.00000 -0.03150 -0.03107 1.77288 A17 1.57526 0.00162 0.00000 0.03179 0.03116 1.60641 A18 1.78069 -0.00052 0.00000 -0.04306 -0.04242 1.73827 A19 2.07935 -0.00106 0.00000 -0.00452 -0.00401 2.07535 A20 2.08540 0.00159 0.00000 0.02028 0.01836 2.10376 A21 2.00100 -0.00034 0.00000 0.00671 0.00698 2.00797 A22 2.11957 0.00393 0.00000 -0.02503 -0.02538 2.09419 A23 2.06560 -0.00303 0.00000 -0.00103 -0.00180 2.06380 A24 2.04569 -0.00070 0.00000 0.00394 0.00247 2.04817 A25 1.78360 -0.00074 0.00000 0.01240 0.01133 1.79493 A26 1.73976 0.00030 0.00000 0.03765 0.03700 1.77676 A27 1.59423 -0.00088 0.00000 0.05031 0.05174 1.64598 A28 2.07858 0.00122 0.00000 0.02133 0.02003 2.09861 A29 2.08757 0.00033 0.00000 -0.04734 -0.04875 2.03882 A30 2.02177 -0.00101 0.00000 -0.02127 -0.02384 1.99793 D1 1.16728 0.00010 0.00000 -0.05102 -0.05158 1.11570 D2 -1.61456 -0.00020 0.00000 -0.04373 -0.04420 -1.65875 D3 -0.56880 0.00187 0.00000 -0.08882 -0.08813 -0.65693 D4 2.93255 0.00156 0.00000 -0.08153 -0.08075 2.85180 D5 3.04617 0.00059 0.00000 0.04883 0.04792 3.09409 D6 0.26434 0.00028 0.00000 0.05612 0.05530 0.31963 D7 -0.02971 -0.00009 0.00000 0.04501 0.04536 0.01565 D8 2.11332 0.00108 0.00000 0.08608 0.08616 2.19948 D9 -2.13649 -0.00009 0.00000 0.07873 0.07934 -2.05715 D10 2.07227 0.00020 0.00000 0.03083 0.03070 2.10297 D11 -2.06788 0.00137 0.00000 0.07190 0.07150 -1.99638 D12 -0.03451 0.00020 0.00000 0.06455 0.06468 0.03017 D13 -2.17555 -0.00099 0.00000 0.01391 0.01330 -2.16225 D14 -0.03252 0.00019 0.00000 0.05497 0.05410 0.02158 D15 2.00086 -0.00098 0.00000 0.04763 0.04728 2.04814 D16 -1.14697 -0.00042 0.00000 0.06313 0.06290 -1.08407 D17 0.53983 0.00136 0.00000 0.07539 0.07510 0.61493 D18 -3.13252 0.00129 0.00000 0.12300 0.12301 -3.00951 D19 1.63138 0.00030 0.00000 0.05592 0.05565 1.68703 D20 -2.96501 0.00208 0.00000 0.06818 0.06785 -2.89716 D21 -0.35417 0.00200 0.00000 0.11579 0.11576 -0.23841 D22 -0.03160 0.00061 0.00000 -0.02734 -0.02775 -0.05935 D23 2.06456 -0.00025 0.00000 -0.02772 -0.02828 2.03628 D24 -2.20625 -0.00028 0.00000 -0.01782 -0.01905 -2.22531 D25 -2.11826 0.00073 0.00000 -0.05009 -0.04990 -2.16816 D26 -0.02210 -0.00013 0.00000 -0.05047 -0.05043 -0.07253 D27 1.99027 -0.00016 0.00000 -0.04057 -0.04120 1.94907 D28 2.15435 0.00075 0.00000 -0.05135 -0.05114 2.10321 D29 -2.03268 -0.00012 0.00000 -0.05173 -0.05166 -2.08435 D30 -0.02031 -0.00015 0.00000 -0.04182 -0.04244 -0.06275 D31 1.17506 -0.00011 0.00000 0.03148 0.03078 1.20584 D32 -1.61513 -0.00061 0.00000 0.10225 0.10153 -1.51360 D33 -0.53381 -0.00078 0.00000 0.01392 0.01356 -0.52025 D34 2.95919 -0.00128 0.00000 0.08469 0.08431 3.04350 D35 3.13596 -0.00107 0.00000 -0.03470 -0.03527 3.10069 D36 0.34577 -0.00157 0.00000 0.03607 0.03548 0.38126 D37 -1.13523 -0.00023 0.00000 -0.05999 -0.06019 -1.19542 D38 -3.02871 -0.00061 0.00000 -0.12281 -0.12266 3.13182 D39 0.58651 -0.00162 0.00000 -0.00703 -0.00819 0.57832 D40 1.65878 -0.00020 0.00000 -0.13086 -0.13108 1.52770 D41 -0.23470 -0.00058 0.00000 -0.19368 -0.19355 -0.42825 D42 -2.90267 -0.00159 0.00000 -0.07790 -0.07908 -2.98175 Item Value Threshold Converged? Maximum Force 0.014617 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.188782 0.001800 NO RMS Displacement 0.048649 0.001200 NO Predicted change in Energy=-1.959001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906813 -2.083279 -1.315393 2 6 0 0.651047 -0.763652 -1.667294 3 6 0 0.705483 0.255296 -0.750447 4 6 0 -0.829592 -0.269218 0.654024 5 6 0 -1.357801 -1.393357 0.076859 6 6 0 -0.612808 -2.561550 0.025882 7 1 0 -0.116295 -0.380222 1.450684 8 1 0 -1.383594 0.649750 0.664989 9 1 0 1.430277 0.227482 0.041272 10 1 0 0.383270 1.239905 -1.033857 11 1 0 -1.026330 -3.447827 -0.417662 12 1 0 0.084266 -0.601467 -2.564261 13 1 0 1.683735 -2.265201 -0.596236 14 1 0 -2.136379 -1.272008 -0.653837 15 1 0 0.808439 -2.851712 -2.060304 16 1 0 0.058077 -2.745211 0.845881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389484 0.000000 3 C 2.414255 1.371796 0.000000 4 C 3.191320 2.797369 2.145719 0.000000 5 C 2.746422 2.733875 2.767604 1.369603 0.000000 6 C 2.082549 2.774277 3.205495 2.386701 1.386465 7 H 3.405633 3.233825 2.433965 1.075073 2.110728 8 H 4.078887 3.402501 2.554075 1.073098 2.126228 9 H 2.730232 2.123380 1.073740 2.393571 3.225177 10 H 3.375930 2.118298 1.074056 2.568546 3.346504 11 H 2.530800 3.402935 4.101590 3.360175 2.138988 12 H 2.105236 1.073357 2.099970 3.361976 3.111618 13 H 1.074194 2.113826 2.708074 3.444403 3.234828 14 H 3.218203 3.009196 3.227719 2.103279 1.074629 15 H 1.074737 2.130545 3.373399 4.089010 3.374443 16 H 2.414459 3.254879 3.459832 2.637291 2.103238 6 7 8 9 10 6 C 0.000000 7 H 2.652315 0.000000 8 H 3.363779 1.812237 0.000000 9 H 3.457330 2.178907 2.912937 0.000000 10 H 4.070169 3.007876 2.521144 1.810283 0.000000 11 H 1.073880 3.705277 4.253223 4.444483 4.933710 12 H 3.322150 4.026035 3.761411 3.047573 2.412921 13 H 2.397700 3.314082 4.415443 2.585368 3.764105 14 H 2.108602 3.050415 2.449315 3.930990 3.578093 15 H 2.540927 4.392088 4.948986 3.779516 4.239774 16 H 1.075275 2.447318 3.692816 3.371533 4.418179 11 12 13 14 15 11 H 0.000000 12 H 3.734042 0.000000 13 H 2.962253 3.033058 0.000000 14 H 2.454012 3.005097 3.947534 0.000000 15 H 2.533772 2.417023 1.803783 3.625681 0.000000 16 H 1.807248 4.028075 2.225506 3.038933 3.003381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010118 1.222288 0.192490 2 6 0 -1.383562 0.020059 -0.395601 3 6 0 -1.083017 -1.190801 0.174764 4 6 0 1.062609 -1.204297 0.189613 5 6 0 1.349348 -0.027778 -0.450228 6 6 0 1.071891 1.182280 0.167076 7 1 0 1.093282 -1.232538 1.263877 8 1 0 1.238928 -2.145444 -0.294839 9 1 0 -1.084588 -1.296532 1.243284 10 1 0 -1.280624 -2.095572 -0.369238 11 1 0 1.303304 2.107169 -0.327136 12 1 0 -1.597439 0.039776 -1.447248 13 1 0 -1.057745 1.288617 1.263576 14 1 0 1.405810 -0.033092 -1.523359 15 1 0 -1.230179 2.143560 -0.315340 16 1 0 1.166345 1.213549 1.237738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622373 3.8446117 2.4290281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1575890569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000139 -0.007543 -0.003795 Ang= -0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602126660 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001550257 -0.005185236 0.006034930 2 6 0.002639530 0.004532411 -0.001718282 3 6 0.006742972 0.002414390 -0.007515390 4 6 -0.009615032 -0.000575305 0.004631942 5 6 -0.000930455 0.003349346 0.003774378 6 6 0.009246584 -0.003240121 -0.005465101 7 1 -0.001248265 0.000189409 -0.000135157 8 1 0.000343964 0.000714932 -0.001147241 9 1 -0.000329152 -0.001035260 0.000148622 10 1 0.001261475 0.000308962 -0.000121746 11 1 -0.000135015 0.000545597 -0.001221265 12 1 -0.002582231 0.001262372 -0.001059333 13 1 0.000424597 -0.001368553 0.001011962 14 1 -0.003840511 0.000166319 0.002699238 15 1 -0.000079718 0.000251071 0.000072216 16 1 -0.000348486 -0.002330333 0.000010228 ------------------------------------------------------------------- Cartesian Forces: Max 0.009615032 RMS 0.003287603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011005977 RMS 0.001949946 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10547 0.00341 0.00916 0.01666 0.01906 Eigenvalues --- 0.02996 0.04096 0.04578 0.05291 0.06104 Eigenvalues --- 0.06441 0.06581 0.06616 0.06801 0.07553 Eigenvalues --- 0.07898 0.08183 0.08357 0.08543 0.08705 Eigenvalues --- 0.09914 0.10353 0.14711 0.14810 0.15240 Eigenvalues --- 0.16392 0.19134 0.31927 0.34427 0.34435 Eigenvalues --- 0.34436 0.34440 0.34441 0.34459 0.34506 Eigenvalues --- 0.34557 0.34607 0.37630 0.38918 0.40738 Eigenvalues --- 0.47290 0.539721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D39 R10 1 0.64785 -0.47429 -0.16832 -0.16439 0.13436 A25 R5 D6 A1 D2 1 -0.12968 0.12650 -0.12034 -0.11900 -0.11240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06159 -0.10626 -0.01133 -0.10547 2 R2 -0.60611 0.64785 0.00038 0.00341 3 R3 0.00483 0.00157 0.00284 0.00916 4 R4 0.00598 0.00183 0.00190 0.01666 5 R5 -0.05536 0.12650 -0.00075 0.01906 6 R6 0.00149 -0.03304 -0.00146 0.02996 7 R7 0.51726 -0.47429 0.00167 0.04096 8 R8 -0.00172 0.00451 -0.00231 0.04578 9 R9 -0.00293 0.00622 -0.00044 0.05291 10 R10 -0.05374 0.13436 -0.00115 0.06104 11 R11 -0.00183 -0.00034 0.00082 0.06441 12 R12 -0.00286 0.00963 -0.00096 0.06581 13 R13 0.06013 -0.10882 0.00118 0.06616 14 R14 0.00139 -0.02570 0.00024 0.06801 15 R15 0.00605 0.00183 0.00132 0.07553 16 R16 0.00474 -0.00140 0.00005 0.07898 17 A1 0.07094 -0.11900 0.00012 0.08183 18 A2 -0.03918 0.02616 0.00066 0.08357 19 A3 0.00461 0.05497 0.00226 0.08543 20 A4 0.00577 -0.10106 -0.00092 0.08705 21 A5 0.03467 0.03891 0.00123 0.09914 22 A6 -0.03459 0.02372 -0.00041 0.10353 23 A7 0.01572 0.10260 0.00377 0.14711 24 A8 -0.01268 -0.03741 0.00212 0.14810 25 A9 0.00216 -0.04972 0.00202 0.15240 26 A10 -0.13195 0.08022 -0.00225 0.16392 27 A11 -0.00623 -0.00865 0.00044 0.19134 28 A12 0.05525 -0.03554 0.00769 0.31927 29 A13 0.06269 0.03277 0.00025 0.34427 30 A14 -0.07522 -0.00167 0.00005 0.34435 31 A15 0.02030 -0.00770 -0.00012 0.34436 32 A16 -0.11267 0.07053 0.00000 0.34440 33 A17 -0.01126 0.04630 -0.00011 0.34441 34 A18 -0.02309 -0.00149 0.00163 0.34459 35 A19 0.01278 -0.00414 0.00001 0.34506 36 A20 0.03067 -0.03672 -0.00071 0.34557 37 A21 0.02621 -0.01207 -0.00079 0.34607 38 A22 -0.00655 0.08534 -0.00519 0.37630 39 A23 0.01437 -0.04858 0.00529 0.38918 40 A24 -0.00141 -0.03345 0.00076 0.40738 41 A25 0.10529 -0.12968 -0.00230 0.47290 42 A26 0.03412 0.02685 0.00414 0.53972 43 A27 0.00680 -0.10645 0.000001000.00000 44 A28 -0.03761 0.06992 0.000001000.00000 45 A29 -0.01434 0.01428 0.000001000.00000 46 A30 -0.03287 0.03207 0.000001000.00000 47 D1 0.08269 -0.07724 0.000001000.00000 48 D2 0.06671 -0.11240 0.000001000.00000 49 D3 0.04865 0.10284 0.000001000.00000 50 D4 0.03267 0.06768 0.000001000.00000 51 D5 0.17949 -0.08518 0.000001000.00000 52 D6 0.16351 -0.12034 0.000001000.00000 53 D7 0.03399 0.02558 0.000001000.00000 54 D8 0.05067 0.06047 0.000001000.00000 55 D9 0.02473 0.07008 0.000001000.00000 56 D10 0.00958 -0.00492 0.000001000.00000 57 D11 0.02626 0.02997 0.000001000.00000 58 D12 0.00032 0.03958 0.000001000.00000 59 D13 -0.01886 -0.00121 0.000001000.00000 60 D14 -0.00218 0.03368 0.000001000.00000 61 D15 -0.02812 0.04328 0.000001000.00000 62 D16 -0.01624 -0.02626 0.000001000.00000 63 D17 -0.02406 0.05941 0.000001000.00000 64 D18 0.14256 -0.06325 0.000001000.00000 65 D19 -0.00304 0.01210 0.000001000.00000 66 D20 -0.01087 0.09776 0.000001000.00000 67 D21 0.15575 -0.02490 0.000001000.00000 68 D22 0.03487 -0.01175 0.000001000.00000 69 D23 0.02717 0.00716 0.000001000.00000 70 D24 0.04883 0.00415 0.000001000.00000 71 D25 0.04195 -0.02221 0.000001000.00000 72 D26 0.03426 -0.00330 0.000001000.00000 73 D27 0.05592 -0.00631 0.000001000.00000 74 D28 0.01465 -0.02084 0.000001000.00000 75 D29 0.00695 -0.00193 0.000001000.00000 76 D30 0.02861 -0.00494 0.000001000.00000 77 D31 -0.05829 0.07697 0.000001000.00000 78 D32 -0.07471 0.07699 0.000001000.00000 79 D33 0.01783 -0.01811 0.000001000.00000 80 D34 0.00140 -0.01809 0.000001000.00000 81 D35 -0.15191 0.10866 0.000001000.00000 82 D36 -0.16834 0.10869 0.000001000.00000 83 D37 -0.09379 0.02836 0.000001000.00000 84 D38 -0.19440 0.05452 0.000001000.00000 85 D39 -0.03138 -0.16439 0.000001000.00000 86 D40 -0.07377 0.02442 0.000001000.00000 87 D41 -0.17438 0.05058 0.000001000.00000 88 D42 -0.01136 -0.16832 0.000001000.00000 RFO step: Lambda0=1.203800418D-03 Lambda=-1.96577635D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03198396 RMS(Int)= 0.00077562 Iteration 2 RMS(Cart)= 0.00079319 RMS(Int)= 0.00030683 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00030683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 0.00655 0.00000 -0.00812 -0.00793 2.61782 R2 3.93545 -0.00398 0.00000 0.11910 0.11921 4.05466 R3 2.02993 0.00122 0.00000 0.00159 0.00159 2.03152 R4 2.03096 -0.00022 0.00000 -0.00124 -0.00124 2.02972 R5 2.59232 -0.00082 0.00000 0.01602 0.01602 2.60833 R6 2.02835 0.00244 0.00000 0.00545 0.00545 2.03381 R7 4.05482 0.01101 0.00000 -0.01447 -0.01458 4.04025 R8 2.02908 -0.00009 0.00000 0.00101 0.00101 2.03008 R9 2.02967 -0.00006 0.00000 0.00013 0.00013 2.02981 R10 2.58818 -0.00021 0.00000 0.01964 0.01960 2.60778 R11 2.03159 -0.00095 0.00000 -0.00192 -0.00192 2.02967 R12 2.02786 0.00042 0.00000 0.00219 0.00219 2.03005 R13 2.62004 0.00836 0.00000 -0.00224 -0.00239 2.61765 R14 2.03075 0.00097 0.00000 0.00235 0.00235 2.03311 R15 2.02934 0.00011 0.00000 0.00015 0.00015 2.02949 R16 2.03197 0.00019 0.00000 -0.00094 -0.00094 2.03103 A1 1.82028 0.00147 0.00000 -0.01687 -0.01686 1.80342 A2 2.05277 0.00120 0.00000 0.02513 0.02449 2.07727 A3 2.07906 -0.00107 0.00000 0.00298 0.00197 2.08103 A4 1.62851 -0.00098 0.00000 -0.02540 -0.02511 1.60340 A5 1.78790 -0.00054 0.00000 -0.02705 -0.02707 1.76084 A6 1.99231 -0.00010 0.00000 0.01309 0.01206 2.00437 A7 2.12806 0.00069 0.00000 0.00281 0.00280 2.13086 A8 2.04019 0.00070 0.00000 0.00551 0.00551 2.04569 A9 2.05696 -0.00159 0.00000 -0.00743 -0.00744 2.04953 A10 1.80031 -0.00051 0.00000 0.00789 0.00755 1.80786 A11 2.09481 -0.00013 0.00000 -0.01406 -0.01434 2.08046 A12 2.08594 -0.00004 0.00000 -0.00139 -0.00167 2.08427 A13 1.56475 -0.00055 0.00000 0.01312 0.01329 1.57805 A14 1.75400 0.00125 0.00000 0.02249 0.02263 1.77663 A15 2.00514 0.00010 0.00000 -0.00498 -0.00545 1.99968 A16 1.77288 -0.00059 0.00000 0.02552 0.02503 1.79791 A17 1.60641 -0.00122 0.00000 -0.01075 -0.01070 1.59571 A18 1.73827 0.00132 0.00000 0.02687 0.02724 1.76551 A19 2.07535 -0.00039 0.00000 -0.00486 -0.00490 2.07045 A20 2.10376 0.00057 0.00000 -0.00780 -0.00859 2.09517 A21 2.00797 0.00002 0.00000 -0.00726 -0.00741 2.00056 A22 2.09419 0.00111 0.00000 0.02451 0.02387 2.11807 A23 2.06380 -0.00150 0.00000 -0.01119 -0.01126 2.05254 A24 2.04817 0.00028 0.00000 0.00135 0.00121 2.04938 A25 1.79493 0.00183 0.00000 0.00055 0.00011 1.79504 A26 1.77676 -0.00029 0.00000 -0.01791 -0.01783 1.75892 A27 1.64598 -0.00114 0.00000 -0.04103 -0.04059 1.60539 A28 2.09861 -0.00097 0.00000 -0.00516 -0.00538 2.09323 A29 2.03882 0.00095 0.00000 0.02953 0.02909 2.06792 A30 1.99793 -0.00023 0.00000 0.00851 0.00747 2.00540 D1 1.11570 -0.00025 0.00000 0.00544 0.00527 1.12097 D2 -1.65875 0.00067 0.00000 0.00426 0.00413 -1.65462 D3 -0.65693 -0.00039 0.00000 0.03624 0.03654 -0.62039 D4 2.85180 0.00053 0.00000 0.03507 0.03540 2.88721 D5 3.09409 -0.00043 0.00000 -0.03910 -0.03935 3.05474 D6 0.31963 0.00050 0.00000 -0.04028 -0.04049 0.27915 D7 0.01565 -0.00046 0.00000 -0.00862 -0.00866 0.00700 D8 2.19948 -0.00090 0.00000 -0.02173 -0.02196 2.17752 D9 -2.05715 -0.00151 0.00000 -0.02729 -0.02717 -2.08432 D10 2.10297 0.00079 0.00000 0.00601 0.00596 2.10893 D11 -1.99638 0.00036 0.00000 -0.00710 -0.00735 -2.00373 D12 0.03017 -0.00025 0.00000 -0.01266 -0.01256 0.01761 D13 -2.16225 0.00033 0.00000 0.00809 0.00807 -2.15418 D14 0.02158 -0.00011 0.00000 -0.00502 -0.00524 0.01635 D15 2.04814 -0.00071 0.00000 -0.01059 -0.01045 2.03769 D16 -1.08407 0.00096 0.00000 -0.03244 -0.03229 -1.11636 D17 0.61493 -0.00006 0.00000 -0.01628 -0.01641 0.59852 D18 -3.00951 -0.00021 0.00000 -0.06507 -0.06490 -3.07441 D19 1.68703 0.00048 0.00000 -0.02864 -0.02856 1.65847 D20 -2.89716 -0.00053 0.00000 -0.01248 -0.01267 -2.90983 D21 -0.23841 -0.00068 0.00000 -0.06127 -0.06116 -0.29957 D22 -0.05935 0.00070 0.00000 0.03857 0.03868 -0.02068 D23 2.03628 -0.00011 0.00000 0.03486 0.03474 2.07102 D24 -2.22531 -0.00018 0.00000 0.02850 0.02813 -2.19718 D25 -2.16816 0.00106 0.00000 0.04856 0.04882 -2.11934 D26 -0.07253 0.00024 0.00000 0.04485 0.04489 -0.02764 D27 1.94907 0.00017 0.00000 0.03849 0.03828 1.98735 D28 2.10321 0.00097 0.00000 0.04918 0.04938 2.15259 D29 -2.08435 0.00015 0.00000 0.04546 0.04545 -2.03890 D30 -0.06275 0.00008 0.00000 0.03911 0.03884 -0.02391 D31 1.20584 -0.00325 0.00000 -0.04675 -0.04719 1.15864 D32 -1.51360 -0.00302 0.00000 -0.08506 -0.08523 -1.59883 D33 -0.52025 -0.00135 0.00000 -0.04772 -0.04781 -0.56806 D34 3.04350 -0.00112 0.00000 -0.08603 -0.08585 2.95765 D35 3.10069 -0.00179 0.00000 0.00078 0.00032 3.10101 D36 0.38126 -0.00157 0.00000 -0.03754 -0.03772 0.34353 D37 -1.19542 0.00167 0.00000 0.04519 0.04513 -1.15029 D38 3.13182 0.00119 0.00000 0.06975 0.06985 -3.08152 D39 0.57832 0.00169 0.00000 0.00744 0.00704 0.58536 D40 1.52770 0.00103 0.00000 0.08015 0.08015 1.60785 D41 -0.42825 0.00054 0.00000 0.10470 0.10487 -0.32338 D42 -2.98175 0.00105 0.00000 0.04239 0.04206 -2.93969 Item Value Threshold Converged? Maximum Force 0.011006 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.138329 0.001800 NO RMS Displacement 0.031821 0.001200 NO Predicted change in Energy=-4.697271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941297 -2.076920 -1.335934 2 6 0 0.666239 -0.761327 -1.671467 3 6 0 0.713433 0.257763 -0.741747 4 6 0 -0.840072 -0.248280 0.637242 5 6 0 -1.367306 -1.405122 0.100517 6 6 0 -0.627277 -2.574562 0.040897 7 1 0 -0.134883 -0.329771 1.443259 8 1 0 -1.419273 0.656457 0.639015 9 1 0 1.439980 0.213215 0.048322 10 1 0 0.431996 1.252245 -1.034233 11 1 0 -1.039939 -3.446391 -0.431344 12 1 0 0.090239 -0.591354 -2.564570 13 1 0 1.698946 -2.280151 -0.600838 14 1 0 -2.194270 -1.306826 -0.580637 15 1 0 0.812964 -2.844822 -2.075873 16 1 0 0.076536 -2.776424 0.827691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385288 0.000000 3 C 2.419860 1.380271 0.000000 4 C 3.226550 2.803984 2.138006 0.000000 5 C 2.800777 2.773032 2.793576 1.379976 0.000000 6 C 2.145633 2.809484 3.229876 2.410913 1.385203 7 H 3.454650 3.244927 2.416420 1.074056 2.116176 8 H 4.116317 3.420205 2.571750 1.074256 2.131382 9 H 2.722052 2.122753 1.074274 2.399675 3.240770 10 H 3.381382 2.124948 1.074127 2.581387 3.403930 11 H 2.572748 3.414457 4.109917 3.377830 2.134672 12 H 2.107309 1.076243 2.105244 3.351832 3.144732 13 H 1.075035 2.125925 2.726187 3.479649 3.264885 14 H 3.315916 3.109661 3.305848 2.106561 1.075873 15 H 1.074082 2.127445 3.378732 4.103115 3.400439 16 H 2.432775 3.264071 3.474919 2.695915 2.119889 6 7 8 9 10 6 C 0.000000 7 H 2.692240 0.000000 8 H 3.380013 1.808069 0.000000 9 H 3.470635 2.172757 2.953085 0.000000 10 H 4.113686 2.993675 2.565525 1.807634 0.000000 11 H 1.073958 3.747877 4.257103 4.446661 4.960568 12 H 3.352074 4.022660 3.754812 3.048989 2.420244 13 H 2.431012 3.368270 4.459170 2.589468 3.777673 14 H 2.109248 3.048256 2.437755 3.989221 3.694842 15 H 2.574500 4.428113 4.961094 3.775837 4.244538 16 H 1.074777 2.531745 3.749362 3.377031 4.452335 11 12 13 14 15 11 H 0.000000 12 H 3.738875 0.000000 13 H 2.981667 3.048970 0.000000 14 H 2.435673 3.109158 4.013091 0.000000 15 H 2.549434 2.416459 1.810952 3.693862 0.000000 16 H 1.811226 4.035115 2.217927 3.049535 2.996280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066053 1.212592 0.183181 2 6 0 -1.392005 0.001809 -0.405705 3 6 0 -1.068568 -1.207257 0.176272 4 6 0 1.069431 -1.206154 0.181224 5 6 0 1.380944 -0.006474 -0.425456 6 6 0 1.079550 1.204731 0.175322 7 1 0 1.093735 -1.262128 1.253545 8 1 0 1.278930 -2.132810 -0.320217 9 1 0 -1.078794 -1.292908 1.247077 10 1 0 -1.286423 -2.119700 -0.346927 11 1 0 1.281881 2.124239 -0.341352 12 1 0 -1.587297 0.006104 -1.464072 13 1 0 -1.096866 1.296486 1.254494 14 1 0 1.521698 -0.009026 -1.492078 15 1 0 -1.267546 2.124796 -0.346855 16 1 0 1.120885 1.269464 1.247352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5252327 3.7613907 2.3801009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7497122537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000618 0.004673 -0.006604 Ang= 0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602614158 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001230649 0.002862087 0.000088794 2 6 0.001363174 -0.003131216 -0.000291853 3 6 0.001480831 0.000498005 0.000193715 4 6 -0.000821241 0.000399682 0.000255369 5 6 0.001820605 -0.003504771 0.000302648 6 6 -0.000196711 0.003759671 -0.000955212 7 1 -0.000514356 -0.000021340 0.000627682 8 1 0.000262316 -0.000205768 -0.000974673 9 1 0.000548023 -0.000228269 -0.000681865 10 1 -0.000408180 -0.000058181 0.000381262 11 1 -0.000079631 0.000332712 -0.000018926 12 1 -0.000616226 0.000083171 0.000231805 13 1 -0.001056956 -0.000026104 0.000211032 14 1 -0.001103832 -0.000184461 0.000912109 15 1 0.000757025 -0.000103119 0.000118236 16 1 -0.000204191 -0.000472097 -0.000400124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759671 RMS 0.001148326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336899 RMS 0.000600454 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06812 -0.00181 0.01035 0.01572 0.01889 Eigenvalues --- 0.02883 0.03988 0.04405 0.05268 0.06102 Eigenvalues --- 0.06420 0.06572 0.06625 0.06773 0.07526 Eigenvalues --- 0.07860 0.08244 0.08346 0.08645 0.08731 Eigenvalues --- 0.09942 0.10343 0.14496 0.14958 0.15317 Eigenvalues --- 0.16402 0.19232 0.32010 0.34429 0.34435 Eigenvalues --- 0.34437 0.34440 0.34441 0.34474 0.34513 Eigenvalues --- 0.34572 0.34608 0.37906 0.39062 0.40842 Eigenvalues --- 0.47239 0.543151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 R13 D42 1 0.66093 -0.45113 0.14602 -0.13819 -0.13751 D39 R1 A27 D4 A4 1 -0.13655 -0.13574 -0.13185 0.13017 -0.12961 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05961 -0.13574 -0.00019 -0.06812 2 R2 -0.62013 0.66093 0.00061 -0.00181 3 R3 0.00411 -0.00590 0.00119 0.01035 4 R4 0.00534 -0.00124 0.00079 0.01572 5 R5 -0.05612 0.11546 -0.00035 0.01889 6 R6 0.00071 -0.02451 0.00036 0.02883 7 R7 0.51194 -0.45113 0.00012 0.03988 8 R8 -0.00242 0.00295 0.00054 0.04405 9 R9 -0.00359 0.00435 -0.00001 0.05268 10 R10 -0.05623 0.12222 0.00042 0.06102 11 R11 -0.00241 0.00101 -0.00016 0.06420 12 R12 -0.00360 0.00475 0.00003 0.06572 13 R13 0.05936 -0.13819 0.00035 0.06625 14 R14 0.00073 -0.01791 0.00036 0.06773 15 R15 0.00534 -0.00238 0.00047 0.07526 16 R16 0.00412 -0.00606 0.00000 0.07860 17 A1 0.07936 -0.10927 0.00011 0.08244 18 A2 -0.03695 0.02995 -0.00020 0.08346 19 A3 0.00635 0.05436 -0.00060 0.08645 20 A4 -0.00070 -0.12961 -0.00060 0.08731 21 A5 0.03666 0.03087 0.00096 0.09942 22 A6 -0.03216 0.02147 -0.00071 0.10343 23 A7 0.01217 0.08237 -0.00051 0.14496 24 A8 -0.01221 -0.02690 -0.00002 0.14958 25 A9 0.00300 -0.04679 0.00021 0.15317 26 A10 -0.12392 0.08364 -0.00087 0.16402 27 A11 -0.00258 -0.02249 0.00005 0.19232 28 A12 0.05710 -0.03590 -0.00038 0.32010 29 A13 0.05246 0.04981 -0.00007 0.34429 30 A14 -0.07454 -0.00077 -0.00004 0.34435 31 A15 0.02244 -0.00944 0.00009 0.34437 32 A16 -0.10839 0.08930 0.00002 0.34440 33 A17 -0.01401 0.04615 0.00003 0.34441 34 A18 -0.02621 0.00010 -0.00048 0.34474 35 A19 0.01406 -0.00694 -0.00031 0.34513 36 A20 0.03515 -0.04958 -0.00052 0.34572 37 A21 0.02805 -0.01163 0.00014 0.34608 38 A22 -0.00723 0.07719 0.00135 0.37906 39 A23 0.01255 -0.04621 -0.00143 0.39062 40 A24 -0.00240 -0.02752 -0.00052 0.40842 41 A25 0.11225 -0.10884 0.00319 0.47239 42 A26 0.03596 0.01977 -0.00311 0.54315 43 A27 -0.00119 -0.13185 0.000001000.00000 44 A28 -0.03619 0.05368 0.000001000.00000 45 A29 -0.01066 0.02778 0.000001000.00000 46 A30 -0.02972 0.02891 0.000001000.00000 47 D1 0.06842 -0.06436 0.000001000.00000 48 D2 0.05894 -0.08022 0.000001000.00000 49 D3 0.03376 0.14602 0.000001000.00000 50 D4 0.02427 0.13017 0.000001000.00000 51 D5 0.17138 -0.07609 0.000001000.00000 52 D6 0.16190 -0.09194 0.000001000.00000 53 D7 0.03387 -0.00447 0.000001000.00000 54 D8 0.05221 0.02034 0.000001000.00000 55 D9 0.02614 0.02250 0.000001000.00000 56 D10 0.00918 -0.03067 0.000001000.00000 57 D11 0.02752 -0.00586 0.000001000.00000 58 D12 0.00145 -0.00370 0.000001000.00000 59 D13 -0.01926 -0.03436 0.000001000.00000 60 D14 -0.00092 -0.00955 0.000001000.00000 61 D15 -0.02700 -0.00739 0.000001000.00000 62 D16 0.00110 -0.02286 0.000001000.00000 63 D17 -0.01159 0.07931 0.000001000.00000 64 D18 0.15382 -0.06345 0.000001000.00000 65 D19 0.00759 -0.00295 0.000001000.00000 66 D20 -0.00510 0.09922 0.000001000.00000 67 D21 0.16032 -0.04355 0.000001000.00000 68 D22 0.03112 -0.01013 0.000001000.00000 69 D23 0.02431 0.01003 0.000001000.00000 70 D24 0.04670 0.00873 0.000001000.00000 71 D25 0.03740 -0.01337 0.000001000.00000 72 D26 0.03059 0.00678 0.000001000.00000 73 D27 0.05298 0.00549 0.000001000.00000 74 D28 0.01000 -0.01526 0.000001000.00000 75 D29 0.00319 0.00490 0.000001000.00000 76 D30 0.02558 0.00360 0.000001000.00000 77 D31 -0.06591 0.03588 0.000001000.00000 78 D32 -0.07407 0.03285 0.000001000.00000 79 D33 0.01000 -0.06910 0.000001000.00000 80 D34 0.00183 -0.07213 0.000001000.00000 81 D35 -0.15903 0.07600 0.000001000.00000 82 D36 -0.16720 0.07297 0.000001000.00000 83 D37 -0.07925 0.07440 0.000001000.00000 84 D38 -0.18597 0.10142 0.000001000.00000 85 D39 -0.01809 -0.13655 0.000001000.00000 86 D40 -0.06795 0.07343 0.000001000.00000 87 D41 -0.17467 0.10046 0.000001000.00000 88 D42 -0.00679 -0.13751 0.000001000.00000 RFO step: Lambda0=5.341305028D-07 Lambda=-2.02234127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09430911 RMS(Int)= 0.00375827 Iteration 2 RMS(Cart)= 0.00467201 RMS(Int)= 0.00110044 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00110042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61782 -0.00304 0.00000 -0.02760 -0.02779 2.59002 R2 4.05466 -0.00072 0.00000 -0.03858 -0.03831 4.01635 R3 2.03152 -0.00060 0.00000 -0.00832 -0.00832 2.02320 R4 2.02972 -0.00010 0.00000 -0.00060 -0.00060 2.02912 R5 2.60833 0.00030 0.00000 0.00159 0.00189 2.61022 R6 2.03381 0.00015 0.00000 0.00687 0.00687 2.04068 R7 4.04025 0.00114 0.00000 -0.03942 -0.03979 4.00046 R8 2.03008 -0.00012 0.00000 -0.00027 -0.00027 2.02981 R9 2.02981 -0.00005 0.00000 -0.00088 -0.00088 2.02893 R10 2.60778 0.00008 0.00000 0.00644 0.00605 2.61383 R11 2.02967 0.00013 0.00000 0.00160 0.00160 2.03127 R12 2.03005 -0.00032 0.00000 -0.00318 -0.00318 2.02687 R13 2.61765 -0.00334 0.00000 -0.03639 -0.03596 2.58170 R14 2.03311 0.00025 0.00000 0.00749 0.00749 2.04060 R15 2.02949 -0.00023 0.00000 -0.00287 -0.00287 2.02662 R16 2.03103 -0.00034 0.00000 -0.00352 -0.00352 2.02751 A1 1.80342 0.00037 0.00000 0.02356 0.01982 1.82324 A2 2.07727 0.00014 0.00000 0.03073 0.03094 2.10820 A3 2.08103 0.00002 0.00000 -0.02573 -0.02494 2.05609 A4 1.60340 -0.00052 0.00000 -0.02370 -0.02247 1.58093 A5 1.76084 -0.00002 0.00000 0.00389 0.00530 1.76613 A6 2.00437 -0.00010 0.00000 -0.00667 -0.00694 1.99743 A7 2.13086 -0.00043 0.00000 -0.01474 -0.01657 2.11430 A8 2.04569 0.00017 0.00000 0.00572 0.00587 2.05157 A9 2.04953 0.00018 0.00000 -0.00105 -0.00023 2.04929 A10 1.80786 -0.00030 0.00000 0.00355 0.00066 1.80853 A11 2.08046 -0.00027 0.00000 -0.02291 -0.02356 2.05690 A12 2.08427 0.00019 0.00000 -0.00131 -0.00147 2.08279 A13 1.57805 0.00059 0.00000 0.07560 0.07591 1.65395 A14 1.77663 -0.00022 0.00000 -0.01522 -0.01300 1.76363 A15 1.99968 0.00006 0.00000 -0.00745 -0.00821 1.99148 A16 1.79791 0.00014 0.00000 0.04142 0.03721 1.83512 A17 1.59571 -0.00001 0.00000 0.00224 0.00368 1.59939 A18 1.76551 -0.00004 0.00000 0.03587 0.03802 1.80353 A19 2.07045 -0.00017 0.00000 -0.00811 -0.00895 2.06150 A20 2.09517 -0.00001 0.00000 -0.02405 -0.02475 2.07042 A21 2.00056 0.00013 0.00000 -0.00859 -0.00987 1.99069 A22 2.11807 -0.00055 0.00000 -0.02460 -0.02673 2.09134 A23 2.05254 0.00027 0.00000 0.01271 0.01350 2.06604 A24 2.04938 0.00024 0.00000 0.01563 0.01662 2.06600 A25 1.79504 0.00080 0.00000 0.02532 0.02262 1.81766 A26 1.75892 -0.00011 0.00000 -0.01683 -0.01523 1.74370 A27 1.60539 -0.00047 0.00000 0.00318 0.00340 1.60879 A28 2.09323 -0.00033 0.00000 0.00072 0.00107 2.09430 A29 2.06792 0.00024 0.00000 0.00052 0.00073 2.06864 A30 2.00540 -0.00003 0.00000 -0.00782 -0.00803 1.99737 D1 1.12097 0.00011 0.00000 -0.09255 -0.09259 1.02838 D2 -1.65462 0.00035 0.00000 -0.06149 -0.06072 -1.71535 D3 -0.62039 0.00046 0.00000 -0.08885 -0.08870 -0.70909 D4 2.88721 0.00070 0.00000 -0.05779 -0.05684 2.83037 D5 3.05474 0.00035 0.00000 -0.08351 -0.08445 2.97028 D6 0.27915 0.00059 0.00000 -0.05245 -0.05259 0.22656 D7 0.00700 0.00005 0.00000 0.14554 0.14585 0.15284 D8 2.17752 -0.00004 0.00000 0.14928 0.14941 2.32693 D9 -2.08432 -0.00020 0.00000 0.13978 0.13999 -1.94432 D10 2.10893 0.00011 0.00000 0.17480 0.17486 2.28379 D11 -2.00373 0.00001 0.00000 0.17853 0.17842 -1.82531 D12 0.01761 -0.00014 0.00000 0.16904 0.16900 0.18662 D13 -2.15418 -0.00011 0.00000 0.16302 0.16327 -1.99091 D14 0.01635 -0.00021 0.00000 0.16675 0.16684 0.18318 D15 2.03769 -0.00036 0.00000 0.15726 0.15742 2.19511 D16 -1.11636 0.00012 0.00000 -0.04398 -0.04173 -1.15809 D17 0.59852 0.00055 0.00000 0.04073 0.04081 0.63934 D18 -3.07441 0.00051 0.00000 -0.02684 -0.02529 -3.09970 D19 1.65847 -0.00012 0.00000 -0.07377 -0.07234 1.58613 D20 -2.90983 0.00031 0.00000 0.01094 0.01020 -2.89963 D21 -0.29957 0.00027 0.00000 -0.05664 -0.05590 -0.35548 D22 -0.02068 0.00017 0.00000 0.14773 0.14873 0.12806 D23 2.07102 0.00002 0.00000 0.14662 0.14698 2.21800 D24 -2.19718 0.00015 0.00000 0.14268 0.14276 -2.05442 D25 -2.11934 0.00033 0.00000 0.14955 0.15003 -1.96931 D26 -0.02764 0.00018 0.00000 0.14844 0.14828 0.12064 D27 1.98735 0.00031 0.00000 0.14450 0.14406 2.13141 D28 2.15259 0.00016 0.00000 0.14112 0.14177 2.29436 D29 -2.03890 0.00001 0.00000 0.14000 0.14002 -1.89888 D30 -0.02391 0.00014 0.00000 0.13606 0.13580 0.11189 D31 1.15864 -0.00072 0.00000 -0.11966 -0.12033 1.03831 D32 -1.59883 -0.00069 0.00000 -0.13429 -0.13415 -1.73298 D33 -0.56806 -0.00074 0.00000 -0.14411 -0.14357 -0.71164 D34 2.95765 -0.00070 0.00000 -0.15874 -0.15739 2.80026 D35 3.10101 -0.00068 0.00000 -0.05683 -0.05852 3.04249 D36 0.34353 -0.00065 0.00000 -0.07146 -0.07233 0.27120 D37 -1.15029 0.00028 0.00000 -0.01971 -0.01827 -1.16856 D38 -3.08152 0.00001 0.00000 -0.01688 -0.01575 -3.09727 D39 0.58536 0.00027 0.00000 -0.00089 -0.00056 0.58480 D40 1.60785 0.00025 0.00000 -0.00570 -0.00511 1.60274 D41 -0.32338 -0.00002 0.00000 -0.00287 -0.00259 -0.32597 D42 -2.93969 0.00024 0.00000 0.01312 0.01260 -2.92709 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.257886 0.001800 NO RMS Displacement 0.093661 0.001200 NO Predicted change in Energy=-1.090678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902039 -2.068333 -1.378677 2 6 0 0.688682 -0.745774 -1.668170 3 6 0 0.756850 0.220908 -0.683900 4 6 0 -0.883461 -0.232912 0.575034 5 6 0 -1.379519 -1.434748 0.103122 6 6 0 -0.574599 -2.538287 0.075917 7 1 0 -0.250928 -0.252188 1.443912 8 1 0 -1.500294 0.641547 0.502548 9 1 0 1.496059 0.101669 0.086235 10 1 0 0.546577 1.243323 -0.935309 11 1 0 -0.943467 -3.461129 -0.327110 12 1 0 0.114923 -0.514545 -2.553310 13 1 0 1.677802 -2.363089 -0.702245 14 1 0 -2.244801 -1.414684 -0.542583 15 1 0 0.679983 -2.790276 -2.141866 16 1 0 0.162764 -2.653750 0.846701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370581 0.000000 3 C 2.396752 1.381271 0.000000 4 C 3.220833 2.786867 2.116952 0.000000 5 C 2.793325 2.808846 2.815079 1.383180 0.000000 6 C 2.125361 2.801932 3.156460 2.378922 1.366175 7 H 3.548905 3.288093 2.401462 1.074904 2.114210 8 H 4.080889 3.380575 2.584432 1.072574 2.117812 9 H 2.684722 2.109017 1.074130 2.452139 3.260339 10 H 3.360058 2.124567 1.073663 2.550571 3.458359 11 H 2.539993 3.440277 4.071336 3.352440 2.116946 12 H 2.100850 1.079879 2.108947 3.295850 3.183828 13 H 1.070630 2.127694 2.743271 3.567796 3.295094 14 H 3.320980 3.212431 3.421263 2.121062 1.079839 15 H 1.073764 2.098679 3.346462 4.045493 3.334513 16 H 2.416929 3.200241 3.310489 2.651197 2.101788 6 7 8 9 10 6 C 0.000000 7 H 2.683734 0.000000 8 H 3.339202 1.801623 0.000000 9 H 3.355160 2.240640 3.072933 0.000000 10 H 4.071878 2.921174 2.572789 1.802343 0.000000 11 H 1.072442 3.730072 4.222598 4.337703 4.972122 12 H 3.388777 4.022495 3.644687 3.042114 2.427829 13 H 2.389464 3.575178 4.536481 2.594179 3.786845 14 H 2.105850 3.045175 2.423773 4.085190 3.874407 15 H 2.560476 4.490690 4.850148 3.740823 4.212303 16 H 1.072914 2.509044 3.707180 3.154095 4.302330 11 12 13 14 15 11 H 0.000000 12 H 3.841681 0.000000 13 H 2.866612 3.047318 0.000000 14 H 2.434714 3.228246 4.038784 0.000000 15 H 2.525663 2.380657 1.802953 3.606150 0.000000 16 H 1.803730 4.017283 2.186105 3.043315 3.036065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120657 1.161050 0.113704 2 6 0 -1.400693 -0.075205 -0.407589 3 6 0 -0.998858 -1.229485 0.235898 4 6 0 1.113370 -1.159056 0.113351 5 6 0 1.403474 0.086763 -0.412920 6 6 0 0.999936 1.213456 0.245985 7 1 0 1.210323 -1.295494 1.175143 8 1 0 1.356879 -2.029934 -0.463443 9 1 0 -1.025605 -1.240709 1.309636 10 1 0 -1.199645 -2.181694 -0.217681 11 1 0 1.187534 2.179721 -0.179774 12 1 0 -1.591822 -0.138198 -1.468551 13 1 0 -1.201656 1.343476 1.165564 14 1 0 1.622631 0.159910 -1.467752 15 1 0 -1.312334 2.019478 -0.502193 16 1 0 0.974257 1.198305 1.318484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6139186 3.7547228 2.4021886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6627552375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 -0.001468 0.003956 -0.023472 Ang= -2.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.601019238 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002227817 -0.009275862 -0.007885694 2 6 -0.006040254 0.003782120 -0.002318743 3 6 -0.000777982 0.006549486 0.002077096 4 6 0.002782373 0.007301367 0.003055221 5 6 -0.003982060 0.004625063 -0.004812301 6 6 -0.001821587 -0.013613817 0.002259724 7 1 0.001555607 0.000536919 -0.001045145 8 1 0.000241615 0.002429466 -0.000172828 9 1 -0.001624059 -0.000411731 0.002999844 10 1 -0.000649325 0.000771348 0.000282374 11 1 -0.000074972 -0.001453351 -0.000848658 12 1 0.000314768 -0.000686267 0.002656077 13 1 0.000747632 0.001173204 0.003121032 14 1 0.003086062 0.000329935 0.000699101 15 1 0.002149612 -0.002271226 -0.000019819 16 1 0.001864753 0.000213344 -0.000047283 ------------------------------------------------------------------- Cartesian Forces: Max 0.013613817 RMS 0.003679848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012071620 RMS 0.002728435 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06894 0.00279 0.00995 0.01699 0.01884 Eigenvalues --- 0.02900 0.04024 0.04465 0.05311 0.06056 Eigenvalues --- 0.06458 0.06569 0.06706 0.06860 0.07454 Eigenvalues --- 0.07879 0.08300 0.08318 0.08630 0.08900 Eigenvalues --- 0.10092 0.10508 0.14607 0.14865 0.15225 Eigenvalues --- 0.16758 0.19313 0.31946 0.34430 0.34435 Eigenvalues --- 0.34437 0.34440 0.34441 0.34476 0.34515 Eigenvalues --- 0.34587 0.34610 0.37963 0.39135 0.40867 Eigenvalues --- 0.47125 0.548321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 D42 D39 1 0.65219 -0.45684 -0.14116 -0.13684 -0.13608 R1 D3 A27 A4 R10 1 -0.13550 0.13423 -0.12882 -0.12823 0.12234 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06146 -0.13550 0.00524 -0.06894 2 R2 -0.61650 0.65219 -0.00167 0.00279 3 R3 0.00450 -0.00637 -0.00143 0.00995 4 R4 0.00552 -0.00106 -0.00297 0.01699 5 R5 -0.05501 0.11672 0.00011 0.01884 6 R6 0.00065 -0.02412 0.00125 0.02900 7 R7 0.51424 -0.45684 -0.00215 0.04024 8 R8 -0.00225 0.00317 0.00186 0.04465 9 R9 -0.00341 0.00437 0.00082 0.05311 10 R10 -0.05690 0.12234 -0.00202 0.06056 11 R11 -0.00229 0.00126 0.00109 0.06458 12 R12 -0.00335 0.00472 -0.00270 0.06569 13 R13 0.05989 -0.14116 0.00146 0.06706 14 R14 0.00065 -0.01749 -0.00296 0.06860 15 R15 0.00559 -0.00239 -0.00131 0.07454 16 R16 0.00438 -0.00611 -0.00057 0.07879 17 A1 0.07541 -0.10678 -0.00054 0.08300 18 A2 -0.04035 0.03547 0.00205 0.08318 19 A3 0.00957 0.04956 -0.00040 0.08630 20 A4 0.00197 -0.12823 0.00113 0.08900 21 A5 0.03668 0.03206 -0.00080 0.10092 22 A6 -0.03178 0.02013 -0.00199 0.10508 23 A7 0.00498 0.08627 0.00488 0.14607 24 A8 -0.00807 -0.02831 0.00012 0.14865 25 A9 0.00709 -0.04927 -0.00082 0.15225 26 A10 -0.12845 0.08393 0.00412 0.16758 27 A11 0.00195 -0.02754 -0.00047 0.19313 28 A12 0.06066 -0.03924 0.00370 0.31946 29 A13 0.05279 0.05811 0.00073 0.34430 30 A14 -0.07472 -0.00210 0.00012 0.34435 31 A15 0.02667 -0.01336 -0.00050 0.34437 32 A16 -0.11200 0.09061 -0.00045 0.34440 33 A17 -0.01479 0.04641 -0.00025 0.34441 34 A18 -0.02607 0.00685 0.00099 0.34476 35 A19 0.02059 -0.01233 0.00113 0.34515 36 A20 0.04033 -0.05509 0.00274 0.34587 37 A21 0.03141 -0.01635 -0.00138 0.34610 38 A22 0.00097 0.06721 -0.00763 0.37963 39 A23 0.00884 -0.04144 0.00870 0.39135 40 A24 -0.00652 -0.02296 0.00241 0.40867 41 A25 0.10872 -0.10764 -0.00003 0.47125 42 A26 0.03719 0.01941 0.01897 0.54832 43 A27 -0.00007 -0.12882 0.000001000.00000 44 A28 -0.03845 0.05742 0.000001000.00000 45 A29 -0.00968 0.02618 0.000001000.00000 46 A30 -0.02991 0.02759 0.000001000.00000 47 D1 0.07673 -0.07841 0.000001000.00000 48 D2 0.06409 -0.09055 0.000001000.00000 49 D3 0.04008 0.13423 0.000001000.00000 50 D4 0.02745 0.12209 0.000001000.00000 51 D5 0.17667 -0.08627 0.000001000.00000 52 D6 0.16403 -0.09841 0.000001000.00000 53 D7 0.03539 0.00756 0.000001000.00000 54 D8 0.05084 0.03754 0.000001000.00000 55 D9 0.02487 0.04099 0.000001000.00000 56 D10 0.00685 -0.01371 0.000001000.00000 57 D11 0.02230 0.01628 0.000001000.00000 58 D12 -0.00367 0.01972 0.000001000.00000 59 D13 -0.02146 -0.01838 0.000001000.00000 60 D14 -0.00601 0.01161 0.000001000.00000 61 D15 -0.03198 0.01505 0.000001000.00000 62 D16 -0.00201 -0.02737 0.000001000.00000 63 D17 -0.01530 0.08179 0.000001000.00000 64 D18 0.15139 -0.06451 0.000001000.00000 65 D19 0.00729 -0.01072 0.000001000.00000 66 D20 -0.00599 0.09844 0.000001000.00000 67 D21 0.16070 -0.04785 0.000001000.00000 68 D22 0.02013 0.01660 0.000001000.00000 69 D23 0.01594 0.03585 0.000001000.00000 70 D24 0.04073 0.03265 0.000001000.00000 71 D25 0.03119 0.00667 0.000001000.00000 72 D26 0.02701 0.02591 0.000001000.00000 73 D27 0.05179 0.02271 0.000001000.00000 74 D28 0.00395 0.00597 0.000001000.00000 75 D29 -0.00024 0.02521 0.000001000.00000 76 D30 0.02455 0.02201 0.000001000.00000 77 D31 -0.06215 0.01928 0.000001000.00000 78 D32 -0.07058 0.01616 0.000001000.00000 79 D33 0.01414 -0.08515 0.000001000.00000 80 D34 0.00571 -0.08827 0.000001000.00000 81 D35 -0.15431 0.06346 0.000001000.00000 82 D36 -0.16273 0.06034 0.000001000.00000 83 D37 -0.08154 0.07273 0.000001000.00000 84 D38 -0.18671 0.09705 0.000001000.00000 85 D39 -0.01993 -0.13608 0.000001000.00000 86 D40 -0.06990 0.07197 0.000001000.00000 87 D41 -0.17507 0.09630 0.000001000.00000 88 D42 -0.00829 -0.13684 0.000001000.00000 RFO step: Lambda0=3.955883065D-04 Lambda=-3.13787705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04350281 RMS(Int)= 0.00095147 Iteration 2 RMS(Cart)= 0.00106285 RMS(Int)= 0.00033191 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00033190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59002 0.01090 0.00000 0.02880 0.02865 2.61867 R2 4.01635 0.00260 0.00000 -0.01278 -0.01272 4.00363 R3 2.02320 0.00219 0.00000 0.00614 0.00614 2.02934 R4 2.02912 0.00110 0.00000 0.00146 0.00146 2.03058 R5 2.61022 0.00748 0.00000 -0.00185 -0.00169 2.60853 R6 2.04068 -0.00249 0.00000 -0.00732 -0.00732 2.03335 R7 4.00046 -0.00596 0.00000 0.02318 0.02310 4.02356 R8 2.02981 0.00108 0.00000 0.00159 0.00159 2.03140 R9 2.02893 0.00080 0.00000 0.00085 0.00085 2.02977 R10 2.61383 0.00932 0.00000 -0.00131 -0.00148 2.61235 R11 2.03127 0.00006 0.00000 -0.00045 -0.00045 2.03082 R12 2.02687 0.00185 0.00000 0.00334 0.00334 2.03021 R13 2.58170 0.01207 0.00000 0.03389 0.03410 2.61580 R14 2.04060 -0.00288 0.00000 -0.00747 -0.00747 2.03313 R15 2.02662 0.00160 0.00000 0.00318 0.00318 2.02980 R16 2.02751 0.00122 0.00000 0.00311 0.00311 2.03062 A1 1.82324 -0.00238 0.00000 -0.00962 -0.01040 1.81285 A2 2.10820 -0.00060 0.00000 -0.02813 -0.02819 2.08001 A3 2.05609 0.00141 0.00000 0.02130 0.02159 2.07769 A4 1.58093 -0.00005 0.00000 0.01462 0.01494 1.59587 A5 1.76613 0.00143 0.00000 0.00383 0.00395 1.77008 A6 1.99743 -0.00028 0.00000 0.00149 0.00138 1.99881 A7 2.11430 0.00567 0.00000 0.01074 0.01046 2.12476 A8 2.05157 -0.00233 0.00000 -0.00596 -0.00599 2.04557 A9 2.04929 -0.00280 0.00000 -0.00156 -0.00134 2.04796 A10 1.80853 -0.00043 0.00000 -0.00742 -0.00756 1.80096 A11 2.05690 0.00086 0.00000 0.01551 0.01483 2.07173 A12 2.08279 0.00057 0.00000 0.01148 0.01093 2.09373 A13 1.65395 -0.00144 0.00000 -0.04640 -0.04651 1.60744 A14 1.76363 -0.00065 0.00000 -0.01231 -0.01181 1.75182 A15 1.99148 -0.00002 0.00000 0.01002 0.00899 2.00047 A16 1.83512 -0.00135 0.00000 -0.02419 -0.02490 1.81023 A17 1.59939 -0.00021 0.00000 -0.00968 -0.00906 1.59033 A18 1.80353 -0.00088 0.00000 -0.03524 -0.03496 1.76857 A19 2.06150 0.00083 0.00000 0.01920 0.01849 2.07999 A20 2.07042 0.00095 0.00000 0.01298 0.01198 2.08239 A21 1.99069 -0.00036 0.00000 0.00915 0.00822 1.99891 A22 2.09134 0.00591 0.00000 0.02853 0.02828 2.11961 A23 2.06604 -0.00291 0.00000 -0.01472 -0.01466 2.05138 A24 2.06600 -0.00263 0.00000 -0.01616 -0.01598 2.05002 A25 1.81766 -0.00342 0.00000 -0.01275 -0.01300 1.80466 A26 1.74370 0.00084 0.00000 0.00577 0.00605 1.74975 A27 1.60879 0.00044 0.00000 0.00453 0.00439 1.61318 A28 2.09430 0.00195 0.00000 0.00303 0.00295 2.09725 A29 2.06864 -0.00058 0.00000 -0.00558 -0.00543 2.06321 A30 1.99737 -0.00026 0.00000 0.00421 0.00417 2.00154 D1 1.02838 -0.00009 0.00000 0.05516 0.05540 1.08377 D2 -1.71535 -0.00089 0.00000 0.04663 0.04698 -1.66836 D3 -0.70909 0.00174 0.00000 0.05374 0.05385 -0.65524 D4 2.83037 0.00094 0.00000 0.04522 0.04544 2.87581 D5 2.97028 0.00075 0.00000 0.06372 0.06366 3.03394 D6 0.22656 -0.00004 0.00000 0.05520 0.05525 0.28181 D7 0.15284 -0.00080 0.00000 -0.07146 -0.07125 0.08160 D8 2.32693 0.00039 0.00000 -0.07058 -0.07047 2.25647 D9 -1.94432 0.00032 0.00000 -0.06460 -0.06447 -2.00879 D10 2.28379 -0.00187 0.00000 -0.09805 -0.09797 2.18581 D11 -1.82531 -0.00067 0.00000 -0.09717 -0.09719 -1.92250 D12 0.18662 -0.00075 0.00000 -0.09119 -0.09119 0.09542 D13 -1.99091 -0.00202 0.00000 -0.09286 -0.09268 -2.08358 D14 0.18318 -0.00083 0.00000 -0.09198 -0.09190 0.09129 D15 2.19511 -0.00090 0.00000 -0.08600 -0.08590 2.10921 D16 -1.15809 -0.00105 0.00000 0.00166 0.00227 -1.15582 D17 0.63934 -0.00271 0.00000 -0.05225 -0.05232 0.58702 D18 -3.09970 -0.00021 0.00000 0.01665 0.01710 -3.08260 D19 1.58613 -0.00016 0.00000 0.00921 0.00968 1.59581 D20 -2.89963 -0.00181 0.00000 -0.04470 -0.04491 -2.94453 D21 -0.35548 0.00068 0.00000 0.02419 0.02451 -0.33097 D22 0.12806 -0.00040 0.00000 -0.05427 -0.05372 0.07433 D23 2.21800 0.00015 0.00000 -0.04177 -0.04157 2.17643 D24 -2.05442 -0.00040 0.00000 -0.03998 -0.03992 -2.09433 D25 -1.96931 -0.00073 0.00000 -0.05364 -0.05327 -2.02258 D26 0.12064 -0.00018 0.00000 -0.04113 -0.04112 0.07952 D27 2.13141 -0.00074 0.00000 -0.03935 -0.03947 2.09194 D28 2.29436 -0.00022 0.00000 -0.04980 -0.04958 2.24478 D29 -1.89888 0.00033 0.00000 -0.03730 -0.03743 -1.93630 D30 0.11189 -0.00022 0.00000 -0.03551 -0.03578 0.07612 D31 1.03831 0.00117 0.00000 0.04914 0.04913 1.08744 D32 -1.73298 0.00067 0.00000 0.05969 0.05979 -1.67319 D33 -0.71164 0.00191 0.00000 0.06787 0.06828 -0.64335 D34 2.80026 0.00141 0.00000 0.07842 0.07895 2.87921 D35 3.04249 -0.00040 0.00000 -0.00589 -0.00631 3.03618 D36 0.27120 -0.00090 0.00000 0.00467 0.00436 0.27556 D37 -1.16856 -0.00013 0.00000 0.00537 0.00569 -1.16287 D38 -3.09727 0.00030 0.00000 0.00573 0.00594 -3.09132 D39 0.58480 -0.00186 0.00000 0.00115 0.00130 0.58610 D40 1.60274 0.00031 0.00000 -0.00488 -0.00470 1.59803 D41 -0.32597 0.00074 0.00000 -0.00453 -0.00445 -0.33042 D42 -2.92709 -0.00142 0.00000 -0.00911 -0.00909 -2.93618 Item Value Threshold Converged? Maximum Force 0.012072 0.000450 NO RMS Force 0.002728 0.000300 NO Maximum Displacement 0.131941 0.001800 NO RMS Displacement 0.043684 0.001200 NO Predicted change in Energy=-1.575403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912803 -2.081383 -1.360129 2 6 0 0.666871 -0.752305 -1.665663 3 6 0 0.742306 0.238937 -0.707962 4 6 0 -0.866022 -0.231355 0.605617 5 6 0 -1.364797 -1.417978 0.101470 6 6 0 -0.590210 -2.564152 0.052837 7 1 0 -0.198293 -0.259274 1.447201 8 1 0 -1.461416 0.660358 0.538044 9 1 0 1.466741 0.141225 0.080204 10 1 0 0.493222 1.251990 -0.963687 11 1 0 -0.982953 -3.462782 -0.385294 12 1 0 0.073544 -0.550299 -2.540272 13 1 0 1.688514 -2.322183 -0.657629 14 1 0 -2.207510 -1.360098 -0.564876 15 1 0 0.745067 -2.829400 -2.113097 16 1 0 0.130741 -2.723570 0.833535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385742 0.000000 3 C 2.416252 1.380377 0.000000 4 C 3.232797 2.789241 2.129175 0.000000 5 C 2.786366 2.773725 2.800077 1.382395 0.000000 6 C 2.118629 2.795762 3.195579 2.413210 1.384220 7 H 3.526431 3.268257 2.403678 1.074665 2.124693 8 H 4.093545 3.373654 2.566421 1.074342 2.125891 9 H 2.705807 2.118074 1.074970 2.420054 3.232518 10 H 3.382984 2.130756 1.074110 2.551582 3.422794 11 H 2.540169 3.421688 4.096750 3.381966 2.136344 12 H 2.107442 1.076004 2.104161 3.298656 3.130573 13 H 1.073881 2.127065 2.730784 3.534545 3.273610 14 H 3.299853 3.137389 3.358392 2.108009 1.075887 15 H 1.074536 2.126179 3.374775 4.091071 3.368671 16 H 2.415821 3.227896 3.395096 2.693811 2.115921 6 7 8 9 10 6 C 0.000000 7 H 2.722189 0.000000 8 H 3.375187 1.807697 0.000000 9 H 3.398656 2.191214 3.008857 0.000000 10 H 4.095129 2.928223 2.534923 1.808659 0.000000 11 H 1.074123 3.773088 4.252265 4.382528 4.974203 12 H 3.349685 4.007310 3.646618 3.047310 2.431048 13 H 2.399145 3.499421 4.499694 2.581077 3.781151 14 H 2.108785 3.049134 2.419779 4.021221 3.778359 15 H 2.558241 4.491236 4.906682 3.762446 4.247625 16 H 1.074558 2.560782 3.751432 3.249531 4.377953 11 12 13 14 15 11 H 0.000000 12 H 3.773947 0.000000 13 H 2.917510 3.048286 0.000000 14 H 2.439891 3.124286 4.014127 0.000000 15 H 2.524387 2.414068 1.807138 3.643288 0.000000 16 H 1.808948 4.013596 2.193477 3.046642 3.011850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110603 1.173298 0.141430 2 6 0 -1.385427 -0.067392 -0.411237 3 6 0 -1.011081 -1.239818 0.213842 4 6 0 1.115774 -1.170678 0.142490 5 6 0 1.385100 0.065731 -0.414083 6 6 0 1.005730 1.238931 0.214999 7 1 0 1.176425 -1.289601 1.208832 8 1 0 1.337170 -2.059615 -0.418745 9 1 0 -1.013305 -1.275540 1.288216 10 1 0 -1.190056 -2.184169 -0.265618 11 1 0 1.184161 2.186841 -0.257622 12 1 0 -1.555954 -0.106072 -1.472939 13 1 0 -1.178453 1.298929 1.205776 14 1 0 1.561122 0.106054 -1.474707 15 1 0 -1.331237 2.058038 -0.427061 16 1 0 1.013169 1.264707 1.289221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292509 3.7932928 2.3934733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1284949901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001050 -0.001449 0.001909 Ang= 0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602533748 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879146 0.000685628 0.000202415 2 6 0.000202433 -0.000466410 0.000686308 3 6 0.002138686 -0.000022657 -0.001894237 4 6 -0.001996549 -0.001333221 0.001192525 5 6 0.000735546 -0.000069440 0.000988592 6 6 0.000019241 0.001290599 -0.000446444 7 1 0.000188450 -0.000404535 -0.000681234 8 1 -0.000087792 -0.000189246 0.000470902 9 1 -0.000339106 0.000063492 -0.000154767 10 1 -0.000073231 -0.000289034 -0.000378532 11 1 -0.000775021 0.000470341 0.000333630 12 1 -0.000106385 0.000274792 -0.000299483 13 1 0.000219221 0.000437539 0.000335578 14 1 -0.000105793 0.000060761 -0.000380267 15 1 0.000833760 0.000115232 0.000021889 16 1 0.000025687 -0.000623841 0.000003124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138686 RMS 0.000718421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261608 RMS 0.000436260 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07034 0.00117 0.01019 0.01692 0.01884 Eigenvalues --- 0.02936 0.04049 0.04530 0.05281 0.06127 Eigenvalues --- 0.06414 0.06610 0.06700 0.06773 0.07482 Eigenvalues --- 0.07884 0.08277 0.08403 0.08598 0.08796 Eigenvalues --- 0.09998 0.10371 0.14683 0.14912 0.15262 Eigenvalues --- 0.16656 0.19306 0.31990 0.34432 0.34435 Eigenvalues --- 0.34438 0.34441 0.34444 0.34476 0.34515 Eigenvalues --- 0.34598 0.34612 0.38006 0.39161 0.40867 Eigenvalues --- 0.47221 0.552701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 D39 R1 1 0.64434 -0.45744 -0.14040 -0.13718 -0.13555 D42 A4 A27 D3 R10 1 -0.13513 -0.13209 -0.12853 0.12458 0.12404 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06048 -0.13555 -0.00143 -0.07034 2 R2 -0.61374 0.64434 -0.00132 0.00117 3 R3 0.00454 -0.00720 0.00018 0.01019 4 R4 0.00569 -0.00078 -0.00045 0.01692 5 R5 -0.05471 0.11702 -0.00001 0.01884 6 R6 0.00103 -0.02426 -0.00032 0.02936 7 R7 0.51616 -0.45744 0.00013 0.04049 8 R8 -0.00210 0.00373 -0.00037 0.04530 9 R9 -0.00323 0.00453 0.00000 0.05281 10 R10 -0.05639 0.12404 0.00004 0.06127 11 R11 -0.00208 0.00199 -0.00006 0.06414 12 R12 -0.00324 0.00471 -0.00012 0.06610 13 R13 0.05989 -0.14040 0.00012 0.06700 14 R14 0.00104 -0.01760 0.00011 0.06773 15 R15 0.00571 -0.00219 -0.00051 0.07482 16 R16 0.00450 -0.00643 0.00001 0.07884 17 A1 0.07299 -0.10404 0.00007 0.08277 18 A2 -0.03962 0.03897 0.00042 0.08403 19 A3 0.00879 0.04783 0.00022 0.08598 20 A4 0.00411 -0.13209 0.00022 0.08796 21 A5 0.03608 0.02967 0.00008 0.09998 22 A6 -0.03254 0.02097 0.00035 0.10371 23 A7 0.00862 0.08541 -0.00134 0.14683 24 A8 -0.00957 -0.02844 0.00022 0.14912 25 A9 0.00558 -0.04940 0.00023 0.15262 26 A10 -0.12915 0.08273 -0.00093 0.16656 27 A11 -0.00231 -0.02513 0.00013 0.19306 28 A12 0.05640 -0.03620 0.00050 0.31990 29 A13 0.05683 0.06312 -0.00013 0.34432 30 A14 -0.07423 -0.00272 -0.00005 0.34435 31 A15 0.02313 -0.01111 -0.00005 0.34438 32 A16 -0.11294 0.09343 0.00007 0.34441 33 A17 -0.01074 0.04580 -0.00035 0.34444 34 A18 -0.02588 0.00853 0.00051 0.34476 35 A19 0.01562 -0.01094 0.00009 0.34515 36 A20 0.03572 -0.05112 -0.00038 0.34598 37 A21 0.02816 -0.01406 0.00015 0.34612 38 A22 -0.00217 0.06814 0.00009 0.38006 39 A23 0.01059 -0.04119 -0.00033 0.39161 40 A24 -0.00426 -0.02293 0.00015 0.40867 41 A25 0.10776 -0.10565 0.00014 0.47221 42 A26 0.03726 0.01580 -0.00282 0.55270 43 A27 0.00155 -0.12853 0.000001000.00000 44 A28 -0.03751 0.05704 0.000001000.00000 45 A29 -0.01001 0.02654 0.000001000.00000 46 A30 -0.03019 0.02727 0.000001000.00000 47 D1 0.07834 -0.08326 0.000001000.00000 48 D2 0.06402 -0.09285 0.000001000.00000 49 D3 0.04271 0.12458 0.000001000.00000 50 D4 0.02839 0.11498 0.000001000.00000 51 D5 0.17830 -0.09551 0.000001000.00000 52 D6 0.16398 -0.10510 0.000001000.00000 53 D7 0.03585 0.01976 0.000001000.00000 54 D8 0.05152 0.04831 0.000001000.00000 55 D9 0.02590 0.04998 0.000001000.00000 56 D10 0.00846 0.00244 0.000001000.00000 57 D11 0.02413 0.03099 0.000001000.00000 58 D12 -0.00149 0.03266 0.000001000.00000 59 D13 -0.01955 -0.00345 0.000001000.00000 60 D14 -0.00389 0.02511 0.000001000.00000 61 D15 -0.02950 0.02678 0.000001000.00000 62 D16 -0.00737 -0.02828 0.000001000.00000 63 D17 -0.01767 0.08766 0.000001000.00000 64 D18 0.14948 -0.06618 0.000001000.00000 65 D19 0.00376 -0.01419 0.000001000.00000 66 D20 -0.00654 0.10176 0.000001000.00000 67 D21 0.16061 -0.05208 0.000001000.00000 68 D22 0.02487 0.01819 0.000001000.00000 69 D23 0.01924 0.03580 0.000001000.00000 70 D24 0.04265 0.03294 0.000001000.00000 71 D25 0.03372 0.01117 0.000001000.00000 72 D26 0.02808 0.02878 0.000001000.00000 73 D27 0.05149 0.02592 0.000001000.00000 74 D28 0.00700 0.00900 0.000001000.00000 75 D29 0.00136 0.02661 0.000001000.00000 76 D30 0.02477 0.02375 0.000001000.00000 77 D31 -0.05776 0.01468 0.000001000.00000 78 D32 -0.06914 0.00880 0.000001000.00000 79 D33 0.01811 -0.09283 0.000001000.00000 80 D34 0.00673 -0.09872 0.000001000.00000 81 D35 -0.15182 0.06598 0.000001000.00000 82 D36 -0.16320 0.06009 0.000001000.00000 83 D37 -0.08540 0.06816 0.000001000.00000 84 D38 -0.19069 0.09649 0.000001000.00000 85 D39 -0.02360 -0.13718 0.000001000.00000 86 D40 -0.07093 0.07022 0.000001000.00000 87 D41 -0.17623 0.09854 0.000001000.00000 88 D42 -0.00913 -0.13513 0.000001000.00000 RFO step: Lambda0=2.918722997D-05 Lambda=-9.05308747D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08081316 RMS(Int)= 0.00262716 Iteration 2 RMS(Cart)= 0.00341303 RMS(Int)= 0.00080703 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00080703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61867 -0.00092 0.00000 -0.01904 -0.01884 2.59984 R2 4.00363 0.00032 0.00000 0.10905 0.10897 4.11260 R3 2.02934 0.00028 0.00000 0.00131 0.00131 2.03065 R4 2.03058 -0.00023 0.00000 -0.00286 -0.00286 2.02771 R5 2.60853 -0.00131 0.00000 0.00179 0.00156 2.61010 R6 2.03335 0.00035 0.00000 0.00379 0.00379 2.03714 R7 4.02356 0.00226 0.00000 0.02254 0.02260 4.04615 R8 2.03140 -0.00035 0.00000 -0.00432 -0.00432 2.02708 R9 2.02977 -0.00017 0.00000 -0.00076 -0.00076 2.02902 R10 2.61235 -0.00137 0.00000 -0.00579 -0.00551 2.60683 R11 2.03082 -0.00041 0.00000 -0.00326 -0.00326 2.02756 R12 2.03021 -0.00014 0.00000 -0.00190 -0.00190 2.02831 R13 2.61580 -0.00129 0.00000 -0.01699 -0.01720 2.59859 R14 2.03313 0.00032 0.00000 0.00354 0.00354 2.03667 R15 2.02980 -0.00025 0.00000 -0.00241 -0.00241 2.02739 R16 2.03062 0.00011 0.00000 -0.00104 -0.00104 2.02958 A1 1.81285 0.00029 0.00000 -0.01442 -0.01690 1.79594 A2 2.08001 -0.00006 0.00000 -0.00191 -0.00178 2.07823 A3 2.07769 -0.00025 0.00000 0.00854 0.00857 2.08626 A4 1.59587 -0.00005 0.00000 0.00143 0.00174 1.59761 A5 1.77008 0.00026 0.00000 -0.01698 -0.01546 1.75462 A6 1.99881 0.00004 0.00000 0.00941 0.00915 2.00796 A7 2.12476 -0.00046 0.00000 -0.00534 -0.00733 2.11743 A8 2.04557 0.00032 0.00000 0.00962 0.01034 2.05591 A9 2.04796 0.00014 0.00000 0.00753 0.00802 2.05597 A10 1.80096 0.00000 0.00000 0.01496 0.01200 1.81296 A11 2.07173 -0.00003 0.00000 -0.00051 -0.00061 2.07112 A12 2.09373 -0.00012 0.00000 -0.01139 -0.01129 2.08244 A13 1.60744 -0.00030 0.00000 -0.02748 -0.02646 1.58099 A14 1.75182 0.00033 0.00000 0.03957 0.04080 1.79262 A15 2.00047 0.00013 0.00000 -0.00246 -0.00246 1.99800 A16 1.81023 0.00002 0.00000 -0.00330 -0.00544 1.80479 A17 1.59033 -0.00034 0.00000 0.00841 0.00850 1.59883 A18 1.76857 0.00034 0.00000 0.00629 0.00771 1.77628 A19 2.07999 -0.00005 0.00000 -0.01480 -0.01438 2.06561 A20 2.08239 -0.00009 0.00000 0.00784 0.00792 2.09031 A21 1.99891 0.00013 0.00000 0.00076 0.00056 1.99947 A22 2.11961 -0.00038 0.00000 0.00108 0.00009 2.11971 A23 2.05138 0.00015 0.00000 0.00132 0.00179 2.05317 A24 2.05002 0.00020 0.00000 0.00160 0.00180 2.05183 A25 1.80466 0.00046 0.00000 -0.00428 -0.00735 1.79731 A26 1.74975 0.00040 0.00000 0.01494 0.01622 1.76597 A27 1.61318 -0.00022 0.00000 -0.02483 -0.02369 1.58949 A28 2.09725 -0.00046 0.00000 -0.01847 -0.01788 2.07937 A29 2.06321 0.00011 0.00000 0.02114 0.02115 2.08436 A30 2.00154 0.00003 0.00000 0.00520 0.00505 2.00659 D1 1.08377 0.00009 0.00000 0.06886 0.06768 1.15145 D2 -1.66836 0.00004 0.00000 0.03314 0.03258 -1.63578 D3 -0.65524 -0.00002 0.00000 0.07657 0.07641 -0.57883 D4 2.87581 -0.00007 0.00000 0.04086 0.04131 2.91712 D5 3.03394 0.00049 0.00000 0.04188 0.04085 3.07479 D6 0.28181 0.00044 0.00000 0.00616 0.00575 0.28756 D7 0.08160 -0.00021 0.00000 -0.12853 -0.12845 -0.04685 D8 2.25647 -0.00037 0.00000 -0.14425 -0.14424 2.11222 D9 -2.00879 -0.00034 0.00000 -0.14240 -0.14237 -2.15116 D10 2.18581 -0.00023 0.00000 -0.13262 -0.13267 2.05314 D11 -1.92250 -0.00040 0.00000 -0.14834 -0.14847 -2.07097 D12 0.09542 -0.00036 0.00000 -0.14649 -0.14659 -0.05116 D13 -2.08358 -0.00017 0.00000 -0.12471 -0.12477 -2.20836 D14 0.09129 -0.00033 0.00000 -0.14043 -0.14057 -0.04928 D15 2.10921 -0.00030 0.00000 -0.13858 -0.13869 1.97052 D16 -1.15582 0.00034 0.00000 0.04268 0.04312 -1.11270 D17 0.58702 -0.00002 0.00000 0.01880 0.01862 0.60564 D18 -3.08260 -0.00002 0.00000 -0.01177 -0.01090 -3.09349 D19 1.59581 0.00043 0.00000 0.07888 0.07871 1.67452 D20 -2.94453 0.00007 0.00000 0.05499 0.05421 -2.89032 D21 -0.33097 0.00007 0.00000 0.02443 0.02469 -0.30627 D22 0.07433 -0.00014 0.00000 -0.12215 -0.12284 -0.04851 D23 2.17643 -0.00029 0.00000 -0.13565 -0.13625 2.04018 D24 -2.09433 -0.00020 0.00000 -0.13220 -0.13271 -2.22704 D25 -2.02258 -0.00002 0.00000 -0.11626 -0.11648 -2.13906 D26 0.07952 -0.00017 0.00000 -0.12976 -0.12989 -0.05037 D27 2.09194 -0.00008 0.00000 -0.12630 -0.12635 1.96559 D28 2.24478 -0.00013 0.00000 -0.11274 -0.11269 2.13209 D29 -1.93630 -0.00028 0.00000 -0.12624 -0.12610 -2.06240 D30 0.07612 -0.00019 0.00000 -0.12279 -0.12256 -0.04644 D31 1.08744 -0.00016 0.00000 0.07836 0.07703 1.16446 D32 -1.67319 -0.00012 0.00000 0.06625 0.06562 -1.60757 D33 -0.64335 0.00025 0.00000 0.07530 0.07496 -0.56840 D34 2.87921 0.00029 0.00000 0.06319 0.06355 2.94276 D35 3.03618 0.00023 0.00000 0.08768 0.08666 3.12285 D36 0.27556 0.00027 0.00000 0.07558 0.07526 0.35082 D37 -1.16287 0.00021 0.00000 0.04902 0.04962 -1.11325 D38 -3.09132 -0.00040 0.00000 0.04210 0.04293 -3.04839 D39 0.58610 0.00025 0.00000 0.02426 0.02405 0.61015 D40 1.59803 0.00017 0.00000 0.06105 0.06102 1.65905 D41 -0.33042 -0.00044 0.00000 0.05414 0.05432 -0.27609 D42 -2.93618 0.00021 0.00000 0.03630 0.03545 -2.90073 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.258775 0.001800 NO RMS Displacement 0.080836 0.001200 NO Predicted change in Energy=-6.054757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966571 -2.060775 -1.325649 2 6 0 0.668420 -0.766034 -1.682725 3 6 0 0.705306 0.260134 -0.758958 4 6 0 -0.827286 -0.256696 0.644073 5 6 0 -1.373523 -1.406271 0.112041 6 6 0 -0.652160 -2.574469 0.035265 7 1 0 -0.110960 -0.352678 1.437083 8 1 0 -1.408966 0.644827 0.674982 9 1 0 1.443651 0.226372 0.018450 10 1 0 0.423600 1.250853 -1.062226 11 1 0 -1.081785 -3.421958 -0.462920 12 1 0 0.095089 -0.612078 -2.582553 13 1 0 1.702492 -2.235671 -0.562402 14 1 0 -2.220941 -1.299356 -0.545238 15 1 0 0.869261 -2.845315 -2.051184 16 1 0 0.049841 -2.813154 0.812259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375774 0.000000 3 C 2.403335 1.381205 0.000000 4 C 3.217519 2.812570 2.141132 0.000000 5 C 2.823362 2.792960 2.803048 1.379477 0.000000 6 C 2.176295 2.822386 3.241679 2.402788 1.375117 7 H 3.422186 3.242144 2.421658 1.072941 2.111839 8 H 4.118979 3.444539 2.583470 1.073336 2.127243 9 H 2.695413 2.116565 1.072687 2.404561 3.257415 10 H 3.366169 2.124333 1.073710 2.597859 3.415972 11 H 2.606316 3.406623 4.103552 3.362899 2.116290 12 H 2.106659 1.078009 2.111544 3.374639 3.169922 13 H 1.074576 2.117607 2.694820 3.430991 3.256478 14 H 3.368833 3.150669 3.322741 2.108050 1.077759 15 H 1.073020 2.121205 3.367573 4.104099 3.432269 16 H 2.444815 3.286075 3.513326 2.707973 2.120280 6 7 8 9 10 6 C 0.000000 7 H 2.682229 0.000000 8 H 3.368362 1.805723 0.000000 9 H 3.498202 2.182804 2.956952 0.000000 10 H 4.122479 3.017219 2.596816 1.804973 0.000000 11 H 1.072848 3.738047 4.235636 4.463167 4.945757 12 H 3.355939 4.033265 3.801780 3.047431 2.426897 13 H 2.452830 3.291232 4.416962 2.542841 3.747164 14 H 2.103324 3.045952 2.434767 4.009342 3.710046 15 H 2.596410 4.397963 4.980301 3.748142 4.237363 16 H 1.074009 2.543660 3.755609 3.436795 4.491051 11 12 13 14 15 11 H 0.000000 12 H 3.711240 0.000000 13 H 3.028098 3.049723 0.000000 14 H 2.410372 3.160221 4.033647 0.000000 15 H 2.581023 2.422611 1.811743 3.769245 0.000000 16 H 1.810332 4.046175 2.225856 3.048087 2.978555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058142 1.217901 0.203491 2 6 0 -1.397764 0.036635 -0.414586 3 6 0 -1.097231 -1.184652 0.156259 4 6 0 1.043205 -1.218644 0.199006 5 6 0 1.394259 -0.035633 -0.417600 6 6 0 1.117369 1.182630 0.156954 7 1 0 1.051275 -1.256286 1.271256 8 1 0 1.257025 -2.154102 -0.281879 9 1 0 -1.130944 -1.275566 1.224554 10 1 0 -1.337248 -2.086462 -0.374762 11 1 0 1.328291 2.079482 -0.392747 12 1 0 -1.592681 0.061816 -1.474528 13 1 0 -1.063223 1.265832 1.276986 14 1 0 1.565264 -0.057902 -1.481472 15 1 0 -1.249890 2.149226 -0.293741 16 1 0 1.161952 1.284547 1.225186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636433 3.7092425 2.3699837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6406582354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 0.000202 -0.001122 0.031253 Ang= 3.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.602572415 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001229005 -0.000439320 -0.003113231 2 6 -0.000863605 -0.003072986 -0.001739997 3 6 -0.002581219 0.003367101 0.004504831 4 6 0.003044179 0.005820289 -0.000655594 5 6 -0.001225155 -0.002291195 -0.003213586 6 6 -0.001867409 -0.002474879 0.000518322 7 1 0.000287990 0.000182030 0.001423138 8 1 0.000355716 0.000932034 -0.001022334 9 1 0.001317771 0.000171050 0.000448931 10 1 -0.001073685 0.000394438 0.000802298 11 1 0.000757098 -0.001392142 -0.000282229 12 1 0.000349664 -0.000313851 0.001396160 13 1 -0.001369859 -0.000357916 0.000587977 14 1 0.000578710 0.000006614 0.001021472 15 1 0.000072244 -0.001146602 0.000225682 16 1 0.000988555 0.000615337 -0.000901840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005820289 RMS 0.001788668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006080161 RMS 0.001260208 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 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07114 0.00305 0.01139 0.01760 0.01857 Eigenvalues --- 0.02799 0.04003 0.04301 0.05261 0.06111 Eigenvalues --- 0.06468 0.06570 0.06703 0.06821 0.07472 Eigenvalues --- 0.07784 0.08232 0.08314 0.08644 0.08699 Eigenvalues --- 0.09734 0.10355 0.14620 0.15013 0.15352 Eigenvalues --- 0.16519 0.19180 0.32022 0.34432 0.34435 Eigenvalues --- 0.34438 0.34441 0.34449 0.34488 0.34521 Eigenvalues --- 0.34605 0.34612 0.38088 0.39241 0.40851 Eigenvalues --- 0.46417 0.555121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 A27 1 0.62821 -0.46116 -0.14609 -0.14323 -0.13943 D20 A4 R10 D3 D39 1 0.13923 -0.13764 0.13272 0.13195 -0.13194 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05851 -0.14609 0.00450 -0.07114 2 R2 -0.62534 0.62821 0.00069 0.00305 3 R3 0.00380 -0.00694 0.00013 0.01139 4 R4 0.00502 -0.00044 -0.00106 0.01760 5 R5 -0.05647 0.12532 -0.00052 0.01857 6 R6 0.00039 -0.02370 0.00123 0.02799 7 R7 0.50864 -0.46116 -0.00089 0.04003 8 R8 -0.00270 0.00672 0.00155 0.04301 9 R9 -0.00391 0.00400 0.00002 0.05261 10 R10 -0.05730 0.13272 -0.00022 0.06111 11 R11 -0.00271 0.00467 0.00030 0.06468 12 R12 -0.00390 0.00500 0.00042 0.06570 13 R13 0.05987 -0.14323 -0.00061 0.06703 14 R14 0.00039 -0.01515 -0.00126 0.06821 15 R15 0.00503 -0.00038 0.00067 0.07472 16 R16 0.00381 -0.00599 0.00033 0.07784 17 A1 0.08375 -0.09928 -0.00046 0.08232 18 A2 -0.03511 0.03517 0.00057 0.08314 19 A3 0.00563 0.04799 0.00145 0.08644 20 A4 -0.00345 -0.13764 -0.00037 0.08699 21 A5 0.03599 0.03621 -0.00042 0.09734 22 A6 -0.03135 0.01455 -0.00057 0.10355 23 A7 0.01379 0.07772 0.00327 0.14620 24 A8 -0.01400 -0.02197 -0.00068 0.15013 25 A9 0.00201 -0.04724 -0.00027 0.15352 26 A10 -0.11955 0.08704 0.00177 0.16519 27 A11 -0.00009 -0.03245 -0.00008 0.19180 28 A12 0.05748 -0.04117 0.00036 0.32022 29 A13 0.04633 0.07713 0.00029 0.34432 30 A14 -0.07319 -0.00044 0.00008 0.34435 31 A15 0.02358 -0.01358 0.00006 0.34438 32 A16 -0.10635 0.09547 -0.00009 0.34441 33 A17 -0.01569 0.05378 0.00092 0.34449 34 A18 -0.02746 0.01607 -0.00118 0.34488 35 A19 0.01398 -0.01787 -0.00044 0.34521 36 A20 0.03782 -0.05429 0.00158 0.34605 37 A21 0.02901 -0.01463 0.00043 0.34612 38 A22 -0.00992 0.07296 -0.00110 0.38088 39 A23 0.01309 -0.04580 0.00235 0.39241 40 A24 -0.00152 -0.02245 -0.00055 0.40851 41 A25 0.11679 -0.09820 0.00429 0.46417 42 A26 0.03616 0.03284 0.00785 0.55512 43 A27 -0.00560 -0.13943 0.000001000.00000 44 A28 -0.03654 0.04781 0.000001000.00000 45 A29 -0.01013 0.03465 0.000001000.00000 46 A30 -0.02888 0.01845 0.000001000.00000 47 D1 0.06176 -0.07990 0.000001000.00000 48 D2 0.05585 -0.09658 0.000001000.00000 49 D3 0.02689 0.13195 0.000001000.00000 50 D4 0.02098 0.11527 0.000001000.00000 51 D5 0.16639 -0.08175 0.000001000.00000 52 D6 0.16048 -0.09843 0.000001000.00000 53 D7 0.03272 0.00584 0.000001000.00000 54 D8 0.05308 0.03334 0.000001000.00000 55 D9 0.02636 0.02422 0.000001000.00000 56 D10 0.00909 -0.01267 0.000001000.00000 57 D11 0.02945 0.01483 0.000001000.00000 58 D12 0.00274 0.00571 0.000001000.00000 59 D13 -0.01946 -0.02365 0.000001000.00000 60 D14 0.00090 0.00385 0.000001000.00000 61 D15 -0.02582 -0.00526 0.000001000.00000 62 D16 0.01058 -0.01447 0.000001000.00000 63 D17 -0.00494 0.11762 0.000001000.00000 64 D18 0.15906 -0.05542 0.000001000.00000 65 D19 0.01337 0.00714 0.000001000.00000 66 D20 -0.00214 0.13923 0.000001000.00000 67 D21 0.16186 -0.03381 0.000001000.00000 68 D22 0.03296 -0.00622 0.000001000.00000 69 D23 0.02510 0.00682 0.000001000.00000 70 D24 0.04755 0.00699 0.000001000.00000 71 D25 0.03790 -0.00815 0.000001000.00000 72 D26 0.03004 0.00490 0.000001000.00000 73 D27 0.05250 0.00506 0.000001000.00000 74 D28 0.01041 -0.01369 0.000001000.00000 75 D29 0.00255 -0.00065 0.000001000.00000 76 D30 0.02501 -0.00048 0.000001000.00000 77 D31 -0.07101 0.01526 0.000001000.00000 78 D32 -0.07589 0.00669 0.000001000.00000 79 D33 0.00524 -0.09840 0.000001000.00000 80 D34 0.00035 -0.10697 0.000001000.00000 81 D35 -0.16287 0.07701 0.000001000.00000 82 D36 -0.16776 0.06844 0.000001000.00000 83 D37 -0.07314 0.08268 0.000001000.00000 84 D38 -0.18091 0.08744 0.000001000.00000 85 D39 -0.01227 -0.13194 0.000001000.00000 86 D40 -0.06530 0.08650 0.000001000.00000 87 D41 -0.17307 0.09126 0.000001000.00000 88 D42 -0.00443 -0.12812 0.000001000.00000 RFO step: Lambda0=2.840089882D-04 Lambda=-6.89081566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02692047 RMS(Int)= 0.00030847 Iteration 2 RMS(Cart)= 0.00037947 RMS(Int)= 0.00009942 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59984 0.00116 0.00000 0.01255 0.01261 2.61245 R2 4.11260 -0.00012 0.00000 -0.07985 -0.07987 4.03273 R3 2.03065 -0.00046 0.00000 -0.00079 -0.00079 2.02987 R4 2.02771 0.00068 0.00000 0.00212 0.00212 2.02984 R5 2.61010 0.00574 0.00000 0.00008 0.00002 2.61012 R6 2.03714 -0.00140 0.00000 -0.00370 -0.00370 2.03344 R7 4.04615 -0.00435 0.00000 -0.01241 -0.01239 4.03376 R8 2.02708 0.00123 0.00000 0.00320 0.00320 2.03029 R9 2.02902 0.00042 0.00000 0.00069 0.00069 2.02971 R10 2.60683 0.00608 0.00000 0.00278 0.00285 2.60968 R11 2.02756 0.00123 0.00000 0.00306 0.00306 2.03062 R12 2.02831 0.00056 0.00000 0.00118 0.00118 2.02949 R13 2.59859 0.00274 0.00000 0.01414 0.01408 2.61267 R14 2.03667 -0.00108 0.00000 -0.00280 -0.00280 2.03387 R15 2.02739 0.00093 0.00000 0.00236 0.00236 2.02975 R16 2.02958 -0.00014 0.00000 0.00057 0.00057 2.03015 A1 1.79594 -0.00089 0.00000 0.01096 0.01076 1.80670 A2 2.07823 -0.00005 0.00000 -0.00554 -0.00555 2.07268 A3 2.08626 0.00103 0.00000 0.00098 0.00084 2.08710 A4 1.59761 -0.00048 0.00000 0.00071 0.00071 1.59832 A5 1.75462 -0.00012 0.00000 0.00905 0.00918 1.76380 A6 2.00796 -0.00029 0.00000 -0.00618 -0.00624 2.00171 A7 2.11743 0.00247 0.00000 0.00469 0.00442 2.12185 A8 2.05591 -0.00133 0.00000 -0.00627 -0.00618 2.04973 A9 2.05597 -0.00105 0.00000 -0.00407 -0.00406 2.05192 A10 1.81296 -0.00037 0.00000 -0.00484 -0.00517 1.80779 A11 2.07112 -0.00008 0.00000 0.00310 0.00302 2.07413 A12 2.08244 0.00053 0.00000 0.00514 0.00507 2.08752 A13 1.58099 0.00083 0.00000 0.00920 0.00938 1.59037 A14 1.79262 -0.00098 0.00000 -0.02313 -0.02305 1.76956 A15 1.99800 -0.00016 0.00000 0.00216 0.00214 2.00015 A16 1.80479 -0.00054 0.00000 -0.00132 -0.00146 1.80333 A17 1.59883 0.00052 0.00000 -0.00133 -0.00137 1.59746 A18 1.77628 -0.00055 0.00000 -0.01117 -0.01104 1.76524 A19 2.06561 0.00005 0.00000 0.00746 0.00753 2.07315 A20 2.09031 0.00041 0.00000 -0.00103 -0.00114 2.08917 A21 1.99947 -0.00016 0.00000 0.00114 0.00108 2.00056 A22 2.11971 0.00213 0.00000 0.00294 0.00291 2.12261 A23 2.05317 -0.00102 0.00000 -0.00243 -0.00240 2.05077 A24 2.05183 -0.00097 0.00000 -0.00238 -0.00240 2.04942 A25 1.79731 -0.00094 0.00000 0.00738 0.00704 1.80435 A26 1.76597 -0.00011 0.00000 -0.00224 -0.00216 1.76381 A27 1.58949 -0.00050 0.00000 0.01012 0.01030 1.59979 A28 2.07937 0.00089 0.00000 0.00734 0.00739 2.08676 A29 2.08436 0.00014 0.00000 -0.01055 -0.01063 2.07373 A30 2.00659 -0.00029 0.00000 -0.00498 -0.00503 2.00156 D1 1.15145 0.00007 0.00000 -0.02140 -0.02160 1.12985 D2 -1.63578 0.00003 0.00000 -0.00258 -0.00274 -1.63852 D3 -0.57883 0.00118 0.00000 -0.02704 -0.02706 -0.60588 D4 2.91712 0.00114 0.00000 -0.00822 -0.00819 2.90893 D5 3.07479 -0.00023 0.00000 -0.00224 -0.00235 3.07245 D6 0.28756 -0.00027 0.00000 0.01658 0.01652 0.30407 D7 -0.04685 0.00031 0.00000 0.03870 0.03872 -0.00813 D8 2.11222 0.00088 0.00000 0.04873 0.04874 2.16096 D9 -2.15116 0.00045 0.00000 0.04567 0.04567 -2.10549 D10 2.05314 -0.00002 0.00000 0.03496 0.03495 2.08810 D11 -2.07097 0.00055 0.00000 0.04499 0.04497 -2.02600 D12 -0.05116 0.00012 0.00000 0.04193 0.04191 -0.00926 D13 -2.20836 -0.00044 0.00000 0.02987 0.02983 -2.17853 D14 -0.04928 0.00013 0.00000 0.03990 0.03984 -0.00944 D15 1.97052 -0.00030 0.00000 0.03684 0.03678 2.00730 D16 -1.11270 -0.00051 0.00000 -0.00837 -0.00843 -1.12113 D17 0.60564 0.00023 0.00000 0.00072 0.00065 0.60629 D18 -3.09349 0.00073 0.00000 0.02153 0.02161 -3.07189 D19 1.67452 -0.00052 0.00000 -0.02762 -0.02772 1.64680 D20 -2.89032 0.00021 0.00000 -0.01853 -0.01865 -2.90897 D21 -0.30627 0.00071 0.00000 0.00229 0.00231 -0.30396 D22 -0.04851 0.00010 0.00000 0.03831 0.03813 -0.01037 D23 2.04018 0.00021 0.00000 0.04548 0.04534 2.08552 D24 -2.22704 0.00011 0.00000 0.04487 0.04473 -2.18231 D25 -2.13906 0.00000 0.00000 0.03315 0.03308 -2.10597 D26 -0.05037 0.00011 0.00000 0.04032 0.04029 -0.01008 D27 1.96559 0.00001 0.00000 0.03971 0.03968 2.00527 D28 2.13209 0.00007 0.00000 0.03130 0.03131 2.16340 D29 -2.06240 0.00019 0.00000 0.03847 0.03851 -2.02389 D30 -0.04644 0.00008 0.00000 0.03786 0.03790 -0.00854 D31 1.16446 0.00005 0.00000 -0.02818 -0.02835 1.13612 D32 -1.60757 -0.00012 0.00000 -0.02197 -0.02207 -1.62964 D33 -0.56840 -0.00027 0.00000 -0.02829 -0.02835 -0.59675 D34 2.94276 -0.00044 0.00000 -0.02209 -0.02207 2.92069 D35 3.12285 -0.00082 0.00000 -0.04361 -0.04373 3.07912 D36 0.35082 -0.00099 0.00000 -0.03740 -0.03745 0.31337 D37 -1.11325 -0.00007 0.00000 -0.01417 -0.01411 -1.12736 D38 -3.04839 0.00030 0.00000 -0.01983 -0.01977 -3.06816 D39 0.61015 -0.00119 0.00000 -0.00101 -0.00108 0.60907 D40 1.65905 0.00009 0.00000 -0.02038 -0.02039 1.63866 D41 -0.27609 0.00046 0.00000 -0.02605 -0.02604 -0.30214 D42 -2.90073 -0.00103 0.00000 -0.00723 -0.00736 -2.90809 Item Value Threshold Converged? Maximum Force 0.006080 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.095075 0.001800 NO RMS Displacement 0.026902 0.001200 NO Predicted change in Energy=-2.173568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940530 -2.073287 -1.331280 2 6 0 0.665172 -0.762612 -1.674017 3 6 0 0.716819 0.254901 -0.741412 4 6 0 -0.837510 -0.245867 0.633252 5 6 0 -1.366339 -1.407646 0.106252 6 6 0 -0.625039 -2.572210 0.030390 7 1 0 -0.136322 -0.317943 1.444312 8 1 0 -1.420620 0.655966 0.624671 9 1 0 1.452691 0.204987 0.039804 10 1 0 0.434647 1.251161 -1.026873 11 1 0 -1.045282 -3.437747 -0.447021 12 1 0 0.082247 -0.594436 -2.562724 13 1 0 1.690101 -2.266089 -0.586437 14 1 0 -2.211848 -1.314418 -0.553140 15 1 0 0.828847 -2.848326 -2.066552 16 1 0 0.080513 -2.788702 0.811075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382447 0.000000 3 C 2.412146 1.381215 0.000000 4 C 3.218738 2.801530 2.134574 0.000000 5 C 2.798431 2.777132 2.796809 1.380985 0.000000 6 C 2.134028 2.800766 3.223169 2.412563 1.382566 7 H 3.456119 3.250246 2.415241 1.074559 2.119151 8 H 4.104826 3.412749 2.568206 1.073962 2.128427 9 H 2.707898 2.119816 1.074382 2.408417 3.248374 10 H 3.376468 2.127726 1.074078 2.572060 3.405404 11 H 2.566538 3.404044 4.102111 3.376130 2.128496 12 H 2.107156 1.076050 2.107423 3.343907 3.143747 13 H 1.074160 2.119847 2.706785 3.457999 3.249395 14 H 3.334498 3.136575 3.327957 2.106688 1.076279 15 H 1.074143 2.128632 3.376176 4.103472 3.408148 16 H 2.416844 3.259225 3.475430 2.709316 2.120724 6 7 8 9 10 6 C 0.000000 7 H 2.705502 0.000000 8 H 3.377461 1.808240 0.000000 9 H 3.468411 2.184277 2.966711 0.000000 10 H 4.105960 2.982423 2.554187 1.807953 0.000000 11 H 1.074095 3.759857 4.248280 4.443690 4.950987 12 H 3.337077 4.022507 3.739198 3.048006 2.426778 13 H 2.415380 3.354853 4.436415 2.560226 3.760478 14 H 2.107253 3.048046 2.428104 4.011113 3.716255 15 H 2.566552 4.434023 4.958109 3.761468 4.247602 16 H 1.074310 2.559815 3.762165 3.382293 4.452410 11 12 13 14 15 11 H 0.000000 12 H 3.719131 0.000000 13 H 2.979017 3.047184 0.000000 14 H 2.425008 3.133637 4.016466 0.000000 15 H 2.546106 2.425617 1.808729 3.726811 0.000000 16 H 1.808724 4.024590 2.194753 3.047871 2.973937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060905 1.209356 0.183341 2 6 0 -1.390125 0.006264 -0.412765 3 6 0 -1.071658 -1.202749 0.174277 4 6 0 1.062893 -1.209271 0.182002 5 6 0 1.386972 -0.007280 -0.415753 6 6 0 1.073093 1.203256 0.173800 7 1 0 1.087454 -1.277150 1.254134 8 1 0 1.269438 -2.130710 -0.329549 9 1 0 -1.096801 -1.281279 1.245491 10 1 0 -1.284661 -2.117806 -0.346246 11 1 0 1.279397 2.117505 -0.350859 12 1 0 -1.573586 0.012006 -1.473045 13 1 0 -1.085475 1.278905 1.254966 14 1 0 1.559961 -0.011211 -1.478031 15 1 0 -1.266602 2.129730 -0.330843 16 1 0 1.109250 1.282555 1.244569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360347 3.7697661 2.3850591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9551797158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000152 0.000309 -0.008864 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602788547 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172332 0.000289381 -0.000337124 2 6 0.000422630 -0.000556671 0.000185522 3 6 0.000922847 0.000457676 -0.000288656 4 6 -0.000597581 -0.000101962 0.000642944 5 6 0.000092155 -0.000661449 0.000304082 6 6 -0.000243147 0.000456094 -0.000299700 7 1 -0.000180500 -0.000000941 -0.000110645 8 1 0.000035717 0.000025659 -0.000247966 9 1 0.000049697 -0.000025385 -0.000196713 10 1 -0.000192598 -0.000073453 0.000095853 11 1 -0.000017280 0.000020218 0.000186212 12 1 -0.000257963 0.000124161 -0.000056343 13 1 0.000014679 -0.000123157 0.000110782 14 1 -0.000072019 0.000082060 0.000021528 15 1 0.000110461 0.000065883 0.000091375 16 1 0.000085235 0.000021886 -0.000101150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922847 RMS 0.000287805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788902 RMS 0.000134513 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06587 0.00269 0.00983 0.01819 0.02037 Eigenvalues --- 0.02660 0.03876 0.04106 0.05266 0.06070 Eigenvalues --- 0.06430 0.06588 0.06671 0.06763 0.07452 Eigenvalues --- 0.07749 0.08210 0.08308 0.08490 0.08665 Eigenvalues --- 0.09639 0.10340 0.14509 0.14964 0.15292 Eigenvalues --- 0.16311 0.19250 0.31872 0.34432 0.34435 Eigenvalues --- 0.34438 0.34441 0.34448 0.34496 0.34521 Eigenvalues --- 0.34611 0.34622 0.38024 0.39218 0.40843 Eigenvalues --- 0.45546 0.552701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 A27 1 0.64688 -0.42044 -0.16037 -0.15757 -0.15312 D3 A4 D39 D42 D4 1 0.15091 -0.14647 -0.14381 -0.14259 0.13932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05942 -0.16037 -0.00009 -0.06587 2 R2 -0.61806 0.64688 0.00017 0.00269 3 R3 0.00426 -0.00763 0.00019 0.00983 4 R4 0.00545 -0.00229 0.00005 0.01819 5 R5 -0.05546 0.13108 -0.00006 0.02037 6 R6 0.00081 -0.02035 0.00012 0.02660 7 R7 0.51318 -0.42044 -0.00020 0.03876 8 R8 -0.00231 0.00598 0.00019 0.04106 9 R9 -0.00348 0.00287 -0.00002 0.05266 10 R10 -0.05660 0.13636 0.00021 0.06070 11 R11 -0.00232 0.00383 -0.00004 0.06430 12 R12 -0.00347 0.00394 -0.00007 0.06588 13 R13 0.06024 -0.15757 0.00005 0.06671 14 R14 0.00080 -0.01285 0.00013 0.06763 15 R15 0.00545 -0.00190 0.00001 0.07452 16 R16 0.00425 -0.00723 -0.00013 0.07749 17 A1 0.07726 -0.10080 0.00009 0.08210 18 A2 -0.03728 0.04162 -0.00009 0.08308 19 A3 0.00668 0.05115 0.00010 0.08490 20 A4 0.00134 -0.14647 -0.00005 0.08665 21 A5 0.03572 0.03263 0.00016 0.09639 22 A6 -0.03216 0.01618 0.00026 0.10340 23 A7 0.01300 0.07826 0.00021 0.14509 24 A8 -0.01253 -0.02009 0.00006 0.14964 25 A9 0.00302 -0.05044 0.00017 0.15292 26 A10 -0.12504 0.07984 -0.00043 0.16311 27 A11 -0.00127 -0.03217 0.00000 0.19250 28 A12 0.05640 -0.03674 0.00045 0.31872 29 A13 0.05290 0.07888 0.00001 0.34432 30 A14 -0.07419 -0.00716 0.00000 0.34435 31 A15 0.02301 -0.00862 0.00001 0.34438 32 A16 -0.11028 0.09223 0.00000 0.34441 33 A17 -0.01223 0.04884 -0.00002 0.34448 34 A18 -0.02681 0.01131 0.00019 0.34496 35 A19 0.01418 -0.02093 0.00006 0.34521 36 A20 0.03631 -0.04802 0.00007 0.34611 37 A21 0.02818 -0.00905 -0.00031 0.34622 38 A22 -0.00714 0.06657 -0.00016 0.38024 39 A23 0.01244 -0.04493 -0.00002 0.39218 40 A24 -0.00210 -0.01774 -0.00002 0.40843 41 A25 0.11164 -0.09374 0.00061 0.45546 42 A26 0.03636 0.03283 -0.00045 0.55270 43 A27 -0.00109 -0.15312 0.000001000.00000 44 A28 -0.03736 0.04678 0.000001000.00000 45 A29 -0.01082 0.04190 0.000001000.00000 46 A30 -0.02975 0.01977 0.000001000.00000 47 D1 0.07106 -0.06938 0.000001000.00000 48 D2 0.06018 -0.08097 0.000001000.00000 49 D3 0.03589 0.15091 0.000001000.00000 50 D4 0.02501 0.13932 0.000001000.00000 51 D5 0.17308 -0.07507 0.000001000.00000 52 D6 0.16220 -0.08666 0.000001000.00000 53 D7 0.03500 0.00200 0.000001000.00000 54 D8 0.05364 0.03002 0.000001000.00000 55 D9 0.02741 0.01915 0.000001000.00000 56 D10 0.00975 -0.01490 0.000001000.00000 57 D11 0.02838 0.01313 0.000001000.00000 58 D12 0.00216 0.00226 0.000001000.00000 59 D13 -0.01853 -0.02790 0.000001000.00000 60 D14 0.00011 0.00013 0.000001000.00000 61 D15 -0.02612 -0.01074 0.000001000.00000 62 D16 -0.00116 -0.01962 0.000001000.00000 63 D17 -0.01318 0.11103 0.000001000.00000 64 D18 0.15261 -0.04933 0.000001000.00000 65 D19 0.00657 -0.00179 0.000001000.00000 66 D20 -0.00545 0.12886 0.000001000.00000 67 D21 0.16033 -0.03150 0.000001000.00000 68 D22 0.03153 -0.00639 0.000001000.00000 69 D23 0.02423 0.00143 0.000001000.00000 70 D24 0.04703 0.00481 0.000001000.00000 71 D25 0.03780 -0.00876 0.000001000.00000 72 D26 0.03050 -0.00094 0.000001000.00000 73 D27 0.05331 0.00244 0.000001000.00000 74 D28 0.01059 -0.01738 0.000001000.00000 75 D29 0.00329 -0.00956 0.000001000.00000 76 D30 0.02609 -0.00618 0.000001000.00000 77 D31 -0.06242 0.01595 0.000001000.00000 78 D32 -0.07172 0.00912 0.000001000.00000 79 D33 0.01309 -0.09007 0.000001000.00000 80 D34 0.00378 -0.09689 0.000001000.00000 81 D35 -0.15623 0.07214 0.000001000.00000 82 D36 -0.16553 0.06532 0.000001000.00000 83 D37 -0.08187 0.08029 0.000001000.00000 84 D38 -0.18758 0.08290 0.000001000.00000 85 D39 -0.02006 -0.14381 0.000001000.00000 86 D40 -0.06960 0.08152 0.000001000.00000 87 D41 -0.17530 0.08413 0.000001000.00000 88 D42 -0.00779 -0.14259 0.000001000.00000 RFO step: Lambda0=1.181244207D-07 Lambda=-2.32663383D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00828026 RMS(Int)= 0.00002938 Iteration 2 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61245 -0.00029 0.00000 -0.00059 -0.00059 2.61185 R2 4.03273 0.00016 0.00000 0.00466 0.00467 4.03740 R3 2.02987 0.00011 0.00000 0.00032 0.00032 2.03019 R4 2.02984 -0.00012 0.00000 -0.00048 -0.00048 2.02936 R5 2.61012 0.00014 0.00000 0.00054 0.00055 2.61066 R6 2.03344 0.00021 0.00000 0.00128 0.00128 2.03472 R7 4.03376 0.00079 0.00000 0.00554 0.00553 4.03929 R8 2.03029 -0.00011 0.00000 -0.00034 -0.00034 2.02994 R9 2.02971 -0.00004 0.00000 -0.00025 -0.00025 2.02946 R10 2.60968 0.00002 0.00000 0.00079 0.00078 2.61047 R11 2.03062 -0.00020 0.00000 -0.00082 -0.00082 2.02980 R12 2.02949 0.00000 0.00000 0.00005 0.00005 2.02955 R13 2.61267 -0.00040 0.00000 -0.00133 -0.00132 2.61135 R14 2.03387 0.00005 0.00000 0.00053 0.00053 2.03440 R15 2.02975 -0.00009 0.00000 -0.00045 -0.00045 2.02930 R16 2.03015 -0.00002 0.00000 -0.00006 -0.00006 2.03009 A1 1.80670 -0.00001 0.00000 -0.00067 -0.00070 1.80600 A2 2.07268 0.00001 0.00000 0.00159 0.00159 2.07427 A3 2.08710 0.00005 0.00000 -0.00007 -0.00006 2.08703 A4 1.59832 0.00000 0.00000 -0.00094 -0.00093 1.59739 A5 1.76380 -0.00002 0.00000 -0.00077 -0.00075 1.76304 A6 2.00171 -0.00005 0.00000 -0.00028 -0.00028 2.00143 A7 2.12185 0.00012 0.00000 -0.00125 -0.00127 2.12059 A8 2.04973 0.00001 0.00000 0.00104 0.00104 2.05077 A9 2.05192 -0.00016 0.00000 -0.00076 -0.00076 2.05116 A10 1.80779 -0.00018 0.00000 -0.00241 -0.00245 1.80534 A11 2.07413 -0.00004 0.00000 -0.00078 -0.00077 2.07336 A12 2.08752 0.00006 0.00000 0.00103 0.00102 2.08854 A13 1.59037 0.00018 0.00000 0.00621 0.00621 1.59658 A14 1.76956 -0.00008 0.00000 -0.00533 -0.00531 1.76425 A15 2.00015 0.00002 0.00000 0.00071 0.00072 2.00087 A16 1.80333 0.00004 0.00000 0.00172 0.00168 1.80502 A17 1.59746 -0.00007 0.00000 -0.00044 -0.00043 1.59703 A18 1.76524 -0.00002 0.00000 -0.00080 -0.00079 1.76445 A19 2.07315 -0.00001 0.00000 0.00106 0.00106 2.07420 A20 2.08917 -0.00001 0.00000 -0.00160 -0.00159 2.08758 A21 2.00056 0.00005 0.00000 0.00034 0.00034 2.00089 A22 2.12261 0.00001 0.00000 -0.00041 -0.00043 2.12219 A23 2.05077 -0.00005 0.00000 -0.00052 -0.00052 2.05025 A24 2.04942 0.00002 0.00000 0.00078 0.00078 2.05021 A25 1.80435 0.00019 0.00000 0.00059 0.00057 1.80491 A26 1.76381 0.00004 0.00000 -0.00197 -0.00196 1.76185 A27 1.59979 -0.00017 0.00000 -0.00055 -0.00055 1.59924 A28 2.08676 -0.00009 0.00000 0.00057 0.00057 2.08733 A29 2.07373 0.00006 0.00000 0.00044 0.00044 2.07418 A30 2.00156 0.00000 0.00000 -0.00005 -0.00006 2.00150 D1 1.12985 0.00004 0.00000 -0.00179 -0.00179 1.12806 D2 -1.63852 0.00013 0.00000 0.00128 0.00129 -1.63723 D3 -0.60588 0.00004 0.00000 -0.00080 -0.00080 -0.60669 D4 2.90893 0.00013 0.00000 0.00227 0.00228 2.91120 D5 3.07245 0.00003 0.00000 -0.00325 -0.00325 3.06919 D6 0.30407 0.00012 0.00000 -0.00018 -0.00018 0.30390 D7 -0.00813 0.00006 0.00000 0.01100 0.01100 0.00287 D8 2.16096 0.00005 0.00000 0.01103 0.01103 2.17199 D9 -2.10549 0.00001 0.00000 0.01060 0.01060 -2.09488 D10 2.08810 0.00007 0.00000 0.01226 0.01226 2.10036 D11 -2.02600 0.00007 0.00000 0.01229 0.01229 -2.01371 D12 -0.00926 0.00003 0.00000 0.01186 0.01186 0.00261 D13 -2.17853 0.00002 0.00000 0.01167 0.01167 -2.16686 D14 -0.00944 0.00001 0.00000 0.01170 0.01170 0.00226 D15 2.00730 -0.00003 0.00000 0.01127 0.01127 2.01858 D16 -1.12113 -0.00001 0.00000 -0.01023 -0.01022 -1.13135 D17 0.60629 0.00009 0.00000 -0.00455 -0.00455 0.60174 D18 -3.07189 0.00018 0.00000 -0.00237 -0.00236 -3.07425 D19 1.64680 -0.00006 0.00000 -0.01294 -0.01293 1.63387 D20 -2.90897 0.00004 0.00000 -0.00726 -0.00726 -2.91623 D21 -0.30396 0.00013 0.00000 -0.00508 -0.00507 -0.30903 D22 -0.01037 0.00004 0.00000 0.01476 0.01475 0.00438 D23 2.08552 0.00001 0.00000 0.01602 0.01601 2.10153 D24 -2.18231 0.00004 0.00000 0.01617 0.01616 -2.16615 D25 -2.10597 0.00005 0.00000 0.01416 0.01416 -2.09181 D26 -0.01008 0.00002 0.00000 0.01542 0.01542 0.00534 D27 2.00527 0.00006 0.00000 0.01557 0.01557 2.02084 D28 2.16340 0.00000 0.00000 0.01261 0.01262 2.17602 D29 -2.02389 -0.00003 0.00000 0.01387 0.01388 -2.01002 D30 -0.00854 0.00001 0.00000 0.01402 0.01403 0.00549 D31 1.13612 -0.00020 0.00000 -0.00842 -0.00843 1.12769 D32 -1.62964 -0.00013 0.00000 -0.00812 -0.00812 -1.63776 D33 -0.59675 -0.00014 0.00000 -0.00927 -0.00927 -0.60602 D34 2.92069 -0.00006 0.00000 -0.00897 -0.00896 2.91172 D35 3.07912 -0.00021 0.00000 -0.00897 -0.00898 3.07014 D36 0.31337 -0.00014 0.00000 -0.00867 -0.00867 0.30470 D37 -1.12736 0.00007 0.00000 -0.00390 -0.00389 -1.13126 D38 -3.06816 -0.00006 0.00000 -0.00213 -0.00212 -3.07029 D39 0.60907 0.00001 0.00000 -0.00406 -0.00406 0.60501 D40 1.63866 -0.00002 0.00000 -0.00447 -0.00447 1.63420 D41 -0.30214 -0.00015 0.00000 -0.00270 -0.00270 -0.30483 D42 -2.90809 -0.00008 0.00000 -0.00463 -0.00463 -2.91272 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.027307 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-1.162399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939330 -2.073163 -1.336583 2 6 0 0.665324 -0.761165 -1.674040 3 6 0 0.723505 0.252407 -0.737110 4 6 0 -0.842957 -0.244170 0.629829 5 6 0 -1.367582 -1.409977 0.106446 6 6 0 -0.621768 -2.571067 0.034435 7 1 0 -0.148169 -0.309422 1.446381 8 1 0 -1.427622 0.656518 0.610220 9 1 0 1.460072 0.194564 0.042652 10 1 0 0.444761 1.251190 -1.016563 11 1 0 -1.038526 -3.440647 -0.438128 12 1 0 0.076239 -0.587921 -2.558521 13 1 0 1.692013 -2.271551 -0.596115 14 1 0 -2.213572 -1.321473 -0.553438 15 1 0 0.820038 -2.845847 -2.072766 16 1 0 0.087524 -2.780543 0.813599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382133 0.000000 3 C 2.411269 1.381503 0.000000 4 C 3.223126 2.801786 2.137502 0.000000 5 C 2.800712 2.779171 2.801383 1.381401 0.000000 6 C 2.136498 2.802005 3.221342 2.412027 1.381867 7 H 3.469628 3.256205 2.417251 1.074125 2.119814 8 H 4.104103 3.407065 2.570204 1.073991 2.127861 9 H 2.704819 2.119451 1.074200 2.416859 3.251807 10 H 3.376142 2.128497 1.073946 2.570005 3.409919 11 H 2.566933 3.407375 4.102778 3.375833 2.128018 12 H 2.108080 1.076727 2.107758 3.335966 3.140453 13 H 1.074329 2.120678 2.707074 3.469768 3.255307 14 H 3.334538 3.139702 3.337252 2.106963 1.076559 15 H 1.073889 2.128101 3.375273 4.103449 3.405344 16 H 2.418521 3.255778 3.465250 2.707907 2.120342 6 7 8 9 10 6 C 0.000000 7 H 2.707938 0.000000 8 H 3.376128 1.808095 0.000000 9 H 3.461624 2.193376 2.978979 0.000000 10 H 4.105086 2.975428 2.550662 1.808108 0.000000 11 H 1.073858 3.761473 4.247022 4.437217 4.954600 12 H 3.338188 4.020841 3.721713 3.048504 2.428122 13 H 2.416792 3.377575 4.445330 2.558035 3.760601 14 H 2.107349 3.047854 2.425751 4.018626 3.728246 15 H 2.567995 4.444690 4.951459 3.758821 4.247600 16 H 1.074278 2.561719 3.761705 3.365934 4.442070 11 12 13 14 15 11 H 0.000000 12 H 3.725159 0.000000 13 H 2.974489 3.048995 0.000000 14 H 2.425887 3.130765 4.019709 0.000000 15 H 2.545601 2.426401 1.808495 3.719524 0.000000 16 H 1.808465 4.022302 2.195622 3.048396 2.978581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070442 1.204228 0.177271 2 6 0 -1.389876 -0.003112 -0.414830 3 6 0 -1.066336 -1.207035 0.180520 4 6 0 1.071161 -1.204522 0.176712 5 6 0 1.389288 0.002761 -0.414499 6 6 0 1.066052 1.207497 0.180215 7 1 0 1.101332 -1.280910 1.247693 8 1 0 1.277998 -2.121005 -0.343607 9 1 0 -1.092037 -1.277779 1.252081 10 1 0 -1.272640 -2.126841 -0.334024 11 1 0 1.269281 2.126004 -0.337680 12 1 0 -1.565934 -0.004764 -1.477065 13 1 0 -1.100604 1.280239 1.248482 14 1 0 1.564817 0.004604 -1.476651 15 1 0 -1.276309 2.120748 -0.343160 16 1 0 1.095015 1.280798 1.251597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369818 3.7632338 2.3832152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8954897793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000025 0.000517 -0.002896 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797546 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178341 0.000090166 -0.000311416 2 6 -0.000016700 -0.000237777 0.000450848 3 6 0.000252353 0.000282961 -0.000511699 4 6 -0.000533869 0.000092342 0.000225859 5 6 0.000223317 -0.000039669 -0.000027189 6 6 -0.000261178 0.000005632 -0.000204495 7 1 0.000212884 -0.000008278 -0.000018418 8 1 0.000007832 0.000004187 -0.000008270 9 1 0.000002297 -0.000028430 0.000092874 10 1 -0.000113909 -0.000004089 0.000001054 11 1 -0.000074491 -0.000124325 0.000090987 12 1 0.000206065 -0.000027349 0.000241402 13 1 -0.000090536 0.000039310 0.000025993 14 1 0.000138297 -0.000026677 0.000075373 15 1 0.000118279 -0.000074758 -0.000053694 16 1 0.000107700 0.000056753 -0.000069208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533869 RMS 0.000181800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449629 RMS 0.000103919 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06629 0.00294 0.00935 0.01756 0.01907 Eigenvalues --- 0.02610 0.03733 0.04103 0.05269 0.06108 Eigenvalues --- 0.06427 0.06592 0.06675 0.06810 0.07439 Eigenvalues --- 0.07730 0.08214 0.08302 0.08455 0.08649 Eigenvalues --- 0.09610 0.10362 0.14544 0.14953 0.15289 Eigenvalues --- 0.16291 0.19243 0.31892 0.34432 0.34435 Eigenvalues --- 0.34438 0.34441 0.34448 0.34502 0.34524 Eigenvalues --- 0.34613 0.34636 0.38050 0.39281 0.40841 Eigenvalues --- 0.45196 0.552671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 A27 1 0.64094 -0.42861 -0.15963 -0.15726 -0.15243 D3 A4 D39 D42 D4 1 0.14735 -0.14702 -0.14069 -0.13942 0.13485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05953 -0.15963 0.00006 -0.06629 2 R2 -0.61758 0.64094 -0.00003 0.00294 3 R3 0.00429 -0.00833 0.00000 0.00935 4 R4 0.00551 -0.00172 -0.00003 0.01756 5 R5 -0.05525 0.12734 -0.00002 0.01907 6 R6 0.00081 -0.02173 0.00003 0.02610 7 R7 0.51337 -0.42861 0.00006 0.03733 8 R8 -0.00226 0.00596 0.00000 0.04103 9 R9 -0.00343 0.00311 0.00000 0.05269 10 R10 -0.05669 0.13346 -0.00011 0.06108 11 R11 -0.00226 0.00447 0.00002 0.06427 12 R12 -0.00343 0.00364 0.00007 0.06592 13 R13 0.06036 -0.15726 0.00000 0.06675 14 R14 0.00082 -0.01329 -0.00019 0.06810 15 R15 0.00551 -0.00166 -0.00002 0.07439 16 R16 0.00430 -0.00719 -0.00005 0.07730 17 A1 0.07650 -0.09949 -0.00003 0.08214 18 A2 -0.03761 0.04130 0.00001 0.08302 19 A3 0.00734 0.04995 -0.00007 0.08455 20 A4 0.00195 -0.14702 0.00003 0.08649 21 A5 0.03572 0.03391 -0.00004 0.09610 22 A6 -0.03211 0.01618 -0.00016 0.10362 23 A7 0.01240 0.07884 -0.00025 0.14544 24 A8 -0.01221 -0.02050 -0.00002 0.14953 25 A9 0.00349 -0.05022 -0.00007 0.15289 26 A10 -0.12567 0.08154 0.00002 0.16291 27 A11 -0.00116 -0.03281 -0.00002 0.19243 28 A12 0.05594 -0.03705 0.00029 0.31892 29 A13 0.05333 0.07887 -0.00001 0.34432 30 A14 -0.07411 -0.00559 -0.00001 0.34435 31 A15 0.02313 -0.00913 0.00000 0.34438 32 A16 -0.11088 0.09398 -0.00001 0.34441 33 A17 -0.01187 0.04829 0.00002 0.34448 34 A18 -0.02668 0.01355 -0.00011 0.34502 35 A19 0.01440 -0.02030 -0.00002 0.34524 36 A20 0.03627 -0.04961 -0.00001 0.34613 37 A21 0.02815 -0.00994 0.00018 0.34636 38 A22 -0.00635 0.06722 -0.00034 0.38050 39 A23 0.01213 -0.04489 0.00054 0.39281 40 A24 -0.00243 -0.01842 0.00005 0.40841 41 A25 0.11109 -0.09329 0.00041 0.45196 42 A26 0.03654 0.03273 -0.00024 0.55267 43 A27 -0.00077 -0.15243 0.000001000.00000 44 A28 -0.03741 0.04723 0.000001000.00000 45 A29 -0.01049 0.04059 0.000001000.00000 46 A30 -0.02969 0.01966 0.000001000.00000 47 D1 0.07232 -0.07323 0.000001000.00000 48 D2 0.06084 -0.08573 0.000001000.00000 49 D3 0.03682 0.14735 0.000001000.00000 50 D4 0.02534 0.13485 0.000001000.00000 51 D5 0.17398 -0.07699 0.000001000.00000 52 D6 0.16251 -0.08950 0.000001000.00000 53 D7 0.03536 0.00382 0.000001000.00000 54 D8 0.05357 0.03262 0.000001000.00000 55 D9 0.02746 0.02211 0.000001000.00000 56 D10 0.00975 -0.01309 0.000001000.00000 57 D11 0.02796 0.01571 0.000001000.00000 58 D12 0.00184 0.00520 0.000001000.00000 59 D13 -0.01838 -0.02591 0.000001000.00000 60 D14 -0.00018 0.00289 0.000001000.00000 61 D15 -0.02629 -0.00762 0.000001000.00000 62 D16 -0.00187 -0.01954 0.000001000.00000 63 D17 -0.01377 0.11190 0.000001000.00000 64 D18 0.15227 -0.05230 0.000001000.00000 65 D19 0.00638 -0.00091 0.000001000.00000 66 D20 -0.00553 0.13053 0.000001000.00000 67 D21 0.16052 -0.03366 0.000001000.00000 68 D22 0.03054 -0.00151 0.000001000.00000 69 D23 0.02335 0.00728 0.000001000.00000 70 D24 0.04624 0.00983 0.000001000.00000 71 D25 0.03737 -0.00402 0.000001000.00000 72 D26 0.03018 0.00477 0.000001000.00000 73 D27 0.05307 0.00732 0.000001000.00000 74 D28 0.01044 -0.01206 0.000001000.00000 75 D29 0.00324 -0.00326 0.000001000.00000 76 D30 0.02613 -0.00071 0.000001000.00000 77 D31 -0.06159 0.01070 0.000001000.00000 78 D32 -0.07122 0.00399 0.000001000.00000 79 D33 0.01398 -0.09611 0.000001000.00000 80 D34 0.00435 -0.10281 0.000001000.00000 81 D35 -0.15544 0.06994 0.000001000.00000 82 D36 -0.16507 0.06323 0.000001000.00000 83 D37 -0.08254 0.08287 0.000001000.00000 84 D38 -0.18810 0.08509 0.000001000.00000 85 D39 -0.02052 -0.14069 0.000001000.00000 86 D40 -0.06992 0.08413 0.000001000.00000 87 D41 -0.17548 0.08636 0.000001000.00000 88 D42 -0.00789 -0.13942 0.000001000.00000 RFO step: Lambda0=5.805443178D-08 Lambda=-4.10484964D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138175 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61185 -0.00018 0.00000 -0.00015 -0.00015 2.61170 R2 4.03740 -0.00001 0.00000 -0.00122 -0.00122 4.03618 R3 2.03019 -0.00005 0.00000 -0.00014 -0.00014 2.03005 R4 2.02936 0.00008 0.00000 0.00018 0.00018 2.02954 R5 2.61066 -0.00006 0.00000 -0.00040 -0.00040 2.61026 R6 2.03472 -0.00032 0.00000 -0.00071 -0.00071 2.03401 R7 4.03929 0.00019 0.00000 0.00000 0.00000 4.03930 R8 2.02994 0.00007 0.00000 0.00017 0.00017 2.03012 R9 2.02946 0.00003 0.00000 0.00006 0.00006 2.02952 R10 2.61047 0.00009 0.00000 -0.00017 -0.00017 2.61030 R11 2.02980 0.00012 0.00000 0.00034 0.00034 2.03014 R12 2.02955 0.00000 0.00000 -0.00003 -0.00003 2.02952 R13 2.61135 -0.00005 0.00000 0.00022 0.00022 2.61157 R14 2.03440 -0.00016 0.00000 -0.00032 -0.00032 2.03408 R15 2.02930 0.00009 0.00000 0.00023 0.00023 2.02952 R16 2.03009 0.00001 0.00000 0.00002 0.00002 2.03011 A1 1.80600 -0.00006 0.00000 -0.00042 -0.00042 1.80558 A2 2.07427 -0.00004 0.00000 -0.00068 -0.00068 2.07359 A3 2.08703 0.00006 0.00000 0.00070 0.00070 2.08773 A4 1.59739 -0.00004 0.00000 -0.00022 -0.00022 1.59717 A5 1.76304 0.00009 0.00000 0.00031 0.00031 1.76335 A6 2.00143 -0.00001 0.00000 0.00013 0.00013 2.00156 A7 2.12059 0.00045 0.00000 0.00131 0.00131 2.12190 A8 2.05077 -0.00022 0.00000 -0.00065 -0.00065 2.05012 A9 2.05116 -0.00021 0.00000 -0.00055 -0.00055 2.05061 A10 1.80534 -0.00010 0.00000 -0.00044 -0.00044 1.80491 A11 2.07336 0.00000 0.00000 0.00018 0.00018 2.07354 A12 2.08854 0.00005 0.00000 0.00028 0.00028 2.08882 A13 1.59658 -0.00005 0.00000 -0.00110 -0.00110 1.59548 A14 1.76425 0.00003 0.00000 -0.00015 -0.00015 1.76410 A15 2.00087 0.00002 0.00000 0.00039 0.00039 2.00126 A16 1.80502 -0.00009 0.00000 -0.00063 -0.00063 1.80438 A17 1.59703 -0.00013 0.00000 -0.00090 -0.00090 1.59613 A18 1.76445 0.00009 0.00000 -0.00034 -0.00034 1.76411 A19 2.07420 0.00006 0.00000 0.00039 0.00039 2.07459 A20 2.08758 -0.00001 0.00000 0.00024 0.00024 2.08782 A21 2.00089 0.00002 0.00000 0.00034 0.00034 2.00123 A22 2.12219 0.00034 0.00000 0.00110 0.00110 2.12328 A23 2.05025 -0.00013 0.00000 -0.00031 -0.00031 2.04994 A24 2.05021 -0.00019 0.00000 -0.00060 -0.00060 2.04961 A25 1.80491 -0.00003 0.00000 -0.00023 -0.00023 1.80469 A26 1.76185 0.00013 0.00000 0.00084 0.00084 1.76269 A27 1.59924 -0.00012 0.00000 -0.00096 -0.00096 1.59828 A28 2.08733 0.00000 0.00000 0.00026 0.00026 2.08759 A29 2.07418 0.00001 0.00000 -0.00017 -0.00017 2.07400 A30 2.00150 -0.00001 0.00000 0.00006 0.00006 2.00157 D1 1.12806 -0.00003 0.00000 0.00122 0.00122 1.12929 D2 -1.63723 -0.00006 0.00000 0.00103 0.00103 -1.63620 D3 -0.60669 0.00007 0.00000 0.00197 0.00197 -0.60472 D4 2.91120 0.00004 0.00000 0.00177 0.00177 2.91298 D5 3.06919 0.00007 0.00000 0.00164 0.00164 3.07084 D6 0.30390 0.00004 0.00000 0.00145 0.00145 0.30535 D7 0.00287 0.00003 0.00000 -0.00186 -0.00186 0.00101 D8 2.17199 0.00007 0.00000 -0.00131 -0.00131 2.17068 D9 -2.09488 0.00006 0.00000 -0.00136 -0.00136 -2.09625 D10 2.10036 -0.00004 0.00000 -0.00271 -0.00271 2.09765 D11 -2.01371 0.00001 0.00000 -0.00216 -0.00216 -2.01586 D12 0.00261 -0.00001 0.00000 -0.00221 -0.00221 0.00040 D13 -2.16686 -0.00005 0.00000 -0.00259 -0.00259 -2.16945 D14 0.00226 0.00000 0.00000 -0.00204 -0.00204 0.00022 D15 2.01858 -0.00002 0.00000 -0.00209 -0.00209 2.01649 D16 -1.13135 0.00007 0.00000 0.00073 0.00073 -1.13062 D17 0.60174 -0.00005 0.00000 -0.00077 -0.00077 0.60096 D18 -3.07425 0.00008 0.00000 0.00109 0.00109 -3.07315 D19 1.63387 0.00009 0.00000 0.00091 0.00091 1.63477 D20 -2.91623 -0.00003 0.00000 -0.00060 -0.00060 -2.91684 D21 -0.30903 0.00010 0.00000 0.00126 0.00126 -0.30777 D22 0.00438 -0.00005 0.00000 -0.00204 -0.00204 0.00234 D23 2.10153 -0.00004 0.00000 -0.00200 -0.00200 2.09953 D24 -2.16615 -0.00004 0.00000 -0.00190 -0.00190 -2.16805 D25 -2.09181 -0.00002 0.00000 -0.00183 -0.00183 -2.09365 D26 0.00534 -0.00001 0.00000 -0.00180 -0.00180 0.00354 D27 2.02084 -0.00001 0.00000 -0.00170 -0.00170 2.01914 D28 2.17602 -0.00003 0.00000 -0.00197 -0.00197 2.17405 D29 -2.01002 -0.00002 0.00000 -0.00193 -0.00193 -2.01195 D30 0.00549 -0.00002 0.00000 -0.00183 -0.00183 0.00366 D31 1.12769 -0.00010 0.00000 0.00109 0.00109 1.12878 D32 -1.63776 -0.00009 0.00000 0.00069 0.00069 -1.63707 D33 -0.60602 0.00009 0.00000 0.00241 0.00241 -0.60360 D34 2.91172 0.00009 0.00000 0.00201 0.00201 2.91373 D35 3.07014 -0.00006 0.00000 0.00034 0.00034 3.07048 D36 0.30470 -0.00005 0.00000 -0.00006 -0.00006 0.30463 D37 -1.13126 0.00008 0.00000 0.00065 0.00065 -1.13061 D38 -3.07029 -0.00006 0.00000 -0.00036 -0.00036 -3.07064 D39 0.60501 -0.00008 0.00000 -0.00069 -0.00069 0.60432 D40 1.63420 0.00009 0.00000 0.00111 0.00111 1.63531 D41 -0.30483 -0.00006 0.00000 0.00010 0.00010 -0.30473 D42 -2.91272 -0.00007 0.00000 -0.00023 -0.00023 -2.91295 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004251 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-2.023526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939491 -2.073480 -1.335859 2 6 0 0.665115 -0.761620 -1.673211 3 6 0 0.722932 0.253019 -0.737726 4 6 0 -0.842297 -0.244158 0.630409 5 6 0 -1.366892 -1.409536 0.106273 6 6 0 -0.622345 -2.571518 0.033265 7 1 0 -0.145920 -0.309650 1.445823 8 1 0 -1.426743 0.656669 0.611475 9 1 0 1.459174 0.196332 0.042553 10 1 0 0.442743 1.251238 -1.017866 11 1 0 -1.040016 -3.440541 -0.439787 12 1 0 0.076008 -0.589254 -2.557390 13 1 0 1.691247 -2.270904 -0.594297 14 1 0 -2.212748 -1.320262 -0.553404 15 1 0 0.821770 -2.846583 -2.071997 16 1 0 0.087090 -2.782021 0.812036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382052 0.000000 3 C 2.411900 1.381291 0.000000 4 C 3.222949 2.801200 2.137503 0.000000 5 C 2.799995 2.777662 2.800676 1.381312 0.000000 6 C 2.135854 2.800954 3.222143 2.412791 1.381985 7 H 3.467992 3.254293 2.416482 1.074305 2.120122 8 H 4.104253 3.406934 2.569899 1.073976 2.127913 9 H 2.705944 2.119445 1.074291 2.415858 3.251079 10 H 3.376630 2.128502 1.073976 2.569893 3.408545 11 H 2.567148 3.406673 4.103552 3.376577 2.128382 12 H 2.107290 1.076350 2.106920 3.335332 3.138459 13 H 1.074256 2.120128 2.707101 3.467917 3.253455 14 H 3.334095 3.138176 3.335777 2.106549 1.076390 15 H 1.073986 2.128531 3.376030 4.104233 3.405907 16 H 2.417038 3.254626 3.466631 2.708782 2.120350 6 7 8 9 10 6 C 0.000000 7 H 2.708938 0.000000 8 H 3.376769 1.808430 0.000000 9 H 3.463206 2.191234 2.977263 0.000000 10 H 4.105210 2.975342 2.550146 1.808438 0.000000 11 H 1.073978 3.762633 4.247568 4.439081 4.954345 12 H 3.335950 4.019098 3.721867 3.047950 2.427352 13 H 2.415970 3.373987 4.443696 2.558650 3.760805 14 H 2.106942 3.047954 2.425491 4.017242 3.725583 15 H 2.567734 4.443817 4.952737 3.759911 4.248175 16 H 1.074288 2.562928 3.762513 3.368279 4.443221 11 12 13 14 15 11 H 0.000000 12 H 3.722847 0.000000 13 H 2.975184 3.048062 0.000000 14 H 2.425653 3.128697 4.018280 0.000000 15 H 2.546202 2.426377 1.808588 3.720764 0.000000 16 H 1.808612 4.020123 2.193703 3.048020 2.976839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068931 1.205330 0.177920 2 6 0 -1.389055 -0.001596 -0.414464 3 6 0 -1.067587 -1.206569 0.179390 4 6 0 1.069915 -1.205632 0.177550 5 6 0 1.388605 0.001179 -0.414116 6 6 0 1.066922 1.207157 0.179196 7 1 0 1.098084 -1.281480 1.248803 8 1 0 1.276194 -2.122545 -0.342204 9 1 0 -1.093147 -1.278648 1.250955 10 1 0 -1.273944 -2.125558 -0.336654 11 1 0 1.271271 2.125019 -0.339647 12 1 0 -1.564606 -0.002229 -1.476402 13 1 0 -1.097964 1.279997 1.249185 14 1 0 1.564087 0.002164 -1.476105 15 1 0 -1.274930 2.122614 -0.341309 16 1 0 1.095739 1.281446 1.250525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355190 3.7659248 2.3835732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9135511800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000033 0.000466 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800036 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166008 0.000040756 -0.000088263 2 6 0.000097922 -0.000109998 0.000220611 3 6 0.000405212 0.000168908 -0.000365706 4 6 -0.000438586 -0.000121206 0.000300448 5 6 0.000059283 -0.000078017 0.000136419 6 6 -0.000065085 0.000119259 -0.000173824 7 1 0.000032118 -0.000022019 -0.000070143 8 1 0.000000851 -0.000011709 -0.000001975 9 1 -0.000005281 0.000025897 -0.000008408 10 1 -0.000069271 -0.000047151 -0.000015559 11 1 -0.000056368 -0.000016904 0.000118967 12 1 0.000063420 0.000037213 -0.000028282 13 1 0.000016036 -0.000027108 0.000002584 14 1 0.000008554 0.000006911 0.000013687 15 1 0.000087740 0.000030179 -0.000016750 16 1 0.000029465 0.000004987 -0.000023808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438586 RMS 0.000133707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450512 RMS 0.000065332 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06890 -0.00113 0.01010 0.01693 0.01891 Eigenvalues --- 0.02706 0.03564 0.04104 0.05267 0.06123 Eigenvalues --- 0.06431 0.06612 0.06669 0.06839 0.07453 Eigenvalues --- 0.07704 0.08228 0.08306 0.08429 0.08642 Eigenvalues --- 0.09617 0.10326 0.14945 0.15095 0.15360 Eigenvalues --- 0.16525 0.19250 0.31466 0.34431 0.34435 Eigenvalues --- 0.34438 0.34441 0.34449 0.34516 0.34532 Eigenvalues --- 0.34615 0.34733 0.37714 0.39035 0.40838 Eigenvalues --- 0.44808 0.551011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 A4 1 0.62512 -0.44560 -0.15610 -0.15592 -0.13933 D42 R10 A27 D39 D20 1 -0.13665 0.13444 -0.13083 -0.13031 0.12941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05953 -0.15592 -0.00015 -0.06890 2 R2 -0.61748 0.62512 -0.00009 -0.00113 3 R3 0.00430 -0.00871 -0.00001 0.01010 4 R4 0.00551 -0.00171 -0.00005 0.01693 5 R5 -0.05523 0.12785 0.00001 0.01891 6 R6 0.00084 -0.01952 0.00000 0.02706 7 R7 0.51345 -0.44560 0.00006 0.03564 8 R8 -0.00226 0.00523 0.00002 0.04104 9 R9 -0.00343 0.00379 0.00000 0.05267 10 R10 -0.05668 0.13444 -0.00001 0.06123 11 R11 -0.00226 0.00376 -0.00001 0.06431 12 R12 -0.00343 0.00412 0.00000 0.06612 13 R13 0.06038 -0.15610 0.00001 0.06669 14 R14 0.00083 -0.01214 -0.00003 0.06839 15 R15 0.00551 -0.00233 -0.00005 0.07453 16 R16 0.00430 -0.00739 -0.00003 0.07704 17 A1 0.07647 -0.09321 0.00002 0.08228 18 A2 -0.03755 0.04797 -0.00002 0.08306 19 A3 0.00731 0.04053 -0.00001 0.08429 20 A4 0.00199 -0.13933 0.00002 0.08642 21 A5 0.03569 0.02665 0.00001 0.09617 22 A6 -0.03211 0.01591 -0.00003 0.10326 23 A7 0.01250 0.06703 0.00002 0.14945 24 A8 -0.01225 -0.01636 -0.00009 0.15095 25 A9 0.00344 -0.04434 0.00004 0.15360 26 A10 -0.12567 0.08597 -0.00022 0.16525 27 A11 -0.00125 -0.03559 0.00001 0.19250 28 A12 0.05582 -0.03671 0.00030 0.31466 29 A13 0.05346 0.08644 -0.00001 0.34431 30 A14 -0.07414 -0.00216 0.00000 0.34435 31 A15 0.02304 -0.01449 0.00000 0.34438 32 A16 -0.11092 0.09642 0.00000 0.34441 33 A17 -0.01173 0.05984 0.00000 0.34449 34 A18 -0.02671 0.01614 -0.00002 0.34516 35 A19 0.01421 -0.02434 0.00001 0.34532 36 A20 0.03621 -0.04895 0.00000 0.34615 37 A21 0.02806 -0.01480 -0.00007 0.34733 38 A22 -0.00647 0.05747 -0.00023 0.37714 39 A23 0.01218 -0.04162 0.00012 0.39035 40 A24 -0.00235 -0.01478 0.00003 0.40838 41 A25 0.11108 -0.09351 -0.00019 0.44808 42 A26 0.03650 0.01567 -0.00027 0.55101 43 A27 -0.00071 -0.13083 0.000001000.00000 44 A28 -0.03745 0.04588 0.000001000.00000 45 A29 -0.01043 0.03983 0.000001000.00000 46 A30 -0.02967 0.02003 0.000001000.00000 47 D1 0.07235 -0.08998 0.000001000.00000 48 D2 0.06082 -0.09862 0.000001000.00000 49 D3 0.03685 0.11531 0.000001000.00000 50 D4 0.02533 0.10668 0.000001000.00000 51 D5 0.17404 -0.10295 0.000001000.00000 52 D6 0.16251 -0.11158 0.000001000.00000 53 D7 0.03535 0.03033 0.000001000.00000 54 D8 0.05363 0.05030 0.000001000.00000 55 D9 0.02752 0.04290 0.000001000.00000 56 D10 0.00975 0.02387 0.000001000.00000 57 D11 0.02803 0.04384 0.000001000.00000 58 D12 0.00192 0.03644 0.000001000.00000 59 D13 -0.01837 0.01160 0.000001000.00000 60 D14 -0.00010 0.03157 0.000001000.00000 61 D15 -0.02621 0.02417 0.000001000.00000 62 D16 -0.00210 -0.02713 0.000001000.00000 63 D17 -0.01387 0.11502 0.000001000.00000 64 D18 0.15218 -0.06746 0.000001000.00000 65 D19 0.00620 -0.01274 0.000001000.00000 66 D20 -0.00556 0.12941 0.000001000.00000 67 D21 0.16048 -0.05307 0.000001000.00000 68 D22 0.03068 0.02297 0.000001000.00000 69 D23 0.02350 0.03113 0.000001000.00000 70 D24 0.04636 0.03160 0.000001000.00000 71 D25 0.03744 0.02064 0.000001000.00000 72 D26 0.03025 0.02880 0.000001000.00000 73 D27 0.05312 0.02927 0.000001000.00000 74 D28 0.01052 0.01601 0.000001000.00000 75 D29 0.00333 0.02416 0.000001000.00000 76 D30 0.02620 0.02463 0.000001000.00000 77 D31 -0.06141 0.00158 0.000001000.00000 78 D32 -0.07112 0.00242 0.000001000.00000 79 D33 0.01408 -0.11910 0.000001000.00000 80 D34 0.00438 -0.11826 0.000001000.00000 81 D35 -0.15536 0.06611 0.000001000.00000 82 D36 -0.16506 0.06695 0.000001000.00000 83 D37 -0.08263 0.06786 0.000001000.00000 84 D38 -0.18819 0.09215 0.000001000.00000 85 D39 -0.02058 -0.13031 0.000001000.00000 86 D40 -0.06995 0.06152 0.000001000.00000 87 D41 -0.17551 0.08581 0.000001000.00000 88 D42 -0.00791 -0.13665 0.000001000.00000 RFO step: Lambda0=3.485583135D-07 Lambda=-1.13943763D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09533360 RMS(Int)= 0.00363980 Iteration 2 RMS(Cart)= 0.00463988 RMS(Int)= 0.00107257 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00107256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61170 -0.00008 0.00000 -0.01511 -0.01467 2.59703 R2 4.03618 0.00008 0.00000 0.12724 0.12721 4.16339 R3 2.03005 0.00002 0.00000 0.00303 0.00303 2.03308 R4 2.02954 -0.00002 0.00000 -0.00420 -0.00420 2.02534 R5 2.61026 -0.00006 0.00000 0.01679 0.01642 2.62669 R6 2.03401 -0.00001 0.00000 0.01181 0.01181 2.04582 R7 4.03930 0.00045 0.00000 0.05773 0.05765 4.09695 R8 2.03012 -0.00001 0.00000 -0.00174 -0.00174 2.02838 R9 2.02952 -0.00002 0.00000 -0.00256 -0.00256 2.02696 R10 2.61030 -0.00007 0.00000 0.00302 0.00346 2.61376 R11 2.03014 -0.00003 0.00000 -0.00387 -0.00387 2.02627 R12 2.02952 -0.00001 0.00000 -0.00160 -0.00160 2.02792 R13 2.61157 -0.00010 0.00000 -0.01079 -0.01113 2.60044 R14 2.03408 -0.00001 0.00000 0.00570 0.00570 2.03978 R15 2.02952 -0.00002 0.00000 -0.00320 -0.00320 2.02633 R16 2.03011 0.00000 0.00000 -0.00100 -0.00100 2.02911 A1 1.80558 0.00002 0.00000 -0.01602 -0.01851 1.78707 A2 2.07359 0.00000 0.00000 0.00254 0.00251 2.07609 A3 2.08773 -0.00001 0.00000 0.01195 0.01211 2.09983 A4 1.59717 -0.00003 0.00000 -0.01642 -0.01653 1.58064 A5 1.76335 0.00006 0.00000 0.00244 0.00443 1.76777 A6 2.00156 -0.00002 0.00000 0.00049 0.00024 2.00180 A7 2.12190 0.00012 0.00000 -0.00378 -0.00619 2.11571 A8 2.05012 -0.00005 0.00000 0.00995 0.01096 2.06108 A9 2.05061 -0.00006 0.00000 0.00616 0.00665 2.05726 A10 1.80491 -0.00006 0.00000 0.01234 0.00805 1.81296 A11 2.07354 0.00001 0.00000 0.01877 0.01866 2.09219 A12 2.08882 0.00000 0.00000 -0.02883 -0.02785 2.06097 A13 1.59548 -0.00002 0.00000 -0.01564 -0.01401 1.58147 A14 1.76410 0.00004 0.00000 0.02530 0.02700 1.79111 A15 2.00126 0.00001 0.00000 -0.00038 -0.00066 2.00060 A16 1.80438 -0.00001 0.00000 -0.00323 -0.00623 1.79815 A17 1.59613 -0.00009 0.00000 0.01420 0.01437 1.61050 A18 1.76411 0.00006 0.00000 -0.00241 -0.00040 1.76371 A19 2.07459 0.00002 0.00000 -0.01982 -0.01922 2.05537 A20 2.08782 -0.00002 0.00000 0.01079 0.01090 2.09872 A21 2.00123 0.00002 0.00000 0.00440 0.00418 2.00541 A22 2.12328 0.00007 0.00000 -0.01179 -0.01315 2.11013 A23 2.04994 -0.00003 0.00000 0.00459 0.00523 2.05517 A24 2.04961 -0.00004 0.00000 0.01296 0.01325 2.06286 A25 1.80469 0.00007 0.00000 0.00183 -0.00207 1.80262 A26 1.76269 0.00008 0.00000 0.04150 0.04318 1.80587 A27 1.59828 -0.00008 0.00000 -0.05130 -0.04975 1.54853 A28 2.08759 -0.00005 0.00000 -0.01071 -0.01015 2.07745 A29 2.07400 0.00001 0.00000 0.01863 0.01831 2.09232 A30 2.00157 0.00000 0.00000 -0.00444 -0.00409 1.99747 D1 1.12929 -0.00003 0.00000 0.06504 0.06310 1.19239 D2 -1.63620 -0.00003 0.00000 0.02682 0.02568 -1.61052 D3 -0.60472 -0.00001 0.00000 0.09327 0.09285 -0.51186 D4 2.91298 -0.00001 0.00000 0.05505 0.05543 2.96841 D5 3.07084 0.00005 0.00000 0.06252 0.06121 3.13205 D6 0.30535 0.00005 0.00000 0.02430 0.02379 0.32914 D7 0.00101 0.00002 0.00000 -0.13665 -0.13682 -0.13581 D8 2.17068 0.00002 0.00000 -0.13025 -0.13012 2.04055 D9 -2.09625 0.00001 0.00000 -0.14141 -0.14179 -2.23803 D10 2.09765 0.00001 0.00000 -0.14150 -0.14161 1.95604 D11 -2.01586 0.00002 0.00000 -0.13510 -0.13491 -2.15078 D12 0.00040 0.00001 0.00000 -0.14627 -0.14658 -0.14618 D13 -2.16945 -0.00001 0.00000 -0.14446 -0.14462 -2.31406 D14 0.00022 0.00000 0.00000 -0.13806 -0.13792 -0.13770 D15 2.01649 -0.00001 0.00000 -0.14922 -0.14958 1.86690 D16 -1.13062 0.00007 0.00000 0.06329 0.06346 -1.06716 D17 0.60096 0.00002 0.00000 0.05827 0.05787 0.65883 D18 -3.07315 0.00006 0.00000 0.03685 0.03788 -3.03528 D19 1.63477 0.00007 0.00000 0.10230 0.10170 1.73647 D20 -2.91684 0.00002 0.00000 0.09728 0.09611 -2.82073 D21 -0.30777 0.00007 0.00000 0.07585 0.07612 -0.23165 D22 0.00234 -0.00002 0.00000 -0.14947 -0.15011 -0.14777 D23 2.09953 -0.00002 0.00000 -0.16655 -0.16705 1.93248 D24 -2.16805 -0.00002 0.00000 -0.15907 -0.15947 -2.32752 D25 -2.09365 -0.00001 0.00000 -0.16654 -0.16678 -2.26043 D26 0.00354 -0.00002 0.00000 -0.18361 -0.18372 -0.18017 D27 2.01914 -0.00001 0.00000 -0.17614 -0.17613 1.84301 D28 2.17405 -0.00002 0.00000 -0.16563 -0.16596 2.00810 D29 -2.01195 -0.00003 0.00000 -0.18270 -0.18289 -2.19483 D30 0.00366 -0.00002 0.00000 -0.17523 -0.17531 -0.17165 D31 1.12878 -0.00010 0.00000 0.08350 0.08171 1.21049 D32 -1.63707 -0.00008 0.00000 0.06337 0.06252 -1.57455 D33 -0.60360 0.00000 0.00000 0.07510 0.07466 -0.52894 D34 2.91373 0.00002 0.00000 0.05497 0.05547 2.96920 D35 3.07048 -0.00004 0.00000 0.08337 0.08197 -3.13074 D36 0.30463 -0.00002 0.00000 0.06324 0.06278 0.36741 D37 -1.13061 0.00006 0.00000 0.05648 0.05715 -1.07345 D38 -3.07064 -0.00007 0.00000 0.00864 0.00973 -3.06092 D39 0.60432 0.00001 0.00000 0.00278 0.00249 0.60682 D40 1.63531 0.00004 0.00000 0.07489 0.07475 1.71006 D41 -0.30473 -0.00008 0.00000 0.02705 0.02733 -0.27740 D42 -2.91295 -0.00001 0.00000 0.02119 0.02009 -2.89285 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.300348 0.001800 NO RMS Displacement 0.095286 0.001200 NO Predicted change in Energy=-3.613339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998117 -2.054672 -1.299433 2 6 0 0.680650 -0.777482 -1.695253 3 6 0 0.690756 0.279894 -0.793086 4 6 0 -0.799125 -0.278817 0.679451 5 6 0 -1.389382 -1.396240 0.117268 6 6 0 -0.697319 -2.580391 0.005585 7 1 0 -0.055200 -0.434082 1.435894 8 1 0 -1.351851 0.636512 0.770412 9 1 0 1.444574 0.324664 -0.030274 10 1 0 0.339540 1.235387 -1.131014 11 1 0 -1.156700 -3.405665 -0.502046 12 1 0 0.123986 -0.652471 -2.615320 13 1 0 1.683696 -2.191189 -0.481623 14 1 0 -2.246757 -1.244535 -0.520705 15 1 0 0.977170 -2.860738 -2.005475 16 1 0 0.006455 -2.862446 0.765917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374289 0.000000 3 C 2.408538 1.389982 0.000000 4 C 3.209318 2.842115 2.168010 0.000000 5 C 2.853195 2.820128 2.822258 1.383143 0.000000 6 C 2.203169 2.835864 3.278087 2.400354 1.376095 7 H 3.349299 3.234730 2.456535 1.072258 2.108213 8 H 4.129053 3.494273 2.596911 1.073130 2.135436 9 H 2.733373 2.137863 1.073373 2.429421 3.318823 10 H 3.359550 2.118104 1.072620 2.620526 3.387157 11 H 2.665379 3.421541 4.132934 3.361691 2.115533 12 H 2.112305 1.082602 2.123928 3.441986 3.210998 13 H 1.075857 2.116026 2.681267 3.342104 3.230236 14 H 3.433940 3.188637 3.320701 2.113911 1.079405 15 H 1.071764 2.126997 3.378682 4.126787 3.500194 16 H 2.429313 3.295295 3.573942 2.707687 2.125762 6 7 8 9 10 6 C 0.000000 7 H 2.657958 0.000000 8 H 3.370732 1.808408 0.000000 9 H 3.609479 2.230397 2.925464 0.000000 10 H 4.114255 3.087388 2.614360 1.806141 0.000000 11 H 1.072286 3.714730 4.242219 4.572149 4.916675 12 H 3.355676 4.061051 3.911874 3.062876 2.411148 13 H 2.461317 3.128587 4.333363 2.567180 3.737632 14 H 2.112403 3.047627 2.450750 4.040895 3.634751 15 H 2.631895 4.335605 5.035936 3.777125 4.236685 16 H 1.073758 2.519846 3.753361 3.586053 4.527861 11 12 13 14 15 11 H 0.000000 12 H 3.699481 0.000000 13 H 3.089211 3.058270 0.000000 14 H 2.420548 3.218443 4.043036 0.000000 15 H 2.666580 2.444643 1.808204 3.900046 0.000000 16 H 1.804368 4.041110 2.195468 3.057775 2.936478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035961 1.233368 0.245199 2 6 0 -1.408832 0.087693 -0.415913 3 6 0 -1.142709 -1.169250 0.114486 4 6 0 1.020422 -1.230573 0.246293 5 6 0 1.406142 -0.082617 -0.421914 6 6 0 1.162031 1.161849 0.112271 7 1 0 0.998614 -1.201290 1.317929 8 1 0 1.224939 -2.196007 -0.175274 9 1 0 -1.223252 -1.331063 1.172530 10 1 0 -1.365334 -2.028759 -0.487343 11 1 0 1.405837 2.032493 -0.464214 12 1 0 -1.617513 0.155859 -1.476022 13 1 0 -0.982015 1.220521 1.319627 14 1 0 1.585827 -0.155469 -1.483761 15 1 0 -1.240715 2.195025 -0.181379 16 1 0 1.207046 1.305871 1.175374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565061 3.6347185 2.3441523 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6841354811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.000341 -0.000411 0.023871 Ang= -2.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724436. 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) = -231.601519518 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002885149 0.001085361 -0.002815559 2 6 -0.001040274 -0.000690016 0.002220971 3 6 -0.007484802 -0.001390147 0.002199651 4 6 0.003490982 0.004456548 -0.005237248 5 6 0.002473025 -0.000701773 -0.003055431 6 6 -0.003667931 -0.002174517 0.001747885 7 1 0.001066415 0.000999589 0.001769438 8 1 0.000292604 0.000859092 -0.001171724 9 1 0.000194316 -0.001524190 0.000097267 10 1 0.000145397 0.002188589 0.001182438 11 1 0.001357193 -0.001403191 -0.002396374 12 1 0.001884207 -0.000874029 0.004673435 13 1 -0.001302004 0.000289924 -0.000701664 14 1 0.001688947 -0.000944488 0.001962206 15 1 -0.002191050 -0.001719440 -0.000359384 16 1 0.000207825 0.001542687 -0.000115907 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484802 RMS 0.002306301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008546365 RMS 0.001589588 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06340 0.00334 0.01202 0.01686 0.01859 Eigenvalues --- 0.02626 0.03538 0.04059 0.05213 0.06193 Eigenvalues --- 0.06454 0.06566 0.06669 0.06943 0.07399 Eigenvalues --- 0.07609 0.08215 0.08283 0.08373 0.08747 Eigenvalues --- 0.09627 0.10334 0.15047 0.15214 0.15449 Eigenvalues --- 0.16193 0.19114 0.30793 0.34431 0.34436 Eigenvalues --- 0.34438 0.34442 0.34449 0.34527 0.34537 Eigenvalues --- 0.34613 0.34702 0.37541 0.39112 0.40821 Eigenvalues --- 0.44870 0.551121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D20 R13 R1 1 0.64058 -0.40519 0.16673 -0.16142 -0.16138 A27 A4 D17 D42 D39 1 -0.15054 -0.14053 0.14042 -0.13948 -0.13911 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05772 -0.16138 0.00505 -0.06340 2 R2 -0.62695 0.64058 0.00236 0.00334 3 R3 0.00369 -0.00843 -0.00046 0.01202 4 R4 0.00498 -0.00142 -0.00130 0.01686 5 R5 -0.05716 0.12239 0.00026 0.01859 6 R6 0.00022 -0.02422 0.00037 0.02626 7 R7 0.50745 -0.40519 -0.00065 0.03538 8 R8 -0.00280 0.00161 -0.00030 0.04059 9 R9 -0.00397 0.00488 -0.00002 0.05213 10 R10 -0.05760 0.13369 0.00061 0.06193 11 R11 -0.00278 0.00089 -0.00008 0.06454 12 R12 -0.00398 0.00443 0.00068 0.06566 13 R13 0.06040 -0.16142 0.00094 0.06669 14 R14 0.00030 -0.01592 -0.00130 0.06943 15 R15 0.00496 -0.00127 0.00252 0.07399 16 R16 0.00374 -0.00842 -0.00069 0.07609 17 A1 0.08500 -0.09344 -0.00126 0.08215 18 A2 -0.03231 0.04112 0.00014 0.08283 19 A3 0.00334 0.04116 0.00130 0.08373 20 A4 -0.00419 -0.14053 -0.00027 0.08747 21 A5 0.03456 0.03841 0.00053 0.09627 22 A6 -0.03051 0.01033 0.00049 0.10334 23 A7 0.01933 0.08655 0.00128 0.15047 24 A8 -0.01711 -0.02239 0.00686 0.15214 25 A9 -0.00067 -0.05467 -0.00259 0.15449 26 A10 -0.11689 0.07922 0.00802 0.16193 27 A11 0.00150 -0.03822 0.00022 0.19114 28 A12 0.05447 -0.03622 -0.00198 0.30793 29 A13 0.04548 0.09188 0.00031 0.34431 30 A14 -0.07530 -0.00275 -0.00023 0.34436 31 A15 0.02369 -0.01500 0.00004 0.34438 32 A16 -0.10500 0.09793 -0.00022 0.34442 33 A17 -0.01601 0.04945 -0.00012 0.34449 34 A18 -0.02860 0.01955 0.00080 0.34527 35 A19 0.01250 -0.02214 -0.00189 0.34537 36 A20 0.03801 -0.05189 -0.00006 0.34613 37 A21 0.02892 -0.01247 0.00351 0.34702 38 A22 -0.01439 0.07355 -0.00290 0.37541 39 A23 0.01512 -0.04796 -0.00424 0.39112 40 A24 0.00071 -0.02242 0.00053 0.40821 41 A25 0.11797 -0.08631 -0.00113 0.44870 42 A26 0.03416 0.04161 0.00247 0.55112 43 A27 -0.00568 -0.15054 0.000001000.00000 44 A28 -0.03924 0.04004 0.000001000.00000 45 A29 -0.00908 0.03875 0.000001000.00000 46 A30 -0.02810 0.01836 0.000001000.00000 47 D1 0.05968 -0.09254 0.000001000.00000 48 D2 0.05487 -0.11293 0.000001000.00000 49 D3 0.02423 0.11610 0.000001000.00000 50 D4 0.01942 0.09570 0.000001000.00000 51 D5 0.16481 -0.09215 0.000001000.00000 52 D6 0.16000 -0.11255 0.000001000.00000 53 D7 0.02940 0.02654 0.000001000.00000 54 D8 0.05443 0.05113 0.000001000.00000 55 D9 0.02695 0.03548 0.000001000.00000 56 D10 0.00663 0.01978 0.000001000.00000 57 D11 0.03166 0.04437 0.000001000.00000 58 D12 0.00417 0.02873 0.000001000.00000 59 D13 -0.02194 0.00273 0.000001000.00000 60 D14 0.00308 0.02732 0.000001000.00000 61 D15 -0.02440 0.01168 0.000001000.00000 62 D16 0.01323 -0.00618 0.000001000.00000 63 D17 -0.00406 0.14042 0.000001000.00000 64 D18 0.15924 -0.03902 0.000001000.00000 65 D19 0.01495 0.02013 0.000001000.00000 66 D20 -0.00234 0.16673 0.000001000.00000 67 D21 0.16096 -0.01270 0.000001000.00000 68 D22 0.03746 -0.00979 0.000001000.00000 69 D23 0.02754 -0.00152 0.000001000.00000 70 D24 0.04951 0.00007 0.000001000.00000 71 D25 0.04134 -0.00978 0.000001000.00000 72 D26 0.03141 -0.00151 0.000001000.00000 73 D27 0.05339 0.00007 0.000001000.00000 74 D28 0.01430 -0.01723 0.000001000.00000 75 D29 0.00437 -0.00896 0.000001000.00000 76 D30 0.02635 -0.00738 0.000001000.00000 77 D31 -0.07062 0.00415 0.000001000.00000 78 D32 -0.07545 -0.00041 0.000001000.00000 79 D33 0.00435 -0.10297 0.000001000.00000 80 D34 -0.00047 -0.10753 0.000001000.00000 81 D35 -0.16351 0.07405 0.000001000.00000 82 D36 -0.16834 0.06949 0.000001000.00000 83 D37 -0.07297 0.08079 0.000001000.00000 84 D38 -0.17982 0.07002 0.000001000.00000 85 D39 -0.01122 -0.13911 0.000001000.00000 86 D40 -0.06529 0.08043 0.000001000.00000 87 D41 -0.17213 0.06965 0.000001000.00000 88 D42 -0.00354 -0.13948 0.000001000.00000 RFO step: Lambda0=4.003515842D-04 Lambda=-2.20723474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05689499 RMS(Int)= 0.00130600 Iteration 2 RMS(Cart)= 0.00162120 RMS(Int)= 0.00038417 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00038417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59703 -0.00119 0.00000 0.01148 0.01171 2.60874 R2 4.16339 -0.00129 0.00000 -0.11086 -0.11088 4.05251 R3 2.03308 -0.00140 0.00000 -0.00288 -0.00288 2.03019 R4 2.02534 0.00157 0.00000 0.00412 0.00412 2.02946 R5 2.62669 -0.00011 0.00000 -0.01493 -0.01514 2.61155 R6 2.04582 -0.00504 0.00000 -0.01273 -0.01273 2.03309 R7 4.09695 -0.00855 0.00000 -0.04402 -0.04403 4.05291 R8 2.02838 0.00014 0.00000 0.00105 0.00105 2.02943 R9 2.02696 0.00153 0.00000 0.00296 0.00296 2.02992 R10 2.61376 0.00306 0.00000 -0.00434 -0.00412 2.60964 R11 2.02627 0.00184 0.00000 0.00409 0.00409 2.03036 R12 2.02792 0.00048 0.00000 0.00131 0.00131 2.02924 R13 2.60044 0.00042 0.00000 0.01080 0.01058 2.61102 R14 2.03978 -0.00263 0.00000 -0.00642 -0.00642 2.03336 R15 2.02633 0.00163 0.00000 0.00361 0.00361 2.02994 R16 2.02911 -0.00035 0.00000 0.00052 0.00052 2.02963 A1 1.78707 -0.00163 0.00000 0.01414 0.01349 1.80056 A2 2.07609 -0.00054 0.00000 -0.00554 -0.00563 2.07047 A3 2.09983 0.00135 0.00000 -0.00599 -0.00604 2.09379 A4 1.58064 0.00050 0.00000 0.01568 0.01553 1.59617 A5 1.76777 -0.00090 0.00000 -0.00617 -0.00547 1.76230 A6 2.00180 0.00016 0.00000 0.00031 0.00023 2.00203 A7 2.11571 0.00434 0.00000 0.01111 0.01022 2.12593 A8 2.06108 -0.00206 0.00000 -0.01091 -0.01050 2.05057 A9 2.05726 -0.00216 0.00000 -0.00756 -0.00743 2.04982 A10 1.81296 -0.00020 0.00000 -0.00490 -0.00638 1.80658 A11 2.09219 -0.00067 0.00000 -0.01228 -0.01246 2.07974 A12 2.06097 0.00107 0.00000 0.02090 0.02134 2.08231 A13 1.58147 0.00037 0.00000 0.00245 0.00309 1.58457 A14 1.79111 -0.00077 0.00000 -0.01760 -0.01711 1.77400 A15 2.00060 -0.00014 0.00000 0.00090 0.00074 2.00134 A16 1.79815 -0.00103 0.00000 0.00193 0.00105 1.79919 A17 1.61050 0.00074 0.00000 -0.01127 -0.01130 1.59921 A18 1.76371 -0.00079 0.00000 -0.00480 -0.00412 1.75958 A19 2.05537 0.00022 0.00000 0.01361 0.01389 2.06926 A20 2.09872 0.00075 0.00000 -0.00384 -0.00395 2.09477 A21 2.00541 -0.00040 0.00000 -0.00241 -0.00254 2.00286 A22 2.11013 0.00377 0.00000 0.01463 0.01428 2.12441 A23 2.05517 -0.00150 0.00000 -0.00462 -0.00442 2.05076 A24 2.06286 -0.00208 0.00000 -0.01230 -0.01227 2.05059 A25 1.80262 -0.00211 0.00000 0.00430 0.00297 1.80560 A26 1.80587 -0.00074 0.00000 -0.02985 -0.02930 1.77658 A27 1.54853 0.00040 0.00000 0.03521 0.03586 1.58439 A28 2.07745 0.00137 0.00000 0.00635 0.00661 2.08405 A29 2.09232 -0.00027 0.00000 -0.01426 -0.01455 2.07777 A30 1.99747 0.00012 0.00000 0.00304 0.00325 2.00073 D1 1.19239 0.00018 0.00000 -0.03443 -0.03522 1.15717 D2 -1.61052 0.00023 0.00000 -0.00828 -0.00882 -1.61934 D3 -0.51186 0.00071 0.00000 -0.05961 -0.05978 -0.57165 D4 2.96841 0.00076 0.00000 -0.03346 -0.03338 2.93502 D5 3.13205 -0.00147 0.00000 -0.03482 -0.03529 3.09676 D6 0.32914 -0.00142 0.00000 -0.00867 -0.00889 0.32025 D7 -0.13581 0.00063 0.00000 0.07730 0.07717 -0.05865 D8 2.04055 0.00088 0.00000 0.07287 0.07286 2.11341 D9 -2.23803 0.00105 0.00000 0.08237 0.08207 -2.15596 D10 1.95604 -0.00002 0.00000 0.07758 0.07758 2.03363 D11 -2.15078 0.00023 0.00000 0.07315 0.07327 -2.07750 D12 -0.14618 0.00039 0.00000 0.08265 0.08249 -0.06369 D13 -2.31406 0.00016 0.00000 0.08078 0.08071 -2.23335 D14 -0.13770 0.00041 0.00000 0.07636 0.07640 -0.06129 D15 1.86690 0.00057 0.00000 0.08585 0.08562 1.95252 D16 -1.06716 -0.00064 0.00000 -0.03274 -0.03287 -1.10003 D17 0.65883 -0.00055 0.00000 -0.03700 -0.03722 0.62161 D18 -3.03528 -0.00008 0.00000 -0.01793 -0.01766 -3.05294 D19 1.73647 -0.00068 0.00000 -0.05948 -0.05984 1.67663 D20 -2.82073 -0.00059 0.00000 -0.06374 -0.06419 -2.88491 D21 -0.23165 -0.00011 0.00000 -0.04467 -0.04463 -0.27628 D22 -0.14777 0.00004 0.00000 0.08624 0.08584 -0.06194 D23 1.93248 0.00030 0.00000 0.09751 0.09724 2.02972 D24 -2.32752 -0.00005 0.00000 0.09170 0.09148 -2.23604 D25 -2.26043 0.00066 0.00000 0.09911 0.09892 -2.16151 D26 -0.18017 0.00092 0.00000 0.11038 0.11033 -0.06984 D27 1.84301 0.00057 0.00000 0.10457 0.10457 1.94758 D28 2.00810 0.00081 0.00000 0.09964 0.09939 2.10749 D29 -2.19483 0.00107 0.00000 0.11091 0.11080 -2.08404 D30 -0.17165 0.00072 0.00000 0.10510 0.10504 -0.06661 D31 1.21049 0.00065 0.00000 -0.04848 -0.04915 1.16134 D32 -1.57455 0.00052 0.00000 -0.03867 -0.03903 -1.61358 D33 -0.52894 0.00029 0.00000 -0.04075 -0.04093 -0.56988 D34 2.96920 0.00016 0.00000 -0.03094 -0.03081 2.93839 D35 -3.13074 -0.00072 0.00000 -0.05492 -0.05542 3.09703 D36 0.36741 -0.00085 0.00000 -0.04511 -0.04530 0.32211 D37 -1.07345 0.00001 0.00000 -0.03108 -0.03090 -1.10435 D38 -3.06092 0.00175 0.00000 -0.00004 0.00029 -3.06062 D39 0.60682 -0.00087 0.00000 0.00920 0.00902 0.61584 D40 1.71006 0.00026 0.00000 -0.03938 -0.03946 1.67060 D41 -0.27740 0.00200 0.00000 -0.00834 -0.00827 -0.28567 D42 -2.89285 -0.00062 0.00000 0.00090 0.00046 -2.89240 Item Value Threshold Converged? Maximum Force 0.008546 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.185710 0.001800 NO RMS Displacement 0.056856 0.001200 NO Predicted change in Energy=-1.118951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957658 -2.069980 -1.314864 2 6 0 0.668308 -0.769271 -1.675668 3 6 0 0.706430 0.265989 -0.760991 4 6 0 -0.822269 -0.255539 0.649990 5 6 0 -1.369109 -1.402381 0.108896 6 6 0 -0.647214 -2.576683 0.014233 7 1 0 -0.101640 -0.353758 1.440830 8 1 0 -1.393923 0.653191 0.672847 9 1 0 1.448526 0.251437 0.015159 10 1 0 0.394892 1.248014 -1.065045 11 1 0 -1.082477 -3.424971 -0.480595 12 1 0 0.090852 -0.619002 -2.570905 13 1 0 1.686292 -2.240381 -0.543990 14 1 0 -2.220111 -1.288848 -0.539715 15 1 0 0.878897 -2.858023 -2.040222 16 1 0 0.053498 -2.822062 0.790341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380488 0.000000 3 C 2.413843 1.381973 0.000000 4 C 3.212629 2.809702 2.144710 0.000000 5 C 2.808314 2.781469 2.801433 1.380965 0.000000 6 C 2.144496 2.802340 3.242547 2.412994 1.381694 7 H 3.414877 3.236979 2.425919 1.074422 2.116634 8 H 4.110546 3.433907 2.572412 1.073825 2.131674 9 H 2.720090 2.123554 1.073931 2.411751 3.268481 10 H 3.374640 2.125336 1.074187 2.585246 3.393292 11 H 2.587307 3.397969 4.111204 3.375089 2.126153 12 H 2.105784 1.075865 2.106640 3.367500 3.150636 13 H 1.074333 2.116873 2.699835 3.414391 3.234808 14 H 3.362921 3.146953 3.321313 2.106439 1.076006 15 H 1.073946 2.130759 3.380182 4.111463 3.433823 16 H 2.411436 3.266978 3.516961 2.715457 2.122186 6 7 8 9 10 6 C 0.000000 7 H 2.697078 0.000000 8 H 3.379857 1.809348 0.000000 9 H 3.519999 2.191304 2.945076 0.000000 10 H 4.108422 3.015233 2.563970 1.808356 0.000000 11 H 1.074198 3.753168 4.249569 4.490849 4.935685 12 H 3.325687 4.025100 3.787474 3.047732 2.417809 13 H 2.422801 3.270407 4.397860 2.564827 3.756077 14 H 2.106984 3.047109 2.434011 4.017369 3.681015 15 H 2.574676 4.398923 4.985487 3.770651 4.247913 16 H 1.074035 2.557290 3.766460 3.463150 4.486037 11 12 13 14 15 11 H 0.000000 12 H 3.690468 0.000000 13 H 3.012201 3.046749 0.000000 14 H 2.420894 3.148805 4.020624 0.000000 15 H 2.569213 2.432252 1.808889 3.783871 0.000000 16 H 1.808098 4.019060 2.187421 3.047801 2.948672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032505 1.230343 0.206099 2 6 0 -1.390556 0.049239 -0.412399 3 6 0 -1.110065 -1.181600 0.149927 4 6 0 1.033361 -1.229980 0.206193 5 6 0 1.389179 -0.048945 -0.414786 6 6 0 1.110680 1.181111 0.149555 7 1 0 1.034890 -1.266458 1.279994 8 1 0 1.226447 -2.169858 -0.275934 9 1 0 -1.155368 -1.291843 1.217223 10 1 0 -1.332628 -2.075287 -0.402946 11 1 0 1.336393 2.076496 -0.399298 12 1 0 -1.576097 0.079773 -1.471703 13 1 0 -1.030562 1.269183 1.279728 14 1 0 1.568667 -0.079671 -1.475272 15 1 0 -1.228209 2.169467 -0.276711 16 1 0 1.155897 1.287200 1.217381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347091 3.7486847 2.3764627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7265799726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000243 0.000177 -0.008526 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602659138 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103694 -0.000050615 0.000186227 2 6 0.000478456 0.000314639 -0.000123399 3 6 -0.000396605 -0.000146476 0.000299523 4 6 0.000230243 -0.000370483 -0.000369441 5 6 -0.000161154 0.000097426 0.000486078 6 6 0.000314939 0.000001164 -0.000024578 7 1 -0.000205684 0.000329151 0.000170789 8 1 -0.000050844 -0.000079670 -0.000460383 9 1 0.000065246 -0.000307935 0.000023759 10 1 0.000194985 0.000039399 0.000301571 11 1 0.000345064 0.000033149 -0.000081773 12 1 -0.000404691 -0.000111661 -0.000192240 13 1 0.000198357 -0.000212934 -0.000213289 14 1 -0.000169695 0.000118695 -0.000152312 15 1 -0.000506203 0.000160585 0.000034530 16 1 -0.000036106 0.000185567 0.000114938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506203 RMS 0.000243979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426069 RMS 0.000157852 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06798 0.00343 0.00996 0.01631 0.01883 Eigenvalues --- 0.02911 0.03270 0.04078 0.05244 0.06156 Eigenvalues --- 0.06432 0.06606 0.06662 0.06906 0.07368 Eigenvalues --- 0.07618 0.08234 0.08290 0.08347 0.08669 Eigenvalues --- 0.09606 0.10302 0.15003 0.15206 0.15438 Eigenvalues --- 0.16371 0.19235 0.30386 0.34431 0.34436 Eigenvalues --- 0.34438 0.34442 0.34451 0.34529 0.34541 Eigenvalues --- 0.34617 0.34730 0.37262 0.39003 0.40835 Eigenvalues --- 0.44703 0.557881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 D39 1 0.65351 -0.41884 -0.15907 -0.15836 -0.13592 A4 D42 A27 R10 D20 1 -0.13591 -0.13589 -0.13573 0.13481 0.13425 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05890 -0.15907 -0.00015 -0.06798 2 R2 -0.61980 0.65351 0.00099 0.00343 3 R3 0.00416 -0.00876 -0.00009 0.00996 4 R4 0.00537 -0.00216 -0.00008 0.01631 5 R5 -0.05577 0.12880 -0.00003 0.01883 6 R6 0.00075 -0.01950 -0.00003 0.02911 7 R7 0.51189 -0.41884 -0.00010 0.03270 8 R8 -0.00238 0.00454 0.00001 0.04078 9 R9 -0.00358 0.00345 -0.00001 0.05244 10 R10 -0.05679 0.13481 -0.00025 0.06156 11 R11 -0.00240 0.00280 0.00002 0.06432 12 R12 -0.00356 0.00394 -0.00010 0.06606 13 R13 0.06053 -0.15836 -0.00015 0.06662 14 R14 0.00074 -0.01203 0.00020 0.06906 15 R15 0.00536 -0.00236 0.00019 0.07368 16 R16 0.00418 -0.00800 -0.00011 0.07618 17 A1 0.07900 -0.09816 -0.00005 0.08234 18 A2 -0.03592 0.04703 -0.00003 0.08290 19 A3 0.00585 0.04053 -0.00014 0.08347 20 A4 0.00024 -0.13591 -0.00004 0.08669 21 A5 0.03542 0.02338 -0.00003 0.09606 22 A6 -0.03175 0.01792 0.00034 0.10302 23 A7 0.01572 0.06827 0.00007 0.15003 24 A8 -0.01421 -0.01673 -0.00020 0.15206 25 A9 0.00160 -0.04220 -0.00007 0.15438 26 A10 -0.12300 0.08288 0.00005 0.16371 27 A11 -0.00076 -0.03713 0.00005 0.19235 28 A12 0.05522 -0.03495 -0.00019 0.30386 29 A13 0.05161 0.07974 -0.00001 0.34431 30 A14 -0.07471 0.00632 0.00002 0.34436 31 A15 0.02282 -0.01443 -0.00001 0.34438 32 A16 -0.10927 0.09192 0.00003 0.34442 33 A17 -0.01242 0.05516 0.00003 0.34451 34 A18 -0.02731 0.02181 -0.00013 0.34529 35 A19 0.01293 -0.02462 0.00006 0.34541 36 A20 0.03635 -0.04741 0.00001 0.34617 37 A21 0.02789 -0.01310 -0.00009 0.34730 38 A22 -0.00991 0.06185 0.00046 0.37262 39 A23 0.01353 -0.04184 0.00043 0.39003 40 A24 -0.00082 -0.01692 -0.00033 0.40835 41 A25 0.11317 -0.09597 0.00045 0.44703 42 A26 0.03563 0.02054 -0.00006 0.55788 43 A27 -0.00185 -0.13573 0.000001000.00000 44 A28 -0.03790 0.03958 0.000001000.00000 45 A29 -0.01062 0.04555 0.000001000.00000 46 A30 -0.02935 0.02260 0.000001000.00000 47 D1 0.06833 -0.07614 0.000001000.00000 48 D2 0.05867 -0.09543 0.000001000.00000 49 D3 0.03307 0.12752 0.000001000.00000 50 D4 0.02341 0.10823 0.000001000.00000 51 D5 0.17127 -0.09731 0.000001000.00000 52 D6 0.16161 -0.11661 0.000001000.00000 53 D7 0.03393 0.01526 0.000001000.00000 54 D8 0.05453 0.02804 0.000001000.00000 55 D9 0.02798 0.02138 0.000001000.00000 56 D10 0.00957 0.00946 0.000001000.00000 57 D11 0.03017 0.02223 0.000001000.00000 58 D12 0.00362 0.01557 0.000001000.00000 59 D13 -0.01867 -0.00018 0.000001000.00000 60 D14 0.00193 0.01260 0.000001000.00000 61 D15 -0.02462 0.00594 0.000001000.00000 62 D16 0.00093 -0.02270 0.000001000.00000 63 D17 -0.01175 0.10992 0.000001000.00000 64 D18 0.15347 -0.07177 0.000001000.00000 65 D19 0.00744 0.00163 0.000001000.00000 66 D20 -0.00524 0.13425 0.000001000.00000 67 D21 0.15998 -0.04744 0.000001000.00000 68 D22 0.03478 -0.00170 0.000001000.00000 69 D23 0.02654 0.00364 0.000001000.00000 70 D24 0.04899 0.00532 0.000001000.00000 71 D25 0.04002 0.00114 0.000001000.00000 72 D26 0.03179 0.00648 0.000001000.00000 73 D27 0.05423 0.00816 0.000001000.00000 74 D28 0.01292 -0.00347 0.000001000.00000 75 D29 0.00468 0.00188 0.000001000.00000 76 D30 0.02713 0.00356 0.000001000.00000 77 D31 -0.06332 0.01946 0.000001000.00000 78 D32 -0.07194 0.01444 0.000001000.00000 79 D33 0.01156 -0.09201 0.000001000.00000 80 D34 0.00294 -0.09702 0.000001000.00000 81 D35 -0.15759 0.08941 0.000001000.00000 82 D36 -0.16621 0.08439 0.000001000.00000 83 D37 -0.08067 0.06803 0.000001000.00000 84 D38 -0.18647 0.09084 0.000001000.00000 85 D39 -0.01869 -0.13592 0.000001000.00000 86 D40 -0.06918 0.06806 0.000001000.00000 87 D41 -0.17498 0.09088 0.000001000.00000 88 D42 -0.00720 -0.13589 0.000001000.00000 RFO step: Lambda0=3.390453110D-07 Lambda=-2.74516522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03435247 RMS(Int)= 0.00047876 Iteration 2 RMS(Cart)= 0.00062520 RMS(Int)= 0.00014059 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60874 -0.00005 0.00000 0.00188 0.00189 2.61064 R2 4.05251 -0.00020 0.00000 -0.01180 -0.01178 4.04073 R3 2.03019 0.00002 0.00000 -0.00003 -0.00003 2.03017 R4 2.02946 -0.00010 0.00000 -0.00039 -0.00039 2.02907 R5 2.61155 0.00004 0.00000 0.00059 0.00057 2.61212 R6 2.03309 0.00036 0.00000 0.00220 0.00220 2.03529 R7 4.05291 -0.00028 0.00000 -0.01481 -0.01482 4.03809 R8 2.02943 0.00007 0.00000 0.00113 0.00113 2.03057 R9 2.02992 -0.00011 0.00000 -0.00090 -0.00090 2.02902 R10 2.60964 -0.00043 0.00000 0.00077 0.00078 2.61043 R11 2.03036 -0.00004 0.00000 -0.00025 -0.00025 2.03011 R12 2.02924 -0.00005 0.00000 0.00005 0.00005 2.02929 R13 2.61102 0.00016 0.00000 0.00026 0.00025 2.61127 R14 2.03336 0.00024 0.00000 0.00157 0.00157 2.03492 R15 2.02994 -0.00013 0.00000 -0.00090 -0.00090 2.02904 R16 2.02963 0.00002 0.00000 0.00052 0.00052 2.03015 A1 1.80056 -0.00002 0.00000 0.00438 0.00396 1.80452 A2 2.07047 0.00000 0.00000 0.00294 0.00298 2.07344 A3 2.09379 0.00002 0.00000 -0.00485 -0.00480 2.08900 A4 1.59617 0.00015 0.00000 0.00170 0.00175 1.59792 A5 1.76230 -0.00020 0.00000 -0.00158 -0.00133 1.76097 A6 2.00203 0.00002 0.00000 -0.00018 -0.00021 2.00181 A7 2.12593 -0.00022 0.00000 -0.00532 -0.00559 2.12034 A8 2.05057 0.00005 0.00000 -0.00041 -0.00032 2.05025 A9 2.04982 0.00011 0.00000 0.00156 0.00162 2.05145 A10 1.80658 0.00001 0.00000 -0.00029 -0.00082 1.80576 A11 2.07974 -0.00002 0.00000 -0.00455 -0.00454 2.07519 A12 2.08231 0.00005 0.00000 0.00473 0.00481 2.08712 A13 1.58457 0.00014 0.00000 0.01142 0.01158 1.59615 A14 1.77400 -0.00018 0.00000 -0.01100 -0.01074 1.76325 A15 2.00134 -0.00001 0.00000 -0.00029 -0.00029 2.00105 A16 1.79919 0.00011 0.00000 0.00568 0.00519 1.80438 A17 1.59921 0.00005 0.00000 0.00016 0.00024 1.59944 A18 1.75958 -0.00017 0.00000 0.00114 0.00141 1.76099 A19 2.06926 0.00003 0.00000 0.00496 0.00499 2.07425 A20 2.09477 -0.00003 0.00000 -0.00694 -0.00687 2.08790 A21 2.00286 0.00000 0.00000 -0.00136 -0.00140 2.00147 A22 2.12441 -0.00023 0.00000 -0.00188 -0.00217 2.12224 A23 2.05076 0.00004 0.00000 -0.00129 -0.00119 2.04956 A24 2.05059 0.00014 0.00000 -0.00031 -0.00022 2.05036 A25 1.80560 0.00006 0.00000 -0.00048 -0.00096 1.80463 A26 1.77658 -0.00031 0.00000 -0.01516 -0.01493 1.76165 A27 1.58439 0.00012 0.00000 0.01314 0.01327 1.59766 A28 2.08405 0.00004 0.00000 0.00268 0.00273 2.08678 A29 2.07777 0.00001 0.00000 -0.00200 -0.00201 2.07575 A30 2.00073 0.00002 0.00000 0.00080 0.00083 2.00156 D1 1.15717 -0.00005 0.00000 -0.02312 -0.02331 1.13386 D2 -1.61934 0.00009 0.00000 -0.01064 -0.01072 -1.63006 D3 -0.57165 -0.00021 0.00000 -0.02868 -0.02871 -0.60036 D4 2.93502 -0.00008 0.00000 -0.01620 -0.01612 2.91891 D5 3.09676 -0.00030 0.00000 -0.02429 -0.02446 3.07230 D6 0.32025 -0.00017 0.00000 -0.01181 -0.01187 0.30838 D7 -0.05865 0.00016 0.00000 0.05112 0.05108 -0.00757 D8 2.11341 0.00009 0.00000 0.04732 0.04734 2.16075 D9 -2.15596 0.00010 0.00000 0.04954 0.04951 -2.10645 D10 2.03363 0.00020 0.00000 0.05538 0.05534 2.08897 D11 -2.07750 0.00014 0.00000 0.05158 0.05160 -2.02590 D12 -0.06369 0.00015 0.00000 0.05380 0.05377 -0.00992 D13 -2.23335 0.00023 0.00000 0.05539 0.05536 -2.17799 D14 -0.06129 0.00016 0.00000 0.05159 0.05161 -0.00968 D15 1.95252 0.00018 0.00000 0.05380 0.05379 2.00631 D16 -1.10003 -0.00019 0.00000 -0.02816 -0.02802 -1.12805 D17 0.62161 -0.00003 0.00000 -0.01622 -0.01623 0.60538 D18 -3.05294 0.00001 0.00000 -0.01655 -0.01638 -3.06932 D19 1.67663 -0.00034 0.00000 -0.04102 -0.04101 1.63562 D20 -2.88491 -0.00018 0.00000 -0.02908 -0.02921 -2.91413 D21 -0.27628 -0.00014 0.00000 -0.02942 -0.02937 -0.30565 D22 -0.06194 0.00016 0.00000 0.05632 0.05631 -0.00563 D23 2.02972 0.00023 0.00000 0.06247 0.06244 2.09217 D24 -2.23604 0.00022 0.00000 0.06125 0.06124 -2.17480 D25 -2.16151 0.00014 0.00000 0.05783 0.05783 -2.10368 D26 -0.06984 0.00021 0.00000 0.06398 0.06396 -0.00588 D27 1.94758 0.00020 0.00000 0.06276 0.06275 2.01033 D28 2.10749 0.00015 0.00000 0.05670 0.05671 2.16419 D29 -2.08404 0.00021 0.00000 0.06284 0.06284 -2.02120 D30 -0.06661 0.00021 0.00000 0.06162 0.06163 -0.00498 D31 1.16134 -0.00007 0.00000 -0.02765 -0.02782 1.13352 D32 -1.61358 0.00004 0.00000 -0.01690 -0.01695 -1.63053 D33 -0.56988 -0.00021 0.00000 -0.03279 -0.03281 -0.60269 D34 2.93839 -0.00009 0.00000 -0.02204 -0.02194 2.91645 D35 3.09703 -0.00021 0.00000 -0.02548 -0.02565 3.07138 D36 0.32211 -0.00010 0.00000 -0.01472 -0.01478 0.30733 D37 -1.10435 -0.00012 0.00000 -0.02301 -0.02287 -1.12722 D38 -3.06062 0.00020 0.00000 -0.00507 -0.00491 -3.06553 D39 0.61584 0.00006 0.00000 -0.00832 -0.00832 0.60752 D40 1.67060 -0.00026 0.00000 -0.03396 -0.03394 1.63666 D41 -0.28567 0.00007 0.00000 -0.01602 -0.01598 -0.30165 D42 -2.89240 -0.00007 0.00000 -0.01927 -0.01938 -2.91178 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.105478 0.001800 NO RMS Displacement 0.034335 0.001200 NO Predicted change in Energy=-1.465977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942654 -2.072476 -1.333349 2 6 0 0.664890 -0.762903 -1.674496 3 6 0 0.720740 0.254014 -0.739914 4 6 0 -0.838552 -0.245895 0.633003 5 6 0 -1.367351 -1.408495 0.106750 6 6 0 -0.625691 -2.571994 0.031547 7 1 0 -0.141333 -0.315790 1.447312 8 1 0 -1.420190 0.656660 0.617030 9 1 0 1.459644 0.203807 0.038618 10 1 0 0.434492 1.249638 -1.022141 11 1 0 -1.044396 -3.437128 -0.447103 12 1 0 0.073613 -0.594576 -2.558831 13 1 0 1.692219 -2.265374 -0.588295 14 1 0 -2.212547 -1.314482 -0.553840 15 1 0 0.828612 -2.848682 -2.066433 16 1 0 0.081806 -2.788594 0.810440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381490 0.000000 3 C 2.411217 1.382275 0.000000 4 C 3.221122 2.802175 2.136867 0.000000 5 C 2.801941 2.778422 2.800161 1.381379 0.000000 6 C 2.138262 2.801605 3.224027 2.412010 1.381826 7 H 3.463098 3.255087 2.419050 1.074290 2.119960 8 H 4.103071 3.407904 2.566515 1.073854 2.127920 9 H 2.707589 2.121538 1.074529 2.416036 3.255159 10 H 3.375133 2.128138 1.073712 2.568416 3.403925 11 H 2.568282 3.402886 4.101948 3.375347 2.127535 12 H 2.107422 1.077029 2.108871 3.337877 3.137541 13 H 1.074319 2.119588 2.704454 3.460442 3.252429 14 H 3.337287 3.136838 3.331513 2.106736 1.076836 15 H 1.073738 2.128589 3.376094 4.103765 3.408682 16 H 2.418618 3.258576 3.474090 2.709955 2.121299 6 7 8 9 10 6 C 0.000000 7 H 2.707295 0.000000 8 H 3.376126 1.808453 0.000000 9 H 3.471851 2.194887 2.972050 0.000000 10 H 4.103549 2.979990 2.545260 1.808289 0.000000 11 H 1.073721 3.761261 4.246493 4.445509 4.948086 12 H 3.333057 4.021580 3.726007 3.050449 2.427503 13 H 2.418869 3.362512 4.436009 2.558118 3.758378 14 H 2.107636 3.048266 2.425730 4.017611 3.714947 15 H 2.567698 4.438777 4.954342 3.761268 4.247599 16 H 1.074310 2.563232 3.763399 3.383580 4.448602 11 12 13 14 15 11 H 0.000000 12 H 3.713414 0.000000 13 H 2.980269 3.048682 0.000000 14 H 2.425201 3.124865 4.019027 0.000000 15 H 2.544928 2.427648 1.808579 3.726977 0.000000 16 H 1.808408 4.020668 2.196281 3.049315 2.972832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066859 1.206559 0.182176 2 6 0 -1.389489 0.003394 -0.415169 3 6 0 -1.070517 -1.204648 0.176079 4 6 0 1.066341 -1.206963 0.181586 5 6 0 1.388925 -0.003341 -0.414605 6 6 0 1.071393 1.205035 0.175688 7 1 0 1.094273 -1.278522 1.253126 8 1 0 1.269692 -2.126410 -0.334581 9 1 0 -1.100603 -1.282472 1.247363 10 1 0 -1.275538 -2.120545 -0.345415 11 1 0 1.274134 2.120059 -0.348244 12 1 0 -1.562842 0.007163 -1.478149 13 1 0 -1.092694 1.275624 1.253961 14 1 0 1.561992 -0.006832 -1.477436 15 1 0 -1.270731 2.127029 -0.331715 16 1 0 1.103556 1.284685 1.246558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362716 3.7634610 2.3835126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8932718519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.000019 0.000147 -0.014101 Ang= 1.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602793638 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090885 0.000145278 -0.000313152 2 6 -0.000081708 -0.000040851 0.000558797 3 6 -0.000107618 -0.000097663 -0.000308116 4 6 -0.000143498 0.000376007 0.000011825 5 6 0.000262698 -0.000431915 -0.000201873 6 6 -0.000533016 0.000156653 -0.000047916 7 1 0.000084855 0.000003584 -0.000056372 8 1 -0.000104108 0.000036765 0.000115932 9 1 -0.000089006 -0.000122265 -0.000226052 10 1 0.000026976 0.000223380 -0.000051307 11 1 -0.000120688 -0.000242321 0.000103609 12 1 0.000408047 0.000063650 0.000398320 13 1 -0.000063158 -0.000049948 0.000017506 14 1 0.000257138 -0.000115948 0.000239854 15 1 0.000037537 -0.000073313 -0.000148680 16 1 0.000074663 0.000168906 -0.000092375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558797 RMS 0.000210423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541122 RMS 0.000151693 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06799 0.00337 0.01059 0.01797 0.01868 Eigenvalues --- 0.02510 0.03514 0.04091 0.05268 0.05924 Eigenvalues --- 0.06425 0.06556 0.06634 0.06755 0.07264 Eigenvalues --- 0.07610 0.08236 0.08301 0.08315 0.08620 Eigenvalues --- 0.09607 0.10167 0.14941 0.15098 0.15466 Eigenvalues --- 0.16112 0.19242 0.29600 0.34431 0.34436 Eigenvalues --- 0.34438 0.34442 0.34453 0.34538 0.34551 Eigenvalues --- 0.34621 0.34744 0.36702 0.38902 0.40850 Eigenvalues --- 0.44532 0.555001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 A27 1 0.63599 -0.43117 -0.16265 -0.16199 -0.14059 R10 D42 A4 D3 D20 1 0.13676 -0.13435 -0.13430 0.13219 0.13181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05941 -0.16199 0.00036 -0.06799 2 R2 -0.61807 0.63599 0.00004 0.00337 3 R3 0.00426 -0.00775 -0.00011 0.01059 4 R4 0.00548 -0.00229 -0.00007 0.01797 5 R5 -0.05537 0.12660 0.00005 0.01868 6 R6 0.00077 -0.01887 -0.00008 0.02510 7 R7 0.51311 -0.43117 -0.00005 0.03514 8 R8 -0.00231 0.00321 0.00002 0.04091 9 R9 -0.00345 0.00394 -0.00003 0.05268 10 R10 -0.05672 0.13676 0.00031 0.05924 11 R11 -0.00230 0.00275 -0.00002 0.06425 12 R12 -0.00346 0.00400 0.00018 0.06556 13 R13 0.06038 -0.16265 0.00004 0.06634 14 R14 0.00078 -0.01168 -0.00007 0.06755 15 R15 0.00548 -0.00183 0.00003 0.07264 16 R16 0.00426 -0.00787 -0.00012 0.07610 17 A1 0.07700 -0.09853 -0.00001 0.08236 18 A2 -0.03729 0.04839 0.00003 0.08301 19 A3 0.00723 0.04455 0.00008 0.08315 20 A4 0.00161 -0.13430 0.00004 0.08620 21 A5 0.03570 0.01792 0.00004 0.09607 22 A6 -0.03202 0.01558 -0.00019 0.10167 23 A7 0.01294 0.06858 0.00013 0.14941 24 A8 -0.01250 -0.01417 -0.00021 0.15098 25 A9 0.00318 -0.04995 -0.00019 0.15466 26 A10 -0.12518 0.08100 -0.00015 0.16112 27 A11 -0.00103 -0.03831 -0.00004 0.19242 28 A12 0.05552 -0.03609 0.00038 0.29600 29 A13 0.05298 0.09752 0.00002 0.34431 30 A14 -0.07415 -0.00812 -0.00004 0.34436 31 A15 0.02313 -0.01223 0.00002 0.34438 32 A16 -0.11052 0.09788 -0.00005 0.34442 33 A17 -0.01201 0.06246 -0.00008 0.34453 34 A18 -0.02681 0.00960 0.00024 0.34538 35 A19 0.01429 -0.02389 -0.00026 0.34551 36 A20 0.03607 -0.05050 0.00004 0.34621 37 A21 0.02809 -0.01228 0.00006 0.34744 38 A22 -0.00690 0.06084 -0.00075 0.36702 39 A23 0.01235 -0.04622 0.00055 0.38902 40 A24 -0.00217 -0.01612 0.00047 0.40850 41 A25 0.11152 -0.08907 -0.00032 0.44532 42 A26 0.03648 0.01665 -0.00028 0.55500 43 A27 -0.00113 -0.14059 0.000001000.00000 44 A28 -0.03722 0.03855 0.000001000.00000 45 A29 -0.01051 0.04952 0.000001000.00000 46 A30 -0.02956 0.01968 0.000001000.00000 47 D1 0.07149 -0.07012 0.000001000.00000 48 D2 0.06030 -0.07185 0.000001000.00000 49 D3 0.03603 0.13219 0.000001000.00000 50 D4 0.02484 0.13046 0.000001000.00000 51 D5 0.17349 -0.09590 0.000001000.00000 52 D6 0.16230 -0.09763 0.000001000.00000 53 D7 0.03521 0.00778 0.000001000.00000 54 D8 0.05366 0.02198 0.000001000.00000 55 D9 0.02753 0.01230 0.000001000.00000 56 D10 0.00988 0.00241 0.000001000.00000 57 D11 0.02833 0.01662 0.000001000.00000 58 D12 0.00220 0.00694 0.000001000.00000 59 D13 -0.01823 -0.00981 0.000001000.00000 60 D14 0.00021 0.00440 0.000001000.00000 61 D15 -0.02591 -0.00528 0.000001000.00000 62 D16 -0.00108 -0.02911 0.000001000.00000 63 D17 -0.01333 0.12266 0.000001000.00000 64 D18 0.15261 -0.05863 0.000001000.00000 65 D19 0.00688 -0.01996 0.000001000.00000 66 D20 -0.00538 0.13181 0.000001000.00000 67 D21 0.16056 -0.04948 0.000001000.00000 68 D22 0.03123 0.00976 0.000001000.00000 69 D23 0.02365 0.01989 0.000001000.00000 70 D24 0.04642 0.02266 0.000001000.00000 71 D25 0.03797 0.00756 0.000001000.00000 72 D26 0.03038 0.01769 0.000001000.00000 73 D27 0.05316 0.02046 0.000001000.00000 74 D28 0.01113 -0.00114 0.000001000.00000 75 D29 0.00354 0.00899 0.000001000.00000 76 D30 0.02632 0.01177 0.000001000.00000 77 D31 -0.06214 0.00131 0.000001000.00000 78 D32 -0.07157 0.01019 0.000001000.00000 79 D33 0.01349 -0.12355 0.000001000.00000 80 D34 0.00406 -0.11467 0.000001000.00000 81 D35 -0.15586 0.05793 0.000001000.00000 82 D36 -0.16529 0.06681 0.000001000.00000 83 D37 -0.08208 0.08497 0.000001000.00000 84 D38 -0.18782 0.10831 0.000001000.00000 85 D39 -0.02005 -0.11927 0.000001000.00000 86 D40 -0.06965 0.06989 0.000001000.00000 87 D41 -0.17540 0.09323 0.000001000.00000 88 D42 -0.00762 -0.13435 0.000001000.00000 RFO step: Lambda0=1.889996379D-06 Lambda=-1.02496911D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213217 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00009 0.00000 0.00108 0.00108 2.61172 R2 4.04073 0.00019 0.00000 -0.00502 -0.00502 4.03571 R3 2.03017 -0.00002 0.00000 -0.00004 -0.00004 2.03013 R4 2.02907 0.00015 0.00000 0.00043 0.00043 2.02950 R5 2.61212 -0.00038 0.00000 -0.00186 -0.00187 2.61025 R6 2.03529 -0.00054 0.00000 -0.00110 -0.00110 2.03419 R7 4.03809 0.00003 0.00000 0.00082 0.00082 4.03892 R8 2.03057 -0.00022 0.00000 -0.00061 -0.00061 2.02995 R9 2.02902 0.00021 0.00000 0.00056 0.00056 2.02958 R10 2.61043 0.00031 0.00000 -0.00032 -0.00032 2.61011 R11 2.03011 0.00001 0.00000 -0.00002 -0.00002 2.03010 R12 2.02929 0.00009 0.00000 0.00021 0.00021 2.02950 R13 2.61127 -0.00032 0.00000 0.00039 0.00039 2.61166 R14 2.03492 -0.00036 0.00000 -0.00076 -0.00076 2.03416 R15 2.02904 0.00020 0.00000 0.00049 0.00049 2.02953 R16 2.03015 -0.00005 0.00000 -0.00007 -0.00007 2.03008 A1 1.80452 -0.00009 0.00000 0.00093 0.00093 1.80545 A2 2.07344 -0.00002 0.00000 0.00012 0.00012 2.07356 A3 2.08900 0.00004 0.00000 -0.00112 -0.00112 2.08787 A4 1.59792 -0.00005 0.00000 -0.00022 -0.00022 1.59770 A5 1.76097 0.00012 0.00000 0.00174 0.00174 1.76271 A6 2.00181 -0.00001 0.00000 -0.00024 -0.00024 2.00157 A7 2.12034 0.00050 0.00000 0.00158 0.00158 2.12192 A8 2.05025 -0.00013 0.00000 -0.00002 -0.00001 2.05023 A9 2.05145 -0.00033 0.00000 -0.00104 -0.00104 2.05041 A10 1.80576 -0.00003 0.00000 -0.00032 -0.00032 1.80543 A11 2.07519 -0.00011 0.00000 -0.00092 -0.00092 2.07427 A12 2.08712 0.00004 0.00000 0.00069 0.00069 2.08782 A13 1.59615 -0.00002 0.00000 -0.00130 -0.00130 1.59485 A14 1.76325 0.00012 0.00000 0.00156 0.00156 1.76481 A15 2.00105 0.00003 0.00000 0.00020 0.00020 2.00125 A16 1.80438 -0.00009 0.00000 -0.00050 -0.00050 1.80388 A17 1.59944 -0.00009 0.00000 -0.00211 -0.00211 1.59733 A18 1.76099 0.00017 0.00000 0.00209 0.00209 1.76308 A19 2.07425 -0.00001 0.00000 -0.00061 -0.00061 2.07364 A20 2.08790 0.00002 0.00000 0.00092 0.00091 2.08881 A21 2.00147 -0.00001 0.00000 -0.00012 -0.00012 2.00135 A22 2.12224 0.00039 0.00000 0.00017 0.00017 2.12242 A23 2.04956 -0.00011 0.00000 0.00075 0.00075 2.05031 A24 2.05036 -0.00025 0.00000 -0.00036 -0.00036 2.05000 A25 1.80463 -0.00006 0.00000 0.00022 0.00022 1.80485 A26 1.76165 0.00023 0.00000 0.00185 0.00185 1.76349 A27 1.59766 -0.00017 0.00000 0.00005 0.00005 1.59772 A28 2.08678 -0.00002 0.00000 0.00081 0.00081 2.08759 A29 2.07575 0.00001 0.00000 -0.00184 -0.00184 2.07391 A30 2.00156 0.00001 0.00000 -0.00013 -0.00013 2.00143 D1 1.13386 -0.00006 0.00000 -0.00245 -0.00245 1.13141 D2 -1.63006 -0.00009 0.00000 -0.00378 -0.00378 -1.63385 D3 -0.60036 0.00006 0.00000 -0.00279 -0.00279 -0.60315 D4 2.91891 0.00003 0.00000 -0.00412 -0.00412 2.91479 D5 3.07230 0.00004 0.00000 -0.00016 -0.00016 3.07214 D6 0.30838 0.00001 0.00000 -0.00149 -0.00150 0.30689 D7 -0.00757 0.00006 0.00000 0.00329 0.00329 -0.00427 D8 2.16075 0.00011 0.00000 0.00505 0.00505 2.16580 D9 -2.10645 0.00011 0.00000 0.00515 0.00516 -2.10130 D10 2.08897 0.00001 0.00000 0.00351 0.00351 2.09248 D11 -2.02590 0.00006 0.00000 0.00527 0.00527 -2.02064 D12 -0.00992 0.00006 0.00000 0.00538 0.00538 -0.00454 D13 -2.17799 0.00000 0.00000 0.00343 0.00343 -2.17457 D14 -0.00968 0.00005 0.00000 0.00518 0.00518 -0.00450 D15 2.00631 0.00005 0.00000 0.00529 0.00529 2.01160 D16 -1.12805 0.00010 0.00000 0.00113 0.00113 -1.12692 D17 0.60538 0.00001 0.00000 -0.00091 -0.00091 0.60447 D18 -3.06932 -0.00005 0.00000 -0.00091 -0.00091 -3.07023 D19 1.63562 0.00017 0.00000 0.00268 0.00268 1.63830 D20 -2.91413 0.00009 0.00000 0.00063 0.00063 -2.91350 D21 -0.30565 0.00002 0.00000 0.00063 0.00063 -0.30502 D22 -0.00563 -0.00002 0.00000 0.00099 0.00099 -0.00464 D23 2.09217 -0.00007 0.00000 -0.00035 -0.00035 2.09182 D24 -2.17480 -0.00008 0.00000 -0.00069 -0.00069 -2.17549 D25 -2.10368 0.00011 0.00000 0.00239 0.00239 -2.10129 D26 -0.00588 0.00005 0.00000 0.00105 0.00105 -0.00484 D27 2.01033 0.00005 0.00000 0.00070 0.00070 2.01104 D28 2.16419 0.00007 0.00000 0.00229 0.00229 2.16648 D29 -2.02120 0.00002 0.00000 0.00095 0.00095 -2.02025 D30 -0.00498 0.00001 0.00000 0.00060 0.00060 -0.00438 D31 1.13352 -0.00010 0.00000 -0.00065 -0.00065 1.13287 D32 -1.63053 -0.00012 0.00000 -0.00225 -0.00225 -1.63278 D33 -0.60269 0.00006 0.00000 0.00237 0.00237 -0.60032 D34 2.91645 0.00005 0.00000 0.00076 0.00076 2.91721 D35 3.07138 0.00005 0.00000 0.00203 0.00203 3.07341 D36 0.30733 0.00004 0.00000 0.00042 0.00042 0.30775 D37 -1.12722 0.00016 0.00000 -0.00167 -0.00167 -1.12889 D38 -3.06553 -0.00008 0.00000 -0.00450 -0.00450 -3.07004 D39 0.60752 -0.00008 0.00000 -0.00208 -0.00208 0.60544 D40 1.63666 0.00020 0.00000 0.00017 0.00017 1.63683 D41 -0.30165 -0.00004 0.00000 -0.00267 -0.00267 -0.30432 D42 -2.91178 -0.00004 0.00000 -0.00025 -0.00025 -2.91203 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.006864 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-4.179861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940796 -2.073252 -1.333410 2 6 0 0.665253 -0.762319 -1.673445 3 6 0 0.720881 0.254104 -0.739772 4 6 0 -0.839872 -0.245535 0.632261 5 6 0 -1.367099 -1.408613 0.105936 6 6 0 -0.624335 -2.571696 0.031405 7 1 0 -0.141547 -0.315345 1.445617 8 1 0 -1.422421 0.656589 0.617810 9 1 0 1.458174 0.202039 0.039719 10 1 0 0.437032 1.250638 -1.022337 11 1 0 -1.042984 -3.439150 -0.443661 12 1 0 0.076659 -0.592119 -2.558503 13 1 0 1.690988 -2.268377 -0.589597 14 1 0 -2.212560 -1.316504 -0.553925 15 1 0 0.825965 -2.847766 -2.068492 16 1 0 0.083680 -2.784962 0.810694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382060 0.000000 3 C 2.411919 1.381287 0.000000 4 C 3.221054 2.801562 2.137303 0.000000 5 C 2.799972 2.777472 2.799913 1.381209 0.000000 6 C 2.135604 2.800607 3.223270 2.412159 1.382033 7 H 3.461891 3.252577 2.417432 1.074280 2.119423 8 H 4.104154 3.409037 2.568806 1.073964 2.128411 9 H 2.707418 2.119821 1.074206 2.415045 3.252807 10 H 3.376209 2.127915 1.074008 2.570353 3.405805 11 H 2.567628 3.405270 4.103538 3.376098 2.128424 12 H 2.107448 1.076447 2.106869 3.337833 3.138525 13 H 1.074300 2.120157 2.706764 3.462670 3.251901 14 H 3.335253 3.137237 3.332630 2.106724 1.076431 15 H 1.073966 2.128610 3.376113 4.103741 3.407174 16 H 2.416270 3.255803 3.470719 2.708039 2.120325 6 7 8 9 10 6 C 0.000000 7 H 2.706326 0.000000 8 H 3.376779 1.808468 0.000000 9 H 3.468504 2.191652 2.972983 0.000000 10 H 4.104524 2.979573 2.549616 1.808384 0.000000 11 H 1.073979 3.760334 4.248031 4.443838 4.951709 12 H 3.334328 4.019601 3.727664 3.047954 2.425990 13 H 2.416272 3.363720 4.439209 2.559921 3.760736 14 H 2.107267 3.047881 2.427011 4.016549 3.718866 15 H 2.566935 4.438265 4.954994 3.761057 4.247661 16 H 1.074271 2.559855 3.761623 3.377248 4.446451 11 12 13 14 15 11 H 0.000000 12 H 3.719105 0.000000 13 H 2.977686 3.048358 0.000000 14 H 2.426044 3.127873 4.018087 0.000000 15 H 2.546131 2.426832 1.808614 3.724420 0.000000 16 H 1.808519 4.019962 2.193426 3.048158 2.973994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064468 1.208049 0.180822 2 6 0 -1.389245 0.003619 -0.414123 3 6 0 -1.071511 -1.203855 0.176643 4 6 0 1.065785 -1.207984 0.180517 5 6 0 1.388216 -0.004116 -0.414863 6 6 0 1.071128 1.204166 0.176345 7 1 0 1.092207 -1.279071 1.252117 8 1 0 1.270179 -2.127746 -0.334903 9 1 0 -1.099440 -1.280019 1.247782 10 1 0 -1.279412 -2.120282 -0.343388 11 1 0 1.277377 2.120267 -0.344857 12 1 0 -1.565446 0.005910 -1.476048 13 1 0 -1.090993 1.279884 1.252389 14 1 0 1.562402 -0.006341 -1.477105 15 1 0 -1.268727 2.127358 -0.335466 16 1 0 1.102427 1.280759 1.247425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361575 3.7663403 2.3840773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9252193481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000050 0.000371 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799090 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170860 0.000041314 -0.000161417 2 6 0.000082631 -0.000169732 0.000205478 3 6 0.000388426 0.000280626 -0.000403366 4 6 -0.000502586 -0.000079691 0.000272376 5 6 0.000062056 -0.000094762 0.000150593 6 6 -0.000048734 0.000091091 -0.000202465 7 1 0.000047569 0.000035644 -0.000030955 8 1 -0.000019755 -0.000031331 -0.000050155 9 1 0.000012621 -0.000023438 0.000039757 10 1 -0.000016583 -0.000024859 0.000031591 11 1 -0.000051897 -0.000013621 0.000099920 12 1 0.000086297 -0.000016420 0.000033910 13 1 0.000009356 -0.000012098 -0.000026815 14 1 0.000013649 -0.000006794 0.000076965 15 1 0.000086416 0.000021212 -0.000029439 16 1 0.000021395 0.000002860 -0.000005979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502586 RMS 0.000144203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473569 RMS 0.000075360 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06680 0.00267 0.00986 0.01799 0.01855 Eigenvalues --- 0.02474 0.03416 0.04087 0.05267 0.05532 Eigenvalues --- 0.06386 0.06440 0.06642 0.06768 0.07272 Eigenvalues --- 0.07642 0.08220 0.08302 0.08326 0.08615 Eigenvalues --- 0.09619 0.10053 0.14886 0.15093 0.15435 Eigenvalues --- 0.15814 0.19250 0.28503 0.34431 0.34436 Eigenvalues --- 0.34438 0.34443 0.34455 0.34548 0.34576 Eigenvalues --- 0.34627 0.34754 0.36184 0.38854 0.40893 Eigenvalues --- 0.44265 0.554821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D4 1 0.64009 -0.43212 -0.16243 -0.15982 0.13869 D3 D42 R10 A4 D20 1 0.13801 -0.13736 0.13524 -0.13331 0.12984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05949 -0.15982 -0.00014 -0.06680 2 R2 -0.61763 0.64009 0.00011 0.00267 3 R3 0.00429 -0.00681 -0.00003 0.00986 4 R4 0.00549 -0.00372 0.00007 0.01799 5 R5 -0.05531 0.12739 0.00003 0.01855 6 R6 0.00082 -0.01486 -0.00006 0.02474 7 R7 0.51333 -0.43212 0.00007 0.03416 8 R8 -0.00227 0.00209 0.00002 0.04087 9 R9 -0.00344 0.00337 -0.00001 0.05267 10 R10 -0.05665 0.13524 0.00011 0.05532 11 R11 -0.00227 0.00096 0.00005 0.06386 12 R12 -0.00344 0.00395 0.00000 0.06440 13 R13 0.06037 -0.16243 0.00000 0.06642 14 R14 0.00082 -0.00937 -0.00004 0.06768 15 R15 0.00549 -0.00338 0.00005 0.07272 16 R16 0.00429 -0.00825 -0.00002 0.07642 17 A1 0.07672 -0.09653 -0.00001 0.08220 18 A2 -0.03742 0.04753 -0.00001 0.08302 19 A3 0.00717 0.04589 -0.00001 0.08326 20 A4 0.00180 -0.13331 0.00003 0.08615 21 A5 0.03570 0.01129 0.00000 0.09619 22 A6 -0.03209 0.01749 -0.00006 0.10053 23 A7 0.01284 0.05547 0.00008 0.14886 24 A8 -0.01243 -0.01016 0.00005 0.15093 25 A9 0.00325 -0.04230 -0.00006 0.15435 26 A10 -0.12547 0.08704 0.00026 0.15814 27 A11 -0.00118 -0.03452 0.00002 0.19250 28 A12 0.05580 -0.03824 0.00045 0.28503 29 A13 0.05329 0.08970 0.00000 0.34431 30 A14 -0.07421 -0.00671 0.00001 0.34436 31 A15 0.02305 -0.01388 -0.00001 0.34438 32 A16 -0.11072 0.09235 0.00002 0.34443 33 A17 -0.01191 0.07644 0.00002 0.34455 34 A18 -0.02670 -0.00025 -0.00001 0.34548 35 A19 0.01418 -0.02376 0.00004 0.34576 36 A20 0.03616 -0.04913 -0.00001 0.34627 37 A21 0.02807 -0.01258 -0.00004 0.34754 38 A22 -0.00678 0.05657 -0.00025 0.36184 39 A23 0.01233 -0.04686 0.00005 0.38854 40 A24 -0.00221 -0.01566 -0.00006 0.40893 41 A25 0.11124 -0.09284 -0.00021 0.44265 42 A26 0.03637 0.00500 -0.00015 0.55482 43 A27 -0.00074 -0.12973 0.000001000.00000 44 A28 -0.03745 0.03466 0.000001000.00000 45 A29 -0.01052 0.05454 0.000001000.00000 46 A30 -0.02967 0.02197 0.000001000.00000 47 D1 0.07199 -0.06226 0.000001000.00000 48 D2 0.06061 -0.06157 0.000001000.00000 49 D3 0.03653 0.13801 0.000001000.00000 50 D4 0.02514 0.13869 0.000001000.00000 51 D5 0.17379 -0.09414 0.000001000.00000 52 D6 0.16240 -0.09346 0.000001000.00000 53 D7 0.03519 -0.00954 0.000001000.00000 54 D8 0.05365 -0.00626 0.000001000.00000 55 D9 0.02750 -0.01282 0.000001000.00000 56 D10 0.00975 -0.01534 0.000001000.00000 57 D11 0.02821 -0.01207 0.000001000.00000 58 D12 0.00206 -0.01862 0.000001000.00000 59 D13 -0.01839 -0.02642 0.000001000.00000 60 D14 0.00006 -0.02315 0.000001000.00000 61 D15 -0.02608 -0.02970 0.000001000.00000 62 D16 -0.00182 -0.02322 0.000001000.00000 63 D17 -0.01373 0.12392 0.000001000.00000 64 D18 0.15224 -0.05781 0.000001000.00000 65 D19 0.00634 -0.01729 0.000001000.00000 66 D20 -0.00556 0.12984 0.000001000.00000 67 D21 0.16040 -0.05189 0.000001000.00000 68 D22 0.03112 -0.00347 0.000001000.00000 69 D23 0.02380 0.00950 0.000001000.00000 70 D24 0.04661 0.01401 0.000001000.00000 71 D25 0.03777 -0.00806 0.000001000.00000 72 D26 0.03045 0.00491 0.000001000.00000 73 D27 0.05326 0.00942 0.000001000.00000 74 D28 0.01083 -0.01356 0.000001000.00000 75 D29 0.00351 -0.00059 0.000001000.00000 76 D30 0.02632 0.00392 0.000001000.00000 77 D31 -0.06169 0.01834 0.000001000.00000 78 D32 -0.07131 0.04040 0.000001000.00000 79 D33 0.01378 -0.11969 0.000001000.00000 80 D34 0.00416 -0.09763 0.000001000.00000 81 D35 -0.15562 0.05961 0.000001000.00000 82 D36 -0.16524 0.08167 0.000001000.00000 83 D37 -0.08251 0.08265 0.000001000.00000 84 D38 -0.18807 0.12510 0.000001000.00000 85 D39 -0.02047 -0.10889 0.000001000.00000 86 D40 -0.06991 0.05418 0.000001000.00000 87 D41 -0.17546 0.09663 0.000001000.00000 88 D42 -0.00787 -0.13736 0.000001000.00000 RFO step: Lambda0=3.020967865D-07 Lambda=-6.94765392D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526434 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 -0.00012 0.00000 -0.00078 -0.00078 2.61094 R2 4.03571 0.00010 0.00000 0.00657 0.00657 4.04227 R3 2.03013 -0.00001 0.00000 -0.00020 -0.00020 2.02993 R4 2.02950 0.00000 0.00000 -0.00004 -0.00004 2.02946 R5 2.61025 0.00005 0.00000 0.00084 0.00084 2.61109 R6 2.03419 -0.00008 0.00000 0.00000 0.00000 2.03419 R7 4.03892 0.00047 0.00000 0.00355 0.00355 4.04247 R8 2.02995 0.00004 0.00000 0.00042 0.00042 2.03037 R9 2.02958 -0.00003 0.00000 -0.00024 -0.00024 2.02934 R10 2.61011 -0.00004 0.00000 0.00043 0.00043 2.61054 R11 2.03010 0.00001 0.00000 0.00006 0.00006 2.03016 R12 2.02950 -0.00001 0.00000 -0.00008 -0.00008 2.02942 R13 2.61166 -0.00006 0.00000 -0.00053 -0.00053 2.61113 R14 2.03416 -0.00006 0.00000 -0.00003 -0.00003 2.03413 R15 2.02953 -0.00001 0.00000 -0.00017 -0.00017 2.02936 R16 2.03008 0.00001 0.00000 0.00006 0.00006 2.03014 A1 1.80545 0.00000 0.00000 -0.00071 -0.00073 1.80473 A2 2.07356 -0.00002 0.00000 0.00066 0.00066 2.07422 A3 2.08787 0.00000 0.00000 -0.00035 -0.00035 2.08752 A4 1.59770 -0.00002 0.00000 -0.00188 -0.00188 1.59583 A5 1.76271 0.00008 0.00000 0.00188 0.00188 1.76459 A6 2.00157 -0.00001 0.00000 0.00006 0.00006 2.00163 A7 2.12192 0.00021 0.00000 0.00134 0.00134 2.12326 A8 2.05023 -0.00012 0.00000 -0.00072 -0.00072 2.04951 A9 2.05041 -0.00008 0.00000 0.00000 0.00001 2.05042 A10 1.80543 -0.00009 0.00000 -0.00116 -0.00117 1.80426 A11 2.07427 0.00001 0.00000 0.00002 0.00002 2.07429 A12 2.08782 0.00002 0.00000 0.00057 0.00056 2.08838 A13 1.59485 -0.00002 0.00000 0.00065 0.00065 1.59551 A14 1.76481 0.00005 0.00000 -0.00099 -0.00098 1.76383 A15 2.00125 0.00000 0.00000 0.00021 0.00021 2.00146 A16 1.80388 -0.00001 0.00000 0.00100 0.00099 1.80486 A17 1.59733 -0.00011 0.00000 -0.00308 -0.00307 1.59426 A18 1.76308 0.00008 0.00000 0.00213 0.00214 1.76522 A19 2.07364 0.00004 0.00000 0.00066 0.00066 2.07429 A20 2.08881 -0.00003 0.00000 -0.00086 -0.00086 2.08795 A21 2.00135 0.00002 0.00000 0.00013 0.00013 2.00148 A22 2.12242 0.00014 0.00000 0.00045 0.00044 2.12285 A23 2.05031 -0.00006 0.00000 0.00002 0.00002 2.05033 A24 2.05000 -0.00007 0.00000 0.00035 0.00036 2.05036 A25 1.80485 0.00007 0.00000 -0.00041 -0.00042 1.80443 A26 1.76349 0.00008 0.00000 0.00065 0.00065 1.76415 A27 1.59772 -0.00007 0.00000 -0.00170 -0.00169 1.59602 A28 2.08759 -0.00005 0.00000 0.00096 0.00096 2.08854 A29 2.07391 0.00002 0.00000 -0.00041 -0.00041 2.07350 A30 2.00143 0.00000 0.00000 0.00014 0.00014 2.00156 D1 1.13141 -0.00005 0.00000 -0.00314 -0.00314 1.12827 D2 -1.63385 -0.00005 0.00000 -0.00499 -0.00499 -1.63883 D3 -0.60315 -0.00002 0.00000 -0.00070 -0.00069 -0.60384 D4 2.91479 -0.00003 0.00000 -0.00255 -0.00254 2.91224 D5 3.07214 0.00005 0.00000 -0.00147 -0.00147 3.07067 D6 0.30689 0.00004 0.00000 -0.00332 -0.00332 0.30357 D7 -0.00427 0.00004 0.00000 0.00821 0.00821 0.00394 D8 2.16580 0.00004 0.00000 0.00938 0.00938 2.17517 D9 -2.10130 0.00003 0.00000 0.00921 0.00921 -2.09209 D10 2.09248 0.00001 0.00000 0.00823 0.00823 2.10071 D11 -2.02064 0.00001 0.00000 0.00939 0.00939 -2.01124 D12 -0.00454 0.00000 0.00000 0.00922 0.00923 0.00468 D13 -2.17457 0.00000 0.00000 0.00809 0.00809 -2.16647 D14 -0.00450 0.00000 0.00000 0.00926 0.00926 0.00476 D15 2.01160 0.00000 0.00000 0.00909 0.00909 2.02068 D16 -1.12692 0.00006 0.00000 -0.00489 -0.00489 -1.13180 D17 0.60447 -0.00001 0.00000 -0.00480 -0.00480 0.59967 D18 -3.07023 0.00005 0.00000 -0.00311 -0.00311 -3.07334 D19 1.63830 0.00006 0.00000 -0.00319 -0.00318 1.63511 D20 -2.91350 -0.00001 0.00000 -0.00310 -0.00310 -2.91660 D21 -0.30502 0.00005 0.00000 -0.00141 -0.00141 -0.30643 D22 -0.00464 0.00000 0.00000 0.00804 0.00804 0.00340 D23 2.09182 0.00000 0.00000 0.00800 0.00800 2.09982 D24 -2.17549 0.00000 0.00000 0.00769 0.00769 -2.16780 D25 -2.10129 0.00001 0.00000 0.00802 0.00802 -2.09327 D26 -0.00484 0.00001 0.00000 0.00798 0.00798 0.00314 D27 2.01104 0.00001 0.00000 0.00767 0.00767 2.01871 D28 2.16648 0.00001 0.00000 0.00777 0.00778 2.17425 D29 -2.02025 0.00001 0.00000 0.00773 0.00774 -2.01251 D30 -0.00438 0.00001 0.00000 0.00743 0.00742 0.00305 D31 1.13287 -0.00014 0.00000 -0.00423 -0.00423 1.12864 D32 -1.63278 -0.00012 0.00000 -0.00675 -0.00675 -1.63953 D33 -0.60032 -0.00001 0.00000 -0.00139 -0.00139 -0.60171 D34 2.91721 0.00001 0.00000 -0.00390 -0.00390 2.91331 D35 3.07341 -0.00006 0.00000 -0.00128 -0.00129 3.07212 D36 0.30775 -0.00004 0.00000 -0.00380 -0.00380 0.30395 D37 -1.12889 0.00007 0.00000 -0.00331 -0.00331 -1.13220 D38 -3.07004 -0.00005 0.00000 -0.00429 -0.00428 -3.07432 D39 0.60544 0.00003 0.00000 -0.00571 -0.00571 0.59973 D40 1.63683 0.00004 0.00000 -0.00086 -0.00086 1.63597 D41 -0.30432 -0.00007 0.00000 -0.00184 -0.00184 -0.30616 D42 -2.91203 0.00000 0.00000 -0.00326 -0.00326 -2.91529 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.016176 0.001800 NO RMS Displacement 0.005265 0.001200 NO Predicted change in Energy=-3.325787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940086 -2.073640 -1.337996 2 6 0 0.666194 -0.761544 -1.673173 3 6 0 0.724372 0.253243 -0.737222 4 6 0 -0.843723 -0.244170 0.630171 5 6 0 -1.368037 -1.409853 0.106107 6 6 0 -0.623214 -2.571473 0.034562 7 1 0 -0.146720 -0.309742 1.445054 8 1 0 -1.428507 0.656385 0.611732 9 1 0 1.459826 0.196422 0.043977 10 1 0 0.444338 1.251340 -1.017578 11 1 0 -1.040578 -3.442372 -0.435101 12 1 0 0.077971 -0.588186 -2.557867 13 1 0 1.691351 -2.273115 -0.596577 14 1 0 -2.214716 -1.321398 -0.552662 15 1 0 0.821512 -2.845435 -2.075311 16 1 0 0.088453 -2.778733 0.812184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381650 0.000000 3 C 2.412850 1.381731 0.000000 4 C 3.225308 2.802306 2.139183 0.000000 5 C 2.802406 2.779252 2.802725 1.381436 0.000000 6 C 2.139079 2.802638 3.223455 2.412409 1.381753 7 H 3.469560 3.253966 2.416212 1.074312 2.120056 8 H 4.106666 3.408678 2.572370 1.073923 2.128063 9 H 2.707981 2.120414 1.074427 2.417454 3.252813 10 H 3.376970 2.128550 1.073879 2.571133 3.410179 11 H 2.571318 3.410679 4.106567 3.376693 2.128678 12 H 2.106632 1.076449 2.107269 3.336383 3.140515 13 H 1.074194 2.120107 2.708747 3.471041 3.255587 14 H 3.336973 3.141437 3.339430 2.106925 1.076413 15 H 1.073947 2.128013 3.376644 4.105998 3.407874 16 H 2.417790 3.252666 3.463803 2.706676 2.119845 6 7 8 9 10 6 C 0.000000 7 H 2.707760 0.000000 8 H 3.376491 1.808536 0.000000 9 H 3.464158 2.190938 2.979325 0.000000 10 H 4.106162 2.975043 2.552679 1.808582 0.000000 11 H 1.073890 3.761294 4.248076 4.440986 4.957336 12 H 3.338529 4.018879 3.723545 3.048725 2.427049 13 H 2.417554 3.376625 4.446964 2.561743 3.762189 14 H 2.107225 3.048101 2.426017 4.020201 3.729034 15 H 2.571741 4.445243 4.954344 3.761878 4.247896 16 H 1.074302 2.559638 3.760503 3.364871 4.440290 11 12 13 14 15 11 H 0.000000 12 H 3.728762 0.000000 13 H 2.976016 3.047727 0.000000 14 H 2.427128 3.132868 4.020579 0.000000 15 H 2.552254 2.425054 1.808543 3.722879 0.000000 16 H 1.808548 4.019434 2.193066 3.048150 2.979841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072655 1.204306 0.176670 2 6 0 -1.389645 -0.003722 -0.414212 3 6 0 -1.066518 -1.208533 0.180095 4 6 0 1.072658 -1.204064 0.176687 5 6 0 1.389597 0.003671 -0.414321 6 6 0 1.066418 1.208334 0.180308 7 1 0 1.099726 -1.279823 1.247983 8 1 0 1.281225 -2.120434 -0.343002 9 1 0 -1.091208 -1.281038 1.251788 10 1 0 -1.271435 -2.127557 -0.336259 11 1 0 1.271909 2.127626 -0.335361 12 1 0 -1.565963 -0.005168 -1.476121 13 1 0 -1.101505 1.280681 1.247757 14 1 0 1.566886 0.005643 -1.476032 15 1 0 -1.280320 2.120323 -0.344052 16 1 0 1.091557 1.279799 1.251935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349776 3.7600856 2.3810065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8432897490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000073 0.000212 -0.002402 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801277 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032922 0.000076854 -0.000066759 2 6 0.000027449 0.000110497 0.000254797 3 6 0.000098270 -0.000183860 -0.000261397 4 6 -0.000054155 -0.000019209 0.000113864 5 6 0.000146245 -0.000206034 0.000066641 6 6 -0.000114220 0.000199363 0.000020424 7 1 -0.000063839 -0.000012360 -0.000020617 8 1 0.000021712 0.000037616 -0.000036711 9 1 -0.000055269 -0.000008406 -0.000135301 10 1 -0.000045502 0.000027199 -0.000026510 11 1 -0.000015073 0.000000753 -0.000062752 12 1 0.000056567 0.000083511 0.000062008 13 1 -0.000007499 -0.000032575 0.000065475 14 1 0.000031572 -0.000022282 0.000039423 15 1 0.000019097 -0.000022463 0.000014832 16 1 -0.000012434 -0.000028605 -0.000027416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261397 RMS 0.000091419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363547 RMS 0.000058703 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06472 0.00295 0.00967 0.01584 0.01799 Eigenvalues --- 0.02253 0.03146 0.04051 0.05242 0.05268 Eigenvalues --- 0.06326 0.06438 0.06638 0.06790 0.07267 Eigenvalues --- 0.07674 0.08230 0.08307 0.08339 0.08631 Eigenvalues --- 0.09634 0.09946 0.14823 0.15083 0.15285 Eigenvalues --- 0.15619 0.19250 0.27256 0.34430 0.34436 Eigenvalues --- 0.34438 0.34443 0.34456 0.34551 0.34583 Eigenvalues --- 0.34631 0.34769 0.35867 0.38822 0.40918 Eigenvalues --- 0.44040 0.554501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D33 1 0.61433 -0.45489 -0.16376 -0.15940 -0.14890 D17 D20 D38 D42 R10 1 0.14767 0.14640 0.14025 -0.13917 0.13785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05958 -0.15940 -0.00001 -0.06472 2 R2 -0.61772 0.61433 -0.00005 0.00295 3 R3 0.00430 -0.00614 0.00001 0.00967 4 R4 0.00550 -0.00346 0.00002 0.01584 5 R5 -0.05525 0.12900 -0.00002 0.01799 6 R6 0.00083 -0.01517 -0.00002 0.02253 7 R7 0.51331 -0.45489 0.00006 0.03146 8 R8 -0.00227 0.00147 0.00000 0.04051 9 R9 -0.00343 0.00384 -0.00003 0.05242 10 R10 -0.05670 0.13785 0.00001 0.05268 11 R11 -0.00227 0.00053 0.00000 0.06326 12 R12 -0.00343 0.00429 0.00001 0.06438 13 R13 0.06036 -0.16376 0.00001 0.06638 14 R14 0.00083 -0.00997 0.00005 0.06790 15 R15 0.00551 -0.00333 -0.00003 0.07267 16 R16 0.00430 -0.00790 -0.00004 0.07674 17 A1 0.07655 -0.08866 0.00002 0.08230 18 A2 -0.03749 0.04795 -0.00007 0.08307 19 A3 0.00731 0.04188 0.00001 0.08339 20 A4 0.00194 -0.12617 -0.00006 0.08631 21 A5 0.03565 0.01087 -0.00004 0.09634 22 A6 -0.03206 0.01348 0.00002 0.09946 23 A7 0.01234 0.05323 0.00004 0.14823 24 A8 -0.01219 -0.00988 -0.00009 0.15083 25 A9 0.00350 -0.04278 0.00006 0.15285 26 A10 -0.12563 0.09416 0.00001 0.15619 27 A11 -0.00133 -0.03795 -0.00001 0.19250 28 A12 0.05574 -0.03958 0.00017 0.27256 29 A13 0.05349 0.09724 -0.00001 0.34430 30 A14 -0.07421 -0.00229 0.00000 0.34436 31 A15 0.02301 -0.01874 0.00001 0.34438 32 A16 -0.11088 0.09588 -0.00002 0.34443 33 A17 -0.01178 0.09099 -0.00003 0.34456 34 A18 -0.02668 -0.00175 0.00004 0.34551 35 A19 0.01415 -0.02494 -0.00012 0.34583 36 A20 0.03626 -0.05282 0.00004 0.34631 37 A21 0.02803 -0.01594 -0.00011 0.34769 38 A22 -0.00635 0.05415 -0.00008 0.35867 39 A23 0.01212 -0.05016 0.00015 0.38822 40 A24 -0.00246 -0.01924 0.00029 0.40918 41 A25 0.11108 -0.08844 0.00001 0.44040 42 A26 0.03638 -0.00340 -0.00031 0.55450 43 A27 -0.00061 -0.11384 0.000001000.00000 44 A28 -0.03761 0.02817 0.000001000.00000 45 A29 -0.01019 0.05678 0.000001000.00000 46 A30 -0.02961 0.02033 0.000001000.00000 47 D1 0.07230 -0.07852 0.000001000.00000 48 D2 0.06086 -0.07052 0.000001000.00000 49 D3 0.03672 0.10850 0.000001000.00000 50 D4 0.02528 0.11649 0.000001000.00000 51 D5 0.17398 -0.10730 0.000001000.00000 52 D6 0.16254 -0.09931 0.000001000.00000 53 D7 0.03527 -0.00315 0.000001000.00000 54 D8 0.05361 -0.00891 0.000001000.00000 55 D9 0.02750 -0.01452 0.000001000.00000 56 D10 0.00959 -0.00464 0.000001000.00000 57 D11 0.02793 -0.01040 0.000001000.00000 58 D12 0.00182 -0.01601 0.000001000.00000 59 D13 -0.01854 -0.01843 0.000001000.00000 60 D14 -0.00020 -0.02419 0.000001000.00000 61 D15 -0.02631 -0.02980 0.000001000.00000 62 D16 -0.00199 -0.01154 0.000001000.00000 63 D17 -0.01381 0.14767 0.000001000.00000 64 D18 0.15223 -0.05605 0.000001000.00000 65 D19 0.00625 -0.01281 0.000001000.00000 66 D20 -0.00557 0.14640 0.000001000.00000 67 D21 0.16047 -0.05732 0.000001000.00000 68 D22 0.03046 0.00108 0.000001000.00000 69 D23 0.02344 0.01730 0.000001000.00000 70 D24 0.04630 0.02160 0.000001000.00000 71 D25 0.03730 -0.00322 0.000001000.00000 72 D26 0.03028 0.01300 0.000001000.00000 73 D27 0.05315 0.01729 0.000001000.00000 74 D28 0.01043 -0.00591 0.000001000.00000 75 D29 0.00340 0.01031 0.000001000.00000 76 D30 0.02627 0.01460 0.000001000.00000 77 D31 -0.06153 0.00819 0.000001000.00000 78 D32 -0.07111 0.05908 0.000001000.00000 79 D33 0.01392 -0.14890 0.000001000.00000 80 D34 0.00434 -0.09800 0.000001000.00000 81 D35 -0.15548 0.04823 0.000001000.00000 82 D36 -0.16506 0.09913 0.000001000.00000 83 D37 -0.08245 0.08720 0.000001000.00000 84 D38 -0.18801 0.14025 0.000001000.00000 85 D39 -0.02037 -0.08197 0.000001000.00000 86 D40 -0.06990 0.03000 0.000001000.00000 87 D41 -0.17546 0.08305 0.000001000.00000 88 D42 -0.00782 -0.13917 0.000001000.00000 RFO step: Lambda0=3.022800572D-09 Lambda=-1.81540495D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200475 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00002 0.00000 -0.00007 -0.00007 2.61087 R2 4.04227 -0.00001 0.00000 0.00017 0.00017 4.04244 R3 2.02993 0.00005 0.00000 0.00014 0.00014 2.03007 R4 2.02946 0.00000 0.00000 0.00000 0.00000 2.02947 R5 2.61109 -0.00036 0.00000 -0.00076 -0.00076 2.61034 R6 2.03419 -0.00007 0.00000 -0.00014 -0.00014 2.03405 R7 4.04247 0.00012 0.00000 0.00099 0.00099 4.04346 R8 2.03037 -0.00014 0.00000 -0.00038 -0.00038 2.03000 R9 2.02934 0.00004 0.00000 0.00013 0.00013 2.02947 R10 2.61054 0.00000 0.00000 -0.00001 -0.00001 2.61053 R11 2.03016 -0.00006 0.00000 -0.00012 -0.00012 2.03003 R12 2.02942 0.00002 0.00000 0.00004 0.00004 2.02946 R13 2.61113 -0.00022 0.00000 -0.00036 -0.00036 2.61078 R14 2.03413 -0.00005 0.00000 -0.00011 -0.00011 2.03401 R15 2.02936 0.00003 0.00000 0.00011 0.00011 2.02947 R16 2.03014 -0.00002 0.00000 -0.00008 -0.00008 2.03006 A1 1.80473 0.00000 0.00000 -0.00040 -0.00040 1.80432 A2 2.07422 0.00002 0.00000 0.00015 0.00015 2.07437 A3 2.08752 0.00001 0.00000 0.00040 0.00040 2.08793 A4 1.59583 -0.00003 0.00000 -0.00015 -0.00015 1.59567 A5 1.76459 -0.00001 0.00000 -0.00056 -0.00056 1.76403 A6 2.00163 -0.00001 0.00000 0.00001 0.00001 2.00164 A7 2.12326 0.00009 0.00000 0.00029 0.00029 2.12355 A8 2.04951 0.00003 0.00000 0.00044 0.00044 2.04996 A9 2.05042 -0.00011 0.00000 -0.00055 -0.00055 2.04986 A10 1.80426 0.00001 0.00000 -0.00019 -0.00019 1.80407 A11 2.07429 -0.00002 0.00000 0.00001 0.00001 2.07431 A12 2.08838 -0.00001 0.00000 -0.00024 -0.00024 2.08814 A13 1.59551 -0.00001 0.00000 -0.00002 -0.00002 1.59549 A14 1.76383 0.00002 0.00000 0.00018 0.00018 1.76401 A15 2.00146 0.00002 0.00000 0.00027 0.00027 2.00172 A16 1.80486 -0.00005 0.00000 -0.00044 -0.00044 1.80442 A17 1.59426 0.00005 0.00000 0.00051 0.00051 1.59477 A18 1.76522 -0.00002 0.00000 -0.00081 -0.00081 1.76441 A19 2.07429 -0.00001 0.00000 -0.00018 -0.00018 2.07411 A20 2.08795 0.00003 0.00000 0.00042 0.00042 2.08837 A21 2.00148 0.00000 0.00000 0.00015 0.00015 2.00163 A22 2.12285 0.00008 0.00000 0.00034 0.00034 2.12320 A23 2.05033 -0.00003 0.00000 0.00001 0.00001 2.05034 A24 2.05036 -0.00005 0.00000 -0.00012 -0.00012 2.05024 A25 1.80443 0.00000 0.00000 0.00007 0.00006 1.80450 A26 1.76415 0.00000 0.00000 0.00020 0.00020 1.76435 A27 1.59602 -0.00002 0.00000 -0.00073 -0.00073 1.59529 A28 2.08854 -0.00001 0.00000 -0.00016 -0.00016 2.08838 A29 2.07350 0.00002 0.00000 0.00036 0.00036 2.07386 A30 2.00156 0.00000 0.00000 0.00003 0.00003 2.00160 D1 1.12827 0.00001 0.00000 0.00219 0.00219 1.13045 D2 -1.63883 0.00002 0.00000 0.00176 0.00176 -1.63707 D3 -0.60384 0.00003 0.00000 0.00256 0.00256 -0.60128 D4 2.91224 0.00005 0.00000 0.00213 0.00213 2.91438 D5 3.07067 0.00000 0.00000 0.00139 0.00139 3.07206 D6 0.30357 0.00001 0.00000 0.00097 0.00097 0.30454 D7 0.00394 0.00000 0.00000 -0.00329 -0.00329 0.00065 D8 2.17517 -0.00002 0.00000 -0.00336 -0.00336 2.17181 D9 -2.09209 -0.00002 0.00000 -0.00347 -0.00347 -2.09556 D10 2.10071 0.00002 0.00000 -0.00324 -0.00324 2.09747 D11 -2.01124 0.00000 0.00000 -0.00331 -0.00331 -2.01455 D12 0.00468 0.00000 0.00000 -0.00342 -0.00342 0.00126 D13 -2.16647 0.00000 0.00000 -0.00333 -0.00333 -2.16981 D14 0.00476 -0.00002 0.00000 -0.00340 -0.00340 0.00136 D15 2.02068 -0.00002 0.00000 -0.00351 -0.00351 2.01717 D16 -1.13180 0.00005 0.00000 0.00097 0.00097 -1.13083 D17 0.59967 0.00004 0.00000 0.00084 0.00084 0.60051 D18 -3.07334 0.00002 0.00000 0.00100 0.00100 -3.07234 D19 1.63511 0.00006 0.00000 0.00160 0.00160 1.63671 D20 -2.91660 0.00005 0.00000 0.00147 0.00147 -2.91513 D21 -0.30643 0.00004 0.00000 0.00163 0.00163 -0.30480 D22 0.00340 0.00000 0.00000 -0.00300 -0.00300 0.00040 D23 2.09982 -0.00001 0.00000 -0.00311 -0.00311 2.09671 D24 -2.16780 -0.00001 0.00000 -0.00294 -0.00294 -2.17075 D25 -2.09327 0.00002 0.00000 -0.00298 -0.00298 -2.09625 D26 0.00314 0.00001 0.00000 -0.00309 -0.00309 0.00005 D27 2.01871 0.00002 0.00000 -0.00292 -0.00292 2.01578 D28 2.17425 0.00000 0.00000 -0.00327 -0.00327 2.17099 D29 -2.01251 -0.00001 0.00000 -0.00338 -0.00338 -2.01590 D30 0.00305 -0.00001 0.00000 -0.00321 -0.00321 -0.00016 D31 1.12864 -0.00001 0.00000 0.00158 0.00158 1.13022 D32 -1.63953 0.00002 0.00000 0.00092 0.00092 -1.63861 D33 -0.60171 -0.00003 0.00000 0.00130 0.00130 -0.60041 D34 2.91331 0.00000 0.00000 0.00063 0.00063 2.91394 D35 3.07212 -0.00005 0.00000 0.00047 0.00047 3.07259 D36 0.30395 -0.00002 0.00000 -0.00020 -0.00020 0.30375 D37 -1.13220 0.00004 0.00000 0.00143 0.00143 -1.13077 D38 -3.07432 0.00005 0.00000 0.00121 0.00121 -3.07311 D39 0.59973 0.00002 0.00000 0.00072 0.00072 0.60045 D40 1.63597 0.00002 0.00000 0.00212 0.00212 1.63809 D41 -0.30616 0.00003 0.00000 0.00190 0.00190 -0.30426 D42 -2.91529 0.00000 0.00000 0.00141 0.00141 -2.91388 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005724 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-9.062566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941060 -2.073388 -1.336642 2 6 0 0.666085 -0.761848 -1.672944 3 6 0 0.723722 0.253832 -0.738519 4 6 0 -0.842713 -0.244720 0.631178 5 6 0 -1.367882 -1.409591 0.106179 6 6 0 -0.624359 -2.571744 0.033449 7 1 0 -0.144851 -0.311711 1.445123 8 1 0 -1.426699 0.656406 0.614104 9 1 0 1.459837 0.198970 0.041923 10 1 0 0.441844 1.251163 -1.020012 11 1 0 -1.042423 -3.441400 -0.438023 12 1 0 0.077827 -0.589284 -2.557677 13 1 0 1.691082 -2.271694 -0.593548 14 1 0 -2.214876 -1.320052 -0.551941 15 1 0 0.824158 -2.846094 -2.073270 16 1 0 0.086796 -2.781113 0.810919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381611 0.000000 3 C 2.412662 1.381331 0.000000 4 C 3.224622 2.802298 2.139706 0.000000 5 C 2.802423 2.778826 2.802730 1.381431 0.000000 6 C 2.139169 2.802276 3.224459 2.412468 1.381563 7 H 3.467120 3.253088 2.417137 1.074246 2.119885 8 H 4.106516 3.409073 2.572152 1.073945 2.128330 9 H 2.707985 2.119901 1.074228 2.417813 3.253858 10 H 3.376701 2.128102 1.073948 2.571805 3.409256 11 H 2.571610 3.409404 4.106617 3.376661 2.128457 12 H 2.106813 1.076373 2.106504 3.336902 3.139921 13 H 1.074266 2.120224 2.708336 3.468241 3.254244 14 H 3.338143 3.141365 3.338754 2.106879 1.076354 15 H 1.073947 2.128222 3.376564 4.106050 3.408604 16 H 2.417160 3.253089 3.466602 2.707321 2.119864 6 7 8 9 10 6 C 0.000000 7 H 2.707490 0.000000 8 H 3.376664 1.808584 0.000000 9 H 3.467103 2.191983 2.978042 0.000000 10 H 4.106238 2.977193 2.552553 1.808626 0.000000 11 H 1.073948 3.761227 4.248135 4.443416 4.955998 12 H 3.337236 4.018587 3.724989 3.047822 2.425731 13 H 2.417525 3.371700 4.444407 2.561538 3.762046 14 H 2.106931 3.047953 2.426370 4.020400 3.726714 15 H 2.571329 4.443103 4.955385 3.761721 4.247709 16 H 1.074262 2.560044 3.761109 3.370088 4.442705 11 12 13 14 15 11 H 0.000000 12 H 3.725917 0.000000 13 H 2.977323 3.048098 0.000000 14 H 2.426467 3.132648 4.020431 0.000000 15 H 2.551969 2.425871 1.808611 3.725449 0.000000 16 H 1.808583 4.018910 2.192207 3.047915 2.977663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069551 1.206513 0.178096 2 6 0 -1.389323 -0.000037 -0.414216 3 6 0 -1.070046 -1.206149 0.178600 4 6 0 1.069660 -1.206363 0.178280 5 6 0 1.389503 -0.000090 -0.414137 6 6 0 1.069619 1.206105 0.178724 7 1 0 1.095564 -1.280446 1.249656 8 1 0 1.276123 -2.124101 -0.339879 9 1 0 -1.096418 -1.280169 1.249950 10 1 0 -1.276430 -2.123834 -0.339689 11 1 0 1.276514 2.124034 -0.338929 12 1 0 -1.565385 -0.000332 -1.476092 13 1 0 -1.096574 1.281368 1.249410 14 1 0 1.567263 0.000139 -1.475711 15 1 0 -1.275455 2.123874 -0.340954 16 1 0 1.095632 1.279598 1.250153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352645 3.7601725 2.3810416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8509809052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000029 0.000031 0.001250 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802242 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088128 0.000016620 -0.000029918 2 6 0.000076957 -0.000046355 0.000022549 3 6 0.000057187 0.000057214 -0.000116700 4 6 -0.000110789 -0.000070828 0.000043838 5 6 -0.000003768 0.000002528 0.000155479 6 6 0.000034273 0.000028955 -0.000033751 7 1 -0.000006464 0.000011195 0.000007220 8 1 0.000006998 -0.000007463 -0.000029888 9 1 0.000003350 0.000009184 0.000018510 10 1 -0.000011502 -0.000009158 0.000014826 11 1 -0.000005223 0.000023922 -0.000013463 12 1 0.000032617 -0.000008968 -0.000015896 13 1 0.000003738 0.000011539 -0.000019687 14 1 0.000012142 0.000009806 -0.000010557 15 1 0.000013075 0.000000820 0.000004076 16 1 -0.000014462 -0.000029010 0.000003361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155479 RMS 0.000043457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129584 RMS 0.000022756 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06602 0.00216 0.00936 0.01654 0.01943 Eigenvalues --- 0.02248 0.03168 0.04039 0.05235 0.05275 Eigenvalues --- 0.06321 0.06434 0.06643 0.06799 0.07221 Eigenvalues --- 0.07694 0.08223 0.08296 0.08338 0.08623 Eigenvalues --- 0.09631 0.09948 0.14792 0.15140 0.15209 Eigenvalues --- 0.15708 0.19250 0.26695 0.34430 0.34436 Eigenvalues --- 0.34438 0.34444 0.34457 0.34555 0.34597 Eigenvalues --- 0.34636 0.34774 0.35800 0.38836 0.40965 Eigenvalues --- 0.43964 0.556421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D42 1 0.60791 -0.46657 -0.16179 -0.15752 -0.15169 D33 D38 D17 R10 D20 1 -0.14694 0.14623 0.14346 0.13630 0.13521 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05955 -0.15752 -0.00005 -0.06602 2 R2 -0.61775 0.60791 -0.00001 0.00216 3 R3 0.00430 -0.00668 0.00001 0.00936 4 R4 0.00550 -0.00366 0.00000 0.01654 5 R5 -0.05524 0.13007 -0.00001 0.01943 6 R6 0.00083 -0.01343 0.00002 0.02248 7 R7 0.51326 -0.46657 0.00001 0.03168 8 R8 -0.00227 0.00201 0.00000 0.04039 9 R9 -0.00343 0.00367 -0.00001 0.05235 10 R10 -0.05671 0.13630 0.00001 0.05275 11 R11 -0.00227 0.00074 0.00000 0.06321 12 R12 -0.00343 0.00405 0.00000 0.06434 13 R13 0.06039 -0.16179 -0.00001 0.06643 14 R14 0.00083 -0.00883 -0.00002 0.06799 15 R15 0.00550 -0.00402 -0.00001 0.07221 16 R16 0.00430 -0.00782 0.00001 0.07694 17 A1 0.07663 -0.08707 0.00000 0.08223 18 A2 -0.03742 0.04862 -0.00002 0.08296 19 A3 0.00732 0.03881 -0.00002 0.08338 20 A4 0.00189 -0.12033 -0.00001 0.08623 21 A5 0.03565 0.00374 0.00000 0.09631 22 A6 -0.03202 0.01579 0.00000 0.09948 23 A7 0.01252 0.04765 0.00005 0.14792 24 A8 -0.01231 -0.01018 0.00002 0.15140 25 A9 0.00342 -0.03923 -0.00005 0.15209 26 A10 -0.12555 0.09634 0.00007 0.15708 27 A11 -0.00127 -0.03826 0.00001 0.19250 28 A12 0.05567 -0.03810 0.00014 0.26695 29 A13 0.05342 0.09371 0.00000 0.34430 30 A14 -0.07425 -0.00064 0.00000 0.34436 31 A15 0.02301 -0.02030 0.00000 0.34438 32 A16 -0.11086 0.09518 0.00001 0.34444 33 A17 -0.01177 0.09424 0.00001 0.34457 34 A18 -0.02670 -0.00387 -0.00001 0.34555 35 A19 0.01408 -0.02533 -0.00002 0.34597 36 A20 0.03622 -0.05178 0.00000 0.34636 37 A21 0.02800 -0.01665 -0.00001 0.34774 38 A22 -0.00653 0.04853 -0.00004 0.35800 39 A23 0.01219 -0.04928 -0.00002 0.38836 40 A24 -0.00237 -0.01882 -0.00006 0.40965 41 A25 0.11115 -0.09111 -0.00002 0.43964 42 A26 0.03635 -0.01467 -0.00007 0.55642 43 A27 -0.00065 -0.10374 0.000001000.00000 44 A28 -0.03759 0.02837 0.000001000.00000 45 A29 -0.01019 0.05627 0.000001000.00000 46 A30 -0.02958 0.02288 0.000001000.00000 47 D1 0.07219 -0.08316 0.000001000.00000 48 D2 0.06079 -0.06899 0.000001000.00000 49 D3 0.03657 0.09575 0.000001000.00000 50 D4 0.02517 0.10993 0.000001000.00000 51 D5 0.17392 -0.12121 0.000001000.00000 52 D6 0.16252 -0.10703 0.000001000.00000 53 D7 0.03524 0.00445 0.000001000.00000 54 D8 0.05367 -0.00694 0.000001000.00000 55 D9 0.02755 -0.00897 0.000001000.00000 56 D10 0.00961 0.00572 0.000001000.00000 57 D11 0.02804 -0.00567 0.000001000.00000 58 D12 0.00192 -0.00770 0.000001000.00000 59 D13 -0.01850 -0.00514 0.000001000.00000 60 D14 -0.00007 -0.01653 0.000001000.00000 61 D15 -0.02619 -0.01856 0.000001000.00000 62 D16 -0.00194 -0.01274 0.000001000.00000 63 D17 -0.01377 0.14346 0.000001000.00000 64 D18 0.15225 -0.06152 0.000001000.00000 65 D19 0.00625 -0.02100 0.000001000.00000 66 D20 -0.00558 0.13521 0.000001000.00000 67 D21 0.16044 -0.06977 0.000001000.00000 68 D22 0.03069 0.00382 0.000001000.00000 69 D23 0.02358 0.02045 0.000001000.00000 70 D24 0.04642 0.02445 0.000001000.00000 71 D25 0.03747 0.00054 0.000001000.00000 72 D26 0.03036 0.01718 0.000001000.00000 73 D27 0.05320 0.02117 0.000001000.00000 74 D28 0.01061 0.00002 0.000001000.00000 75 D29 0.00350 0.01666 0.000001000.00000 76 D30 0.02634 0.02066 0.000001000.00000 77 D31 -0.06153 0.01342 0.000001000.00000 78 D32 -0.07109 0.07730 0.000001000.00000 79 D33 0.01389 -0.14694 0.000001000.00000 80 D34 0.00433 -0.08306 0.000001000.00000 81 D35 -0.15552 0.05087 0.000001000.00000 82 D36 -0.16509 0.11475 0.000001000.00000 83 D37 -0.08245 0.07737 0.000001000.00000 84 D38 -0.18803 0.14623 0.000001000.00000 85 D39 -0.02034 -0.08161 0.000001000.00000 86 D40 -0.06992 0.00730 0.000001000.00000 87 D41 -0.17550 0.07615 0.000001000.00000 88 D42 -0.00781 -0.15169 0.000001000.00000 RFO step: Lambda0=3.179279300D-08 Lambda=-3.12689052D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086953 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 -0.00005 0.00000 -0.00025 -0.00025 2.61061 R2 4.04244 0.00002 0.00000 0.00087 0.00087 4.04331 R3 2.03007 -0.00001 0.00000 -0.00006 -0.00006 2.03001 R4 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02945 R5 2.61034 0.00002 0.00000 0.00033 0.00033 2.61066 R6 2.03405 -0.00001 0.00000 0.00003 0.00003 2.03408 R7 4.04346 0.00013 0.00000 0.00029 0.00029 4.04375 R8 2.03000 0.00002 0.00000 0.00007 0.00007 2.03006 R9 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R10 2.61053 -0.00006 0.00000 -0.00006 -0.00006 2.61047 R11 2.03003 0.00000 0.00000 0.00003 0.00003 2.03006 R12 2.02946 -0.00001 0.00000 -0.00003 -0.00003 2.02943 R13 2.61078 -0.00001 0.00000 -0.00003 -0.00003 2.61075 R14 2.03401 0.00000 0.00000 0.00003 0.00003 2.03405 R15 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R16 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03005 A1 1.80432 0.00001 0.00000 -0.00007 -0.00007 1.80425 A2 2.07437 0.00000 0.00000 -0.00014 -0.00014 2.07423 A3 2.08793 -0.00001 0.00000 0.00021 0.00021 2.08814 A4 1.59567 -0.00001 0.00000 -0.00010 -0.00010 1.59557 A5 1.76403 0.00002 0.00000 -0.00007 -0.00007 1.76396 A6 2.00164 0.00000 0.00000 0.00004 0.00004 2.00168 A7 2.12355 0.00004 0.00000 0.00008 0.00008 2.12363 A8 2.04996 -0.00004 0.00000 -0.00013 -0.00013 2.04983 A9 2.04986 -0.00001 0.00000 0.00016 0.00016 2.05002 A10 1.80407 -0.00001 0.00000 0.00019 0.00019 1.80426 A11 2.07431 0.00001 0.00000 0.00019 0.00019 2.07450 A12 2.08814 0.00000 0.00000 -0.00011 -0.00011 2.08803 A13 1.59549 -0.00002 0.00000 -0.00039 -0.00039 1.59510 A14 1.76401 0.00001 0.00000 0.00014 0.00014 1.76415 A15 2.00172 0.00000 0.00000 -0.00006 -0.00006 2.00166 A16 1.80442 -0.00001 0.00000 0.00003 0.00003 1.80446 A17 1.59477 -0.00001 0.00000 0.00014 0.00014 1.59491 A18 1.76441 0.00000 0.00000 -0.00025 -0.00025 1.76416 A19 2.07411 0.00001 0.00000 0.00003 0.00003 2.07414 A20 2.08837 -0.00001 0.00000 -0.00003 -0.00003 2.08834 A21 2.00163 0.00000 0.00000 0.00005 0.00005 2.00167 A22 2.12320 0.00004 0.00000 0.00019 0.00019 2.12339 A23 2.05034 -0.00003 0.00000 -0.00016 -0.00016 2.05018 A24 2.05024 -0.00002 0.00000 -0.00006 -0.00006 2.05017 A25 1.80450 0.00002 0.00000 0.00011 0.00011 1.80461 A26 1.76435 -0.00001 0.00000 0.00002 0.00002 1.76437 A27 1.59529 0.00001 0.00000 -0.00032 -0.00032 1.59497 A28 2.08838 -0.00001 0.00000 -0.00023 -0.00023 2.08816 A29 2.07386 0.00001 0.00000 0.00035 0.00035 2.07421 A30 2.00160 0.00000 0.00000 -0.00002 -0.00002 2.00158 D1 1.13045 -0.00004 0.00000 0.00040 0.00040 1.13085 D2 -1.63707 -0.00002 0.00000 0.00006 0.00006 -1.63701 D3 -0.60128 -0.00003 0.00000 0.00060 0.00060 -0.60068 D4 2.91438 -0.00002 0.00000 0.00027 0.00027 2.91465 D5 3.07206 -0.00001 0.00000 0.00037 0.00037 3.07243 D6 0.30454 0.00000 0.00000 0.00003 0.00003 0.30457 D7 0.00065 0.00000 0.00000 -0.00137 -0.00137 -0.00073 D8 2.17181 -0.00001 0.00000 -0.00157 -0.00157 2.17024 D9 -2.09556 -0.00001 0.00000 -0.00166 -0.00166 -2.09722 D10 2.09747 0.00000 0.00000 -0.00156 -0.00156 2.09591 D11 -2.01455 -0.00001 0.00000 -0.00176 -0.00176 -2.01631 D12 0.00126 -0.00001 0.00000 -0.00185 -0.00185 -0.00059 D13 -2.16981 0.00000 0.00000 -0.00155 -0.00155 -2.17136 D14 0.00136 -0.00001 0.00000 -0.00175 -0.00175 -0.00040 D15 2.01717 -0.00001 0.00000 -0.00184 -0.00184 2.01533 D16 -1.13083 0.00004 0.00000 0.00073 0.00073 -1.13010 D17 0.60051 0.00001 0.00000 0.00044 0.00044 0.60095 D18 -3.07234 0.00003 0.00000 0.00048 0.00048 -3.07186 D19 1.63671 0.00002 0.00000 0.00101 0.00101 1.63772 D20 -2.91513 -0.00001 0.00000 0.00072 0.00072 -2.91441 D21 -0.30480 0.00001 0.00000 0.00075 0.00075 -0.30404 D22 0.00040 0.00000 0.00000 -0.00123 -0.00123 -0.00082 D23 2.09671 0.00000 0.00000 -0.00115 -0.00115 2.09556 D24 -2.17075 0.00000 0.00000 -0.00110 -0.00110 -2.17185 D25 -2.09625 -0.00001 0.00000 -0.00135 -0.00135 -2.09760 D26 0.00005 0.00000 0.00000 -0.00127 -0.00127 -0.00121 D27 2.01578 0.00000 0.00000 -0.00122 -0.00122 2.01457 D28 2.17099 0.00000 0.00000 -0.00121 -0.00121 2.16978 D29 -2.01590 0.00001 0.00000 -0.00113 -0.00113 -2.01703 D30 -0.00016 0.00001 0.00000 -0.00108 -0.00108 -0.00125 D31 1.13022 -0.00004 0.00000 0.00035 0.00035 1.13057 D32 -1.63861 0.00000 0.00000 0.00046 0.00046 -1.63815 D33 -0.60041 -0.00003 0.00000 0.00015 0.00015 -0.60026 D34 2.91394 0.00000 0.00000 0.00026 0.00026 2.91420 D35 3.07259 -0.00004 0.00000 0.00004 0.00004 3.07263 D36 0.30375 -0.00001 0.00000 0.00016 0.00016 0.30391 D37 -1.13077 0.00001 0.00000 0.00087 0.00087 -1.12990 D38 -3.07311 0.00002 0.00000 0.00088 0.00088 -3.07223 D39 0.60045 0.00003 0.00000 0.00066 0.00066 0.60112 D40 1.63809 -0.00002 0.00000 0.00074 0.00074 1.63882 D41 -0.30426 -0.00001 0.00000 0.00074 0.00074 -0.30351 D42 -2.91388 0.00000 0.00000 0.00053 0.00053 -2.91335 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-1.404739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941522 -2.073300 -1.336364 2 6 0 0.666268 -0.762078 -1.673128 3 6 0 0.723363 0.254120 -0.738980 4 6 0 -0.842300 -0.244892 0.631670 5 6 0 -1.367940 -1.409480 0.106599 6 6 0 -0.624934 -2.571903 0.033169 7 1 0 -0.144010 -0.312226 1.445238 8 1 0 -1.426114 0.656332 0.615078 9 1 0 1.459526 0.200181 0.041529 10 1 0 0.440806 1.251119 -1.020927 11 1 0 -1.043459 -3.440862 -0.439146 12 1 0 0.078422 -0.590103 -2.558270 13 1 0 1.691030 -2.270967 -0.592625 14 1 0 -2.215120 -1.319394 -0.551236 15 1 0 0.825416 -2.846389 -2.072706 16 1 0 0.086131 -2.782429 0.810398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412746 1.381504 0.000000 4 C 3.224632 2.802740 2.139858 0.000000 5 C 2.802930 2.779310 2.802877 1.381399 0.000000 6 C 2.139629 2.802520 3.224984 2.412557 1.381549 7 H 3.466564 3.253172 2.417414 1.074261 2.119888 8 H 4.106667 3.409669 2.572061 1.073927 2.128266 9 H 2.708438 2.120201 1.074262 2.417594 3.254199 10 H 3.376682 2.128183 1.073937 2.572059 3.409056 11 H 2.572037 3.409070 4.106634 3.376586 2.128295 12 H 2.106625 1.076389 2.106769 3.338056 3.140839 13 H 1.074235 2.119992 2.708110 3.467223 3.253978 14 H 3.339040 3.141916 3.338544 2.106765 1.076372 15 H 1.073940 2.128225 3.376743 4.106423 3.409529 16 H 2.417259 3.253656 3.468034 2.707955 2.120058 6 7 8 9 10 6 C 0.000000 7 H 2.707650 0.000000 8 H 3.376686 1.808608 0.000000 9 H 3.468357 2.191868 2.977239 0.000000 10 H 4.106387 2.977923 2.552582 1.808611 0.000000 11 H 1.073933 3.761419 4.247918 4.444454 4.955421 12 H 3.337334 4.019299 3.726576 3.048106 2.425870 13 H 2.417824 3.370003 4.443446 2.561702 3.761860 14 H 2.106893 3.047916 2.426173 4.020386 3.725868 15 H 2.571686 4.442713 4.956069 3.762137 4.247792 16 H 1.074254 2.560837 3.761663 3.372437 4.443991 11 12 13 14 15 11 H 0.000000 12 H 3.725068 0.000000 13 H 2.978194 3.047879 0.000000 14 H 2.426104 3.133749 4.020598 0.000000 15 H 2.552373 2.425819 1.808601 3.727122 0.000000 16 H 1.808554 4.019238 2.192206 3.047995 2.977066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069601 1.206511 0.178691 2 6 0 -1.389564 0.000417 -0.414132 3 6 0 -1.070283 -1.206235 0.177984 4 6 0 1.069575 -1.206409 0.178793 5 6 0 1.389746 -0.000446 -0.414004 6 6 0 1.070028 1.206148 0.178101 7 1 0 1.095068 -1.280074 1.250221 8 1 0 1.276062 -2.124348 -0.338962 9 1 0 -1.096800 -1.281197 1.249300 10 1 0 -1.276519 -2.123505 -0.341075 11 1 0 1.276625 2.123570 -0.340539 12 1 0 -1.566122 0.000889 -1.475942 13 1 0 -1.095905 1.280504 1.250052 14 1 0 1.567627 -0.000810 -1.475575 15 1 0 -1.275748 2.124286 -0.339516 16 1 0 1.096301 1.280763 1.249438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351261 3.7592591 2.3805585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8390850507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000016 0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802374 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040437 -0.000004533 -0.000015684 2 6 0.000038793 0.000055879 0.000060113 3 6 0.000004624 -0.000036655 -0.000104576 4 6 -0.000031497 -0.000010428 0.000035459 5 6 0.000013286 -0.000056734 0.000072340 6 6 -0.000006249 0.000031615 -0.000015066 7 1 -0.000015976 0.000012931 0.000002174 8 1 -0.000001559 0.000003133 -0.000017161 9 1 -0.000001669 -0.000006003 -0.000022811 10 1 -0.000003032 0.000000628 0.000006024 11 1 -0.000003644 0.000002904 -0.000009029 12 1 0.000025152 0.000018160 0.000009270 13 1 0.000011970 -0.000012052 0.000003015 14 1 0.000021593 0.000002032 -0.000008976 15 1 -0.000002111 0.000003239 0.000002510 16 1 -0.000009245 -0.000004115 0.000002398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104576 RMS 0.000028197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090423 RMS 0.000016452 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 13 14 15 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06736 0.00324 0.00920 0.01661 0.01952 Eigenvalues --- 0.02259 0.03179 0.04028 0.05245 0.05288 Eigenvalues --- 0.06324 0.06430 0.06646 0.06817 0.07213 Eigenvalues --- 0.07703 0.08224 0.08276 0.08347 0.08618 Eigenvalues --- 0.09633 0.09949 0.14754 0.15130 0.15233 Eigenvalues --- 0.15737 0.19250 0.26200 0.34430 0.34436 Eigenvalues --- 0.34438 0.34444 0.34458 0.34560 0.34608 Eigenvalues --- 0.34642 0.34780 0.35781 0.38860 0.41042 Eigenvalues --- 0.43947 0.558191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D42 1 0.59855 -0.47886 -0.15924 -0.15473 -0.15470 D33 D38 D17 R10 D5 1 -0.14861 0.14783 0.14241 0.13415 -0.13074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05953 -0.15473 -0.00002 -0.06736 2 R2 -0.61786 0.59855 0.00000 0.00324 3 R3 0.00429 -0.00690 0.00000 0.00920 4 R4 0.00550 -0.00399 0.00000 0.01661 5 R5 -0.05526 0.12942 -0.00001 0.01952 6 R6 0.00082 -0.01134 -0.00001 0.02259 7 R7 0.51321 -0.47886 0.00001 0.03179 8 R8 -0.00227 0.00279 0.00000 0.04028 9 R9 -0.00344 0.00334 -0.00001 0.05245 10 R10 -0.05671 0.13415 0.00001 0.05288 11 R11 -0.00227 0.00106 0.00000 0.06324 12 R12 -0.00344 0.00391 0.00000 0.06430 13 R13 0.06039 -0.15924 0.00000 0.06646 14 R14 0.00082 -0.00712 0.00001 0.06817 15 R15 0.00550 -0.00457 0.00000 0.07213 16 R16 0.00429 -0.00775 0.00000 0.07703 17 A1 0.07671 -0.08483 0.00000 0.08224 18 A2 -0.03737 0.04958 -0.00001 0.08276 19 A3 0.00728 0.03597 0.00000 0.08347 20 A4 0.00183 -0.11710 -0.00001 0.08618 21 A5 0.03565 -0.00083 -0.00001 0.09633 22 A6 -0.03201 0.01737 0.00000 0.09949 23 A7 0.01258 0.04190 0.00003 0.14754 24 A8 -0.01235 -0.00889 -0.00001 0.15130 25 A9 0.00338 -0.03724 0.00001 0.15233 26 A10 -0.12547 0.09832 0.00003 0.15737 27 A11 -0.00127 -0.03922 0.00000 0.19250 28 A12 0.05565 -0.03742 0.00009 0.26200 29 A13 0.05337 0.09376 0.00000 0.34430 30 A14 -0.07425 -0.00094 0.00000 0.34436 31 A15 0.02300 -0.02102 0.00000 0.34438 32 A16 -0.11081 0.09545 -0.00001 0.34444 33 A17 -0.01177 0.09640 0.00000 0.34458 34 A18 -0.02673 -0.00418 0.00001 0.34560 35 A19 0.01406 -0.02587 0.00001 0.34608 36 A20 0.03622 -0.05113 0.00001 0.34642 37 A21 0.02800 -0.01786 -0.00003 0.34780 38 A22 -0.00660 0.04485 -0.00003 0.35781 39 A23 0.01221 -0.04814 0.00004 0.38860 40 A24 -0.00234 -0.01737 0.00007 0.41042 41 A25 0.11123 -0.09298 0.00002 0.43947 42 A26 0.03636 -0.02064 -0.00007 0.55819 43 A27 -0.00073 -0.09697 0.000001000.00000 44 A28 -0.03757 0.03064 0.000001000.00000 45 A29 -0.01019 0.05365 0.000001000.00000 46 A30 -0.02956 0.02385 0.000001000.00000 47 D1 0.07205 -0.08720 0.000001000.00000 48 D2 0.06071 -0.06610 0.000001000.00000 49 D3 0.03645 0.08619 0.000001000.00000 50 D4 0.02512 0.10729 0.000001000.00000 51 D5 0.17383 -0.13074 0.000001000.00000 52 D6 0.16250 -0.10964 0.000001000.00000 53 D7 0.03523 0.01065 0.000001000.00000 54 D8 0.05370 -0.00152 0.000001000.00000 55 D9 0.02758 -0.00171 0.000001000.00000 56 D10 0.00962 0.01426 0.000001000.00000 57 D11 0.02810 0.00209 0.000001000.00000 58 D12 0.00197 0.00190 0.000001000.00000 59 D13 -0.01849 0.00523 0.000001000.00000 60 D14 -0.00002 -0.00694 0.000001000.00000 61 D15 -0.02614 -0.00713 0.000001000.00000 62 D16 -0.00183 -0.01476 0.000001000.00000 63 D17 -0.01369 0.14241 0.000001000.00000 64 D18 0.15230 -0.06487 0.000001000.00000 65 D19 0.00630 -0.03008 0.000001000.00000 66 D20 -0.00556 0.12708 0.000001000.00000 67 D21 0.16043 -0.08019 0.000001000.00000 68 D22 0.03078 0.00955 0.000001000.00000 69 D23 0.02364 0.02632 0.000001000.00000 70 D24 0.04647 0.02952 0.000001000.00000 71 D25 0.03752 0.00694 0.000001000.00000 72 D26 0.03038 0.02371 0.000001000.00000 73 D27 0.05321 0.02691 0.000001000.00000 74 D28 0.01066 0.00720 0.000001000.00000 75 D29 0.00352 0.02397 0.000001000.00000 76 D30 0.02635 0.02717 0.000001000.00000 77 D31 -0.06159 0.01431 0.000001000.00000 78 D32 -0.07112 0.08109 0.000001000.00000 79 D33 0.01382 -0.14861 0.000001000.00000 80 D34 0.00429 -0.08183 0.000001000.00000 81 D35 -0.15558 0.05187 0.000001000.00000 82 D36 -0.16511 0.11865 0.000001000.00000 83 D37 -0.08235 0.07132 0.000001000.00000 84 D38 -0.18797 0.14783 0.000001000.00000 85 D39 -0.02026 -0.08166 0.000001000.00000 86 D40 -0.06987 -0.00172 0.000001000.00000 87 D41 -0.17548 0.07479 0.000001000.00000 88 D42 -0.00777 -0.15470 0.000001000.00000 RFO step: Lambda0=5.699466725D-09 Lambda=-8.92428006D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012024 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00001 0.00000 0.00000 0.00000 2.61061 R2 4.04331 0.00001 0.00000 0.00021 0.00021 4.04353 R3 2.03001 0.00001 0.00000 0.00004 0.00004 2.03005 R4 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R5 2.61066 -0.00009 0.00000 -0.00015 -0.00015 2.61051 R6 2.03408 -0.00002 0.00000 -0.00003 -0.00003 2.03405 R7 4.04375 0.00006 0.00000 0.00013 0.00013 4.04388 R8 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R9 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R10 2.61047 0.00000 0.00000 0.00007 0.00007 2.61054 R11 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61075 -0.00004 0.00000 -0.00011 -0.00011 2.61064 R14 2.03405 -0.00001 0.00000 -0.00002 -0.00002 2.03403 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R16 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 A1 1.80425 0.00001 0.00000 0.00001 0.00001 1.80426 A2 2.07423 0.00000 0.00000 0.00007 0.00007 2.07431 A3 2.08814 0.00000 0.00000 0.00001 0.00001 2.08815 A4 1.59557 -0.00001 0.00000 -0.00014 -0.00014 1.59543 A5 1.76396 0.00000 0.00000 0.00001 0.00001 1.76397 A6 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A7 2.12363 0.00003 0.00000 0.00009 0.00009 2.12372 A8 2.04983 0.00000 0.00000 0.00010 0.00010 2.04993 A9 2.05002 -0.00003 0.00000 -0.00011 -0.00011 2.04990 A10 1.80426 0.00001 0.00000 0.00002 0.00002 1.80428 A11 2.07450 0.00000 0.00000 -0.00006 -0.00006 2.07444 A12 2.08803 0.00000 0.00000 -0.00001 -0.00001 2.08802 A13 1.59510 -0.00001 0.00000 0.00007 0.00007 1.59517 A14 1.76415 0.00001 0.00000 0.00000 0.00000 1.76415 A15 2.00166 0.00000 0.00000 0.00002 0.00002 2.00169 A16 1.80446 -0.00002 0.00000 -0.00004 -0.00004 1.80442 A17 1.59491 0.00001 0.00000 0.00010 0.00010 1.59501 A18 1.76416 0.00000 0.00000 -0.00008 -0.00008 1.76408 A19 2.07414 0.00000 0.00000 0.00007 0.00007 2.07421 A20 2.08834 0.00000 0.00000 -0.00004 -0.00004 2.08830 A21 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A22 2.12339 0.00004 0.00000 0.00016 0.00016 2.12355 A23 2.05018 -0.00002 0.00000 -0.00007 -0.00007 2.05011 A24 2.05017 -0.00002 0.00000 -0.00011 -0.00011 2.05007 A25 1.80461 0.00000 0.00000 -0.00005 -0.00005 1.80456 A26 1.76437 0.00000 0.00000 -0.00003 -0.00003 1.76434 A27 1.59497 0.00000 0.00000 -0.00003 -0.00003 1.59494 A28 2.08816 -0.00001 0.00000 -0.00003 -0.00003 2.08813 A29 2.07421 0.00000 0.00000 0.00007 0.00007 2.07428 A30 2.00158 0.00000 0.00000 0.00001 0.00001 2.00160 D1 1.13085 -0.00001 0.00000 -0.00003 -0.00003 1.13082 D2 -1.63701 0.00000 0.00000 -0.00024 -0.00024 -1.63725 D3 -0.60068 -0.00001 0.00000 0.00011 0.00011 -0.60057 D4 2.91465 0.00000 0.00000 -0.00010 -0.00010 2.91454 D5 3.07243 -0.00001 0.00000 0.00000 0.00000 3.07242 D6 0.30457 0.00000 0.00000 -0.00022 -0.00022 0.30435 D7 -0.00073 0.00000 0.00000 -0.00002 -0.00002 -0.00075 D8 2.17024 0.00000 0.00000 -0.00008 -0.00008 2.17016 D9 -2.09722 0.00000 0.00000 -0.00008 -0.00008 -2.09730 D10 2.09591 0.00001 0.00000 0.00002 0.00002 2.09592 D11 -2.01631 0.00000 0.00000 -0.00005 -0.00005 -2.01636 D12 -0.00059 0.00000 0.00000 -0.00004 -0.00004 -0.00063 D13 -2.17136 0.00000 0.00000 -0.00004 -0.00004 -2.17140 D14 -0.00040 0.00000 0.00000 -0.00011 -0.00011 -0.00050 D15 2.01533 0.00000 0.00000 -0.00010 -0.00010 2.01523 D16 -1.13010 0.00002 0.00000 0.00004 0.00004 -1.13006 D17 0.60095 0.00002 0.00000 0.00011 0.00011 0.60107 D18 -3.07186 0.00001 0.00000 0.00003 0.00003 -3.07184 D19 1.63772 0.00002 0.00000 0.00029 0.00029 1.63801 D20 -2.91441 0.00001 0.00000 0.00037 0.00037 -2.91404 D21 -0.30404 0.00001 0.00000 0.00028 0.00028 -0.30376 D22 -0.00082 0.00000 0.00000 0.00005 0.00005 -0.00078 D23 2.09556 0.00001 0.00000 0.00014 0.00014 2.09570 D24 -2.17185 0.00001 0.00000 0.00014 0.00014 -2.17170 D25 -2.09760 0.00001 0.00000 0.00009 0.00009 -2.09751 D26 -0.00121 0.00001 0.00000 0.00018 0.00018 -0.00104 D27 2.01457 0.00001 0.00000 0.00018 0.00018 2.01475 D28 2.16978 0.00001 0.00000 0.00005 0.00005 2.16982 D29 -2.01703 0.00001 0.00000 0.00014 0.00014 -2.01689 D30 -0.00125 0.00001 0.00000 0.00014 0.00014 -0.00110 D31 1.13057 -0.00001 0.00000 -0.00004 -0.00004 1.13053 D32 -1.63815 0.00001 0.00000 0.00005 0.00005 -1.63810 D33 -0.60026 -0.00001 0.00000 -0.00016 -0.00016 -0.60042 D34 2.91420 0.00001 0.00000 -0.00007 -0.00007 2.91413 D35 3.07263 -0.00002 0.00000 -0.00018 -0.00018 3.07245 D36 0.30391 0.00000 0.00000 -0.00009 -0.00009 0.30382 D37 -1.12990 0.00001 0.00000 0.00006 0.00006 -1.12983 D38 -3.07223 0.00002 0.00000 0.00015 0.00015 -3.07208 D39 0.60112 0.00002 0.00000 0.00003 0.00003 0.60114 D40 1.63882 -0.00001 0.00000 -0.00002 -0.00002 1.63880 D41 -0.30351 0.00000 0.00000 0.00007 0.00007 -0.30344 D42 -2.91335 0.00000 0.00000 -0.00006 -0.00006 -2.91340 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-4.177133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1396 3.362 1.5481 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5481 2.992 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3762 61.0378 90.4605 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8448 121.6516 109.1298 -DE/DX = 0.0 ! ! A3 A(2,1,15) 119.6415 121.8701 130.6758 -DE/DX = 0.0 ! ! A4 A(6,1,13) 91.4195 111.9561 109.6058 -DE/DX = 0.0 ! ! A5 A(6,1,15) 101.0675 98.0318 108.1899 -DE/DX = 0.0 ! ! A6 A(13,1,15) 114.6878 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6748 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,12) 117.4464 118.9816 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.4574 115.7271 118.9816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3762 100.0 61.8206 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.86 116.122 121.6516 -DE/DX = 0.0 ! ! A12 A(2,3,10) 119.6355 115.8119 121.8701 -DE/DX = 0.0 ! ! A13 A(4,3,9) 91.3925 109.6058 122.9118 -DE/DX = 0.0 ! ! A14 A(4,3,10) 101.0783 108.1899 87.5834 -DE/DX = 0.0 ! ! A15 A(9,3,10) 114.6868 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3877 100.0 67.2457 -DE/DX = 0.0 ! ! A17 A(3,4,7) 91.3817 109.6058 102.8276 -DE/DX = 0.0 ! ! A18 A(3,4,8) 101.0789 108.1899 100.895 -DE/DX = 0.0 ! ! A19 A(5,4,7) 118.8397 116.122 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,8) 119.653 115.8119 121.8701 -DE/DX = 0.0 ! ! A21 A(7,4,8) 114.6874 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6612 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4668 115.7271 118.9816 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4663 118.9816 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3964 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,11) 101.0907 98.0318 108.1899 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.385 111.9561 109.6058 -DE/DX = 0.0 ! ! A28 A(5,6,11) 119.6425 121.8701 115.8119 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8435 121.6516 116.122 -DE/DX = 0.0 ! ! A30 A(11,6,16) 114.6821 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7929 98.5417 116.0731 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -93.7938 -80.6381 -63.1304 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -34.4164 -0.714 5.0982 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 166.9969 -179.8938 -174.1054 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 176.037 179.564 -129.1852 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 17.4503 0.3842 51.6113 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0416 0.0 11.9734 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 124.3456 122.0966 133.5293 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -120.1618 -115.0588 -110.5333 -DE/DX = 0.0 ! ! D10 D(13,1,6,5) 120.0866 115.0588 122.5067 -DE/DX = 0.0 ! ! D11 D(13,1,6,11) -115.5262 -122.8446 -115.9374 -DE/DX = 0.0 ! ! D12 D(13,1,6,16) -0.0336 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -124.4099 -122.0966 -121.5559 -DE/DX = 0.0 ! ! D14 D(15,1,6,11) -0.0227 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(15,1,6,16) 115.4699 122.8446 115.9374 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.75 -118.5282 -112.4814 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 34.4322 -0.7564 0.714 -DE/DX = 0.0 ! ! D18 D(1,2,3,10) -176.0047 125.5338 -179.564 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 93.8344 60.6754 66.6984 -DE/DX = 0.0 ! ! D20 D(12,2,3,9) -166.9834 178.4471 179.8938 -DE/DX = 0.0 ! ! D21 D(12,2,3,10) -17.4203 -55.2626 -0.3842 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0473 0.0 2.4142 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) 120.0666 122.5067 121.6302 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) -124.4376 -121.5559 -117.7405 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -120.1834 -122.5067 -108.8325 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) -0.0696 0.0 10.3835 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) 115.4262 115.9374 131.0128 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) 124.319 121.5559 130.8864 -DE/DX = 0.0 ! ! D29 D(10,3,4,7) -115.5672 -115.9374 -109.8976 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) -0.0714 0.0 10.7317 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7769 118.5282 90.6768 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.859 -60.6754 -88.503 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -34.3926 0.7564 -0.714 -DE/DX = 0.0 ! ! D34 D(7,4,5,14) 166.9714 -178.4471 -179.8938 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) 176.0488 -125.5338 179.564 -DE/DX = 0.0 ! ! D36 D(8,4,5,14) 17.4128 55.2626 0.3842 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7384 -98.5417 -118.5282 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) -176.026 -179.564 125.5338 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.4415 0.714 -0.7564 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8977 80.6381 60.6754 -DE/DX = 0.0 ! ! D41 D(14,5,6,11) -17.39 -0.3842 -55.2626 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -166.9225 179.8938 178.4471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941522 -2.073300 -1.336364 2 6 0 0.666268 -0.762078 -1.673128 3 6 0 0.723363 0.254120 -0.738980 4 6 0 -0.842300 -0.244892 0.631670 5 6 0 -1.367940 -1.409480 0.106599 6 6 0 -0.624934 -2.571903 0.033169 7 1 0 -0.144010 -0.312226 1.445238 8 1 0 -1.426114 0.656332 0.615078 9 1 0 1.459526 0.200181 0.041529 10 1 0 0.440806 1.251119 -1.020927 11 1 0 -1.043459 -3.440862 -0.439146 12 1 0 0.078422 -0.590103 -2.558270 13 1 0 1.691030 -2.270967 -0.592625 14 1 0 -2.215120 -1.319394 -0.551236 15 1 0 0.825416 -2.846389 -2.072706 16 1 0 0.086131 -2.782429 0.810398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412746 1.381504 0.000000 4 C 3.224632 2.802740 2.139858 0.000000 5 C 2.802930 2.779310 2.802877 1.381399 0.000000 6 C 2.139629 2.802520 3.224984 2.412557 1.381549 7 H 3.466564 3.253172 2.417414 1.074261 2.119888 8 H 4.106667 3.409669 2.572061 1.073927 2.128266 9 H 2.708438 2.120201 1.074262 2.417594 3.254199 10 H 3.376682 2.128183 1.073937 2.572059 3.409056 11 H 2.572037 3.409070 4.106634 3.376586 2.128295 12 H 2.106625 1.076389 2.106769 3.338056 3.140839 13 H 1.074235 2.119992 2.708110 3.467223 3.253978 14 H 3.339040 3.141916 3.338544 2.106765 1.076372 15 H 1.073940 2.128225 3.376743 4.106423 3.409529 16 H 2.417259 3.253656 3.468034 2.707955 2.120058 6 7 8 9 10 6 C 0.000000 7 H 2.707650 0.000000 8 H 3.376686 1.808608 0.000000 9 H 3.468357 2.191868 2.977239 0.000000 10 H 4.106387 2.977923 2.552582 1.808611 0.000000 11 H 1.073933 3.761419 4.247918 4.444454 4.955421 12 H 3.337334 4.019299 3.726576 3.048106 2.425870 13 H 2.417824 3.370003 4.443446 2.561702 3.761860 14 H 2.106893 3.047916 2.426173 4.020386 3.725868 15 H 2.571686 4.442713 4.956069 3.762137 4.247792 16 H 1.074254 2.560837 3.761663 3.372437 4.443991 11 12 13 14 15 11 H 0.000000 12 H 3.725068 0.000000 13 H 2.978194 3.047879 0.000000 14 H 2.426104 3.133749 4.020598 0.000000 15 H 2.552373 2.425819 1.808601 3.727122 0.000000 16 H 1.808554 4.019238 2.192206 3.047995 2.977066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069601 1.206511 0.178691 2 6 0 -1.389564 0.000417 -0.414132 3 6 0 -1.070283 -1.206235 0.177984 4 6 0 1.069575 -1.206409 0.178793 5 6 0 1.389746 -0.000446 -0.414004 6 6 0 1.070028 1.206148 0.178101 7 1 0 1.095068 -1.280074 1.250221 8 1 0 1.276062 -2.124348 -0.338962 9 1 0 -1.096800 -1.281197 1.249300 10 1 0 -1.276519 -2.123505 -0.341075 11 1 0 1.276625 2.123570 -0.340539 12 1 0 -1.566122 0.000889 -1.475942 13 1 0 -1.095905 1.280504 1.250052 14 1 0 1.567627 -0.000810 -1.475575 15 1 0 -1.275748 2.124286 -0.339516 16 1 0 1.096301 1.280763 1.249438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351261 3.7592591 2.3805585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03908 -0.94468 -0.87850 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66474 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56344 -0.54063 -0.52290 -0.50441 -0.48524 Alpha occ. eigenvalues -- -0.47663 -0.31352 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26440 0.28737 0.30578 Alpha virt. eigenvalues -- 0.31838 0.34070 0.35700 0.37635 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42538 0.43025 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63302 0.84107 0.87176 0.96819 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00493 1.01013 1.07035 Alpha virt. eigenvalues -- 1.08308 1.09472 1.12987 1.16179 1.18653 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31740 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36832 1.37294 1.37362 1.40835 1.41341 Alpha virt. eigenvalues -- 1.43859 1.46674 1.47396 1.61234 1.78607 Alpha virt. eigenvalues -- 1.84849 1.86672 1.97391 2.11082 2.63469 Alpha virt. eigenvalues -- 2.69608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342287 0.439133 -0.105829 -0.020010 -0.033015 0.081232 2 C 0.439133 5.282018 0.439328 -0.033015 -0.086102 -0.033041 3 C -0.105829 0.439328 5.342267 0.081030 -0.033007 -0.020013 4 C -0.020010 -0.033015 0.081030 5.342217 0.439290 -0.105883 5 C -0.033015 -0.086102 -0.033007 0.439290 5.282132 0.439175 6 C 0.081232 -0.033041 -0.020013 -0.105883 0.439175 5.342240 7 H 0.000334 -0.000078 -0.016306 0.395217 -0.054340 0.000910 8 H 0.000120 0.000417 -0.009491 0.392462 -0.044205 0.003247 9 H 0.000907 -0.054283 0.395186 -0.016286 -0.000072 0.000332 10 H 0.003248 -0.044227 0.392457 -0.009487 0.000416 0.000120 11 H -0.009495 0.000418 0.000120 0.003248 -0.044211 0.392454 12 H -0.043483 0.407753 -0.043453 0.000475 -0.000291 0.000475 13 H 0.395188 -0.054316 0.000908 0.000333 -0.000071 -0.016288 14 H 0.000475 -0.000296 0.000472 -0.043439 0.407746 -0.043425 15 H 0.392457 -0.044215 0.003247 0.000120 0.000416 -0.009510 16 H -0.016307 -0.000077 0.000333 0.000909 -0.054309 0.395196 7 8 9 10 11 12 1 C 0.000334 0.000120 0.000907 0.003248 -0.009495 -0.043483 2 C -0.000078 0.000417 -0.054283 -0.044227 0.000418 0.407753 3 C -0.016306 -0.009491 0.395186 0.392457 0.000120 -0.043453 4 C 0.395217 0.392462 -0.016286 -0.009487 0.003248 0.000475 5 C -0.054340 -0.044205 -0.000072 0.000416 -0.044211 -0.000291 6 C 0.000910 0.003247 0.000332 0.000120 0.392454 0.000475 7 H 0.477456 -0.023480 -0.001578 0.000227 -0.000029 -0.000006 8 H -0.023480 0.468295 0.000226 -0.000082 -0.000059 -0.000007 9 H -0.001578 0.000226 0.477409 -0.023485 -0.000004 0.002372 10 H 0.000227 -0.000082 -0.023485 0.468331 -0.000001 -0.002369 11 H -0.000029 -0.000059 -0.000004 -0.000001 0.468342 -0.000007 12 H -0.000006 -0.000007 0.002372 -0.002369 -0.000007 0.469751 13 H -0.000069 -0.000004 0.001745 -0.000029 0.000227 0.002375 14 H 0.002373 -0.002365 -0.000006 -0.000007 -0.002366 0.000041 15 H -0.000004 -0.000001 -0.000029 -0.000059 -0.000082 -0.002369 16 H 0.001746 -0.000029 -0.000069 -0.000004 -0.023486 -0.000006 13 14 15 16 1 C 0.395188 0.000475 0.392457 -0.016307 2 C -0.054316 -0.000296 -0.044215 -0.000077 3 C 0.000908 0.000472 0.003247 0.000333 4 C 0.000333 -0.043439 0.000120 0.000909 5 C -0.000071 0.407746 0.000416 -0.054309 6 C -0.016288 -0.043425 -0.009510 0.395196 7 H -0.000069 0.002373 -0.000004 0.001746 8 H -0.000004 -0.002365 -0.000001 -0.000029 9 H 0.001745 -0.000006 -0.000029 -0.000069 10 H -0.000029 -0.000007 -0.000059 -0.000004 11 H 0.000227 -0.002366 -0.000082 -0.023486 12 H 0.002375 0.000041 -0.002369 -0.000006 13 H 0.477450 -0.000006 -0.023480 -0.001577 14 H -0.000006 0.469668 -0.000007 0.002372 15 H -0.023480 -0.000007 0.468316 0.000226 16 H -0.001577 0.002372 0.000226 0.477430 Mulliken charges: 1 1 C -0.427241 2 C -0.219418 3 C -0.427249 4 C -0.427180 5 C -0.219551 6 C -0.427218 7 H 0.217626 8 H 0.214956 9 H 0.217635 10 H 0.214950 11 H 0.214931 12 H 0.208747 13 H 0.217615 14 H 0.208770 15 H 0.214972 16 H 0.217655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005345 2 C -0.010671 3 C 0.005336 4 C 0.005402 5 C -0.010781 6 C 0.005369 Electronic spatial extent (au): = 587.7414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7158 ZZ= -36.1429 XY= 0.0009 XZ= -0.0030 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1784 ZZ= 2.7514 XY= 0.0009 XZ= -0.0030 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0019 ZZZ= 1.4120 XYY= 0.0008 XXY= 0.0014 XXZ= -2.2477 XZZ= 0.0002 YZZ= -0.0001 YYZ= -1.4205 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1110 YYYY= -307.7386 ZZZZ= -89.1503 XXXY= 0.0064 XXXZ= -0.0227 YYYX= -0.0056 YYYZ= -0.0008 ZZZX= -0.0068 ZZZY= -0.0012 XXYY= -116.4538 XXZZ= -75.9905 YYZZ= -68.2356 XXYZ= 0.0010 YYXZ= -0.0023 ZZXY= 0.0052 N-N= 2.288390850507D+02 E-N=-9.960237525057D+02 KE= 2.312135043504D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|JS4211|27-Nov-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||JS_anti_react_qst2_OPTF REQ||0,1|C,0.9415219602,-2.0732999613,-1.3363638551|C,0.6662681756,-0. 7620783011,-1.6731283849|C,0.723363137,0.2541197151,-0.7389797189|C,-0 .8422996432,-0.2448919288,0.6316699472|C,-1.3679403938,-1.409479797,0. 1065991615|C,-0.6249343832,-2.5719029399,0.0331689001|H,-0.1440095127, -0.3122256988,1.4452378886|H,-1.4261138909,0.6563321944,0.6150781265|H ,1.4595262553,0.200181339,0.0415292479|H,0.4408060559,1.2511191056,-1. 0209267833|H,-1.0434585483,-3.4408616543,-0.4391455531|H,0.0784221416, -0.5901030818,-2.5582697945|H,1.691030073,-2.2709665603,-0.5926254649| H,-2.2151196542,-1.3193941259,-0.5512363842|H,0.8254159738,-2.84638864 2,-2.0727060158|H,0.0861314539,-2.782428563,0.8103981027||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=4.785e-009|RMSF=2.820e-005 |Dipole=0.0419871,-0.0077333,0.0454421|Quadrupole=-1.4073003,1.9899733 ,-0.582673,-1.1286119,3.0177445,1.0401364|PG=C01 [X(C6H10)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 12:17:20 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" -------------------------- JS_anti_react_qst2_OPTFREQ -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9415219602,-2.0732999613,-1.3363638551 C,0,0.6662681756,-0.7620783011,-1.6731283849 C,0,0.723363137,0.2541197151,-0.7389797189 C,0,-0.8422996432,-0.2448919288,0.6316699472 C,0,-1.3679403938,-1.409479797,0.1065991615 C,0,-0.6249343832,-2.5719029399,0.0331689001 H,0,-0.1440095127,-0.3122256988,1.4452378886 H,0,-1.4261138909,0.6563321944,0.6150781265 H,0,1.4595262553,0.200181339,0.0415292479 H,0,0.4408060559,1.2511191056,-1.0209267833 H,0,-1.0434585483,-3.4408616543,-0.4391455531 H,0,0.0784221416,-0.5901030818,-2.5582697945 H,0,1.691030073,-2.2709665603,-0.5926254649 H,0,-2.2151196542,-1.3193941259,-0.5512363842 H,0,0.8254159738,-2.846388642,-2.0727060158 H,0,0.0861314539,-2.782428563,0.8103981027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3762 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 118.8448 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 119.6415 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 91.4195 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 101.0675 calculate D2E/DX2 analytically ! ! A6 A(13,1,15) 114.6878 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6748 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 117.4464 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 117.4574 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3762 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.86 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 119.6355 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 91.3925 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 101.0783 calculate D2E/DX2 analytically ! ! A15 A(9,3,10) 114.6868 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3877 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 91.3817 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 101.0789 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 118.8397 calculate D2E/DX2 analytically ! ! A20 A(5,4,8) 119.653 calculate D2E/DX2 analytically ! ! A21 A(7,4,8) 114.6874 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6612 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4668 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4663 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3964 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 101.0907 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.385 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 119.6425 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8435 calculate D2E/DX2 analytically ! ! A30 A(11,6,16) 114.6821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -93.7938 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -34.4164 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 166.9969 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 176.037 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) 17.4503 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0416 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 124.3456 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -120.1618 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,5) 120.0866 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,11) -115.5262 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,16) -0.0336 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -124.4099 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,11) -0.0227 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,16) 115.4699 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.75 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 34.4322 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,10) -176.0047 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 93.8344 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,9) -166.9834 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,10) -17.4203 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0473 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,7) 120.0666 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) -124.4376 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -120.1834 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) -0.0696 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) 115.4262 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) 124.319 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,7) -115.5672 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,8) -0.0714 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7769 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.859 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) -34.3926 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,14) 166.9714 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,6) 176.0488 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,14) 17.4128 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7384 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,11) -176.026 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 34.4415 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8977 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,11) -17.39 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -166.9225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941522 -2.073300 -1.336364 2 6 0 0.666268 -0.762078 -1.673128 3 6 0 0.723363 0.254120 -0.738980 4 6 0 -0.842300 -0.244892 0.631670 5 6 0 -1.367940 -1.409480 0.106599 6 6 0 -0.624934 -2.571903 0.033169 7 1 0 -0.144010 -0.312226 1.445238 8 1 0 -1.426114 0.656332 0.615078 9 1 0 1.459526 0.200181 0.041529 10 1 0 0.440806 1.251119 -1.020927 11 1 0 -1.043459 -3.440862 -0.439146 12 1 0 0.078422 -0.590103 -2.558270 13 1 0 1.691030 -2.270967 -0.592625 14 1 0 -2.215120 -1.319394 -0.551236 15 1 0 0.825416 -2.846389 -2.072706 16 1 0 0.086131 -2.782429 0.810398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412746 1.381504 0.000000 4 C 3.224632 2.802740 2.139858 0.000000 5 C 2.802930 2.779310 2.802877 1.381399 0.000000 6 C 2.139629 2.802520 3.224984 2.412557 1.381549 7 H 3.466564 3.253172 2.417414 1.074261 2.119888 8 H 4.106667 3.409669 2.572061 1.073927 2.128266 9 H 2.708438 2.120201 1.074262 2.417594 3.254199 10 H 3.376682 2.128183 1.073937 2.572059 3.409056 11 H 2.572037 3.409070 4.106634 3.376586 2.128295 12 H 2.106625 1.076389 2.106769 3.338056 3.140839 13 H 1.074235 2.119992 2.708110 3.467223 3.253978 14 H 3.339040 3.141916 3.338544 2.106765 1.076372 15 H 1.073940 2.128225 3.376743 4.106423 3.409529 16 H 2.417259 3.253656 3.468034 2.707955 2.120058 6 7 8 9 10 6 C 0.000000 7 H 2.707650 0.000000 8 H 3.376686 1.808608 0.000000 9 H 3.468357 2.191868 2.977239 0.000000 10 H 4.106387 2.977923 2.552582 1.808611 0.000000 11 H 1.073933 3.761419 4.247918 4.444454 4.955421 12 H 3.337334 4.019299 3.726576 3.048106 2.425870 13 H 2.417824 3.370003 4.443446 2.561702 3.761860 14 H 2.106893 3.047916 2.426173 4.020386 3.725868 15 H 2.571686 4.442713 4.956069 3.762137 4.247792 16 H 1.074254 2.560837 3.761663 3.372437 4.443991 11 12 13 14 15 11 H 0.000000 12 H 3.725068 0.000000 13 H 2.978194 3.047879 0.000000 14 H 2.426104 3.133749 4.020598 0.000000 15 H 2.552373 2.425819 1.808601 3.727122 0.000000 16 H 1.808554 4.019238 2.192206 3.047995 2.977066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069601 1.206511 0.178691 2 6 0 -1.389564 0.000417 -0.414132 3 6 0 -1.070283 -1.206235 0.177984 4 6 0 1.069575 -1.206409 0.178793 5 6 0 1.389746 -0.000446 -0.414004 6 6 0 1.070028 1.206148 0.178101 7 1 0 1.095068 -1.280074 1.250221 8 1 0 1.276062 -2.124348 -0.338962 9 1 0 -1.096800 -1.281197 1.249300 10 1 0 -1.276519 -2.123505 -0.341075 11 1 0 1.276625 2.123570 -0.340539 12 1 0 -1.566122 0.000889 -1.475942 13 1 0 -1.095905 1.280504 1.250052 14 1 0 1.567627 -0.000810 -1.475575 15 1 0 -1.275748 2.124286 -0.339516 16 1 0 1.096301 1.280763 1.249438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351261 3.7592591 2.3805585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8390850507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_boat_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802374 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-03 6.12D-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= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.05D-12 3.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.02D-13 7.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03908 -0.94468 -0.87850 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66474 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56344 -0.54063 -0.52290 -0.50441 -0.48524 Alpha occ. eigenvalues -- -0.47663 -0.31352 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26440 0.28737 0.30578 Alpha virt. eigenvalues -- 0.31838 0.34070 0.35700 0.37635 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42538 0.43025 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63302 0.84107 0.87176 0.96819 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00493 1.01013 1.07035 Alpha virt. eigenvalues -- 1.08308 1.09472 1.12987 1.16179 1.18653 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31740 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36832 1.37294 1.37362 1.40835 1.41341 Alpha virt. eigenvalues -- 1.43859 1.46674 1.47396 1.61234 1.78607 Alpha virt. eigenvalues -- 1.84849 1.86672 1.97391 2.11082 2.63469 Alpha virt. eigenvalues -- 2.69608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342287 0.439133 -0.105829 -0.020010 -0.033015 0.081232 2 C 0.439133 5.282018 0.439328 -0.033015 -0.086102 -0.033041 3 C -0.105829 0.439328 5.342267 0.081030 -0.033007 -0.020013 4 C -0.020010 -0.033015 0.081030 5.342217 0.439290 -0.105883 5 C -0.033015 -0.086102 -0.033007 0.439290 5.282132 0.439175 6 C 0.081232 -0.033041 -0.020013 -0.105883 0.439175 5.342240 7 H 0.000334 -0.000078 -0.016306 0.395217 -0.054340 0.000910 8 H 0.000120 0.000417 -0.009491 0.392462 -0.044205 0.003247 9 H 0.000907 -0.054283 0.395186 -0.016286 -0.000072 0.000332 10 H 0.003248 -0.044227 0.392457 -0.009487 0.000416 0.000120 11 H -0.009495 0.000418 0.000120 0.003248 -0.044211 0.392454 12 H -0.043483 0.407753 -0.043453 0.000475 -0.000291 0.000475 13 H 0.395188 -0.054316 0.000908 0.000333 -0.000071 -0.016288 14 H 0.000475 -0.000296 0.000472 -0.043439 0.407746 -0.043425 15 H 0.392457 -0.044215 0.003247 0.000120 0.000416 -0.009510 16 H -0.016307 -0.000077 0.000333 0.000909 -0.054309 0.395196 7 8 9 10 11 12 1 C 0.000334 0.000120 0.000907 0.003248 -0.009495 -0.043483 2 C -0.000078 0.000417 -0.054283 -0.044227 0.000418 0.407753 3 C -0.016306 -0.009491 0.395186 0.392457 0.000120 -0.043453 4 C 0.395217 0.392462 -0.016286 -0.009487 0.003248 0.000475 5 C -0.054340 -0.044205 -0.000072 0.000416 -0.044211 -0.000291 6 C 0.000910 0.003247 0.000332 0.000120 0.392454 0.000475 7 H 0.477456 -0.023480 -0.001578 0.000227 -0.000029 -0.000006 8 H -0.023480 0.468295 0.000226 -0.000082 -0.000059 -0.000007 9 H -0.001578 0.000226 0.477409 -0.023485 -0.000004 0.002372 10 H 0.000227 -0.000082 -0.023485 0.468331 -0.000001 -0.002369 11 H -0.000029 -0.000059 -0.000004 -0.000001 0.468342 -0.000007 12 H -0.000006 -0.000007 0.002372 -0.002369 -0.000007 0.469751 13 H -0.000069 -0.000004 0.001745 -0.000029 0.000227 0.002375 14 H 0.002373 -0.002365 -0.000006 -0.000007 -0.002366 0.000041 15 H -0.000004 -0.000001 -0.000029 -0.000059 -0.000082 -0.002369 16 H 0.001746 -0.000029 -0.000069 -0.000004 -0.023486 -0.000006 13 14 15 16 1 C 0.395188 0.000475 0.392457 -0.016307 2 C -0.054316 -0.000296 -0.044215 -0.000077 3 C 0.000908 0.000472 0.003247 0.000333 4 C 0.000333 -0.043439 0.000120 0.000909 5 C -0.000071 0.407746 0.000416 -0.054309 6 C -0.016288 -0.043425 -0.009510 0.395196 7 H -0.000069 0.002373 -0.000004 0.001746 8 H -0.000004 -0.002365 -0.000001 -0.000029 9 H 0.001745 -0.000006 -0.000029 -0.000069 10 H -0.000029 -0.000007 -0.000059 -0.000004 11 H 0.000227 -0.002366 -0.000082 -0.023486 12 H 0.002375 0.000041 -0.002369 -0.000006 13 H 0.477450 -0.000006 -0.023480 -0.001577 14 H -0.000006 0.469668 -0.000007 0.002372 15 H -0.023480 -0.000007 0.468316 0.000226 16 H -0.001577 0.002372 0.000226 0.477430 Mulliken charges: 1 1 C -0.427241 2 C -0.219418 3 C -0.427249 4 C -0.427180 5 C -0.219551 6 C -0.427218 7 H 0.217626 8 H 0.214956 9 H 0.217635 10 H 0.214950 11 H 0.214931 12 H 0.208747 13 H 0.217615 14 H 0.208770 15 H 0.214972 16 H 0.217655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005345 2 C -0.010671 3 C 0.005336 4 C 0.005402 5 C -0.010781 6 C 0.005369 APT charges: 1 1 C 0.064474 2 C -0.168955 3 C 0.064246 4 C 0.064414 5 C -0.168962 6 C 0.064337 7 H 0.003690 8 H 0.004995 9 H 0.003733 10 H 0.004961 11 H 0.004899 12 H 0.022914 13 H 0.003657 14 H 0.022949 15 H 0.004960 16 H 0.003688 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073091 2 C -0.146040 3 C 0.072939 4 C 0.073099 5 C -0.146014 6 C 0.072925 Electronic spatial extent (au): = 587.7414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7158 ZZ= -36.1429 XY= 0.0009 XZ= -0.0030 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1784 ZZ= 2.7514 XY= 0.0009 XZ= -0.0030 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0019 ZZZ= 1.4120 XYY= 0.0008 XXY= 0.0014 XXZ= -2.2477 XZZ= 0.0002 YZZ= -0.0001 YYZ= -1.4205 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1110 YYYY= -307.7386 ZZZZ= -89.1503 XXXY= 0.0064 XXXZ= -0.0227 YYYX= -0.0056 YYYZ= -0.0008 ZZZX= -0.0068 ZZZY= -0.0012 XXYY= -116.4538 XXZZ= -75.9905 YYZZ= -68.2356 XXYZ= 0.0010 YYXZ= -0.0023 ZZXY= 0.0052 N-N= 2.288390850507D+02 E-N=-9.960237526232D+02 KE= 2.312135043968D+02 Exact polarizability: 63.736 0.006 74.231 -0.006 -0.004 50.335 Approx polarizability: 59.551 0.006 74.152 -0.007 -0.005 47.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1737 -2.8843 -0.0003 0.0003 0.0004 0.2377 Low frequencies --- 5.4049 155.3627 382.1601 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2503726 1.1582709 0.3271558 Diagonal vibrational hyperpolarizability: -0.0008892 0.0357388 -0.5228557 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.1737 155.3627 382.1601 Red. masses -- 8.4544 2.2248 5.3907 Frc consts -- 3.5162 0.0316 0.4639 IR Inten -- 1.6270 0.0000 0.0610 Raman Activ -- 27.0341 0.1937 42.0029 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 8 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 9 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 10 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 13 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 14 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 15 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 16 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2787 441.9964 459.4339 Red. masses -- 4.5465 2.1413 2.1537 Frc consts -- 0.4185 0.2465 0.2678 IR Inten -- 0.0000 12.2332 0.0065 Raman Activ -- 21.0732 18.1707 1.7805 Depolar (P) -- 0.7500 0.7500 0.1191 Depolar (U) -- 0.8571 0.8571 0.2129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.16 0.00 -0.01 0.13 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.11 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 7 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.19 0.06 8 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.13 9 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.17 0.22 0.06 10 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.15 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.13 12 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.46 0.00 -0.18 13 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.17 -0.22 0.06 14 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.48 0.00 -0.17 15 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.15 16 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.19 0.06 7 8 9 A A A Frequencies -- 459.8944 494.3538 858.5766 Red. masses -- 1.7184 1.8145 1.4368 Frc consts -- 0.2141 0.2613 0.6240 IR Inten -- 2.7609 0.0410 0.1274 Raman Activ -- 0.6453 8.2013 5.1406 Depolar (P) -- 0.7454 0.1994 0.7299 Depolar (U) -- 0.8541 0.3325 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.03 0.05 -0.08 0.02 0.00 0.03 -0.01 2 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 0.09 0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 4 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 -0.04 -0.01 5 6 -0.02 0.00 0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 0.03 -0.02 7 1 0.08 -0.37 -0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 8 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 9 1 0.10 0.36 0.05 0.12 0.32 0.04 0.21 0.08 0.00 10 1 -0.04 -0.04 0.27 -0.01 -0.03 0.25 -0.38 -0.03 0.12 11 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 0.38 0.03 0.13 12 1 -0.15 0.00 -0.09 -0.31 0.00 -0.04 -0.23 0.00 0.07 13 1 0.10 -0.36 0.05 0.12 -0.32 0.04 0.21 -0.08 -0.01 14 1 -0.11 0.00 0.10 0.32 0.00 -0.04 0.23 0.00 0.07 15 1 -0.03 0.04 0.27 -0.01 0.03 0.25 -0.38 0.03 0.13 16 1 0.08 0.37 -0.05 -0.12 -0.32 0.04 -0.21 -0.08 -0.01 10 11 12 A A A Frequencies -- 865.5316 872.1364 886.0794 Red. masses -- 1.2603 1.4577 1.0883 Frc consts -- 0.5563 0.6533 0.5035 IR Inten -- 16.0022 71.9285 7.3261 Raman Activ -- 1.1417 6.2381 0.6173 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 0.04 -0.03 0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 0.37 -0.12 0.03 0.13 -0.02 0.02 0.19 -0.18 0.02 8 1 0.29 0.06 -0.04 -0.37 -0.01 -0.04 -0.37 0.07 -0.20 9 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 -0.19 -0.18 0.01 10 1 -0.29 0.06 -0.04 -0.39 0.01 0.04 0.37 0.07 -0.20 11 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 0.36 0.07 0.20 12 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 13 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 0.19 -0.18 -0.02 14 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 -0.09 0.00 15 1 0.30 0.06 0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 16 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 -0.19 -0.18 -0.02 13 14 15 A A A Frequencies -- 981.2970 1085.2779 1105.7843 Red. masses -- 1.2297 1.0422 1.8284 Frc consts -- 0.6976 0.7232 1.3173 IR Inten -- 0.0000 0.0000 2.6512 Raman Activ -- 0.7820 3.8373 7.1649 Depolar (P) -- 0.7500 0.7500 0.0470 Depolar (U) -- 0.8571 0.8571 0.0898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 4 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 7 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 8 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 9 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 10 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 11 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 12 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 13 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 14 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 15 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 16 17 18 A A A Frequencies -- 1119.3454 1131.1109 1160.7394 Red. masses -- 1.0766 1.9136 1.2599 Frc consts -- 0.7947 1.4425 1.0001 IR Inten -- 0.2043 26.4299 0.1539 Raman Activ -- 0.0001 0.1137 19.2969 Depolar (P) -- 0.7481 0.7500 0.3205 Depolar (U) -- 0.8559 0.8571 0.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 7 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 8 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 9 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 10 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.35 0.20 -0.10 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 12 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 13 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 14 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 15 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 16 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 19 20 21 A A A Frequencies -- 1162.5736 1188.2850 1198.2486 Red. masses -- 1.2211 1.2184 1.2364 Frc consts -- 0.9724 1.0136 1.0459 IR Inten -- 31.5077 0.0004 0.0002 Raman Activ -- 2.9765 5.3963 6.9332 Depolar (P) -- 0.7499 0.1489 0.7500 Depolar (U) -- 0.8571 0.2592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 8 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 9 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 10 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 11 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 13 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 14 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 15 1 0.35 0.07 -0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 16 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 22 23 24 A A A Frequencies -- 1218.5831 1396.4228 1403.1279 Red. masses -- 1.2705 1.4488 2.0927 Frc consts -- 1.1116 1.6646 2.4275 IR Inten -- 20.4028 3.5378 2.1041 Raman Activ -- 3.2440 7.0467 2.6178 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.07 -0.42 0.07 8 1 -0.13 0.05 -0.09 -0.12 -0.09 0.06 0.15 0.07 -0.04 9 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.06 10 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.16 -0.07 0.04 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.01 0.18 13 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.07 -0.42 -0.07 14 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 -0.18 15 1 -0.13 0.05 0.09 -0.12 -0.09 -0.06 0.15 0.07 0.04 16 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 25 26 27 A A A Frequencies -- 1417.6947 1423.4293 1582.9354 Red. masses -- 1.8754 1.3472 1.3354 Frc consts -- 2.2208 1.6083 1.9715 IR Inten -- 0.1055 0.0001 10.4121 Raman Activ -- 9.9383 8.8481 0.0172 Depolar (P) -- 0.0499 0.7497 0.7496 Depolar (U) -- 0.0951 0.8569 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.09 -0.02 0.04 0.05 -0.02 -0.01 0.03 7 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 8 1 -0.10 -0.08 0.06 -0.02 0.05 -0.06 -0.08 -0.19 0.24 9 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 10 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 11 1 -0.11 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 0.02 -0.01 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 13 1 -0.20 -0.38 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 14 1 -0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 16 1 0.20 -0.40 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.7117 1671.4283 1687.0356 Red. masses -- 1.1985 1.2690 1.4925 Frc consts -- 1.8070 2.0887 2.5027 IR Inten -- 0.0000 0.5774 0.4157 Raman Activ -- 9.3326 3.5449 22.8927 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.01 4 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 7 1 -0.05 0.26 0.03 0.04 -0.32 -0.06 0.08 -0.26 -0.04 8 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.04 0.19 9 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.08 -0.26 -0.04 10 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.04 0.19 11 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.11 -0.34 12 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 13 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.11 -0.40 0.06 14 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 15 1 -0.03 -0.19 -0.31 -0.03 -0.16 -0.33 0.06 -0.11 -0.34 16 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.40 0.06 31 32 33 A A A Frequencies -- 1687.1609 1747.4436 3301.9639 Red. masses -- 1.2495 2.8524 1.0710 Frc consts -- 2.0955 5.1318 6.8797 IR Inten -- 8.1250 0.0000 0.3986 Raman Activ -- 11.0695 22.1547 20.6685 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 -0.02 0.00 2 6 -0.02 0.02 -0.02 0.00 -0.22 0.00 -0.01 0.00 -0.05 3 6 0.00 -0.07 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 0.02 0.02 -0.02 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 0.02 0.00 7 1 -0.08 0.38 0.07 -0.02 0.30 0.07 0.00 0.01 -0.20 8 1 0.00 0.17 -0.38 -0.01 0.00 -0.20 -0.05 0.22 0.13 9 1 0.08 0.38 0.07 -0.01 -0.30 -0.08 0.00 -0.01 0.20 10 1 0.00 0.17 -0.38 -0.01 0.00 0.20 -0.05 -0.22 -0.13 11 1 0.02 -0.14 -0.27 0.01 0.00 0.20 -0.04 -0.21 0.12 12 1 0.00 -0.05 -0.03 0.00 0.38 0.00 0.09 0.00 0.54 13 1 0.05 -0.25 0.05 0.01 -0.30 0.07 0.00 0.01 0.18 14 1 0.00 -0.05 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.53 15 1 -0.02 -0.14 -0.27 0.01 0.00 -0.20 -0.05 0.21 -0.13 16 1 -0.05 -0.25 0.05 0.01 0.30 -0.07 0.00 -0.01 -0.18 34 35 36 A A A Frequencies -- 3302.8003 3307.2550 3308.9011 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8061 6.9701 6.9371 IR Inten -- 0.0024 27.4352 31.0623 Raman Activ -- 26.9621 77.6107 2.2284 Depolar (P) -- 0.7500 0.7005 0.7490 Depolar (U) -- 0.8571 0.8238 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.05 0.01 0.00 0.03 3 6 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 0.02 -0.02 4 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 -0.04 6 6 0.00 0.03 0.02 0.00 0.01 0.00 0.00 0.02 0.02 7 1 0.00 -0.02 0.39 0.00 0.00 -0.07 0.00 0.02 -0.34 8 1 0.05 -0.26 -0.15 -0.03 0.16 0.09 -0.03 0.16 0.10 9 1 0.00 0.02 -0.39 0.00 0.00 -0.05 0.00 -0.02 0.35 10 1 0.05 0.26 0.15 0.03 0.14 0.08 -0.03 -0.17 -0.10 11 1 -0.05 -0.26 0.16 -0.03 -0.16 0.09 -0.03 -0.17 0.10 12 1 0.00 0.00 0.01 -0.11 0.00 -0.65 -0.07 0.00 -0.39 13 1 0.00 0.02 0.39 0.00 0.00 -0.05 0.00 0.02 0.35 14 1 0.00 0.00 -0.02 0.11 0.00 -0.64 -0.07 0.00 0.43 15 1 -0.05 0.26 -0.16 0.03 -0.14 0.08 -0.03 0.17 -0.10 16 1 0.00 -0.02 -0.39 0.00 0.00 -0.07 0.00 -0.02 -0.35 37 38 39 A A A Frequencies -- 3317.4488 3324.5790 3379.7529 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9314 7.5043 IR Inten -- 30.9060 1.1279 0.0002 Raman Activ -- 0.2731 361.7248 23.5514 Depolar (P) -- 0.7262 0.0785 0.7500 Depolar (U) -- 0.8414 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 4 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 7 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 -0.03 0.30 8 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 9 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.31 10 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 11 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 12 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 13 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 14 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.06 -0.29 0.17 -0.06 0.26 -0.15 0.07 -0.34 0.19 16 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 40 41 42 A A A Frequencies -- 3383.8521 3396.7922 3403.6185 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5810 12.5832 40.0674 Raman Activ -- 36.0275 91.9640 97.9081 Depolar (P) -- 0.7500 0.7500 0.6031 Depolar (U) -- 0.8571 0.8571 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 8 1 -0.07 0.33 0.18 0.07 -0.32 -0.17 0.06 -0.30 -0.17 9 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 10 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 11 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 13 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 14 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 15 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 16 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 ------------------- - 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 -- 397.94730 480.07896 758.11672 X 1.00000 0.00010 -0.00002 Y -0.00010 1.00000 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11425 Rotational constants (GHZ): 4.53513 3.75926 2.38056 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.7 (Joules/Mol) 95.30298 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.53 549.84 568.72 635.93 661.02 (Kelvin) 661.68 711.26 1235.30 1245.31 1254.81 1274.87 1411.87 1561.47 1590.97 1610.49 1627.41 1670.04 1672.68 1709.67 1724.01 1753.27 2009.14 2018.79 2039.74 2047.99 2277.49 2301.63 2404.81 2427.26 2427.45 2514.18 4750.78 4751.99 4758.40 4760.76 4773.06 4783.32 4862.70 4868.60 4887.22 4897.04 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123031 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.558 74.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.596 8.937 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257021D-56 -56.590031 -130.303361 Total V=0 0.185120D+14 13.267454 30.549441 Vib (Bot) 0.645488D-69 -69.190112 -159.316120 Vib (Bot) 1 0.130308D+01 0.114971 0.264731 Vib (Bot) 2 0.472399D+00 -0.325691 -0.749931 Vib (Bot) 3 0.452466D+00 -0.344414 -0.793043 Vib (Bot) 4 0.390492D+00 -0.408388 -0.940347 Vib (Bot) 5 0.370386D+00 -0.431346 -0.993211 Vib (Bot) 6 0.369874D+00 -0.431946 -0.994593 Vib (Bot) 7 0.334123D+00 -0.476094 -1.096246 Vib (V=0) 0.464914D+01 0.667373 1.536682 Vib (V=0) 1 0.189571D+01 0.277773 0.639595 Vib (V=0) 2 0.118787D+01 0.074768 0.172159 Vib (V=0) 3 0.117433D+01 0.069791 0.160701 Vib (V=0) 4 0.113442D+01 0.054772 0.126118 Vib (V=0) 5 0.112224D+01 0.050087 0.115329 Vib (V=0) 6 0.112194D+01 0.049969 0.115057 Vib (V=0) 7 0.110136D+01 0.041931 0.096549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136233D+06 5.134284 11.822125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040432 -0.000004531 -0.000015687 2 6 0.000038789 0.000055874 0.000060114 3 6 0.000004627 -0.000036656 -0.000104574 4 6 -0.000031493 -0.000010428 0.000035457 5 6 0.000013286 -0.000056736 0.000072342 6 6 -0.000006247 0.000031616 -0.000015064 7 1 -0.000015976 0.000012930 0.000002175 8 1 -0.000001561 0.000003134 -0.000017161 9 1 -0.000001669 -0.000006002 -0.000022812 10 1 -0.000003033 0.000000630 0.000006024 11 1 -0.000003645 0.000002905 -0.000009030 12 1 0.000025151 0.000018160 0.000009271 13 1 0.000011969 -0.000012051 0.000003014 14 1 0.000021592 0.000002032 -0.000008978 15 1 -0.000002112 0.000003238 0.000002511 16 1 -0.000009245 -0.000004115 0.000002398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104574 RMS 0.000028197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090421 RMS 0.000016452 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 --- -0.07806 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04997 0.05487 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06917 0.07538 Eigenvalues --- 0.08523 0.08742 0.10160 0.13077 0.13195 Eigenvalues --- 0.14242 0.16302 0.22108 0.38555 0.38610 Eigenvalues --- 0.38962 0.39087 0.39273 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40183 0.40263 0.48012 Eigenvalues --- 0.48492 0.57770 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55524 -0.55510 -0.15008 -0.15003 0.15002 R10 D42 D20 D34 D4 1 0.14997 -0.11754 0.11739 -0.11739 0.11732 Angle between quadratic step and forces= 70.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057592 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00001 0.00000 -0.00006 -0.00006 2.61055 R2 4.04331 0.00001 0.00000 0.00067 0.00067 4.04398 R3 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R4 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R5 2.61066 -0.00009 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R7 4.04375 0.00006 0.00000 0.00024 0.00024 4.04398 R8 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R9 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61047 0.00000 0.00000 0.00009 0.00009 2.61055 R11 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61075 -0.00004 0.00000 -0.00020 -0.00020 2.61055 R14 2.03405 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 A1 1.80425 0.00001 0.00000 0.00016 0.00016 1.80442 A2 2.07423 0.00000 0.00000 0.00015 0.00015 2.07439 A3 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A4 1.59557 -0.00001 0.00000 -0.00045 -0.00045 1.59512 A5 1.76396 0.00000 0.00000 0.00010 0.00010 1.76406 A6 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A7 2.12363 0.00003 0.00000 0.00016 0.00016 2.12379 A8 2.04983 0.00000 0.00000 0.00007 0.00007 2.04989 A9 2.05002 -0.00003 0.00000 -0.00012 -0.00012 2.04989 A10 1.80426 0.00001 0.00000 0.00016 0.00016 1.80442 A11 2.07450 0.00000 0.00000 -0.00011 -0.00011 2.07439 A12 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A13 1.59510 -0.00001 0.00000 0.00002 0.00002 1.59512 A14 1.76415 0.00001 0.00000 -0.00009 -0.00009 1.76406 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80446 -0.00002 0.00000 -0.00004 -0.00004 1.80442 A17 1.59491 0.00001 0.00000 0.00021 0.00021 1.59512 A18 1.76416 0.00000 0.00000 -0.00010 -0.00010 1.76406 A19 2.07414 0.00000 0.00000 0.00024 0.00024 2.07439 A20 2.08834 0.00000 0.00000 -0.00024 -0.00024 2.08810 A21 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A22 2.12339 0.00004 0.00000 0.00040 0.00040 2.12379 A23 2.05018 -0.00002 0.00000 -0.00029 -0.00029 2.04989 A24 2.05017 -0.00002 0.00000 -0.00028 -0.00028 2.04989 A25 1.80461 0.00000 0.00000 -0.00019 -0.00019 1.80442 A26 1.76437 0.00000 0.00000 -0.00031 -0.00031 1.76406 A27 1.59497 0.00000 0.00000 0.00016 0.00016 1.59512 A28 2.08816 -0.00001 0.00000 -0.00006 -0.00006 2.08810 A29 2.07421 0.00000 0.00000 0.00018 0.00018 2.07439 A30 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 D1 1.13085 -0.00001 0.00000 -0.00070 -0.00070 1.13015 D2 -1.63701 0.00000 0.00000 -0.00099 -0.00099 -1.63801 D3 -0.60068 -0.00001 0.00000 -0.00032 -0.00032 -0.60100 D4 2.91465 0.00000 0.00000 -0.00061 -0.00061 2.91404 D5 3.07243 -0.00001 0.00000 -0.00048 -0.00048 3.07194 D6 0.30457 0.00000 0.00000 -0.00078 -0.00078 0.30379 D7 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D8 2.17024 0.00000 0.00000 0.00046 0.00046 2.17070 D9 -2.09722 0.00000 0.00000 0.00053 0.00053 -2.09669 D10 2.09591 0.00001 0.00000 0.00078 0.00078 2.09669 D11 -2.01631 0.00000 0.00000 0.00051 0.00051 -2.01580 D12 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D13 -2.17136 0.00000 0.00000 0.00066 0.00066 -2.17070 D14 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D15 2.01533 0.00000 0.00000 0.00047 0.00047 2.01580 D16 -1.13010 0.00002 0.00000 -0.00005 -0.00005 -1.13015 D17 0.60095 0.00002 0.00000 0.00004 0.00004 0.60100 D18 -3.07186 0.00001 0.00000 -0.00008 -0.00008 -3.07194 D19 1.63772 0.00002 0.00000 0.00029 0.00029 1.63801 D20 -2.91441 0.00001 0.00000 0.00037 0.00037 -2.91403 D21 -0.30404 0.00001 0.00000 0.00025 0.00025 -0.30379 D22 -0.00082 0.00000 0.00000 0.00082 0.00082 0.00000 D23 2.09556 0.00001 0.00000 0.00113 0.00113 2.09669 D24 -2.17185 0.00001 0.00000 0.00115 0.00115 -2.17070 D25 -2.09760 0.00001 0.00000 0.00091 0.00091 -2.09669 D26 -0.00121 0.00001 0.00000 0.00121 0.00121 0.00000 D27 2.01457 0.00001 0.00000 0.00123 0.00123 2.01580 D28 2.16978 0.00001 0.00000 0.00092 0.00092 2.17070 D29 -2.01703 0.00001 0.00000 0.00123 0.00123 -2.01580 D30 -0.00125 0.00001 0.00000 0.00124 0.00124 0.00000 D31 1.13057 -0.00001 0.00000 -0.00042 -0.00042 1.13015 D32 -1.63815 0.00001 0.00000 0.00014 0.00014 -1.63800 D33 -0.60026 -0.00001 0.00000 -0.00073 -0.00073 -0.60100 D34 2.91420 0.00001 0.00000 -0.00017 -0.00017 2.91404 D35 3.07263 -0.00002 0.00000 -0.00069 -0.00069 3.07194 D36 0.30391 0.00000 0.00000 -0.00012 -0.00012 0.30379 D37 -1.12990 0.00001 0.00000 -0.00025 -0.00025 -1.13015 D38 -3.07223 0.00002 0.00000 0.00029 0.00029 -3.07194 D39 0.60112 0.00002 0.00000 -0.00012 -0.00012 0.60100 D40 1.63882 -0.00001 0.00000 -0.00082 -0.00082 1.63801 D41 -0.30351 0.00000 0.00000 -0.00028 -0.00028 -0.30379 D42 -2.91335 0.00000 0.00000 -0.00069 -0.00069 -2.91404 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001937 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.164491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C6H10|JS4211|27-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||JS _anti_react_qst2_OPTFREQ||0,1|C,0.9415219602,-2.0732999613,-1.33636385 51|C,0.6662681756,-0.7620783011,-1.6731283849|C,0.723363137,0.25411971 51,-0.7389797189|C,-0.8422996432,-0.2448919288,0.6316699472|C,-1.36794 03938,-1.409479797,0.1065991615|C,-0.6249343832,-2.5719029399,0.033168 9001|H,-0.1440095127,-0.3122256988,1.4452378886|H,-1.4261138909,0.6563 321944,0.6150781265|H,1.4595262553,0.200181339,0.0415292479|H,0.440806 0559,1.2511191056,-1.0209267833|H,-1.0434585483,-3.4408616543,-0.43914 55531|H,0.0784221416,-0.5901030818,-2.5582697945|H,1.691030073,-2.2709 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 12:17:31 2013.