Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_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; ----------------------- 1,5 hexadiene anti qst2 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30076 2.00111 1.86031 C -0.36847 1.08961 1.58056 C -0.52626 -0.04316 0.60357 C 0.59254 0.314 -0.40513 C 1.12786 1.56728 0.23149 C 1.12886 2.77673 -0.33022 H -1.12422 2.80249 2.57295 H 0.60145 1.15509 2.07771 H 1.53102 1.45184 1.23961 H 0.73623 2.9416 -1.33197 H 1.52489 3.64818 0.18453 H -2.28163 1.9782 1.38891 H -0.35568 -1.02906 1.05996 H -1.52226 -0.07768 0.14277 H 0.21444 0.47674 -1.42302 H 1.34348 -0.48663 -0.47199 ------------------ qst2 opt+freq fail ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52626 -0.04316 0.60357 C -0.36847 1.08961 1.58056 C -1.30076 2.00111 1.86031 C 1.12886 2.77673 -0.33022 C 1.12786 1.56728 0.23149 C 0.59254 0.314 -0.40513 H -0.35568 -1.02906 1.05996 H 0.60145 1.15509 2.07771 H 1.53102 1.45184 1.23961 H 0.21444 0.47674 -1.42302 H 1.34348 -0.48663 -0.47199 H -1.52226 -0.07768 0.14277 H -1.12422 2.80249 2.57295 H -2.28163 1.9782 1.38891 H 0.73623 2.9416 -1.33197 H 1.52489 3.64818 0.18453 Iteration 1 RMS(Cart)= 0.08548342 RMS(Int)= 0.94114483 Iteration 2 RMS(Cart)= 0.06265414 RMS(Int)= 0.92661161 Iteration 3 RMS(Cart)= 0.06131579 RMS(Int)= 0.91788616 Iteration 4 RMS(Cart)= 0.05672105 RMS(Int)= 0.91344919 Iteration 5 RMS(Cart)= 0.05259206 RMS(Int)= 0.91122686 Iteration 6 RMS(Cart)= 0.04840441 RMS(Int)= 0.91030820 Iteration 7 RMS(Cart)= 0.04378547 RMS(Int)= 0.91016589 Iteration 8 RMS(Cart)= 0.03900172 RMS(Int)= 0.91033293 Iteration 9 RMS(Cart)= 0.02972980 RMS(Int)= 0.91092073 Iteration 10 RMS(Cart)= 0.00667763 RMS(Int)= 0.91123639 Iteration 11 RMS(Cart)= 0.00370902 RMS(Int)= 0.91140932 Iteration 12 RMS(Cart)= 0.00240185 RMS(Int)= 0.91152661 Iteration 13 RMS(Cart)= 0.00163644 RMS(Int)= 0.91161176 Iteration 14 RMS(Cart)= 0.00114518 RMS(Int)= 0.91167452 Iteration 15 RMS(Cart)= 0.00081482 RMS(Int)= 0.91172082 Iteration 16 RMS(Cart)= 0.00058601 RMS(Int)= 0.91175489 Iteration 17 RMS(Cart)= 0.00042439 RMS(Int)= 0.91177991 Iteration 18 RMS(Cart)= 0.00030872 RMS(Int)= 0.91179825 Iteration 19 RMS(Cart)= 0.00022522 RMS(Int)= 0.91181168 Iteration 20 RMS(Cart)= 0.00016461 RMS(Int)= 0.91182152 Iteration 21 RMS(Cart)= 0.00012045 RMS(Int)= 0.91182873 Iteration 22 RMS(Cart)= 0.00008820 RMS(Int)= 0.91183400 Iteration 23 RMS(Cart)= 0.00006461 RMS(Int)= 0.91183786 Iteration 24 RMS(Cart)= 0.00004735 RMS(Int)= 0.91184069 Iteration 25 RMS(Cart)= 0.00003471 RMS(Int)= 0.91184276 Iteration 26 RMS(Cart)= 0.00002544 RMS(Int)= 0.91184428 Iteration 27 RMS(Cart)= 0.00001865 RMS(Int)= 0.91184539 Iteration 28 RMS(Cart)= 0.00001367 RMS(Int)= 0.91184621 Iteration 29 RMS(Cart)= 0.00001003 RMS(Int)= 0.91184681 Iteration 30 RMS(Cart)= 0.00000735 RMS(Int)= 0.91184724 Iteration 31 RMS(Cart)= 0.00000539 RMS(Int)= 0.91184756 Iteration 32 RMS(Cart)= 0.00000395 RMS(Int)= 0.91184780 Iteration 33 RMS(Cart)= 0.00000290 RMS(Int)= 0.91184797 Iteration 34 RMS(Cart)= 0.00000212 RMS(Int)= 0.91184810 Iteration 35 RMS(Cart)= 0.00000156 RMS(Int)= 0.91184819 Iteration 36 RMS(Cart)= 0.00000114 RMS(Int)= 0.91184826 Iteration 37 RMS(Cart)= 0.00000084 RMS(Int)= 0.91184831 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.91184834 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.91184837 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.91184839 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.91184841 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91184842 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91184842 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.91184843 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91184843 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91184844 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6767 0.1613 0.1567 0.9719 2 6.3533 4.6718 -1.7139 -1.6815 0.9811 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6854 -0.1613 -0.1571 0.9745 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6070 1.7139 1.6815 0.9811 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6854 -0.1613 -0.1571 0.9745 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6767 0.1613 0.1567 0.9719 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0653 1.4306 0.3400 0.3653 1.0744 18 2.1270 2.1814 -0.0782 0.0543 -0.6947 19 2.1232 2.0629 -0.0751 -0.0603 0.8024 20 1.7110 1.0632 0.1168 -0.6477 -5.5459 21 1.9540 1.9322 0.0084 -0.0218 22 2.0329 1.9643 -0.0857 -0.0686 0.8005 23 2.1867 2.1562 0.0000 -0.0305 24 2.0766 2.0556 -0.0284 -0.0210 0.7398 25 2.0198 2.0594 0.0284 0.0396 1.3951 26 1.7453 1.4432 -0.3400 -0.3021 0.8885 27 1.9707 2.0855 0.0782 0.1149 1.4693 28 1.9730 2.0833 0.0751 0.1103 1.4681 29 1.9446 1.7931 -0.1168 -0.1515 1.2968 30 1.9707 1.9507 -0.0084 -0.0200 31 1.8616 1.9887 0.0857 0.1271 1.4834 32 1.7453 1.4432 -0.3400 -0.3021 0.8885 33 1.9707 1.9507 -0.0084 -0.0200 34 1.9446 1.7931 -0.1168 -0.1515 1.2968 35 1.9730 2.0833 0.0751 0.1103 1.4681 36 1.9707 2.0855 0.0782 0.1149 1.4693 37 1.8616 1.9887 0.0857 0.1271 1.4834 38 2.1867 2.1562 0.0000 -0.0305 39 2.0198 2.0594 0.0284 0.0396 1.3951 40 2.0766 2.0556 -0.0284 -0.0210 0.7398 41 1.0653 1.4306 0.3400 0.3653 1.0744 42 1.9540 1.9322 0.0084 -0.0218 43 1.7110 1.0632 0.1168 -0.6477 -5.5459 44 2.1232 2.0629 -0.0751 -0.0603 0.8024 45 2.1270 2.1814 -0.0782 0.0543 -0.6947 46 2.0329 1.9643 -0.0857 -0.0686 0.8005 47 -1.7199 -1.8211 1.8943 -0.1012 -0.0534 48 1.4074 1.1516 -1.2332 -0.2558 0.2074 49 -3.1340 -2.6195 0.4938 0.5145 1.0419 50 -0.0067 0.3532 0.5079 0.3599 0.7086 51 0.0125 0.0855 -0.0218 0.0730 -3.3553 52 3.1397 3.0582 -0.0077 -0.0815 53 0.0000 0.0000 0.0000 0.0000 54 2.0082 2.0452 -2.0548 0.0371 -0.0180 55 -2.1310 -2.4053 2.1091 -0.2744 -0.1301 56 2.1310 2.4053 -2.1091 0.2744 -0.1301 57 -2.1440 -1.8326 2.1193 0.3114 0.1469 58 0.0000 0.0000 0.0000 0.0000 59 -2.0082 -2.0452 2.0548 -0.0371 -0.0180 60 0.0000 0.0000 0.0000 0.0000 61 2.1440 1.8326 -2.1193 -0.3114 0.1469 62 2.0687 1.8276 -1.8943 -0.2411 0.1273 63 -2.1464 -2.7009 -0.4938 -0.5545 1.1229 64 -0.0311 -0.1081 0.0218 -0.0770 -3.5363 65 -1.0590 -1.1447 1.2332 -0.0857 -0.0695 66 1.0091 0.6100 -0.5079 -0.3991 0.7858 67 3.1244 -3.0804 0.0077 -6.2048 68 0.0000 0.0000 0.0000 0.0000 69 -2.1014 -2.0727 2.0548 0.0287 0.0140 70 2.0872 2.0713 -2.1091 -0.0159 0.0075 71 -2.0872 -2.0713 2.1091 0.0159 0.0075 72 2.0946 2.1392 -2.1193 0.0446 -0.0211 73 0.0000 0.0000 0.0000 0.0000 74 2.1014 2.0727 -2.0548 -0.0287 0.0140 75 0.0000 0.0000 0.0000 0.0000 76 -2.0946 -2.1392 2.1193 -0.0446 -0.0211 77 -2.0687 -1.8276 1.8943 0.2411 0.1273 78 1.0590 1.1447 -1.2332 0.0857 -0.0695 79 0.0311 0.1081 -0.0218 0.0770 -3.5363 80 -3.1244 3.0804 -0.0077 6.2048 81 2.1464 2.7009 0.4938 0.5545 1.1229 82 -1.0091 -0.6100 0.5079 0.3991 0.7858 83 1.7199 1.8211 -1.8943 0.1012 -0.0534 84 -0.0125 -0.0855 0.0218 -0.0730 -3.3553 85 3.1340 2.6195 -0.4938 -0.5145 1.0419 86 -1.4074 -1.1516 1.2332 0.2558 0.2074 87 -3.1397 -3.0582 0.0077 0.0815 88 0.0067 -0.3532 -0.5079 -0.3599 0.7086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4722 3.362 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.421 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4379 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.421 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4165 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.9685 61.0378 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.9822 121.8701 112.9112 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.1978 121.6516 113.0432 estimate D2E/DX2 ! ! A4 A(6,1,7) 60.9193 98.0317 111.4155 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.7063 111.956 112.9151 estimate D2E/DX2 ! ! A6 A(7,1,12) 112.5482 116.4778 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5419 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.7778 118.9815 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.9973 115.7271 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.6916 100.0 61.0378 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.493 112.9112 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.362 113.0432 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 102.7377 111.4155 98.0317 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.7688 112.9151 111.956 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.9421 106.6601 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.6916 100.0 61.0378 estimate D2E/DX2 ! ! A17 A(3,4,15) 111.7688 112.9151 111.956 estimate D2E/DX2 ! ! A18 A(3,4,16) 102.7377 111.4155 98.0317 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.362 113.0432 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.493 112.9112 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 113.9421 106.6601 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.5419 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.9973 115.7271 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.7778 118.9815 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.9685 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.7063 111.956 112.9151 estimate D2E/DX2 ! ! A27 A(1,6,11) 60.9193 98.0317 111.4155 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.1978 121.6516 113.0432 estimate D2E/DX2 ! ! A29 A(5,6,11) 124.9822 121.8701 112.9112 estimate D2E/DX2 ! ! A30 A(10,6,11) 112.5482 116.4778 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -104.3402 -98.5416 118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.9829 80.6381 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -150.0871 -179.564 -122.9796 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 20.2359 -0.3843 57.8168 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.899 0.714 -1.7805 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.2221 179.8938 179.016 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 117.1818 115.0587 -120.4014 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -137.8162 -122.0966 119.5895 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 137.8162 122.0966 -119.5895 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -105.002 -122.8446 120.009 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -117.1818 -115.0587 120.4014 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 105.002 122.8446 -120.009 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 104.716 118.5281 -98.5416 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -154.7483 -122.9796 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -6.1913 -1.7805 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -65.5872 -60.6754 80.6381 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 34.9485 57.8168 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.4945 179.016 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -118.7563 -120.4014 115.0587 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 118.6777 119.5895 -122.0966 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -118.6777 -119.5895 122.0966 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 122.566 120.009 -122.8446 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 118.7563 120.4014 -115.0587 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -122.566 -120.009 122.8446 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -104.716 -118.5281 98.5416 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 65.5872 60.6754 -80.6381 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 6.1913 1.7805 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.4945 -179.016 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 154.7483 122.9796 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -34.9485 -57.8168 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 104.3402 98.5416 -118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.899 -0.714 1.7805 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 150.0871 179.564 122.9796 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -65.9829 -80.6381 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.2221 -179.8938 -179.016 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -20.2359 0.3843 -57.8168 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 -0.981416 2.218980 1.608835 2 6 0 -0.317805 0.967637 1.598062 3 6 0 -0.813732 -0.178315 0.919691 4 6 0 0.948098 0.384123 -0.668759 5 6 0 1.182750 1.446666 0.245174 6 6 0 0.805180 2.789324 -0.001944 7 1 0 -0.486084 3.190503 1.686670 8 1 0 0.696073 0.925844 2.001146 9 1 0 1.531152 1.192430 1.248245 10 1 0 0.380717 3.035103 -0.978976 11 1 0 0.532485 3.515666 0.768337 12 1 0 -1.964567 2.286407 1.135512 13 1 0 -0.521081 -1.174721 1.261450 14 1 0 -1.803640 -0.140884 0.457253 15 1 0 0.544189 0.608624 -1.659529 16 1 0 1.589158 -0.501059 -0.641123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416459 0.000000 3 C 2.500012 1.421033 0.000000 4 C 3.503878 2.661105 2.437941 0.000000 5 C 2.672014 2.076402 2.661105 1.421033 0.000000 6 C 2.472211 2.672014 3.503878 2.500012 1.416459 7 H 1.093283 2.230987 3.470525 3.934552 2.811386 8 H 2.154084 1.091866 2.160606 2.735941 1.895138 9 H 2.738034 1.895138 2.735941 2.160606 1.091866 10 H 3.036153 3.376903 3.918890 2.728709 2.159845 11 H 2.163267 2.811386 3.934552 3.470525 2.230987 12 H 1.093237 2.159845 2.728709 3.918890 3.376903 13 H 3.442352 2.178147 1.093283 2.883433 3.287480 14 H 2.751573 2.176687 1.093237 3.019205 3.388779 15 H 3.950053 3.388779 3.019205 1.093237 2.176687 16 H 4.366781 3.287480 2.883433 1.093283 2.178147 6 7 8 9 10 6 C 0.000000 7 H 2.163267 0.000000 8 H 2.738034 2.573922 0.000000 9 H 2.154084 2.872935 1.155545 0.000000 10 H 1.093237 2.807341 3.664635 3.111183 0.000000 11 H 1.093283 1.409450 2.872935 2.573922 1.818537 12 H 3.036153 1.818537 3.111183 3.664635 3.245298 13 H 4.366781 4.386025 2.537910 3.132928 4.853387 14 H 3.950053 3.787554 3.125712 3.677531 4.113522 15 H 2.751573 4.350243 3.677531 3.125712 2.525406 16 H 3.442352 4.832482 3.132928 2.537910 3.752189 11 12 13 14 15 11 H 0.000000 12 H 2.807340 0.000000 13 H 4.832482 3.752189 0.000000 14 H 4.350243 2.525406 1.833168 0.000000 15 H 3.787554 4.113522 3.584304 3.248820 0.000000 16 H 4.386025 4.853387 2.920054 3.584304 1.833168 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736478 1.024827 -1.236105 2 6 0 -0.405388 0.210375 -1.038201 3 6 0 -0.405388 -1.199113 -1.218970 4 6 0 -0.405388 -1.199113 1.218970 5 6 0 -0.405388 0.210375 1.038201 6 6 0 0.736478 1.024827 1.236105 7 1 0 0.940302 1.958293 -0.704725 8 1 0 -1.283276 0.668077 -0.577773 9 1 0 -1.283276 0.668077 0.577773 10 1 0 1.645037 0.555496 1.622649 11 1 0 0.940302 1.958293 0.704725 12 1 0 1.645037 0.555496 -1.622649 13 1 0 -1.340956 -1.710848 -1.460027 14 1 0 0.484679 -1.687547 -1.624410 15 1 0 0.484679 -1.687547 1.624410 16 1 0 -1.340956 -1.710848 1.460027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3114705 3.8322006 2.3513078 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6469776651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.402904672 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.19375 -11.19294 -11.18263 -11.18139 -11.17304 Alpha occ. eigenvalues -- -11.17212 -1.11350 -1.02072 -0.93999 -0.87551 Alpha occ. eigenvalues -- -0.83523 -0.71390 -0.69112 -0.60490 -0.60084 Alpha occ. eigenvalues -- -0.57195 -0.57081 -0.54916 -0.49765 -0.47177 Alpha occ. eigenvalues -- -0.44160 -0.27559 -0.26809 Alpha virt. eigenvalues -- 0.07560 0.13193 0.23845 0.27380 0.30107 Alpha virt. eigenvalues -- 0.31125 0.32347 0.33567 0.34999 0.35099 Alpha virt. eigenvalues -- 0.37279 0.47909 0.49599 0.50816 0.53360 Alpha virt. eigenvalues -- 0.61233 0.62133 0.84658 0.85699 0.92130 Alpha virt. eigenvalues -- 0.96304 0.99099 1.02090 1.04118 1.04907 Alpha virt. eigenvalues -- 1.05030 1.05109 1.09691 1.12638 1.21228 Alpha virt. eigenvalues -- 1.21744 1.24921 1.27978 1.29059 1.30599 Alpha virt. eigenvalues -- 1.31502 1.34584 1.36280 1.37111 1.39741 Alpha virt. eigenvalues -- 1.43673 1.46582 1.58223 1.59089 1.68566 Alpha virt. eigenvalues -- 1.74098 1.74583 2.02309 2.09435 2.37035 Alpha virt. eigenvalues -- 2.98662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313234 0.512003 -0.076012 -0.008592 -0.043814 -0.059832 2 C 0.512003 5.756776 0.375855 -0.035370 -0.414212 -0.043814 3 C -0.076012 0.375855 5.257162 0.134556 -0.035370 -0.008592 4 C -0.008592 -0.035370 0.134556 5.257162 0.375855 -0.076012 5 C -0.043814 -0.414212 -0.035370 0.375855 5.756776 0.512003 6 C -0.059832 -0.043814 -0.008592 -0.076012 0.512003 5.313234 7 H 0.392239 -0.051390 0.002396 -0.000030 0.004048 -0.016613 8 H -0.042490 0.432460 -0.043394 0.000392 -0.061487 0.002213 9 H 0.002213 -0.061487 0.000392 -0.043394 0.432460 -0.042490 10 H 0.001348 0.000780 -0.000014 0.000101 -0.054389 0.392854 11 H -0.016613 0.004048 -0.000030 0.002396 -0.051390 0.392239 12 H 0.392854 -0.054389 0.000101 -0.000014 0.000780 0.001348 13 H 0.002332 -0.048569 0.383732 -0.006459 0.000331 0.000025 14 H 0.000539 -0.050693 0.391829 -0.001283 0.000690 0.000125 15 H 0.000125 0.000690 -0.001283 0.391829 -0.050693 0.000539 16 H 0.000025 0.000331 -0.006459 0.383732 -0.048569 0.002332 7 8 9 10 11 12 1 C 0.392239 -0.042490 0.002213 0.001348 -0.016613 0.392854 2 C -0.051390 0.432460 -0.061487 0.000780 0.004048 -0.054389 3 C 0.002396 -0.043394 0.000392 -0.000014 -0.000030 0.000101 4 C -0.000030 0.000392 -0.043394 0.000101 0.002396 -0.000014 5 C 0.004048 -0.061487 0.432460 -0.054389 -0.051390 0.000780 6 C -0.016613 0.002213 -0.042490 0.392854 0.392239 0.001348 7 H 0.510343 0.000182 0.000370 0.000884 -0.010890 -0.028834 8 H 0.000182 0.498702 -0.028362 -0.000151 0.000370 0.002043 9 H 0.000370 -0.028362 0.498702 0.002043 0.000182 -0.000151 10 H 0.000884 -0.000151 0.002043 0.481598 -0.028834 -0.000485 11 H -0.010890 0.000370 0.000182 -0.028834 0.510343 0.000884 12 H -0.028834 0.002043 -0.000151 -0.000485 0.000884 0.481598 13 H -0.000047 -0.001439 0.000114 0.000001 0.000000 0.000033 14 H 0.000058 0.001947 -0.000085 -0.000014 -0.000003 0.001785 15 H -0.000003 -0.000085 0.001947 0.001785 0.000058 -0.000014 16 H 0.000000 0.000114 -0.001439 0.000033 -0.000047 0.000001 13 14 15 16 1 C 0.002332 0.000539 0.000125 0.000025 2 C -0.048569 -0.050693 0.000690 0.000331 3 C 0.383732 0.391829 -0.001283 -0.006459 4 C -0.006459 -0.001283 0.391829 0.383732 5 C 0.000331 0.000690 -0.050693 -0.048569 6 C 0.000025 0.000125 0.000539 0.002332 7 H -0.000047 0.000058 -0.000003 0.000000 8 H -0.001439 0.001947 -0.000085 0.000114 9 H 0.000114 -0.000085 0.001947 -0.001439 10 H 0.000001 -0.000014 0.001785 0.000033 11 H 0.000000 -0.000003 0.000058 -0.000047 12 H 0.000033 0.001785 -0.000014 0.000001 13 H 0.480804 -0.024201 0.000025 0.000143 14 H -0.024201 0.463895 -0.000145 0.000025 15 H 0.000025 -0.000145 0.463895 -0.024201 16 H 0.000143 0.000025 -0.024201 0.480804 Mulliken charges: 1 1 C -0.369558 2 C -0.323019 3 C -0.374867 4 C -0.374867 5 C -0.323019 6 C -0.369558 7 H 0.197287 8 H 0.238985 9 H 0.238985 10 H 0.202462 11 H 0.197287 12 H 0.202462 13 H 0.213176 14 H 0.215532 15 H 0.215532 16 H 0.213176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030192 2 C -0.084033 3 C 0.053841 4 C 0.053841 5 C -0.084033 6 C 0.030192 Electronic spatial extent (au): = 595.4544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0890 Y= -0.5577 Z= 0.0000 Tot= 0.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0086 YY= -38.4556 ZZ= -45.9267 XY= 0.9141 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1217 YY= 1.6747 ZZ= -5.7964 XY= 0.9141 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2818 YYY= -0.9327 ZZZ= 0.0000 XYY= 1.2349 XXY= -0.5116 XXZ= 0.0000 XZZ= 3.6437 YZZ= -12.6181 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.5797 YYYY= -290.3655 ZZZZ= -427.3779 XXXY= -48.9605 XXXZ= 0.0000 YYYX= -46.8396 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.3131 XXZZ= -84.8689 YYZZ= -116.4820 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.7081 N-N= 2.276469776651D+02 E-N=-9.926872902145D+02 KE= 2.308638940325D+02 Symmetry A' KE= 1.147354851621D+02 Symmetry A" KE= 1.161284088704D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006577745 -0.053701449 -0.017878360 2 6 -0.106339393 0.029852323 0.078316007 3 6 0.013183412 0.007009094 0.001794083 4 6 -0.001234373 0.002406437 0.014793035 5 6 0.068530535 0.085676870 -0.079345223 6 6 0.000777222 -0.055553176 -0.012648659 7 1 -0.023680231 -0.027488215 0.038152754 8 1 -0.070451973 -0.017348528 0.039414624 9 1 0.046037894 0.019839079 -0.065611644 10 1 0.006703201 -0.004578725 0.008875697 11 1 0.046148879 -0.005196340 -0.024804575 12 1 0.009586814 -0.003658175 0.006275856 13 1 0.003174142 0.013048550 -0.009378018 14 1 0.014964937 0.003448424 0.001232616 15 1 -0.000655128 -0.001538043 0.015315532 16 1 -0.013323680 0.007781873 0.005496277 ------------------------------------------------------------------- Cartesian Forces: Max 0.106339393 RMS 0.036540957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151812345 RMS 0.036877674 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 --- 0.00638 0.01624 0.01869 0.01888 0.02929 Eigenvalues --- 0.03155 0.03356 0.03413 0.03864 0.05141 Eigenvalues --- 0.05268 0.05650 0.06025 0.06262 0.06379 Eigenvalues --- 0.07534 0.07733 0.07889 0.08514 0.09013 Eigenvalues --- 0.09489 0.11272 0.11300 0.13030 0.15756 Eigenvalues --- 0.15771 0.17359 0.22002 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38175 0.40652 Eigenvalues --- 0.41964 0.428171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D15 D11 D14 D9 1 0.29981 0.27141 0.27141 0.24301 0.23074 D10 D29 D8 D13 D30 1 0.23074 0.20344 0.20234 0.20234 0.19949 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04760 -0.04760 0.16258 0.06262 2 R2 -0.51968 0.51968 0.00000 0.01624 3 R3 0.00389 -0.00389 0.00000 0.01869 4 R4 0.00286 -0.00286 -0.02859 0.01888 5 R5 -0.04796 0.04796 0.00000 0.02929 6 R6 0.00000 0.00000 -0.04663 0.03155 7 R7 0.51968 -0.51968 0.00000 0.03356 8 R8 -0.00389 0.00389 0.03680 0.03413 9 R9 -0.00286 0.00286 0.07565 0.03864 10 R10 -0.04796 0.04796 0.00000 0.05141 11 R11 -0.00286 0.00286 -0.01297 0.05268 12 R12 -0.00389 0.00389 -0.00371 0.05650 13 R13 0.04760 -0.04760 0.00000 0.06025 14 R14 0.00000 0.00000 0.00000 0.00638 15 R15 0.00286 -0.00286 0.00000 0.06379 16 R16 0.00389 -0.00389 -0.02033 0.07534 17 A1 0.05598 -0.05598 -0.00212 0.07733 18 A2 -0.01010 0.01010 0.00000 0.07889 19 A3 -0.02673 0.02673 -0.00105 0.08514 20 A4 -0.20721 0.20721 -0.04051 0.09013 21 A5 0.07584 -0.07584 0.00000 0.09489 22 A6 -0.00771 0.00771 0.00000 0.11272 23 A7 0.00379 -0.00379 0.04908 0.11300 24 A8 -0.01743 0.01743 0.00000 0.13030 25 A9 0.00929 -0.00929 0.00000 0.15756 26 A10 -0.14419 0.14419 0.00268 0.15771 27 A11 0.02308 -0.02308 0.00000 0.17359 28 A12 0.03957 -0.03957 0.04555 0.22002 29 A13 -0.09414 0.09414 -0.00813 0.34434 30 A14 0.07685 -0.07685 -0.00058 0.34436 31 A15 0.02210 -0.02210 -0.00566 0.34436 32 A16 -0.14419 0.14419 -0.02250 0.34436 33 A17 0.07685 -0.07685 -0.00337 0.34441 34 A18 -0.09414 0.09414 0.00000 0.34441 35 A19 0.03957 -0.03957 -0.01275 0.34441 36 A20 0.02308 -0.02308 0.00000 0.34441 37 A21 0.02210 -0.02210 -0.02510 0.34598 38 A22 0.00379 -0.00379 -0.02510 0.34598 39 A23 0.00929 -0.00929 0.00000 0.38175 40 A24 -0.01743 0.01743 0.00000 0.40652 41 A25 0.05598 -0.05598 -0.00920 0.41964 42 A26 0.07584 -0.07584 -0.06622 0.42817 43 A27 -0.20721 0.20721 0.000001000.00000 44 A28 -0.02673 0.02673 0.000001000.00000 45 A29 -0.01010 0.01010 0.000001000.00000 46 A30 -0.00771 0.00771 0.000001000.00000 47 D1 -0.13974 0.13974 0.000001000.00000 48 D2 -0.16955 0.16955 0.000001000.00000 49 D3 0.10062 -0.10062 0.000001000.00000 50 D4 0.07081 -0.07081 0.000001000.00000 51 D5 -0.02562 0.02562 0.000001000.00000 52 D6 -0.05543 0.05543 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00617 0.00617 0.000001000.00000 55 D9 -0.10138 0.10138 0.000001000.00000 56 D10 0.10138 -0.10138 0.000001000.00000 57 D11 0.09521 -0.09521 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00617 -0.00617 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09521 0.09521 0.000001000.00000 62 D16 0.03553 -0.03553 0.000001000.00000 63 D17 -0.15275 0.15275 0.000001000.00000 64 D18 0.02385 -0.02385 0.000001000.00000 65 D19 0.06782 -0.06782 0.000001000.00000 66 D20 -0.12046 0.12046 0.000001000.00000 67 D21 0.05614 -0.05614 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00723 -0.00723 0.000001000.00000 70 D24 -0.00125 0.00125 0.000001000.00000 71 D25 0.00125 -0.00125 0.000001000.00000 72 D26 0.00848 -0.00848 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00723 0.00723 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00848 0.00848 0.000001000.00000 77 D31 -0.03553 0.03553 0.000001000.00000 78 D32 -0.06782 0.06782 0.000001000.00000 79 D33 -0.02385 0.02385 0.000001000.00000 80 D34 -0.05614 0.05614 0.000001000.00000 81 D35 0.15275 -0.15275 0.000001000.00000 82 D36 0.12046 -0.12046 0.000001000.00000 83 D37 0.13974 -0.13974 0.000001000.00000 84 D38 0.02562 -0.02562 0.000001000.00000 85 D39 -0.10062 0.10062 0.000001000.00000 86 D40 0.16955 -0.16955 0.000001000.00000 87 D41 0.05543 -0.05543 0.000001000.00000 88 D42 -0.07081 0.07081 0.000001000.00000 RFO step: Lambda0=1.968811788D-01 Lambda=-1.10662142D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03534353 RMS(Int)= 0.00589231 Iteration 2 RMS(Cart)= 0.00826208 RMS(Int)= 0.00020847 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00020835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020835 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67672 -0.09245 0.00000 -0.00506 -0.00506 2.67166 R2 4.67180 0.15181 0.00000 -0.08942 -0.08943 4.58237 R3 2.06601 -0.03244 0.00000 -0.00716 -0.00716 2.05884 R4 2.06592 -0.01156 0.00000 -0.00207 -0.00207 2.06385 R5 2.68536 -0.03447 0.00000 -0.02294 -0.02295 2.66242 R6 2.06333 -0.05021 0.00000 -0.01300 -0.01300 2.05032 R7 4.60704 0.05988 0.00000 0.25679 0.25680 4.86384 R8 2.06601 -0.01397 0.00000 -0.00490 -0.00490 2.06111 R9 2.06592 -0.01395 0.00000 -0.00456 -0.00456 2.06136 R10 2.68536 -0.03447 0.00000 -0.02294 -0.02295 2.66242 R11 2.06592 -0.01395 0.00000 -0.00456 -0.00456 2.06136 R12 2.06601 -0.01397 0.00000 -0.00490 -0.00490 2.06111 R13 2.67672 -0.09245 0.00000 -0.00506 -0.00506 2.67166 R14 2.06333 -0.05021 0.00000 -0.01300 -0.01300 2.05032 R15 2.06592 -0.01156 0.00000 -0.00207 -0.00207 2.06385 R16 2.06601 -0.03244 0.00000 -0.00716 -0.00716 2.05884 A1 1.43062 0.03019 0.00000 0.04087 0.04089 1.47151 A2 2.18135 0.02562 0.00000 0.00838 0.00849 2.18984 A3 2.06294 -0.00179 0.00000 -0.00928 -0.00958 2.05336 A4 1.06324 0.04149 0.00000 -0.05502 -0.05490 1.00835 A5 1.93219 -0.04821 0.00000 0.00289 0.00288 1.93507 A6 1.96434 -0.01042 0.00000 -0.00582 -0.00580 1.95854 A7 2.15621 0.04164 0.00000 0.01349 0.01345 2.16966 A8 2.05561 -0.02091 0.00000 -0.01255 -0.01257 2.04304 A9 2.05944 -0.02237 0.00000 -0.00381 -0.00390 2.05554 A10 1.44324 0.05050 0.00000 -0.02515 -0.02536 1.41788 A11 2.08555 -0.00469 0.00000 0.00705 0.00616 2.09170 A12 2.08326 -0.01118 0.00000 0.00939 0.00909 2.09235 A13 1.79311 0.01304 0.00000 -0.02996 -0.02985 1.76326 A14 1.95073 -0.05353 0.00000 -0.00003 0.00022 1.95095 A15 1.98866 0.01010 0.00000 0.01245 0.01199 2.00066 A16 1.44324 0.05050 0.00000 -0.02515 -0.02536 1.41788 A17 1.95073 -0.05353 0.00000 -0.00003 0.00022 1.95095 A18 1.79311 0.01304 0.00000 -0.02996 -0.02985 1.76326 A19 2.08326 -0.01118 0.00000 0.00939 0.00909 2.09235 A20 2.08555 -0.00469 0.00000 0.00705 0.00616 2.09170 A21 1.98866 0.01010 0.00000 0.01245 0.01199 2.00066 A22 2.15621 0.04164 0.00000 0.01349 0.01345 2.16966 A23 2.05944 -0.02237 0.00000 -0.00381 -0.00390 2.05554 A24 2.05561 -0.02091 0.00000 -0.01255 -0.01257 2.04304 A25 1.43062 0.03019 0.00000 0.04087 0.04089 1.47151 A26 1.93219 -0.04821 0.00000 0.00289 0.00288 1.93507 A27 1.06324 0.04149 0.00000 -0.05502 -0.05490 1.00835 A28 2.06294 -0.00179 0.00000 -0.00928 -0.00958 2.05336 A29 2.18135 0.02562 0.00000 0.00838 0.00849 2.18984 A30 1.96434 -0.01042 0.00000 -0.00582 -0.00580 1.95854 D1 -1.82108 0.07127 0.00000 -0.00601 -0.00582 -1.82690 D2 1.15162 0.05729 0.00000 -0.02666 -0.02645 1.12517 D3 -2.61951 -0.00226 0.00000 0.03856 0.03864 -2.58087 D4 0.35318 -0.01624 0.00000 0.01791 0.01802 0.37120 D5 0.08550 0.03212 0.00000 0.01812 0.01810 0.10361 D6 3.05820 0.01815 0.00000 -0.00253 -0.00252 3.05568 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04521 0.00702 0.00000 0.00458 0.00484 2.05005 D9 -2.40535 0.02776 0.00000 -0.01693 -0.01671 -2.42205 D10 2.40535 -0.02776 0.00000 0.01693 0.01671 2.42205 D11 -1.83263 -0.02074 0.00000 0.02151 0.02155 -1.81109 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.04521 -0.00702 0.00000 -0.00458 -0.00484 -2.05005 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.83263 0.02074 0.00000 -0.02151 -0.02155 1.81109 D16 1.82764 -0.06093 0.00000 -0.02839 -0.02825 1.79939 D17 -2.70087 -0.01797 0.00000 -0.07687 -0.07702 -2.77789 D18 -0.10806 -0.02644 0.00000 -0.01517 -0.01500 -0.12306 D19 -1.14471 -0.04707 0.00000 -0.00691 -0.00672 -1.15144 D20 0.60997 -0.00412 0.00000 -0.05539 -0.05549 0.55447 D21 -3.08041 -0.01258 0.00000 0.00630 0.00652 -3.07389 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07269 -0.00349 0.00000 -0.00044 -0.00022 -2.07291 D24 2.07132 0.00436 0.00000 0.00319 0.00353 2.07485 D25 -2.07132 -0.00436 0.00000 -0.00319 -0.00353 -2.07485 D26 2.13918 -0.00785 0.00000 -0.00363 -0.00376 2.13542 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07269 0.00349 0.00000 0.00044 0.00022 2.07291 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13918 0.00785 0.00000 0.00363 0.00376 -2.13542 D31 -1.82764 0.06093 0.00000 0.02839 0.02825 -1.79939 D32 1.14471 0.04707 0.00000 0.00691 0.00672 1.15144 D33 0.10806 0.02644 0.00000 0.01517 0.01500 0.12306 D34 3.08041 0.01258 0.00000 -0.00630 -0.00652 3.07389 D35 2.70087 0.01797 0.00000 0.07687 0.07702 2.77789 D36 -0.60997 0.00412 0.00000 0.05539 0.05549 -0.55447 D37 1.82108 -0.07127 0.00000 0.00601 0.00582 1.82690 D38 -0.08550 -0.03212 0.00000 -0.01812 -0.01810 -0.10361 D39 2.61951 0.00226 0.00000 -0.03856 -0.03864 2.58087 D40 -1.15162 -0.05729 0.00000 0.02666 0.02645 -1.12517 D41 -3.05820 -0.01815 0.00000 0.00253 0.00252 -3.05568 D42 -0.35318 0.01624 0.00000 -0.01791 -0.01802 -0.37120 Item Value Threshold Converged? Maximum Force 0.151812 0.000450 NO RMS Force 0.036878 0.000300 NO Maximum Displacement 0.122206 0.001800 NO RMS Displacement 0.041258 0.001200 NO Predicted change in Energy=-2.408497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962570 2.228653 1.596846 2 6 0 -0.345124 0.956976 1.616335 3 6 0 -0.858963 -0.185344 0.971319 4 6 0 1.001074 0.408444 -0.705674 5 6 0 1.204729 1.451743 0.219001 6 6 0 0.789826 2.788078 0.016902 7 1 0 -0.441247 3.184991 1.622002 8 1 0 0.665479 0.904968 2.007705 9 1 0 1.545652 1.185950 1.214148 10 1 0 0.367943 3.046000 -0.956885 11 1 0 0.471428 3.476349 0.799142 12 1 0 -1.946829 2.307045 1.130093 13 1 0 -0.541709 -1.178456 1.291760 14 1 0 -1.846568 -0.150606 0.509445 15 1 0 0.598491 0.629942 -1.694999 16 1 0 1.619866 -0.488407 -0.657097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413782 0.000000 3 C 2.495876 1.408890 0.000000 4 C 3.531381 2.739500 2.573834 0.000000 5 C 2.683138 2.144616 2.739500 1.408890 0.000000 6 C 2.424885 2.683138 3.531381 2.495876 1.413782 7 H 1.089493 2.230095 3.457895 3.899689 2.771605 8 H 2.138103 1.084985 2.141681 2.778774 1.946591 9 H 2.743148 1.946591 2.778774 2.141681 1.084985 10 H 2.993303 3.390272 3.957885 2.724090 2.150482 11 H 2.061413 2.771605 3.899689 3.457895 2.230095 12 H 1.092140 2.150482 2.724090 3.957885 3.390272 13 H 3.446534 2.168886 1.090690 2.981304 3.334488 14 H 2.761298 2.169396 1.090825 3.146126 3.458654 15 H 3.978571 3.458654 3.146126 1.090825 2.169396 16 H 4.373974 3.334488 2.981304 1.090690 2.168886 6 7 8 9 10 6 C 0.000000 7 H 2.061413 0.000000 8 H 2.743148 2.563613 0.000000 9 H 2.138103 2.847855 1.217944 0.000000 10 H 1.092140 2.706430 3.668970 3.091952 0.000000 11 H 1.089493 1.262917 2.847855 2.563613 1.810950 12 H 2.993303 1.810950 3.091952 3.668970 3.203077 13 H 4.373974 4.377080 2.512079 3.154920 4.871335 14 H 3.978571 3.786676 3.109565 3.713508 4.156016 15 H 2.761298 4.314142 3.713508 3.109565 2.536790 16 H 3.446534 4.789189 3.154920 2.512079 3.761544 11 12 13 14 15 11 H 0.000000 12 H 2.706430 0.000000 13 H 4.789189 3.761544 0.000000 14 H 4.314142 2.536790 1.836069 0.000000 15 H 3.786676 4.156016 3.673022 3.383362 0.000000 16 H 4.377080 4.871335 2.991090 3.673022 1.836069 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733504 1.029547 -1.212443 2 6 0 -0.403869 0.201583 -1.072308 3 6 0 -0.403869 -1.190866 -1.286917 4 6 0 -0.403869 -1.190866 1.286917 5 6 0 -0.403869 0.201583 1.072308 6 6 0 0.733504 1.029547 1.212443 7 1 0 0.936446 1.928583 -0.631459 8 1 0 -1.280672 0.641729 -0.608972 9 1 0 -1.280672 0.641729 0.608972 10 1 0 1.646861 0.574406 1.601538 11 1 0 0.936446 1.928583 0.631459 12 1 0 1.646861 0.574406 -1.601538 13 1 0 -1.341277 -1.707921 -1.495545 14 1 0 0.484047 -1.678380 -1.691681 15 1 0 0.484047 -1.678380 1.691681 16 1 0 -1.341277 -1.707921 1.495545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429164 3.7058839 2.3051285 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8804311974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.48D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001189 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.406793195 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002515624 -0.041836646 -0.027285603 2 6 -0.085495412 0.012519404 0.058924802 3 6 0.007071166 0.014217188 0.015218083 4 6 0.009275816 0.014920988 0.013230389 5 6 0.055121294 0.057409135 -0.067854016 6 6 -0.011633270 -0.044747315 -0.019065212 7 1 -0.031831333 -0.027493541 0.051335116 8 1 -0.056400403 -0.015075311 0.034735040 9 1 0.040247652 0.015778101 -0.052402019 10 1 0.006958119 -0.003423152 0.007582463 11 1 0.058927522 0.001479835 -0.030492291 12 1 0.007972287 -0.003099395 0.006668098 13 1 0.003514134 0.011913249 -0.010036258 14 1 0.013382161 0.002788520 0.000543093 15 1 -0.001013979 -0.001807227 0.013522529 16 1 -0.013580131 0.006456166 0.005375785 ------------------------------------------------------------------- Cartesian Forces: Max 0.085495412 RMS 0.031293096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146787620 RMS 0.032566167 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 --- -0.05819 0.00615 0.01612 0.01874 0.01987 Eigenvalues --- 0.02191 0.02891 0.03298 0.03381 0.04926 Eigenvalues --- 0.04973 0.05136 0.05727 0.05832 0.06414 Eigenvalues --- 0.07636 0.07881 0.08052 0.08703 0.09568 Eigenvalues --- 0.10567 0.11400 0.12951 0.13620 0.15705 Eigenvalues --- 0.15777 0.17433 0.23762 0.34177 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34450 0.34598 0.34954 0.38302 0.40707 Eigenvalues --- 0.41569 0.445381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A27 A4 D2 1 0.52117 -0.49995 -0.20288 -0.20288 -0.17821 D40 D1 D37 D35 D17 1 0.17821 -0.15122 0.15122 0.14979 -0.14979 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04501 0.04501 -0.15610 -0.05819 2 R2 -0.49995 -0.49995 0.00000 0.00615 3 R3 0.00277 0.00277 0.00000 0.01612 4 R4 0.00244 0.00244 0.00000 0.01874 5 R5 -0.04723 -0.04723 -0.03164 0.01987 6 R6 -0.00165 -0.00165 0.04386 0.02191 7 R7 0.52117 0.52117 0.00000 0.02891 8 R8 -0.00430 -0.00430 0.00000 0.03298 9 R9 -0.00328 -0.00328 0.01587 0.03381 10 R10 -0.04723 -0.04723 0.02790 0.04926 11 R11 -0.00328 -0.00328 0.00000 0.04973 12 R12 -0.00430 -0.00430 -0.00488 0.05136 13 R13 0.04501 0.04501 -0.01907 0.05727 14 R14 -0.00165 -0.00165 0.00000 0.05832 15 R15 0.00244 0.00244 0.00000 0.06414 16 R16 0.00277 0.00277 0.00163 0.07636 17 A1 0.04948 0.04948 -0.01243 0.07881 18 A2 -0.01546 -0.01546 0.00000 0.08052 19 A3 -0.02847 -0.02847 0.00574 0.08703 20 A4 -0.20288 -0.20288 0.00000 0.09568 21 A5 0.08486 0.08486 0.01339 0.10567 22 A6 -0.00077 -0.00077 0.00000 0.11400 23 A7 0.01017 0.01017 0.00000 0.12951 24 A8 -0.02161 -0.02161 0.05791 0.13620 25 A9 0.00707 0.00707 0.00000 0.15705 26 A10 -0.14847 -0.14847 0.00975 0.15777 27 A11 0.01721 0.01721 0.00000 0.17433 28 A12 0.03879 0.03879 0.05311 0.23762 29 A13 -0.10061 -0.10061 -0.02963 0.34177 30 A14 0.08832 0.08832 0.00000 0.34436 31 A15 0.01923 0.01923 0.00000 0.34436 32 A16 -0.14847 -0.14847 0.00001 0.34436 33 A17 0.08832 0.08832 0.00018 0.34440 34 A18 -0.10061 -0.10061 0.00000 0.34441 35 A19 0.03879 0.03879 0.00000 0.34441 36 A20 0.01721 0.01721 -0.00150 0.34450 37 A21 0.01923 0.01923 0.00000 0.34598 38 A22 0.01017 0.01017 -0.02895 0.34954 39 A23 0.00707 0.00707 0.00000 0.38302 40 A24 -0.02161 -0.02161 0.00000 0.40707 41 A25 0.04948 0.04948 -0.02372 0.41569 42 A26 0.08486 0.08486 -0.06307 0.44538 43 A27 -0.20288 -0.20288 0.000001000.00000 44 A28 -0.02847 -0.02847 0.000001000.00000 45 A29 -0.01546 -0.01546 0.000001000.00000 46 A30 -0.00077 -0.00077 0.000001000.00000 47 D1 -0.15122 -0.15122 0.000001000.00000 48 D2 -0.17821 -0.17821 0.000001000.00000 49 D3 0.08743 0.08743 0.000001000.00000 50 D4 0.06043 0.06043 0.000001000.00000 51 D5 -0.03185 -0.03185 0.000001000.00000 52 D6 -0.05884 -0.05884 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00458 -0.00458 0.000001000.00000 55 D9 -0.10097 -0.10097 0.000001000.00000 56 D10 0.10097 0.10097 0.000001000.00000 57 D11 0.09639 0.09639 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00458 0.00458 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09639 -0.09639 0.000001000.00000 62 D16 0.05066 0.05066 0.000001000.00000 63 D17 -0.14979 -0.14979 0.000001000.00000 64 D18 0.02939 0.02939 0.000001000.00000 65 D19 0.08068 0.08068 0.000001000.00000 66 D20 -0.11976 -0.11976 0.000001000.00000 67 D21 0.05941 0.05941 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00947 0.00947 0.000001000.00000 70 D24 0.00405 0.00405 0.000001000.00000 71 D25 -0.00405 -0.00405 0.000001000.00000 72 D26 0.00542 0.00542 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00947 -0.00947 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00542 -0.00542 0.000001000.00000 77 D31 -0.05066 -0.05066 0.000001000.00000 78 D32 -0.08068 -0.08068 0.000001000.00000 79 D33 -0.02939 -0.02939 0.000001000.00000 80 D34 -0.05941 -0.05941 0.000001000.00000 81 D35 0.14979 0.14979 0.000001000.00000 82 D36 0.11976 0.11976 0.000001000.00000 83 D37 0.15122 0.15122 0.000001000.00000 84 D38 0.03185 0.03185 0.000001000.00000 85 D39 -0.08743 -0.08743 0.000001000.00000 86 D40 0.17821 0.17821 0.000001000.00000 87 D41 0.05884 0.05884 0.000001000.00000 88 D42 -0.06043 -0.06043 0.000001000.00000 RFO step: Lambda0=1.296988493D-01 Lambda=-7.97715696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02818792 RMS(Int)= 0.00757874 Iteration 2 RMS(Cart)= 0.01073943 RMS(Int)= 0.00029075 Iteration 3 RMS(Cart)= 0.00002260 RMS(Int)= 0.00029051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029051 ClnCor: largest displacement from symmetrization is 3.75D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67166 -0.06860 0.00000 0.00555 0.00554 2.67720 R2 4.58237 0.14679 0.00000 -0.03661 -0.03646 4.54591 R3 2.05884 -0.03818 0.00000 -0.01859 -0.01859 2.04026 R4 2.06385 -0.01026 0.00000 -0.00250 -0.00250 2.06134 R5 2.66242 -0.04287 0.00000 -0.03747 -0.03744 2.62498 R6 2.05032 -0.03928 0.00000 -0.00976 -0.00976 2.04056 R7 4.86384 0.05289 0.00000 0.27371 0.27356 5.13740 R8 2.06111 -0.01277 0.00000 -0.00611 -0.00611 2.05499 R9 2.06136 -0.01226 0.00000 -0.00520 -0.00520 2.05616 R10 2.66242 -0.04287 0.00000 -0.03747 -0.03744 2.62498 R11 2.06136 -0.01226 0.00000 -0.00520 -0.00520 2.05616 R12 2.06111 -0.01277 0.00000 -0.00611 -0.00611 2.05499 R13 2.67166 -0.06860 0.00000 0.00555 0.00554 2.67720 R14 2.05032 -0.03928 0.00000 -0.00976 -0.00976 2.04056 R15 2.06385 -0.01026 0.00000 -0.00250 -0.00250 2.06134 R16 2.05884 -0.03818 0.00000 -0.01859 -0.01859 2.04026 A1 1.47151 0.02299 0.00000 0.02954 0.02973 1.50124 A2 2.18984 0.02911 0.00000 0.01703 0.01714 2.20698 A3 2.05336 -0.00106 0.00000 -0.00868 -0.00912 2.04424 A4 1.00835 0.04801 0.00000 -0.02207 -0.02216 0.98618 A5 1.93507 -0.03925 0.00000 0.01332 0.01332 1.94838 A6 1.95854 -0.01141 0.00000 -0.00244 -0.00225 1.95629 A7 2.16966 0.02811 0.00000 0.00575 0.00573 2.17539 A8 2.04304 -0.01195 0.00000 -0.00466 -0.00468 2.03836 A9 2.05554 -0.01737 0.00000 -0.00274 -0.00275 2.05280 A10 1.41788 0.04118 0.00000 -0.03150 -0.03168 1.38620 A11 2.09170 -0.00243 0.00000 0.00599 0.00458 2.09628 A12 2.09235 -0.00872 0.00000 0.01213 0.01179 2.10414 A13 1.76326 0.00986 0.00000 -0.03849 -0.03822 1.72505 A14 1.95095 -0.04529 0.00000 0.00686 0.00702 1.95797 A15 2.00066 0.00814 0.00000 0.01147 0.01096 2.01161 A16 1.41788 0.04118 0.00000 -0.03150 -0.03168 1.38620 A17 1.95095 -0.04529 0.00000 0.00686 0.00702 1.95797 A18 1.76326 0.00986 0.00000 -0.03849 -0.03822 1.72505 A19 2.09235 -0.00872 0.00000 0.01213 0.01179 2.10414 A20 2.09170 -0.00243 0.00000 0.00599 0.00458 2.09628 A21 2.00066 0.00814 0.00000 0.01147 0.01096 2.01161 A22 2.16966 0.02811 0.00000 0.00575 0.00573 2.17539 A23 2.05554 -0.01737 0.00000 -0.00274 -0.00275 2.05280 A24 2.04304 -0.01195 0.00000 -0.00466 -0.00468 2.03836 A25 1.47151 0.02299 0.00000 0.02954 0.02973 1.50124 A26 1.93507 -0.03925 0.00000 0.01332 0.01332 1.94838 A27 1.00835 0.04801 0.00000 -0.02207 -0.02216 0.98618 A28 2.05336 -0.00106 0.00000 -0.00868 -0.00912 2.04424 A29 2.18984 0.02911 0.00000 0.01703 0.01714 2.20698 A30 1.95854 -0.01141 0.00000 -0.00244 -0.00225 1.95629 D1 -1.82690 0.06009 0.00000 -0.01917 -0.01913 -1.84603 D2 1.12517 0.05027 0.00000 -0.02994 -0.02988 1.09529 D3 -2.58087 -0.01317 0.00000 -0.00400 -0.00404 -2.58491 D4 0.37120 -0.02299 0.00000 -0.01476 -0.01479 0.35641 D5 0.10361 0.02754 0.00000 0.01055 0.01048 0.11408 D6 3.05568 0.01773 0.00000 -0.00022 -0.00028 3.05540 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05005 0.00418 0.00000 0.00299 0.00333 2.05337 D9 -2.42205 0.02367 0.00000 -0.01260 -0.01249 -2.43455 D10 2.42205 -0.02367 0.00000 0.01260 0.01249 2.43455 D11 -1.81109 -0.01949 0.00000 0.01559 0.01582 -1.79527 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.05005 -0.00418 0.00000 -0.00299 -0.00333 -2.05337 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.81109 0.01949 0.00000 -0.01559 -0.01582 1.79527 D16 1.79939 -0.05020 0.00000 -0.01194 -0.01196 1.78743 D17 -2.77789 -0.01564 0.00000 -0.07446 -0.07461 -2.85250 D18 -0.12306 -0.02038 0.00000 -0.00293 -0.00277 -0.12583 D19 -1.15144 -0.04090 0.00000 -0.00092 -0.00094 -1.15238 D20 0.55447 -0.00634 0.00000 -0.06344 -0.06360 0.49088 D21 -3.07389 -0.01109 0.00000 0.00810 0.00825 -3.06564 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07291 -0.00391 0.00000 -0.00168 -0.00129 -2.07420 D24 2.07485 0.00251 0.00000 0.00442 0.00506 2.07991 D25 -2.07485 -0.00251 0.00000 -0.00442 -0.00506 -2.07991 D26 2.13542 -0.00642 0.00000 -0.00609 -0.00635 2.12907 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07291 0.00391 0.00000 0.00168 0.00129 2.07420 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13542 0.00642 0.00000 0.00609 0.00635 -2.12907 D31 -1.79939 0.05020 0.00000 0.01194 0.01196 -1.78743 D32 1.15144 0.04090 0.00000 0.00092 0.00094 1.15238 D33 0.12306 0.02038 0.00000 0.00293 0.00277 0.12583 D34 3.07389 0.01109 0.00000 -0.00810 -0.00825 3.06564 D35 2.77789 0.01564 0.00000 0.07446 0.07461 2.85250 D36 -0.55447 0.00634 0.00000 0.06344 0.06360 -0.49088 D37 1.82690 -0.06009 0.00000 0.01917 0.01913 1.84603 D38 -0.10361 -0.02754 0.00000 -0.01055 -0.01048 -0.11408 D39 2.58087 0.01317 0.00000 0.00400 0.00404 2.58491 D40 -1.12517 -0.05027 0.00000 0.02994 0.02988 -1.09529 D41 -3.05568 -0.01773 0.00000 0.00022 0.00028 -3.05540 D42 -0.37120 0.02299 0.00000 0.01476 0.01479 -0.35641 Item Value Threshold Converged? Maximum Force 0.146788 0.000450 NO RMS Force 0.032566 0.000300 NO Maximum Displacement 0.123529 0.001800 NO RMS Displacement 0.037018 0.001200 NO Predicted change in Energy=-1.062322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956506 2.231888 1.589913 2 6 0 -0.370728 0.942637 1.632013 3 6 0 -0.906449 -0.188123 1.028755 4 6 0 1.058203 0.439062 -0.742558 5 6 0 1.225414 1.452181 0.192945 6 6 0 0.781948 2.786863 0.022538 7 1 0 -0.431563 3.175334 1.591722 8 1 0 0.640940 0.879649 2.004262 9 1 0 1.551944 1.170473 1.182908 10 1 0 0.373556 3.054560 -0.952875 11 1 0 0.445702 3.455388 0.800787 12 1 0 -1.946157 2.314027 1.138558 13 1 0 -0.560118 -1.177221 1.319094 14 1 0 -1.894582 -0.157093 0.574293 15 1 0 0.663860 0.659650 -1.732376 16 1 0 1.646014 -0.472947 -0.669936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416713 0.000000 3 C 2.484724 1.389077 0.000000 4 C 3.565627 2.816739 2.718596 0.000000 5 C 2.705594 2.208669 2.816739 1.389077 0.000000 6 C 2.405594 2.705594 3.565627 2.484724 1.416713 7 H 1.079657 2.233889 3.443151 3.893000 2.769731 8 H 2.133558 1.079819 2.118056 2.813048 1.987529 9 H 2.754011 1.987529 2.813048 2.118056 1.079819 10 H 2.985235 3.419916 4.010020 2.711789 2.146202 11 H 2.021350 2.769731 3.893000 3.443151 2.233889 12 H 1.090815 2.146202 2.711789 4.010020 3.419916 13 H 3.442744 2.151183 1.087454 3.079244 3.371957 14 H 2.760199 2.156458 1.088074 3.287618 3.531227 15 H 4.016854 3.531227 3.287618 1.088074 2.156458 16 H 4.381342 3.371957 3.079244 1.087454 2.151183 6 7 8 9 10 6 C 0.000000 7 H 2.021350 0.000000 8 H 2.754011 2.567221 0.000000 9 H 2.133558 2.849719 1.260606 0.000000 10 H 1.090815 2.671662 3.680542 3.082199 0.000000 11 H 1.079657 1.213920 2.849719 2.567221 1.800334 12 H 2.985235 1.800334 3.082199 3.680542 3.209914 13 H 4.381342 4.362979 2.478449 3.160858 4.893011 14 H 4.016854 3.778975 3.090067 3.743179 4.217986 15 H 2.760199 4.310249 3.743179 3.090067 2.535249 16 H 3.442744 4.768792 3.160858 2.478449 3.760652 11 12 13 14 15 11 H 0.000000 12 H 2.671662 0.000000 13 H 4.768792 3.760652 0.000000 14 H 4.310249 2.535249 1.837439 0.000000 15 H 3.778975 4.217986 3.766124 3.540256 0.000000 16 H 4.362979 4.893011 3.052746 3.766124 1.837439 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180451 1.250394 -1.202797 2 6 0 -0.446364 -0.016288 -1.104335 3 6 0 0.180451 -1.229397 -1.359298 4 6 0 0.180451 -1.229397 1.359298 5 6 0 -0.446364 -0.016288 1.104335 6 6 0 0.180451 1.250394 1.202797 7 1 0 -0.040143 2.123306 -0.606960 8 1 0 -1.416179 -0.043859 -0.630303 9 1 0 -1.416179 -0.043859 0.630303 10 1 0 1.194156 1.273773 1.604957 11 1 0 -0.040143 2.123306 0.606960 12 1 0 1.194156 1.273773 -1.604957 13 1 0 -0.412699 -2.125396 -1.526373 14 1 0 1.187632 -1.256082 -1.770128 15 1 0 1.187632 -1.256082 1.770128 16 1 0 -0.412699 -2.125396 1.526373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988187 3.5472658 2.2502830 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0045443967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971743 0.000000 0.000000 -0.236041 Ang= -27.31 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.416163613 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008136255 -0.032893838 -0.036736587 2 6 -0.066320653 0.003168019 0.044790919 3 6 0.001471957 0.014298151 0.021850062 4 6 0.015743488 0.018854119 0.008982972 5 6 0.044075878 0.038410422 -0.054741650 6 6 -0.023265198 -0.037723522 -0.023096462 7 1 -0.031932564 -0.022798052 0.058030136 8 1 -0.046976541 -0.013056622 0.033261417 9 1 0.037767361 0.013996571 -0.043142960 10 1 0.006716525 -0.002665240 0.006601880 11 1 0.063671178 0.007721979 -0.028165379 12 1 0.006806886 -0.002636394 0.006520411 13 1 0.003254083 0.010102027 -0.010151121 14 1 0.011460203 0.002197162 -0.000022160 15 1 -0.001263562 -0.001864705 0.011449478 16 1 -0.013072786 0.004889925 0.004569044 ------------------------------------------------------------------- Cartesian Forces: Max 0.066320653 RMS 0.027714827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132120472 RMS 0.028675323 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05642 0.00594 0.01608 0.01856 0.01877 Eigenvalues --- 0.02621 0.02820 0.03261 0.04033 0.04786 Eigenvalues --- 0.04940 0.05282 0.05651 0.06411 0.06441 Eigenvalues --- 0.07553 0.08086 0.08249 0.09075 0.09698 Eigenvalues --- 0.10793 0.11442 0.12909 0.13906 0.15675 Eigenvalues --- 0.15757 0.17447 0.23684 0.34434 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34590 0.34598 0.35110 0.38463 0.40781 Eigenvalues --- 0.41776 0.447381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A27 A4 D2 1 0.51861 -0.47911 -0.19659 -0.19659 -0.18712 D40 D1 D37 A10 A16 1 0.18712 -0.16404 0.16404 -0.15373 -0.15373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04457 0.04457 -0.14297 -0.05642 2 R2 -0.47911 -0.47911 0.00000 0.00594 3 R3 0.00103 0.00103 0.00000 0.01608 4 R4 0.00216 0.00216 -0.02447 0.01856 5 R5 -0.04703 -0.04703 0.00000 0.01877 6 R6 -0.00222 -0.00222 -0.02841 0.02621 7 R7 0.51861 0.51861 0.00000 0.02820 8 R8 -0.00463 -0.00463 0.00000 0.03261 9 R9 -0.00356 -0.00356 0.01794 0.04033 10 R10 -0.04703 -0.04703 0.00000 0.04786 11 R11 -0.00356 -0.00356 0.00897 0.04940 12 R12 -0.00463 -0.00463 0.01472 0.05282 13 R13 0.04457 0.04457 0.00000 0.05651 14 R14 -0.00222 -0.00222 0.03863 0.06411 15 R15 0.00216 0.00216 0.00000 0.06441 16 R16 0.00103 0.00103 0.00059 0.07553 17 A1 0.04265 0.04265 -0.01539 0.08086 18 A2 -0.01802 -0.01802 0.00000 0.08249 19 A3 -0.02953 -0.02953 0.01092 0.09075 20 A4 -0.19659 -0.19659 0.00000 0.09698 21 A5 0.09406 0.09406 0.02538 0.10793 22 A6 0.00677 0.00677 0.00000 0.11442 23 A7 0.01560 0.01560 0.00000 0.12909 24 A8 -0.02448 -0.02448 0.05101 0.13906 25 A9 0.00497 0.00497 0.00000 0.15675 26 A10 -0.15373 -0.15373 0.00581 0.15757 27 A11 0.00937 0.00937 0.00000 0.17447 28 A12 0.03816 0.03816 0.03952 0.23684 29 A13 -0.10588 -0.10588 -0.00795 0.34434 30 A14 0.09989 0.09989 0.00000 0.34436 31 A15 0.01646 0.01646 0.00000 0.34436 32 A16 -0.15373 -0.15373 -0.00789 0.34440 33 A17 0.09989 0.09989 -0.00398 0.34441 34 A18 -0.10588 -0.10588 0.00000 0.34441 35 A19 0.03816 0.03816 0.00000 0.34441 36 A20 0.00937 0.00937 -0.03297 0.34590 37 A21 0.01646 0.01646 0.00000 0.34598 38 A22 0.01560 0.01560 -0.00802 0.35110 39 A23 0.00497 0.00497 0.00000 0.38463 40 A24 -0.02448 -0.02448 0.00000 0.40781 41 A25 0.04265 0.04265 -0.02358 0.41776 42 A26 0.09406 0.09406 -0.04915 0.44738 43 A27 -0.19659 -0.19659 0.000001000.00000 44 A28 -0.02953 -0.02953 0.000001000.00000 45 A29 -0.01802 -0.01802 0.000001000.00000 46 A30 0.00677 0.00677 0.000001000.00000 47 D1 -0.16404 -0.16404 0.000001000.00000 48 D2 -0.18712 -0.18712 0.000001000.00000 49 D3 0.07282 0.07282 0.000001000.00000 50 D4 0.04973 0.04973 0.000001000.00000 51 D5 -0.03917 -0.03917 0.000001000.00000 52 D6 -0.06226 -0.06226 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00230 -0.00230 0.000001000.00000 55 D9 -0.09960 -0.09960 0.000001000.00000 56 D10 0.09960 0.09960 0.000001000.00000 57 D11 0.09730 0.09730 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00230 0.00230 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09730 -0.09730 0.000001000.00000 62 D16 0.06656 0.06656 0.000001000.00000 63 D17 -0.14545 -0.14545 0.000001000.00000 64 D18 0.03621 0.03621 0.000001000.00000 65 D19 0.09288 0.09288 0.000001000.00000 66 D20 -0.11913 -0.11913 0.000001000.00000 67 D21 0.06254 0.06254 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01340 0.01340 0.000001000.00000 70 D24 0.01166 0.01166 0.000001000.00000 71 D25 -0.01166 -0.01166 0.000001000.00000 72 D26 0.00174 0.00174 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01340 -0.01340 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00174 -0.00174 0.000001000.00000 77 D31 -0.06656 -0.06656 0.000001000.00000 78 D32 -0.09288 -0.09288 0.000001000.00000 79 D33 -0.03621 -0.03621 0.000001000.00000 80 D34 -0.06254 -0.06254 0.000001000.00000 81 D35 0.14545 0.14545 0.000001000.00000 82 D36 0.11913 0.11913 0.000001000.00000 83 D37 0.16404 0.16404 0.000001000.00000 84 D38 0.03917 0.03917 0.000001000.00000 85 D39 -0.07282 -0.07282 0.000001000.00000 86 D40 0.18712 0.18712 0.000001000.00000 87 D41 0.06226 0.06226 0.000001000.00000 88 D42 -0.04973 -0.04973 0.000001000.00000 RFO step: Lambda0=1.175193566D-01 Lambda=-6.59434688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.02931147 RMS(Int)= 0.00726137 Iteration 2 RMS(Cart)= 0.01037227 RMS(Int)= 0.00032782 Iteration 3 RMS(Cart)= 0.00002168 RMS(Int)= 0.00032763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032763 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67720 -0.04934 0.00000 0.01118 0.01118 2.68838 R2 4.54591 0.13212 0.00000 -0.05389 -0.05379 4.49213 R3 2.04026 -0.03535 0.00000 -0.01410 -0.01410 2.02616 R4 2.06134 -0.00907 0.00000 -0.00258 -0.00258 2.05877 R5 2.62498 -0.04183 0.00000 -0.03519 -0.03517 2.58981 R6 2.04056 -0.03178 0.00000 -0.00989 -0.00989 2.03067 R7 5.13740 0.04828 0.00000 0.27055 0.27044 5.40784 R8 2.05499 -0.01086 0.00000 -0.00539 -0.00539 2.04960 R9 2.05616 -0.01034 0.00000 -0.00473 -0.00473 2.05143 R10 2.62498 -0.04183 0.00000 -0.03519 -0.03517 2.58981 R11 2.05616 -0.01034 0.00000 -0.00473 -0.00473 2.05143 R12 2.05499 -0.01086 0.00000 -0.00539 -0.00539 2.04960 R13 2.67720 -0.04934 0.00000 0.01118 0.01118 2.68838 R14 2.04056 -0.03178 0.00000 -0.00989 -0.00989 2.03067 R15 2.06134 -0.00907 0.00000 -0.00258 -0.00258 2.05877 R16 2.04026 -0.03535 0.00000 -0.01410 -0.01410 2.02616 A1 1.50124 0.01904 0.00000 0.02813 0.02841 1.52965 A2 2.20698 0.02874 0.00000 0.01325 0.01340 2.22038 A3 2.04424 -0.00072 0.00000 -0.00775 -0.00828 2.03596 A4 0.98618 0.04859 0.00000 -0.01913 -0.01922 0.96696 A5 1.94838 -0.03310 0.00000 0.01680 0.01667 1.96505 A6 1.95629 -0.01114 0.00000 0.00310 0.00321 1.95950 A7 2.17539 0.02137 0.00000 0.01164 0.01158 2.18697 A8 2.03836 -0.00783 0.00000 -0.00825 -0.00820 2.03015 A9 2.05280 -0.01423 0.00000 -0.00358 -0.00356 2.04923 A10 1.38620 0.03430 0.00000 -0.03656 -0.03670 1.34950 A11 2.09628 -0.00053 0.00000 0.00376 0.00217 2.09845 A12 2.10414 -0.00715 0.00000 0.01257 0.01228 2.11643 A13 1.72505 0.00800 0.00000 -0.03839 -0.03818 1.68686 A14 1.95797 -0.03928 0.00000 0.01205 0.01230 1.97027 A15 2.01161 0.00629 0.00000 0.00895 0.00853 2.02015 A16 1.38620 0.03430 0.00000 -0.03656 -0.03670 1.34950 A17 1.95797 -0.03928 0.00000 0.01205 0.01230 1.97027 A18 1.72505 0.00800 0.00000 -0.03839 -0.03818 1.68686 A19 2.10414 -0.00715 0.00000 0.01257 0.01228 2.11643 A20 2.09628 -0.00053 0.00000 0.00376 0.00217 2.09845 A21 2.01161 0.00629 0.00000 0.00895 0.00853 2.02015 A22 2.17539 0.02137 0.00000 0.01164 0.01158 2.18697 A23 2.05280 -0.01423 0.00000 -0.00358 -0.00356 2.04923 A24 2.03836 -0.00783 0.00000 -0.00825 -0.00820 2.03015 A25 1.50124 0.01904 0.00000 0.02813 0.02841 1.52965 A26 1.94838 -0.03310 0.00000 0.01680 0.01667 1.96505 A27 0.98618 0.04859 0.00000 -0.01913 -0.01922 0.96696 A28 2.04424 -0.00072 0.00000 -0.00775 -0.00828 2.03596 A29 2.20698 0.02874 0.00000 0.01325 0.01340 2.22038 A30 1.95629 -0.01114 0.00000 0.00310 0.00321 1.95950 D1 -1.84603 0.05102 0.00000 -0.02786 -0.02771 -1.87374 D2 1.09529 0.04499 0.00000 -0.02959 -0.02942 1.06586 D3 -2.58491 -0.02003 0.00000 -0.01923 -0.01926 -2.60417 D4 0.35641 -0.02605 0.00000 -0.02096 -0.02097 0.33544 D5 0.11408 0.02347 0.00000 0.00488 0.00486 0.11894 D6 3.05540 0.01744 0.00000 0.00314 0.00315 3.05855 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05337 0.00278 0.00000 0.00534 0.00572 2.05909 D9 -2.43455 0.02101 0.00000 -0.00564 -0.00545 -2.44000 D10 2.43455 -0.02101 0.00000 0.00564 0.00545 2.44000 D11 -1.79527 -0.01824 0.00000 0.01097 0.01117 -1.78410 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.05337 -0.00278 0.00000 -0.00534 -0.00572 -2.05909 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.79527 0.01824 0.00000 -0.01097 -0.01117 1.78410 D16 1.78743 -0.04239 0.00000 -0.00417 -0.00405 1.78337 D17 -2.85250 -0.01351 0.00000 -0.07020 -0.07023 -2.92274 D18 -0.12583 -0.01589 0.00000 0.00216 0.00234 -0.12350 D19 -1.15238 -0.03703 0.00000 -0.00195 -0.00187 -1.15424 D20 0.49088 -0.00815 0.00000 -0.06798 -0.06805 0.42283 D21 -3.06564 -0.01054 0.00000 0.00437 0.00452 -3.06112 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07420 -0.00427 0.00000 -0.00046 0.00000 -2.07420 D24 2.07991 0.00097 0.00000 0.00601 0.00683 2.08674 D25 -2.07991 -0.00097 0.00000 -0.00601 -0.00683 -2.08674 D26 2.12907 -0.00525 0.00000 -0.00647 -0.00683 2.12224 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07420 0.00427 0.00000 0.00046 0.00000 2.07420 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12907 0.00525 0.00000 0.00647 0.00683 -2.12224 D31 -1.78743 0.04239 0.00000 0.00417 0.00405 -1.78337 D32 1.15238 0.03703 0.00000 0.00195 0.00187 1.15424 D33 0.12583 0.01589 0.00000 -0.00216 -0.00234 0.12350 D34 3.06564 0.01054 0.00000 -0.00437 -0.00452 3.06112 D35 2.85250 0.01351 0.00000 0.07020 0.07023 2.92274 D36 -0.49088 0.00815 0.00000 0.06798 0.06805 -0.42283 D37 1.84603 -0.05102 0.00000 0.02786 0.02771 1.87374 D38 -0.11408 -0.02347 0.00000 -0.00488 -0.00486 -0.11894 D39 2.58491 0.02003 0.00000 0.01923 0.01926 2.60417 D40 -1.09529 -0.04499 0.00000 0.02959 0.02942 -1.06586 D41 -3.05540 -0.01744 0.00000 -0.00314 -0.00315 -3.05855 D42 -0.35641 0.02605 0.00000 0.02096 0.02097 -0.33544 Item Value Threshold Converged? Maximum Force 0.132120 0.000450 NO RMS Force 0.028675 0.000300 NO Maximum Displacement 0.134570 0.001800 NO RMS Displacement 0.037433 0.001200 NO Predicted change in Energy=-5.673356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948996 2.238050 1.578582 2 6 0 -0.394984 0.929159 1.639802 3 6 0 -0.952398 -0.193533 1.085698 4 6 0 1.115676 0.466668 -0.778860 5 6 0 1.238323 1.450568 0.167226 6 6 0 0.768889 2.786458 0.029752 7 1 0 -0.415612 3.168063 1.565110 8 1 0 0.617490 0.856357 1.992411 9 1 0 1.549594 1.153917 1.152033 10 1 0 0.377294 3.068766 -0.946906 11 1 0 0.422356 3.435572 0.809606 12 1 0 -1.945439 2.327269 1.147249 13 1 0 -0.576077 -1.176393 1.347862 14 1 0 -1.943246 -0.170685 0.642799 15 1 0 0.735071 0.684327 -1.771949 16 1 0 1.673539 -0.458237 -0.680373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422628 0.000000 3 C 2.481036 1.370467 0.000000 4 C 3.599750 2.888930 2.861708 0.000000 5 C 2.719635 2.260096 2.888930 1.370467 0.000000 6 C 2.377132 2.719635 3.599750 2.481036 1.422628 7 H 1.072197 2.240244 3.437776 3.890575 2.763941 8 H 2.129367 1.074586 2.094981 2.842532 2.017379 9 H 2.756853 2.017379 2.842532 2.094981 1.074586 10 H 2.971065 3.444617 4.067205 2.710048 2.145047 11 H 1.976358 2.763941 3.890575 3.437776 2.240244 12 H 1.089452 2.145047 2.710048 4.067205 3.444617 13 H 3.442487 2.133395 1.084601 3.175629 3.403949 14 H 2.768795 2.144945 1.085570 3.432832 3.602362 15 H 4.059088 3.602362 3.432832 1.085570 2.144945 16 H 4.387543 3.403949 3.175629 1.084601 2.133395 6 7 8 9 10 6 C 0.000000 7 H 1.976358 0.000000 8 H 2.756853 2.567853 0.000000 9 H 2.129367 2.844196 1.289804 0.000000 10 H 1.089452 2.636055 3.686737 3.073513 0.000000 11 H 1.072197 1.159542 2.844196 2.567853 1.794968 12 H 2.971065 1.794968 3.073513 3.686737 3.214092 13 H 4.387543 4.352843 2.443792 3.160249 4.918968 14 H 4.059088 3.785705 3.071423 3.770123 4.290234 15 H 2.768795 4.316130 3.770123 3.071423 2.548382 16 H 3.442487 4.749400 3.160249 2.443792 3.767100 11 12 13 14 15 11 H 0.000000 12 H 2.636055 0.000000 13 H 4.749400 3.767100 0.000000 14 H 4.316130 2.548382 1.837856 0.000000 15 H 3.785705 4.290234 3.861944 3.706135 0.000000 16 H 4.352843 4.918968 3.112918 3.861944 1.837856 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176727 1.252432 -1.188566 2 6 0 -0.437798 -0.029288 -1.130048 3 6 0 0.176727 -1.216746 -1.430854 4 6 0 0.176727 -1.216746 1.430854 5 6 0 -0.437798 -0.029288 1.130048 6 6 0 0.176727 1.252432 1.188566 7 1 0 -0.045496 2.106593 -0.579771 8 1 0 -1.395457 -0.076806 -0.644902 9 1 0 -1.395457 -0.076806 0.644902 10 1 0 1.181745 1.293883 1.607046 11 1 0 -0.045496 2.106593 0.579771 12 1 0 1.181745 1.293883 -1.607046 13 1 0 -0.411219 -2.119466 -1.556459 14 1 0 1.176492 -1.242590 -1.853067 15 1 0 1.176492 -1.242590 1.853067 16 1 0 -0.411219 -2.119466 1.556459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465002 3.4122386 2.1974932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2634131826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002079 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.420809334 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013649803 -0.027070020 -0.043255514 2 6 -0.050634412 -0.000800938 0.036863404 3 6 -0.002820440 0.012161523 0.022949219 4 6 0.017682073 0.018706637 0.004464329 5 6 0.037235652 0.027250235 -0.042359494 6 6 -0.031100713 -0.032640956 -0.027521922 7 1 -0.034407790 -0.020016741 0.065231196 8 1 -0.039523136 -0.011789945 0.033135255 9 1 0.036894455 0.012605202 -0.035762191 10 1 0.005997003 -0.001917905 0.005949511 11 1 0.069635311 0.013197426 -0.028573173 12 1 0.005975368 -0.001924812 0.005969016 13 1 0.002499745 0.008364714 -0.009638831 14 1 0.009562415 0.001810973 -0.000359754 15 1 -0.001368243 -0.001678473 0.009495234 16 1 -0.011977484 0.003743080 0.003413715 ------------------------------------------------------------------- Cartesian Forces: Max 0.069635311 RMS 0.026119737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126104856 RMS 0.026483974 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01200 0.00577 0.01551 0.01602 0.01876 Eigenvalues --- 0.02437 0.02735 0.03202 0.03889 0.04600 Eigenvalues --- 0.04719 0.05125 0.05456 0.06000 0.06469 Eigenvalues --- 0.07440 0.08257 0.08441 0.09359 0.09841 Eigenvalues --- 0.10589 0.11475 0.12877 0.13803 0.15680 Eigenvalues --- 0.15766 0.17521 0.23505 0.34436 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34552 0.34598 0.35129 0.38593 0.40870 Eigenvalues --- 0.42222 0.447771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D2 D40 A27 1 0.50662 -0.46285 -0.19529 0.19529 -0.19186 A4 D1 D37 A10 A16 1 -0.19186 -0.17713 0.17713 -0.15828 -0.15828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04488 0.04488 -0.14041 -0.01200 2 R2 -0.46285 -0.46285 0.00000 0.00577 3 R3 0.00064 0.00064 0.04242 0.01551 4 R4 0.00203 0.00203 0.00000 0.01602 5 R5 -0.04476 -0.04476 0.00000 0.01876 6 R6 -0.00230 -0.00230 -0.02948 0.02437 7 R7 0.50662 0.50662 0.00000 0.02735 8 R8 -0.00461 -0.00461 0.00000 0.03202 9 R9 -0.00356 -0.00356 0.02027 0.03889 10 R10 -0.04476 -0.04476 0.00000 0.04600 11 R11 -0.00356 -0.00356 0.01009 0.04719 12 R12 -0.00461 -0.00461 0.01598 0.05125 13 R13 0.04488 0.04488 0.00000 0.05456 14 R14 -0.00230 -0.00230 0.03176 0.06000 15 R15 0.00203 0.00203 0.00000 0.06469 16 R16 0.00064 0.00064 -0.00214 0.07440 17 A1 0.03592 0.03592 -0.01328 0.08257 18 A2 -0.02129 -0.02129 0.00000 0.08441 19 A3 -0.03018 -0.03018 0.00981 0.09359 20 A4 -0.19186 -0.19186 0.00000 0.09841 21 A5 0.10237 0.10237 0.03010 0.10589 22 A6 0.01476 0.01476 0.00000 0.11475 23 A7 0.02202 0.02202 0.00000 0.12877 24 A8 -0.02743 -0.02743 0.03497 0.13803 25 A9 0.00239 0.00239 0.00000 0.15680 26 A10 -0.15828 -0.15828 0.00318 0.15766 27 A11 0.00072 0.00072 0.00000 0.17521 28 A12 0.03743 0.03743 0.02963 0.23505 29 A13 -0.11022 -0.11022 0.00000 0.34436 30 A14 0.11216 0.11216 0.00000 0.34436 31 A15 0.01374 0.01374 -0.01238 0.34437 32 A16 -0.15828 -0.15828 0.00300 0.34438 33 A17 0.11216 0.11216 0.00000 0.34441 34 A18 -0.11022 -0.11022 0.00000 0.34441 35 A19 0.03743 0.03743 -0.00586 0.34442 36 A20 0.00072 0.00072 -0.02821 0.34552 37 A21 0.01374 0.01374 0.00000 0.34598 38 A22 0.02202 0.02202 -0.00256 0.35129 39 A23 0.00239 0.00239 0.00000 0.38593 40 A24 -0.02743 -0.02743 0.00000 0.40870 41 A25 0.03592 0.03592 -0.02454 0.42222 42 A26 0.10237 0.10237 -0.03407 0.44777 43 A27 -0.19186 -0.19186 0.000001000.00000 44 A28 -0.03018 -0.03018 0.000001000.00000 45 A29 -0.02129 -0.02129 0.000001000.00000 46 A30 0.01476 0.01476 0.000001000.00000 47 D1 -0.17713 -0.17713 0.000001000.00000 48 D2 -0.19529 -0.19529 0.000001000.00000 49 D3 0.05846 0.05846 0.000001000.00000 50 D4 0.04030 0.04030 0.000001000.00000 51 D5 -0.04746 -0.04746 0.000001000.00000 52 D6 -0.06562 -0.06562 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00087 0.00087 0.000001000.00000 55 D9 -0.09677 -0.09677 0.000001000.00000 56 D10 0.09677 0.09677 0.000001000.00000 57 D11 0.09765 0.09765 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00087 -0.00087 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09765 -0.09765 0.000001000.00000 62 D16 0.08468 0.08468 0.000001000.00000 63 D17 -0.13738 -0.13738 0.000001000.00000 64 D18 0.04376 0.04376 0.000001000.00000 65 D19 0.10609 0.10609 0.000001000.00000 66 D20 -0.11597 -0.11597 0.000001000.00000 67 D21 0.06517 0.06517 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01876 0.01876 0.000001000.00000 70 D24 0.02094 0.02094 0.000001000.00000 71 D25 -0.02094 -0.02094 0.000001000.00000 72 D26 -0.00218 -0.00218 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01876 -0.01876 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00218 0.00218 0.000001000.00000 77 D31 -0.08468 -0.08468 0.000001000.00000 78 D32 -0.10609 -0.10609 0.000001000.00000 79 D33 -0.04376 -0.04376 0.000001000.00000 80 D34 -0.06517 -0.06517 0.000001000.00000 81 D35 0.13738 0.13738 0.000001000.00000 82 D36 0.11597 0.11597 0.000001000.00000 83 D37 0.17713 0.17713 0.000001000.00000 84 D38 0.04746 0.04746 0.000001000.00000 85 D39 -0.05846 -0.05846 0.000001000.00000 86 D40 0.19529 0.19529 0.000001000.00000 87 D41 0.06562 0.06562 0.000001000.00000 88 D42 -0.04030 -0.04030 0.000001000.00000 RFO step: Lambda0=1.345386610D-01 Lambda=-6.76781883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.03103975 RMS(Int)= 0.00718703 Iteration 2 RMS(Cart)= 0.01033684 RMS(Int)= 0.00038914 Iteration 3 RMS(Cart)= 0.00002176 RMS(Int)= 0.00038898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038898 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68838 -0.03509 0.00000 0.01510 0.01510 2.70348 R2 4.49213 0.12610 0.00000 -0.05169 -0.05160 4.44053 R3 2.02616 -0.03530 0.00000 -0.01334 -0.01334 2.01282 R4 2.05877 -0.00799 0.00000 -0.00201 -0.00201 2.05675 R5 2.58981 -0.03697 0.00000 -0.02916 -0.02914 2.56067 R6 2.03067 -0.02557 0.00000 -0.00778 -0.00778 2.02289 R7 5.40784 0.04409 0.00000 0.26969 0.26961 5.67745 R8 2.04960 -0.00904 0.00000 -0.00430 -0.00430 2.04530 R9 2.05143 -0.00854 0.00000 -0.00377 -0.00377 2.04766 R10 2.58981 -0.03697 0.00000 -0.02916 -0.02914 2.56067 R11 2.05143 -0.00854 0.00000 -0.00377 -0.00377 2.04766 R12 2.04960 -0.00904 0.00000 -0.00430 -0.00430 2.04530 R13 2.68838 -0.03509 0.00000 0.01510 0.01510 2.70348 R14 2.03067 -0.02557 0.00000 -0.00778 -0.00778 2.02289 R15 2.05877 -0.00799 0.00000 -0.00201 -0.00201 2.05675 R16 2.02616 -0.03530 0.00000 -0.01334 -0.01334 2.01282 A1 1.52965 0.01544 0.00000 0.02323 0.02364 1.55329 A2 2.22038 0.02909 0.00000 0.01142 0.01159 2.23198 A3 2.03596 -0.00038 0.00000 -0.00762 -0.00822 2.02773 A4 0.96696 0.05139 0.00000 -0.01585 -0.01596 0.95100 A5 1.96505 -0.02901 0.00000 0.02218 0.02196 1.98701 A6 1.95950 -0.01178 0.00000 0.00559 0.00569 1.96519 A7 2.18697 0.01605 0.00000 0.01333 0.01320 2.20017 A8 2.03015 -0.00441 0.00000 -0.00889 -0.00880 2.02136 A9 2.04923 -0.01185 0.00000 -0.00369 -0.00366 2.04558 A10 1.34950 0.03000 0.00000 -0.04169 -0.04174 1.30777 A11 2.09845 0.00076 0.00000 0.00089 -0.00098 2.09747 A12 2.11643 -0.00634 0.00000 0.01284 0.01267 2.12910 A13 1.68686 0.00705 0.00000 -0.04085 -0.04066 1.64620 A14 1.97027 -0.03518 0.00000 0.02030 0.02053 1.99080 A15 2.02015 0.00486 0.00000 0.00700 0.00674 2.02689 A16 1.34950 0.03000 0.00000 -0.04169 -0.04174 1.30777 A17 1.97027 -0.03518 0.00000 0.02030 0.02053 1.99080 A18 1.68686 0.00705 0.00000 -0.04085 -0.04066 1.64620 A19 2.11643 -0.00634 0.00000 0.01284 0.01267 2.12910 A20 2.09845 0.00076 0.00000 0.00089 -0.00098 2.09747 A21 2.02015 0.00486 0.00000 0.00700 0.00674 2.02689 A22 2.18697 0.01605 0.00000 0.01333 0.01320 2.20017 A23 2.04923 -0.01185 0.00000 -0.00369 -0.00366 2.04558 A24 2.03015 -0.00441 0.00000 -0.00889 -0.00880 2.02136 A25 1.52965 0.01544 0.00000 0.02323 0.02364 1.55329 A26 1.96505 -0.02901 0.00000 0.02218 0.02196 1.98701 A27 0.96696 0.05139 0.00000 -0.01585 -0.01596 0.95100 A28 2.03596 -0.00038 0.00000 -0.00762 -0.00822 2.02773 A29 2.22038 0.02909 0.00000 0.01142 0.01159 2.23198 A30 1.95950 -0.01178 0.00000 0.00559 0.00569 1.96519 D1 -1.87374 0.04502 0.00000 -0.03825 -0.03806 -1.91180 D2 1.06586 0.04217 0.00000 -0.03448 -0.03425 1.03162 D3 -2.60417 -0.02649 0.00000 -0.03080 -0.03083 -2.63500 D4 0.33544 -0.02935 0.00000 -0.02702 -0.02702 0.30842 D5 0.11894 0.02028 0.00000 -0.00214 -0.00214 0.11681 D6 3.05855 0.01742 0.00000 0.00163 0.00167 3.06022 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05909 0.00146 0.00000 0.00594 0.00635 2.06544 D9 -2.44000 0.01885 0.00000 -0.00512 -0.00491 -2.44491 D10 2.44000 -0.01885 0.00000 0.00512 0.00491 2.44491 D11 -1.78410 -0.01739 0.00000 0.01106 0.01126 -1.77284 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.05909 -0.00146 0.00000 -0.00594 -0.00635 -2.06544 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.78410 0.01739 0.00000 -0.01106 -0.01126 1.77284 D16 1.78337 -0.03687 0.00000 0.00751 0.00770 1.79107 D17 -2.92274 -0.01129 0.00000 -0.06506 -0.06495 -2.98769 D18 -0.12350 -0.01281 0.00000 0.00763 0.00778 -0.11571 D19 -1.15424 -0.03481 0.00000 0.00421 0.00434 -1.14990 D20 0.42283 -0.00922 0.00000 -0.06836 -0.06831 0.35452 D21 -3.06112 -0.01074 0.00000 0.00433 0.00443 -3.05669 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07420 -0.00472 0.00000 0.00148 0.00208 -2.07212 D24 2.08674 -0.00039 0.00000 0.00851 0.00962 2.09637 D25 -2.08674 0.00039 0.00000 -0.00851 -0.00962 -2.09637 D26 2.12224 -0.00433 0.00000 -0.00703 -0.00755 2.11470 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07420 0.00472 0.00000 -0.00148 -0.00208 2.07212 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12224 0.00433 0.00000 0.00703 0.00755 -2.11470 D31 -1.78337 0.03687 0.00000 -0.00751 -0.00770 -1.79107 D32 1.15424 0.03481 0.00000 -0.00421 -0.00434 1.14990 D33 0.12350 0.01281 0.00000 -0.00763 -0.00778 0.11571 D34 3.06112 0.01074 0.00000 -0.00433 -0.00443 3.05669 D35 2.92274 0.01129 0.00000 0.06506 0.06495 2.98769 D36 -0.42283 0.00922 0.00000 0.06836 0.06831 -0.35452 D37 1.87374 -0.04502 0.00000 0.03825 0.03806 1.91180 D38 -0.11894 -0.02028 0.00000 0.00214 0.00214 -0.11681 D39 2.60417 0.02649 0.00000 0.03080 0.03083 2.63500 D40 -1.06586 -0.04217 0.00000 0.03448 0.03425 -1.03162 D41 -3.05855 -0.01742 0.00000 -0.00163 -0.00167 -3.06022 D42 -0.33544 0.02935 0.00000 0.02702 0.02702 -0.30842 Item Value Threshold Converged? Maximum Force 0.126105 0.000450 NO RMS Force 0.026484 0.000300 NO Maximum Displacement 0.151041 0.001800 NO RMS Displacement 0.038510 0.001200 NO Predicted change in Energy=-9.752359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942537 2.245139 1.567303 2 6 0 -0.416369 0.916900 1.642159 3 6 0 -0.997555 -0.200600 1.142594 4 6 0 1.173622 0.492515 -0.814921 5 6 0 1.245582 1.447453 0.143758 6 6 0 0.755615 2.787248 0.036264 7 1 0 -0.401726 3.162429 1.542351 8 1 0 0.599822 0.835773 1.968774 9 1 0 1.534985 1.134309 1.125639 10 1 0 0.386260 3.086367 -0.942864 11 1 0 0.402184 3.419065 0.817553 12 1 0 -1.947900 2.341222 1.161594 13 1 0 -0.589868 -1.176009 1.374545 14 1 0 -1.994788 -0.188595 0.718895 15 1 0 0.814998 0.708386 -1.814384 16 1 0 1.699153 -0.445274 -0.689217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430620 0.000000 3 C 2.482951 1.355046 0.000000 4 C 3.636593 2.957265 3.004378 0.000000 5 C 2.729587 2.299733 2.957265 1.355046 0.000000 6 C 2.349826 2.729587 3.636593 2.482951 1.430620 7 H 1.065138 2.247793 3.438718 3.894470 2.758773 8 H 2.127525 1.070469 2.075634 2.862871 2.030232 9 H 2.750840 2.030232 2.862871 2.075634 1.070469 10 H 2.962145 3.468882 4.131372 2.713738 2.145978 11 H 1.936104 2.758773 3.894470 3.438718 2.247793 12 H 1.088387 2.145978 2.713738 4.131372 3.468882 13 H 3.444675 2.117071 1.082327 3.269195 3.430199 14 H 2.783898 2.136807 1.083577 3.585433 3.675246 15 H 4.109300 3.675246 3.585433 1.083577 2.136807 16 H 4.394170 3.430199 3.269195 1.082327 2.117071 6 7 8 9 10 6 C 0.000000 7 H 1.936104 0.000000 8 H 2.750840 2.568708 0.000000 9 H 2.127525 2.835096 1.294036 0.000000 10 H 1.088387 2.608257 3.686247 3.067377 0.000000 11 H 1.065138 1.112414 2.835096 2.568708 1.791650 12 H 2.962145 1.791650 3.067377 3.686247 3.229905 13 H 4.394170 4.345756 2.411584 3.148734 4.948844 14 H 4.109300 3.800696 3.056719 3.791413 4.376780 15 H 2.783898 4.332484 3.791413 3.056719 2.568687 16 H 3.444675 4.733826 3.148734 2.411584 3.776309 11 12 13 14 15 11 H 0.000000 12 H 2.608257 0.000000 13 H 4.733826 3.776309 0.000000 14 H 4.332484 2.568687 1.838114 0.000000 15 H 3.800696 4.376780 3.961548 3.888056 0.000000 16 H 4.345756 4.948844 3.167445 3.961548 1.838114 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172482 1.255812 -1.174913 2 6 0 -0.427472 -0.042688 -1.149867 3 6 0 0.172482 -1.205475 -1.502189 4 6 0 0.172482 -1.205475 1.502189 5 6 0 -0.427472 -0.042688 1.149867 6 6 0 0.172482 1.255812 1.174913 7 1 0 -0.053653 2.092822 -0.556207 8 1 0 -1.370004 -0.111091 -0.647018 9 1 0 -1.370004 -0.111091 0.647018 10 1 0 1.166045 1.317319 1.614953 11 1 0 -0.053653 2.092822 0.556207 12 1 0 1.166045 1.317319 -1.614953 13 1 0 -0.408910 -2.114743 -1.583722 14 1 0 1.161575 -1.230198 -1.944028 15 1 0 1.161575 -1.230198 1.944028 16 1 0 -0.408910 -2.114743 1.583722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4893400 3.2877030 2.1442419 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5200112651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.54D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002290 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.420940944 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019083436 -0.025880217 -0.047264293 2 6 -0.038846655 0.000291007 0.033699875 3 6 -0.005461439 0.008568562 0.020050228 4 6 0.016267629 0.015505235 0.000459485 5 6 0.033367750 0.023344351 -0.031408015 6 6 -0.035030750 -0.030971154 -0.032886331 7 1 -0.037049017 -0.017648060 0.072117971 8 1 -0.035281576 -0.011203904 0.034252230 9 1 0.037562139 0.012050337 -0.031423040 10 1 0.005034335 -0.001344836 0.005640760 11 1 0.075448452 0.018265035 -0.029308785 12 1 0.005536371 -0.001184569 0.005188128 13 1 0.001223842 0.006782900 -0.008547785 14 1 0.007964631 0.001647751 -0.000406242 15 1 -0.001286483 -0.001305525 0.007934484 16 1 -0.010365793 0.003083086 0.001901331 ------------------------------------------------------------------- Cartesian Forces: Max 0.075448452 RMS 0.025894368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126196219 RMS 0.025746284 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 --- -0.01384 0.00564 0.01588 0.01874 0.02023 Eigenvalues --- 0.02568 0.02638 0.03130 0.04061 0.04419 Eigenvalues --- 0.04518 0.05024 0.05259 0.05737 0.06486 Eigenvalues --- 0.07322 0.08408 0.08622 0.09703 0.09981 Eigenvalues --- 0.11521 0.11925 0.12904 0.13787 0.15703 Eigenvalues --- 0.15823 0.17624 0.23417 0.34436 0.34436 Eigenvalues --- 0.34438 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34587 0.34598 0.35267 0.38714 0.40969 Eigenvalues --- 0.42473 0.451461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D20 D36 D3 D39 1 0.72670 -0.20652 0.20652 -0.19209 0.19209 D1 D37 R2 A16 A10 1 -0.17259 0.17259 -0.16432 -0.15043 -0.15043 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04527 0.07621 -0.01218 -0.01384 2 R2 -0.44843 -0.16432 0.00000 0.00564 3 R3 0.00101 -0.03400 0.00000 0.01588 4 R4 0.00208 0.00025 0.00000 0.01874 5 R5 -0.04043 -0.02811 0.07161 0.02023 6 R6 -0.00181 -0.00248 -0.11393 0.02568 7 R7 0.48593 0.72670 0.00000 0.02638 8 R8 -0.00432 -0.00007 0.00000 0.03130 9 R9 -0.00331 -0.00035 0.07735 0.04061 10 R10 -0.04043 -0.02811 0.00000 0.04419 11 R11 -0.00331 -0.00035 0.02460 0.04518 12 R12 -0.00432 -0.00007 0.05074 0.05024 13 R13 0.04527 0.07621 0.00000 0.05259 14 R14 -0.00181 -0.00248 0.05732 0.05737 15 R15 0.00208 0.00025 0.00000 0.06486 16 R16 0.00101 -0.03400 -0.00577 0.07322 17 A1 0.02919 0.03041 -0.02495 0.08408 18 A2 -0.02509 0.05440 0.00000 0.08622 19 A3 -0.03081 -0.01922 0.01894 0.09703 20 A4 -0.18797 0.02087 0.00000 0.09981 21 A5 0.10978 0.06966 0.00000 0.11521 22 A6 0.02281 -0.00008 0.12796 0.11925 23 A7 0.02874 0.02015 0.00000 0.12904 24 A8 -0.03021 0.00126 0.03311 0.13787 25 A9 -0.00053 -0.00631 0.00000 0.15703 26 A10 -0.16160 -0.15043 -0.00598 0.15823 27 A11 -0.00877 -0.00829 0.00000 0.17624 28 A12 0.03689 0.03859 0.03610 0.23417 29 A13 -0.11362 -0.09681 0.00000 0.34436 30 A14 0.12465 0.08594 0.00000 0.34436 31 A15 0.01142 0.01210 -0.02534 0.34438 32 A16 -0.16160 -0.15043 -0.01130 0.34439 33 A17 0.12465 0.08594 0.00000 0.34441 34 A18 -0.11362 -0.09681 0.00000 0.34441 35 A19 0.03689 0.03859 -0.00717 0.34442 36 A20 -0.00877 -0.00829 -0.05737 0.34587 37 A21 0.01142 0.01210 0.00000 0.34598 38 A22 0.02874 0.02015 -0.01899 0.35267 39 A23 -0.00053 -0.00631 0.00000 0.38714 40 A24 -0.03021 0.00126 0.00000 0.40969 41 A25 0.02919 0.03041 -0.04533 0.42473 42 A26 0.10978 0.06966 -0.03573 0.45146 43 A27 -0.18797 0.02087 0.000001000.00000 44 A28 -0.03081 -0.01922 0.000001000.00000 45 A29 -0.02509 0.05440 0.000001000.00000 46 A30 0.02281 -0.00008 0.000001000.00000 47 D1 -0.19008 -0.17259 0.000001000.00000 48 D2 -0.20306 -0.08145 0.000001000.00000 49 D3 0.04522 -0.19209 0.000001000.00000 50 D4 0.03224 -0.10095 0.000001000.00000 51 D5 -0.05644 -0.08130 0.000001000.00000 52 D6 -0.06942 0.00984 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00403 0.00879 0.000001000.00000 55 D9 -0.09446 -0.02939 0.000001000.00000 56 D10 0.09446 0.02939 0.000001000.00000 57 D11 0.09849 0.03817 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00403 -0.00879 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09849 -0.03817 0.000001000.00000 62 D16 0.10463 0.09025 0.000001000.00000 63 D17 -0.12576 -0.11345 0.000001000.00000 64 D18 0.05162 0.07672 0.000001000.00000 65 D19 0.12069 -0.00283 0.000001000.00000 66 D20 -0.10970 -0.20652 0.000001000.00000 67 D21 0.06767 -0.01635 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.02575 0.01743 0.000001000.00000 70 D24 0.03241 0.02764 0.000001000.00000 71 D25 -0.03241 -0.02764 0.000001000.00000 72 D26 -0.00666 -0.01021 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.02575 -0.01743 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00666 0.01021 0.000001000.00000 77 D31 -0.10463 -0.09025 0.000001000.00000 78 D32 -0.12069 0.00283 0.000001000.00000 79 D33 -0.05162 -0.07672 0.000001000.00000 80 D34 -0.06767 0.01635 0.000001000.00000 81 D35 0.12576 0.11345 0.000001000.00000 82 D36 0.10970 0.20652 0.000001000.00000 83 D37 0.19008 0.17259 0.000001000.00000 84 D38 0.05644 0.08130 0.000001000.00000 85 D39 -0.04522 0.19209 0.000001000.00000 86 D40 0.20306 0.08145 0.000001000.00000 87 D41 0.06942 -0.00984 0.000001000.00000 88 D42 -0.03224 0.10095 0.000001000.00000 RFO step: Lambda0=7.091172332D-03 Lambda=-2.03270632D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.05500091 RMS(Int)= 0.00261148 Iteration 2 RMS(Cart)= 0.00331780 RMS(Int)= 0.00081062 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00081061 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081061 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70348 -0.02669 0.00000 0.00085 0.00086 2.70434 R2 4.44053 0.12620 0.00000 0.14305 0.14312 4.58365 R3 2.01282 -0.03570 0.00000 -0.02769 -0.02769 1.98513 R4 2.05675 -0.00715 0.00000 -0.00475 -0.00475 2.05200 R5 2.56067 -0.03043 0.00000 -0.02338 -0.02336 2.53731 R6 2.02289 -0.02219 0.00000 -0.01510 -0.01510 2.00779 R7 5.67745 0.04123 0.00000 0.21905 0.21898 5.89643 R8 2.04530 -0.00748 0.00000 -0.00476 -0.00476 2.04055 R9 2.04766 -0.00715 0.00000 -0.00467 -0.00467 2.04299 R10 2.56067 -0.03043 0.00000 -0.02338 -0.02336 2.53731 R11 2.04766 -0.00715 0.00000 -0.00467 -0.00467 2.04299 R12 2.04530 -0.00748 0.00000 -0.00476 -0.00476 2.04055 R13 2.70348 -0.02669 0.00000 0.00085 0.00086 2.70434 R14 2.02289 -0.02219 0.00000 -0.01510 -0.01510 2.00779 R15 2.05675 -0.00715 0.00000 -0.00475 -0.00475 2.05200 R16 2.01282 -0.03570 0.00000 -0.02769 -0.02769 1.98513 A1 1.55329 0.01273 0.00000 0.01892 0.01899 1.57228 A2 2.23198 0.02988 0.00000 0.03788 0.03415 2.26613 A3 2.02773 -0.00008 0.00000 0.00009 -0.00064 2.02710 A4 0.95100 0.05488 0.00000 0.07718 0.07627 1.02728 A5 1.98701 -0.02693 0.00000 -0.01464 -0.01497 1.97204 A6 1.96519 -0.01315 0.00000 -0.00551 -0.00575 1.95944 A7 2.20017 0.01291 0.00000 0.01521 0.01525 2.21542 A8 2.02136 -0.00188 0.00000 -0.00028 -0.00051 2.02085 A9 2.04558 -0.01087 0.00000 -0.01040 -0.01056 2.03502 A10 1.30777 0.02809 0.00000 0.00285 0.00300 1.31076 A11 2.09747 0.00195 0.00000 0.00025 0.00017 2.09764 A12 2.12910 -0.00627 0.00000 0.00231 0.00221 2.13131 A13 1.64620 0.00695 0.00000 -0.01312 -0.01300 1.63320 A14 1.99080 -0.03300 0.00000 -0.01878 -0.01907 1.97172 A15 2.02689 0.00374 0.00000 0.00510 0.00479 2.03168 A16 1.30777 0.02809 0.00000 0.00285 0.00300 1.31076 A17 1.99080 -0.03300 0.00000 -0.01878 -0.01907 1.97172 A18 1.64620 0.00695 0.00000 -0.01312 -0.01300 1.63320 A19 2.12910 -0.00627 0.00000 0.00231 0.00221 2.13131 A20 2.09747 0.00195 0.00000 0.00025 0.00017 2.09764 A21 2.02689 0.00374 0.00000 0.00510 0.00479 2.03168 A22 2.20017 0.01291 0.00000 0.01521 0.01525 2.21542 A23 2.04558 -0.01087 0.00000 -0.01040 -0.01056 2.03502 A24 2.02136 -0.00188 0.00000 -0.00028 -0.00051 2.02085 A25 1.55329 0.01273 0.00000 0.01892 0.01899 1.57228 A26 1.98701 -0.02693 0.00000 -0.01464 -0.01497 1.97204 A27 0.95100 0.05488 0.00000 0.07718 0.07627 1.02728 A28 2.02773 -0.00008 0.00000 0.00009 -0.00064 2.02710 A29 2.23198 0.02988 0.00000 0.03788 0.03415 2.26613 A30 1.96519 -0.01315 0.00000 -0.00551 -0.00575 1.95944 D1 -1.91180 0.04195 0.00000 0.01414 0.01470 -1.89710 D2 1.03162 0.04150 0.00000 0.04037 0.04099 1.07261 D3 -2.63500 -0.03169 0.00000 -0.09438 -0.09562 -2.73062 D4 0.30842 -0.03214 0.00000 -0.06816 -0.06933 0.23909 D5 0.11681 0.01819 0.00000 0.00773 0.00783 0.12463 D6 3.06022 0.01774 0.00000 0.03396 0.03412 3.09434 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06544 0.00030 0.00000 0.00622 0.00519 2.07063 D9 -2.44491 0.01758 0.00000 0.03213 0.02965 -2.41525 D10 2.44491 -0.01758 0.00000 -0.03213 -0.02965 2.41525 D11 -1.77284 -0.01728 0.00000 -0.02590 -0.02447 -1.79731 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.06544 -0.00030 0.00000 -0.00622 -0.00519 -2.07063 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.77284 0.01728 0.00000 0.02590 0.02447 1.79731 D16 1.79107 -0.03370 0.00000 -0.02046 -0.02087 1.77020 D17 -2.98769 -0.00911 0.00000 -0.03452 -0.03468 -3.02237 D18 -0.11571 -0.01110 0.00000 0.00026 0.00012 -0.11559 D19 -1.14990 -0.03419 0.00000 -0.04808 -0.04839 -1.19829 D20 0.35452 -0.00960 0.00000 -0.06214 -0.06220 0.29232 D21 -3.05669 -0.01159 0.00000 -0.02736 -0.02740 -3.08409 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07212 -0.00534 0.00000 -0.00474 -0.00471 -2.07684 D24 2.09637 -0.00177 0.00000 0.00357 0.00345 2.09981 D25 -2.09637 0.00177 0.00000 -0.00357 -0.00345 -2.09981 D26 2.11470 -0.00357 0.00000 -0.00830 -0.00816 2.10654 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07212 0.00534 0.00000 0.00474 0.00471 2.07684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.11470 0.00357 0.00000 0.00830 0.00816 -2.10654 D31 -1.79107 0.03370 0.00000 0.02046 0.02087 -1.77020 D32 1.14990 0.03419 0.00000 0.04808 0.04839 1.19829 D33 0.11571 0.01110 0.00000 -0.00026 -0.00012 0.11559 D34 3.05669 0.01159 0.00000 0.02736 0.02740 3.08409 D35 2.98769 0.00911 0.00000 0.03452 0.03468 3.02237 D36 -0.35452 0.00960 0.00000 0.06214 0.06220 -0.29232 D37 1.91180 -0.04195 0.00000 -0.01414 -0.01470 1.89710 D38 -0.11681 -0.01819 0.00000 -0.00773 -0.00783 -0.12463 D39 2.63500 0.03169 0.00000 0.09438 0.09562 2.73062 D40 -1.03162 -0.04150 0.00000 -0.04037 -0.04099 -1.07261 D41 -3.06022 -0.01774 0.00000 -0.03396 -0.03412 -3.09434 D42 -0.30842 0.03214 0.00000 0.06816 0.06933 -0.23909 Item Value Threshold Converged? Maximum Force 0.126196 0.000450 NO RMS Force 0.025746 0.000300 NO Maximum Displacement 0.183957 0.001800 NO RMS Displacement 0.056871 0.001200 NO Predicted change in Energy=-6.800009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976620 2.234223 1.583754 2 6 0 -0.470619 0.898732 1.675379 3 6 0 -1.037261 -0.214329 1.182619 4 6 0 1.217660 0.505520 -0.850399 5 6 0 1.285339 1.459295 0.092223 6 6 0 0.776264 2.793805 0.003369 7 1 0 -0.468154 3.151804 1.638820 8 1 0 0.521981 0.804731 2.042485 9 1 0 1.618216 1.154687 1.054129 10 1 0 0.392344 3.095868 -0.966416 11 1 0 0.499529 3.460722 0.766365 12 1 0 -1.973518 2.340603 1.166625 13 1 0 -0.617353 -1.183122 1.408691 14 1 0 -2.022990 -0.209269 0.738657 15 1 0 0.841757 0.705258 -1.844175 16 1 0 1.734904 -0.432200 -0.712084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431073 0.000000 3 C 2.481934 1.342685 0.000000 4 C 3.705182 3.063405 3.120258 0.000000 5 C 2.818091 2.429815 3.063405 1.342685 0.000000 6 C 2.425562 2.818091 3.705182 2.481934 1.431073 7 H 1.050488 2.253370 3.444250 4.005121 2.886397 8 H 2.121247 1.062477 2.051607 2.990363 2.194241 9 H 2.859908 2.194241 2.990363 2.051607 1.062477 10 H 3.019911 3.542766 4.197562 2.721123 2.143952 11 H 2.086011 2.886397 4.005121 3.444250 2.253370 12 H 1.085873 2.143952 2.721123 4.197562 3.542766 13 H 3.440635 2.103989 1.079811 3.364858 3.512220 14 H 2.789217 2.124847 1.081106 3.679379 3.761253 15 H 4.170722 3.761253 3.679379 1.081106 2.124847 16 H 4.442189 3.512220 3.364858 1.079811 2.103989 6 7 8 9 10 6 C 0.000000 7 H 2.086011 0.000000 8 H 2.859908 2.579160 0.000000 9 H 2.121247 2.946740 1.516920 0.000000 10 H 1.085873 2.744238 3.784125 3.058358 0.000000 11 H 1.050488 1.339037 2.946740 2.579160 1.774017 12 H 3.019911 1.774017 3.058358 3.784125 3.273774 13 H 4.442189 4.343593 2.377253 3.254048 4.997037 14 H 4.170722 3.811118 3.033981 3.901061 4.434528 15 H 2.789217 4.453393 3.901061 3.033981 2.586010 16 H 3.440635 4.819263 3.254048 2.377253 3.783440 11 12 13 14 15 11 H 0.000000 12 H 2.744238 0.000000 13 H 4.819263 3.783440 0.000000 14 H 4.453393 2.586010 1.836614 0.000000 15 H 3.811118 4.434528 4.034367 3.964108 0.000000 16 H 4.343593 4.997037 3.254948 4.034367 1.836614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171919 1.254885 -1.212781 2 6 0 -0.420081 -0.047997 -1.214907 3 6 0 0.171919 -1.202623 -1.560129 4 6 0 0.171919 -1.202623 1.560129 5 6 0 -0.420081 -0.047997 1.214907 6 6 0 0.171919 1.254885 1.212781 7 1 0 -0.093660 2.113872 -0.669518 8 1 0 -1.376675 -0.121755 -0.758460 9 1 0 -1.376675 -0.121755 0.758460 10 1 0 1.168858 1.328134 1.636887 11 1 0 -0.093660 2.113872 0.669518 12 1 0 1.168858 1.328134 -1.636887 13 1 0 -0.407839 -2.111103 -1.627474 14 1 0 1.166774 -1.234737 -1.982054 15 1 0 1.166774 -1.234737 1.982054 16 1 0 -0.407839 -2.111103 1.627474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4913205 3.0611645 2.0448071 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6544861611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.80D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001709 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.474711711 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013835105 -0.028341022 -0.056505766 2 6 -0.020455331 0.014160305 0.024236845 3 6 -0.010091410 0.001004478 0.012137366 4 6 0.011544197 0.007911314 -0.007369112 5 6 0.019013061 0.026759985 -0.011347519 6 6 -0.043146674 -0.037698292 -0.030078706 7 1 -0.010790268 -0.003941558 0.052766667 8 1 -0.012556366 -0.005819860 0.022640593 9 1 0.023820523 0.005792905 -0.010156499 10 1 0.003963837 -0.001270996 0.004108893 11 1 0.051485911 0.015939159 -0.003381003 12 1 0.004116807 -0.001222162 0.003970976 13 1 0.000962522 0.005165241 -0.007632289 14 1 0.006046774 0.000925136 -0.000582173 15 1 -0.001125851 -0.001364614 0.005884604 16 1 -0.008952625 0.001999982 0.001307123 ------------------------------------------------------------------- Cartesian Forces: Max 0.056505766 RMS 0.019814020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058342681 RMS 0.014329482 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 --- -0.04725 0.00550 0.01642 0.01868 0.02182 Eigenvalues --- 0.02715 0.02915 0.03105 0.04506 0.04531 Eigenvalues --- 0.04884 0.05280 0.05490 0.06331 0.07331 Eigenvalues --- 0.08080 0.08613 0.09058 0.09759 0.09988 Eigenvalues --- 0.11202 0.12668 0.13638 0.15782 0.15860 Eigenvalues --- 0.17678 0.20310 0.26890 0.34435 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34598 0.35226 0.38959 0.41063 0.41089 Eigenvalues --- 0.45018 0.494021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D39 D3 R2 D20 1 0.68182 0.23673 -0.23673 -0.23563 -0.21940 D36 D1 D37 A16 A10 1 0.21940 -0.15970 0.15970 -0.14739 -0.14739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04607 0.06139 -0.00012 -0.04725 2 R2 -0.44151 -0.23563 0.00000 0.00550 3 R3 -0.00081 -0.00905 0.00000 0.01642 4 R4 0.00176 -0.00145 0.00000 0.01868 5 R5 -0.04258 -0.01610 -0.00137 0.02182 6 R6 -0.00288 0.01212 0.00000 0.02715 7 R7 0.50371 0.68182 -0.05113 0.02915 8 R8 -0.00470 -0.00206 0.00000 0.03105 9 R9 -0.00367 -0.00178 0.00000 0.04506 10 R10 -0.04258 -0.01610 -0.01689 0.04531 11 R11 -0.00367 -0.00178 0.00156 0.04884 12 R12 -0.00470 -0.00206 0.02035 0.05280 13 R13 0.04607 0.06139 0.00000 0.05490 14 R14 -0.00288 0.01212 0.00000 0.06331 15 R15 0.00176 -0.00145 0.00380 0.07331 16 R16 -0.00081 -0.00905 0.00358 0.08080 17 A1 0.03191 0.03748 0.00000 0.08613 18 A2 -0.01497 0.02273 0.00099 0.09058 19 A3 -0.02731 -0.00419 0.00151 0.09759 20 A4 -0.18982 0.03454 0.00000 0.09988 21 A5 0.10902 0.06038 0.00000 0.11202 22 A6 0.01918 0.01699 0.00000 0.12668 23 A7 0.02661 0.00516 0.00024 0.13638 24 A8 -0.02721 0.00376 0.00000 0.15782 25 A9 -0.00105 0.00395 0.00998 0.15860 26 A10 -0.16199 -0.14739 0.00000 0.17678 27 A11 -0.01072 -0.00714 0.06334 0.20310 28 A12 0.03435 0.03609 0.05254 0.26890 29 A13 -0.11406 -0.09416 -0.01197 0.34435 30 A14 0.12366 0.07562 0.00000 0.34436 31 A15 0.01132 0.00937 0.00000 0.34436 32 A16 -0.16199 -0.14739 -0.00289 0.34439 33 A17 0.12366 0.07562 0.00000 0.34441 34 A18 -0.11406 -0.09416 0.00000 0.34441 35 A19 0.03435 0.03609 -0.00274 0.34442 36 A20 -0.01072 -0.00714 0.00000 0.34598 37 A21 0.01132 0.00937 0.00116 0.35226 38 A22 0.02661 0.00516 0.00000 0.38959 39 A23 -0.00105 0.00395 0.01699 0.41063 40 A24 -0.02721 0.00376 0.00000 0.41089 41 A25 0.03191 0.03748 -0.04147 0.45018 42 A26 0.10902 0.06038 -0.07537 0.49402 43 A27 -0.18982 0.03454 0.000001000.00000 44 A28 -0.02731 -0.00419 0.000001000.00000 45 A29 -0.01497 0.02273 0.000001000.00000 46 A30 0.01918 0.01699 0.000001000.00000 47 D1 -0.18817 -0.15970 0.000001000.00000 48 D2 -0.20064 -0.06708 0.000001000.00000 49 D3 0.05042 -0.23673 0.000001000.00000 50 D4 0.03794 -0.14411 0.000001000.00000 51 D5 -0.05306 -0.07143 0.000001000.00000 52 D6 -0.06553 0.02118 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01055 0.02758 0.000001000.00000 55 D9 -0.07949 0.02676 0.000001000.00000 56 D10 0.07949 -0.02676 0.000001000.00000 57 D11 0.09004 0.00083 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01055 -0.02758 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09004 -0.00083 0.000001000.00000 62 D16 0.10207 0.07364 0.000001000.00000 63 D17 -0.12928 -0.12615 0.000001000.00000 64 D18 0.05124 0.07142 0.000001000.00000 65 D19 0.11683 -0.01961 0.000001000.00000 66 D20 -0.11451 -0.21940 0.000001000.00000 67 D21 0.06601 -0.02183 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.02580 0.01566 0.000001000.00000 70 D24 0.03333 0.03043 0.000001000.00000 71 D25 -0.03333 -0.03043 0.000001000.00000 72 D26 -0.00752 -0.01476 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.02580 -0.01566 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00752 0.01476 0.000001000.00000 77 D31 -0.10207 -0.07364 0.000001000.00000 78 D32 -0.11683 0.01961 0.000001000.00000 79 D33 -0.05124 -0.07142 0.000001000.00000 80 D34 -0.06601 0.02183 0.000001000.00000 81 D35 0.12928 0.12615 0.000001000.00000 82 D36 0.11451 0.21940 0.000001000.00000 83 D37 0.18817 0.15970 0.000001000.00000 84 D38 0.05306 0.07143 0.000001000.00000 85 D39 -0.05042 0.23673 0.000001000.00000 86 D40 0.20064 0.06708 0.000001000.00000 87 D41 0.06553 -0.02118 0.000001000.00000 88 D42 -0.03794 0.14411 0.000001000.00000 RFO step: Lambda0=3.270585534D-07 Lambda=-7.00672492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.07779823 RMS(Int)= 0.00653966 Iteration 2 RMS(Cart)= 0.00598933 RMS(Int)= 0.00338908 Iteration 3 RMS(Cart)= 0.00006019 RMS(Int)= 0.00338857 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00338857 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70434 -0.02394 0.00000 -0.06370 -0.06376 2.64057 R2 4.58365 0.05834 0.00000 0.05333 0.05133 4.63498 R3 1.98513 -0.00590 0.00000 0.03752 0.03752 2.02265 R4 2.05200 -0.00542 0.00000 -0.01181 -0.01181 2.04019 R5 2.53731 -0.01116 0.00000 0.00625 0.00584 2.54315 R6 2.00779 -0.00339 0.00000 0.01938 0.01938 2.02717 R7 5.89643 0.01998 0.00000 -0.05219 -0.05019 5.84625 R8 2.04055 -0.00586 0.00000 -0.01267 -0.01267 2.02788 R9 2.04299 -0.00527 0.00000 -0.01084 -0.01084 2.03215 R10 2.53731 -0.01116 0.00000 0.00625 0.00584 2.54315 R11 2.04299 -0.00527 0.00000 -0.01084 -0.01084 2.03215 R12 2.04055 -0.00586 0.00000 -0.01267 -0.01267 2.02788 R13 2.70434 -0.02394 0.00000 -0.06370 -0.06376 2.64057 R14 2.00779 -0.00339 0.00000 0.01938 0.01938 2.02717 R15 2.05200 -0.00542 0.00000 -0.01181 -0.01181 2.04019 R16 1.98513 -0.00590 0.00000 0.03752 0.03752 2.02265 A1 1.57228 0.00741 0.00000 0.02845 0.03136 1.60365 A2 2.26613 0.00967 0.00000 -0.03535 -0.05111 2.21502 A3 2.02710 0.00239 0.00000 0.04297 0.04150 2.06859 A4 1.02728 0.03185 0.00000 0.12393 0.13348 1.16075 A5 1.97204 -0.01628 0.00000 -0.06283 -0.06421 1.90783 A6 1.95944 -0.00425 0.00000 0.03421 0.03711 1.99655 A7 2.21542 0.00152 0.00000 -0.02299 -0.02291 2.19251 A8 2.02085 0.00055 0.00000 0.00786 0.00790 2.02875 A9 2.03502 -0.00201 0.00000 0.01540 0.01523 2.05025 A10 1.31076 0.01481 0.00000 0.05351 0.05455 1.36531 A11 2.09764 0.00166 0.00000 0.01017 0.00905 2.10668 A12 2.13131 -0.00321 0.00000 -0.01008 -0.00905 2.12226 A13 1.63320 0.00446 0.00000 0.02022 0.01944 1.65265 A14 1.97172 -0.02035 0.00000 -0.07700 -0.07742 1.89430 A15 2.03168 0.00180 0.00000 0.00109 0.00106 2.03274 A16 1.31076 0.01481 0.00000 0.05351 0.05455 1.36531 A17 1.97172 -0.02035 0.00000 -0.07700 -0.07742 1.89430 A18 1.63320 0.00446 0.00000 0.02022 0.01944 1.65265 A19 2.13131 -0.00321 0.00000 -0.01008 -0.00905 2.12226 A20 2.09764 0.00166 0.00000 0.01017 0.00905 2.10668 A21 2.03168 0.00180 0.00000 0.00109 0.00106 2.03274 A22 2.21542 0.00152 0.00000 -0.02299 -0.02291 2.19251 A23 2.03502 -0.00201 0.00000 0.01540 0.01523 2.05025 A24 2.02085 0.00055 0.00000 0.00786 0.00790 2.02875 A25 1.57228 0.00741 0.00000 0.02845 0.03136 1.60365 A26 1.97204 -0.01628 0.00000 -0.06283 -0.06421 1.90783 A27 1.02728 0.03185 0.00000 0.12393 0.13348 1.16075 A28 2.02710 0.00239 0.00000 0.04297 0.04150 2.06859 A29 2.26613 0.00967 0.00000 -0.03535 -0.05111 2.21502 A30 1.95944 -0.00425 0.00000 0.03421 0.03711 1.99655 D1 -1.89710 0.02440 0.00000 0.09668 0.09669 -1.80041 D2 1.07261 0.02468 0.00000 0.10049 0.10010 1.17271 D3 -2.73062 -0.02460 0.00000 -0.14866 -0.14657 -2.87719 D4 0.23909 -0.02432 0.00000 -0.14485 -0.14316 0.09593 D5 0.12463 0.01047 0.00000 0.05092 0.05120 0.17583 D6 3.09434 0.01075 0.00000 0.05473 0.05461 -3.13423 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.07063 0.00245 0.00000 0.04686 0.04438 2.11501 D9 -2.41525 0.01526 0.00000 0.15760 0.14874 -2.26651 D10 2.41525 -0.01526 0.00000 -0.15760 -0.14874 2.26651 D11 -1.79731 -0.01281 0.00000 -0.11075 -0.10436 -1.90167 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.07063 -0.00245 0.00000 -0.04686 -0.04438 -2.11501 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.79731 0.01281 0.00000 0.11075 0.10436 1.90167 D16 1.77020 -0.02130 0.00000 -0.09123 -0.09113 1.67908 D17 -3.02237 -0.00751 0.00000 -0.03782 -0.03759 -3.05996 D18 -0.11559 -0.00595 0.00000 -0.03159 -0.03194 -0.14753 D19 -1.19829 -0.02180 0.00000 -0.09439 -0.09389 -1.29219 D20 0.29232 -0.00801 0.00000 -0.04097 -0.04035 0.25196 D21 -3.08409 -0.00646 0.00000 -0.03474 -0.03470 -3.11879 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07684 -0.00291 0.00000 -0.01241 -0.01133 -2.08816 D24 2.09981 -0.00072 0.00000 0.00062 0.00179 2.10160 D25 -2.09981 0.00072 0.00000 -0.00062 -0.00179 -2.10160 D26 2.10654 -0.00219 0.00000 -0.01303 -0.01312 2.09342 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07684 0.00291 0.00000 0.01241 0.01133 2.08816 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.10654 0.00219 0.00000 0.01303 0.01312 -2.09342 D31 -1.77020 0.02130 0.00000 0.09123 0.09113 -1.67908 D32 1.19829 0.02180 0.00000 0.09439 0.09389 1.29219 D33 0.11559 0.00595 0.00000 0.03159 0.03194 0.14753 D34 3.08409 0.00646 0.00000 0.03474 0.03470 3.11879 D35 3.02237 0.00751 0.00000 0.03782 0.03759 3.05996 D36 -0.29232 0.00801 0.00000 0.04097 0.04035 -0.25196 D37 1.89710 -0.02440 0.00000 -0.09668 -0.09669 1.80041 D38 -0.12463 -0.01047 0.00000 -0.05092 -0.05120 -0.17583 D39 2.73062 0.02460 0.00000 0.14866 0.14657 2.87719 D40 -1.07261 -0.02468 0.00000 -0.10049 -0.10010 -1.17271 D41 -3.09434 -0.01075 0.00000 -0.05473 -0.05461 3.13423 D42 -0.23909 0.02432 0.00000 0.14485 0.14316 -0.09593 Item Value Threshold Converged? Maximum Force 0.058343 0.000450 NO RMS Force 0.014329 0.000300 NO Maximum Displacement 0.295341 0.001800 NO RMS Displacement 0.080317 0.001200 NO Predicted change in Energy=-4.633398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007745 2.198719 1.557504 2 6 0 -0.512373 0.902070 1.718264 3 6 0 -1.033544 -0.209955 1.167909 4 6 0 1.202183 0.503767 -0.847804 5 6 0 1.326470 1.489093 0.060379 6 6 0 0.764768 2.764567 -0.040579 7 1 0 -0.501694 3.113336 1.787760 8 1 0 0.442802 0.815465 2.198773 9 1 0 1.765339 1.237665 1.006385 10 1 0 0.318968 3.058739 -0.978826 11 1 0 0.654109 3.482308 0.745698 12 1 0 -1.969558 2.328162 1.084490 13 1 0 -0.633438 -1.177332 1.403815 14 1 0 -1.976861 -0.194298 0.651840 15 1 0 0.752955 0.677154 -1.809339 16 1 0 1.729097 -0.423129 -0.726227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397332 0.000000 3 C 2.440115 1.345775 0.000000 4 C 3.679966 3.111761 3.093700 0.000000 5 C 2.862431 2.544509 3.111761 1.345775 0.000000 6 C 2.452724 2.862431 3.679966 2.440115 1.397332 7 H 1.070341 2.212383 3.422184 4.081573 2.994026 8 H 2.104449 1.072730 2.072140 3.155225 2.409849 9 H 2.986194 2.409849 3.155225 2.072140 1.072730 10 H 2.988774 3.551991 4.137889 2.706496 2.135134 11 H 2.251308 2.994026 4.081573 3.422184 2.212383 12 H 1.079621 2.135134 2.706496 4.137889 3.551991 13 H 3.400213 2.106526 1.073105 3.356394 3.571538 14 H 2.736045 2.117548 1.075369 3.583650 3.754414 15 H 4.092781 3.754414 3.583650 1.075369 2.117548 16 H 4.424909 3.571538 3.356394 1.073105 2.106526 6 7 8 9 10 6 C 0.000000 7 H 2.251308 0.000000 8 H 2.986194 2.518177 0.000000 9 H 2.104449 3.044360 1.830068 0.000000 10 H 1.079621 2.886254 3.891625 3.057672 0.000000 11 H 1.070341 1.599347 3.044360 2.518177 1.807128 12 H 2.988774 1.807128 3.057672 3.891625 3.166760 13 H 4.424909 4.309826 2.400311 3.426995 4.952610 14 H 4.092781 3.795639 3.044239 4.022472 4.302575 15 H 2.736045 4.521973 4.022472 3.044239 2.559305 16 H 3.400213 4.878846 3.426995 2.400311 3.765060 11 12 13 14 15 11 H 0.000000 12 H 2.886254 0.000000 13 H 4.878846 3.765060 0.000000 14 H 4.521973 2.559305 1.826638 0.000000 15 H 3.795639 4.302575 3.960500 3.777396 0.000000 16 H 4.309826 4.952610 3.269170 3.960500 1.826638 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184517 1.223050 -1.226362 2 6 0 -0.430492 -0.030821 -1.272254 3 6 0 0.184517 -1.195927 -1.546850 4 6 0 0.184517 -1.195927 1.546850 5 6 0 -0.430492 -0.030821 1.272254 6 6 0 0.184517 1.223050 1.226362 7 1 0 -0.214916 2.119721 -0.799673 8 1 0 -1.440951 -0.076809 -0.915034 9 1 0 -1.440951 -0.076809 0.915034 10 1 0 1.199438 1.312802 1.583380 11 1 0 -0.214916 2.119721 0.799673 12 1 0 1.199438 1.312802 -1.583380 13 1 0 -0.378422 -2.105299 -1.634585 14 1 0 1.203593 -1.228223 -1.888698 15 1 0 1.203593 -1.228223 1.888698 16 1 0 -0.378422 -2.105299 1.634585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5436198 2.9832465 2.0397065 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0020818245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002250 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.525791983 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008963112 0.011114575 -0.048635351 2 6 -0.006669044 -0.003621790 0.016724104 3 6 -0.003799411 0.001515764 0.009468125 4 6 0.008579996 0.005467700 -0.001693042 5 6 0.017253891 0.004015241 -0.004844610 6 6 -0.049905842 -0.007678438 0.004440394 7 1 -0.014413224 -0.012442824 0.033183070 8 1 -0.008101711 -0.003455849 0.009617160 9 1 0.010569579 0.002504675 -0.007216716 10 1 0.001764294 -0.000354218 0.002473849 11 1 0.036039601 0.003663468 -0.012304765 12 1 0.002369258 -0.000161093 0.001928419 13 1 0.002632826 0.000986491 -0.005047864 14 1 0.002556023 0.000809429 -0.002395510 15 1 -0.002639558 -0.000849181 0.002288782 16 1 -0.005199789 -0.001513951 0.002013954 ------------------------------------------------------------------- Cartesian Forces: Max 0.049905842 RMS 0.013997557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021942627 RMS 0.008275411 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 --- -0.04925 0.00551 0.01751 0.01884 0.01974 Eigenvalues --- 0.02373 0.03109 0.03226 0.04656 0.04853 Eigenvalues --- 0.05153 0.05464 0.05661 0.06567 0.07582 Eigenvalues --- 0.08171 0.08434 0.08892 0.09236 0.09590 Eigenvalues --- 0.10810 0.12191 0.13693 0.15769 0.15862 Eigenvalues --- 0.17547 0.19775 0.26119 0.34410 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34453 Eigenvalues --- 0.34598 0.35217 0.39076 0.40786 0.41019 Eigenvalues --- 0.45271 0.470771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D39 D3 R2 D20 1 0.64888 0.26433 -0.26433 -0.26081 -0.22722 D36 D42 D4 D17 D35 1 0.22722 0.17925 -0.17925 -0.14121 0.14121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04370 0.05976 0.01376 -0.04925 2 R2 -0.45274 -0.26081 0.00000 0.00551 3 R3 -0.00011 -0.00946 0.00000 0.01751 4 R4 0.00043 -0.00314 0.00000 0.01884 5 R5 -0.05005 -0.01496 -0.04023 0.01974 6 R6 -0.00298 0.01364 -0.03180 0.02373 7 R7 0.55171 0.64888 0.00000 0.03109 8 R8 -0.00660 -0.00230 0.00000 0.03226 9 R9 -0.00532 -0.00205 -0.01279 0.04656 10 R10 -0.05005 -0.01496 0.00000 0.04853 11 R11 -0.00532 -0.00205 0.00312 0.05153 12 R12 -0.00660 -0.00230 0.01211 0.05464 13 R13 0.04370 0.05976 0.00000 0.05661 14 R14 -0.00298 0.01364 0.00000 0.06567 15 R15 0.00043 -0.00314 0.00270 0.07582 16 R16 -0.00011 -0.00946 0.00417 0.08171 17 A1 0.04225 0.04388 0.00000 0.08434 18 A2 -0.00130 -0.00011 -0.00043 0.08892 19 A3 -0.01545 -0.00173 0.00000 0.09236 20 A4 -0.19668 0.06927 0.00000 0.09590 21 A5 0.09689 0.04729 0.00000 0.10810 22 A6 0.01084 0.01606 0.00000 0.12191 23 A7 0.01859 0.00176 -0.00058 0.13693 24 A8 -0.02389 0.00502 0.00000 0.15769 25 A9 0.00284 0.00503 0.00510 0.15862 26 A10 -0.16046 -0.13661 0.00000 0.17547 27 A11 -0.00356 -0.00271 0.02867 0.19775 28 A12 0.02900 0.03240 0.02109 0.26119 29 A13 -0.10960 -0.08993 -0.00455 0.34410 30 A14 0.10658 0.05707 0.00000 0.34436 31 A15 0.01138 0.00855 0.00000 0.34436 32 A16 -0.16046 -0.13661 0.00003 0.34439 33 A17 0.10658 0.05707 0.00000 0.34441 34 A18 -0.10960 -0.08993 0.00000 0.34441 35 A19 0.02900 0.03240 -0.00102 0.34453 36 A20 -0.00356 -0.00271 0.00000 0.34598 37 A21 0.01138 0.00855 0.00278 0.35217 38 A22 0.01859 0.00176 0.00000 0.39076 39 A23 0.00284 0.00503 0.01610 0.40786 40 A24 -0.02389 0.00502 0.00000 0.41019 41 A25 0.04225 0.04388 -0.00704 0.45271 42 A26 0.09689 0.04729 -0.03509 0.47077 43 A27 -0.19668 0.06927 0.000001000.00000 44 A28 -0.01545 -0.00173 0.000001000.00000 45 A29 -0.00130 -0.00011 0.000001000.00000 46 A30 0.01084 0.01606 0.000001000.00000 47 D1 -0.17028 -0.13733 0.000001000.00000 48 D2 -0.18803 -0.05226 0.000001000.00000 49 D3 0.05031 -0.26433 0.000001000.00000 50 D4 0.03256 -0.17925 0.000001000.00000 51 D5 -0.03554 -0.05592 0.000001000.00000 52 D6 -0.05329 0.02916 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02559 0.02881 0.000001000.00000 55 D9 -0.03872 0.04595 0.000001000.00000 56 D10 0.03872 -0.04595 0.000001000.00000 57 D11 0.06431 -0.01715 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02559 -0.02881 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.06431 0.01715 0.000001000.00000 62 D16 0.07125 0.04662 0.000001000.00000 63 D17 -0.15399 -0.14121 0.000001000.00000 64 D18 0.04084 0.06072 0.000001000.00000 65 D19 0.09148 -0.03939 0.000001000.00000 66 D20 -0.13376 -0.22722 0.000001000.00000 67 D21 0.06107 -0.02529 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01747 0.00508 0.000001000.00000 70 D24 0.02194 0.01836 0.000001000.00000 71 D25 -0.02194 -0.01836 0.000001000.00000 72 D26 -0.00447 -0.01328 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01747 -0.00508 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00447 0.01328 0.000001000.00000 77 D31 -0.07125 -0.04662 0.000001000.00000 78 D32 -0.09148 0.03939 0.000001000.00000 79 D33 -0.04084 -0.06072 0.000001000.00000 80 D34 -0.06107 0.02529 0.000001000.00000 81 D35 0.15399 0.14121 0.000001000.00000 82 D36 0.13376 0.22722 0.000001000.00000 83 D37 0.17028 0.13733 0.000001000.00000 84 D38 0.03554 0.05592 0.000001000.00000 85 D39 -0.05031 0.26433 0.000001000.00000 86 D40 0.18803 0.05226 0.000001000.00000 87 D41 0.05329 -0.02916 0.000001000.00000 88 D42 -0.03256 0.17925 0.000001000.00000 RFO step: Lambda0=3.585283987D-03 Lambda=-4.89167082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.06277685 RMS(Int)= 0.00290350 Iteration 2 RMS(Cart)= 0.00285261 RMS(Int)= 0.00132422 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00132420 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00132420 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64057 0.00184 0.00000 -0.01256 -0.01260 2.62797 R2 4.63498 0.01754 0.00000 -0.01984 -0.02057 4.61441 R3 2.02265 -0.01031 0.00000 -0.00605 -0.00605 2.01661 R4 2.04019 -0.00297 0.00000 -0.00628 -0.00628 2.03391 R5 2.54315 -0.00517 0.00000 0.00519 0.00508 2.54823 R6 2.02717 -0.00263 0.00000 0.00109 0.00109 2.02825 R7 5.84625 0.00524 0.00000 -0.20245 -0.20172 5.64452 R8 2.02788 -0.00102 0.00000 -0.00045 -0.00045 2.02743 R9 2.03215 -0.00108 0.00000 -0.00068 -0.00068 2.03147 R10 2.54315 -0.00517 0.00000 0.00519 0.00508 2.54823 R11 2.03215 -0.00108 0.00000 -0.00068 -0.00068 2.03147 R12 2.02788 -0.00102 0.00000 -0.00045 -0.00045 2.02743 R13 2.64057 0.00184 0.00000 -0.01256 -0.01260 2.62797 R14 2.02717 -0.00263 0.00000 0.00109 0.00109 2.02825 R15 2.04019 -0.00297 0.00000 -0.00628 -0.00628 2.03391 R16 2.02265 -0.01031 0.00000 -0.00605 -0.00605 2.01661 A1 1.60365 0.00593 0.00000 0.02457 0.02558 1.62923 A2 2.21502 0.00045 0.00000 -0.03016 -0.03545 2.17957 A3 2.06859 0.00226 0.00000 0.02493 0.02472 2.09331 A4 1.16075 0.02194 0.00000 0.08830 0.09176 1.25251 A5 1.90783 -0.01089 0.00000 -0.05859 -0.05903 1.84880 A6 1.99655 -0.00101 0.00000 0.01200 0.01372 2.01026 A7 2.19251 0.00205 0.00000 -0.00421 -0.00440 2.18811 A8 2.02875 0.00005 0.00000 0.00188 0.00184 2.03059 A9 2.05025 -0.00208 0.00000 -0.00181 -0.00198 2.04827 A10 1.36531 0.00836 0.00000 0.06298 0.06310 1.42842 A11 2.10668 0.00083 0.00000 0.00670 0.00493 2.11161 A12 2.12226 -0.00148 0.00000 -0.01218 -0.01092 2.11134 A13 1.65265 0.00231 0.00000 0.02768 0.02737 1.68002 A14 1.89430 -0.01308 0.00000 -0.07170 -0.07166 1.82264 A15 2.03274 0.00116 0.00000 0.00124 0.00148 2.03422 A16 1.36531 0.00836 0.00000 0.06298 0.06310 1.42842 A17 1.89430 -0.01308 0.00000 -0.07170 -0.07166 1.82264 A18 1.65265 0.00231 0.00000 0.02768 0.02737 1.68002 A19 2.12226 -0.00148 0.00000 -0.01218 -0.01092 2.11134 A20 2.10668 0.00083 0.00000 0.00670 0.00493 2.11161 A21 2.03274 0.00116 0.00000 0.00124 0.00148 2.03422 A22 2.19251 0.00205 0.00000 -0.00421 -0.00440 2.18811 A23 2.05025 -0.00208 0.00000 -0.00181 -0.00198 2.04827 A24 2.02875 0.00005 0.00000 0.00188 0.00184 2.03059 A25 1.60365 0.00593 0.00000 0.02457 0.02558 1.62923 A26 1.90783 -0.01089 0.00000 -0.05859 -0.05903 1.84880 A27 1.16075 0.02194 0.00000 0.08830 0.09176 1.25251 A28 2.06859 0.00226 0.00000 0.02493 0.02472 2.09331 A29 2.21502 0.00045 0.00000 -0.03016 -0.03545 2.17957 A30 1.99655 -0.00101 0.00000 0.01200 0.01372 2.01026 D1 -1.80041 0.01440 0.00000 0.09638 0.09643 -1.70398 D2 1.17271 0.01435 0.00000 0.06662 0.06649 1.23920 D3 -2.87719 -0.01900 0.00000 -0.05031 -0.04924 -2.92643 D4 0.09593 -0.01904 0.00000 -0.08008 -0.07918 0.01675 D5 0.17583 0.00586 0.00000 0.04945 0.04954 0.22537 D6 -3.13423 0.00582 0.00000 0.01968 0.01960 -3.11464 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.11501 0.00229 0.00000 0.02302 0.02215 2.13716 D9 -2.26651 0.00971 0.00000 0.07578 0.07224 -2.19427 D10 2.26651 -0.00971 0.00000 -0.07578 -0.07224 2.19427 D11 -1.90167 -0.00742 0.00000 -0.05276 -0.05008 -1.95175 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.11501 -0.00229 0.00000 -0.02302 -0.02215 -2.13716 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.90167 0.00742 0.00000 0.05276 0.05008 1.95175 D16 1.67908 -0.01313 0.00000 -0.07907 -0.07886 1.60022 D17 -3.05996 -0.00556 0.00000 -0.01003 -0.00984 -3.06980 D18 -0.14753 -0.00269 0.00000 -0.03207 -0.03213 -0.17966 D19 -1.29219 -0.01327 0.00000 -0.04928 -0.04897 -1.34116 D20 0.25196 -0.00570 0.00000 0.01975 0.02005 0.27201 D21 -3.11879 -0.00284 0.00000 -0.00229 -0.00224 -3.12103 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.08816 -0.00131 0.00000 -0.00748 -0.00613 -2.09430 D24 2.10160 0.00017 0.00000 -0.00022 0.00147 2.10307 D25 -2.10160 -0.00017 0.00000 0.00022 -0.00147 -2.10307 D26 2.09342 -0.00149 0.00000 -0.00726 -0.00760 2.08582 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.08816 0.00131 0.00000 0.00748 0.00613 2.09430 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09342 0.00149 0.00000 0.00726 0.00760 -2.08582 D31 -1.67908 0.01313 0.00000 0.07907 0.07886 -1.60022 D32 1.29219 0.01327 0.00000 0.04928 0.04897 1.34116 D33 0.14753 0.00269 0.00000 0.03207 0.03213 0.17966 D34 3.11879 0.00284 0.00000 0.00229 0.00224 3.12103 D35 3.05996 0.00556 0.00000 0.01003 0.00984 3.06980 D36 -0.25196 0.00570 0.00000 -0.01975 -0.02005 -0.27201 D37 1.80041 -0.01440 0.00000 -0.09638 -0.09643 1.70398 D38 -0.17583 -0.00586 0.00000 -0.04945 -0.04954 -0.22537 D39 2.87719 0.01900 0.00000 0.05031 0.04924 2.92643 D40 -1.17271 -0.01435 0.00000 -0.06662 -0.06649 -1.23920 D41 3.13423 -0.00582 0.00000 -0.01968 -0.01960 3.11464 D42 -0.09593 0.01904 0.00000 0.08008 0.07918 -0.01675 Item Value Threshold Converged? Maximum Force 0.021943 0.000450 NO RMS Force 0.008275 0.000300 NO Maximum Displacement 0.201280 0.001800 NO RMS Displacement 0.063328 0.001200 NO Predicted change in Energy=-2.132991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014049 2.194295 1.540593 2 6 0 -0.533665 0.904788 1.741462 3 6 0 -0.995876 -0.204481 1.129710 4 6 0 1.162708 0.484614 -0.816452 5 6 0 1.348357 1.505595 0.044647 6 6 0 0.750599 2.757632 -0.050398 7 1 0 -0.531981 3.084566 1.877964 8 1 0 0.383895 0.818646 2.291593 9 1 0 1.854311 1.288054 0.965879 10 1 0 0.249015 3.045873 -0.958004 11 1 0 0.749997 3.493818 0.722144 12 1 0 -1.942547 2.346251 1.017889 13 1 0 -0.617011 -1.175018 1.385771 14 1 0 -1.899320 -0.179518 0.547633 15 1 0 0.646442 0.633177 -1.747604 16 1 0 1.710602 -0.431963 -0.712786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390664 0.000000 3 C 2.433779 1.348465 0.000000 4 C 3.635511 3.097926 2.986953 0.000000 5 C 2.879778 2.604257 3.097926 1.348465 0.000000 6 C 2.441840 2.879778 3.635511 2.433779 1.390664 7 H 1.067141 2.184048 3.404837 4.109939 3.064290 8 H 2.100157 1.073304 2.073772 3.221501 2.539853 9 H 3.062525 2.539853 3.221501 2.073772 1.073304 10 H 2.926346 3.533263 4.058707 2.723035 2.141569 11 H 2.338905 3.064290 4.109939 3.404837 2.184048 12 H 1.076299 2.141569 2.723035 4.058707 3.533263 13 H 3.396157 2.111648 1.072869 3.282006 3.584267 14 H 2.721151 2.113281 1.075010 3.417282 3.693237 15 H 4.000820 3.693237 3.417282 1.075010 2.113281 16 H 4.404392 3.584267 3.282006 1.072869 2.111648 6 7 8 9 10 6 C 0.000000 7 H 2.338905 0.000000 8 H 3.062525 2.478772 0.000000 9 H 2.100157 3.123099 2.034696 0.000000 10 H 1.076299 2.941796 3.941905 3.060757 0.000000 11 H 1.067141 1.773943 3.123099 2.478772 1.809568 12 H 2.926346 1.809568 3.060757 3.941905 3.032584 13 H 4.404392 4.288769 2.407701 3.514323 4.905018 14 H 4.000820 3.780693 3.041513 4.051968 4.157575 15 H 2.721151 4.532409 4.051968 3.041513 2.569536 16 H 3.396157 4.909902 3.514323 2.407701 3.780438 11 12 13 14 15 11 H 0.000000 12 H 2.941796 0.000000 13 H 4.909902 3.780438 0.000000 14 H 4.532409 2.569536 1.826968 0.000000 15 H 3.780693 4.157575 3.831961 3.522710 0.000000 16 H 4.288769 4.905018 3.220847 3.831961 1.826968 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189969 1.217338 -1.220920 2 6 0 -0.435644 -0.022000 -1.302128 3 6 0 0.189969 -1.201131 -1.493476 4 6 0 0.189969 -1.201131 1.493476 5 6 0 -0.435644 -0.022000 1.302128 6 6 0 0.189969 1.217338 1.220920 7 1 0 -0.277923 2.116419 -0.886971 8 1 0 -1.470015 -0.052965 -1.017348 9 1 0 -1.470015 -0.052965 1.017348 10 1 0 1.219888 1.319517 1.516292 11 1 0 -0.277923 2.116419 0.886971 12 1 0 1.219888 1.319517 -1.516292 13 1 0 -0.368115 -2.109929 -1.610424 14 1 0 1.230405 -1.238285 -1.761355 15 1 0 1.230405 -1.238285 1.761355 16 1 0 -0.368115 -2.109929 1.610424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152303 3.0282015 2.0660578 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2128386390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.98D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001183 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.546813781 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017126700 0.013807952 -0.043913561 2 6 -0.004843641 -0.007507026 0.010526377 3 6 -0.004110326 0.002235722 0.008355514 4 6 0.007306002 0.005880210 -0.001937349 5 6 0.012631634 -0.001928312 -0.005229182 6 6 -0.046720671 -0.006574344 0.013650682 7 1 -0.011626035 -0.007136925 0.025444225 8 1 -0.004894832 -0.002307644 0.007380620 9 1 0.007937796 0.001788976 -0.004189167 10 1 0.001273359 -0.000664862 0.000745830 11 1 0.026858516 0.005148679 -0.009253117 12 1 0.000867382 -0.000794464 0.001111856 13 1 0.003218288 0.001065504 -0.004701502 14 1 0.002424072 0.000050002 -0.002546049 15 1 -0.002522225 -0.001529028 0.001913491 16 1 -0.004926017 -0.001534440 0.002641333 ------------------------------------------------------------------- Cartesian Forces: Max 0.046720671 RMS 0.012350030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017630459 RMS 0.006164582 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 --- -0.04132 0.00557 0.01358 0.01771 0.01912 Eigenvalues --- 0.02318 0.03291 0.03513 0.04745 0.05168 Eigenvalues --- 0.05261 0.05614 0.05871 0.06974 0.07846 Eigenvalues --- 0.08239 0.08312 0.08707 0.08791 0.09073 Eigenvalues --- 0.10592 0.12202 0.13814 0.15684 0.15793 Eigenvalues --- 0.17655 0.19662 0.25909 0.34413 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34598 0.35232 0.39051 0.40901 0.40963 Eigenvalues --- 0.45444 0.469611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D42 1 0.55869 -0.31235 0.30009 -0.30009 0.23673 D4 D20 D36 D17 D35 1 -0.23673 -0.22378 0.22378 -0.15938 0.15938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04332 0.05180 0.02466 -0.04132 2 R2 -0.47329 -0.31235 0.00000 0.00557 3 R3 -0.00178 -0.01385 -0.04051 0.01358 4 R4 -0.00085 -0.00569 0.00000 0.01771 5 R5 -0.05717 -0.01116 0.00000 0.01912 6 R6 -0.00380 0.01352 -0.00746 0.02318 7 R7 0.57939 0.55869 0.00000 0.03291 8 R8 -0.00774 -0.00169 0.00000 0.03513 9 R9 -0.00635 -0.00189 -0.00813 0.04745 10 R10 -0.05717 -0.01116 0.00000 0.05168 11 R11 -0.00635 -0.00189 0.00311 0.05261 12 R12 -0.00774 -0.00169 0.00000 0.05614 13 R13 0.04332 0.05180 0.00756 0.05871 14 R14 -0.00380 0.01352 0.00000 0.06974 15 R15 -0.00085 -0.00569 0.00147 0.07846 16 R16 -0.00178 -0.01385 0.00000 0.08239 17 A1 0.05554 0.06034 0.00518 0.08312 18 A2 0.00378 -0.03619 0.00097 0.08707 19 A3 -0.00782 0.01101 0.00030 0.08791 20 A4 -0.19197 0.12837 0.00000 0.09073 21 A5 0.08134 0.02201 0.00000 0.10592 22 A6 0.00458 0.02297 0.00000 0.12202 23 A7 0.01133 -0.00191 -0.00100 0.13814 24 A8 -0.02178 0.00848 0.00000 0.15684 25 A9 0.00628 0.00380 0.00360 0.15793 26 A10 -0.15311 -0.10933 0.00000 0.17655 27 A11 0.00596 0.00556 0.01695 0.19662 28 A12 0.02485 0.02669 0.01264 0.25909 29 A13 -0.10664 -0.08257 -0.00225 0.34413 30 A14 0.08749 0.02641 0.00000 0.34436 31 A15 0.01190 0.00875 0.00000 0.34436 32 A16 -0.15311 -0.10933 0.00009 0.34440 33 A17 0.08749 0.02641 0.00000 0.34441 34 A18 -0.10664 -0.08257 0.00000 0.34441 35 A19 0.02485 0.02669 -0.00095 0.34454 36 A20 0.00596 0.00556 0.00000 0.34598 37 A21 0.01190 0.00875 0.00021 0.35232 38 A22 0.01133 -0.00191 0.00000 0.39051 39 A23 0.00628 0.00380 0.00677 0.40901 40 A24 -0.02178 0.00848 0.00000 0.40963 41 A25 0.05554 0.06034 0.00211 0.45444 42 A26 0.08134 0.02201 -0.01895 0.46961 43 A27 -0.19197 0.12837 0.000001000.00000 44 A28 -0.00782 0.01101 0.000001000.00000 45 A29 0.00378 -0.03619 0.000001000.00000 46 A30 0.00458 0.02297 0.000001000.00000 47 D1 -0.14891 -0.09132 0.000001000.00000 48 D2 -0.17380 -0.02796 0.000001000.00000 49 D3 0.04866 -0.30009 0.000001000.00000 50 D4 0.02378 -0.23673 0.000001000.00000 51 D5 -0.01916 -0.02370 0.000001000.00000 52 D6 -0.04404 0.03966 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03289 0.03994 0.000001000.00000 55 D9 -0.01548 0.08169 0.000001000.00000 56 D10 0.01548 -0.08169 0.000001000.00000 57 D11 0.04837 -0.04175 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03289 -0.03994 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.04837 0.04175 0.000001000.00000 62 D16 0.04252 0.00313 0.000001000.00000 63 D17 -0.17431 -0.15938 0.000001000.00000 64 D18 0.03023 0.03659 0.000001000.00000 65 D19 0.07049 -0.06127 0.000001000.00000 66 D20 -0.14634 -0.22378 0.000001000.00000 67 D21 0.05819 -0.02782 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00865 -0.00368 0.000001000.00000 70 D24 0.01032 0.00934 0.000001000.00000 71 D25 -0.01032 -0.00934 0.000001000.00000 72 D26 -0.00167 -0.01302 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00865 0.00368 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00167 0.01302 0.000001000.00000 77 D31 -0.04252 -0.00313 0.000001000.00000 78 D32 -0.07049 0.06127 0.000001000.00000 79 D33 -0.03023 -0.03659 0.000001000.00000 80 D34 -0.05819 0.02782 0.000001000.00000 81 D35 0.17431 0.15938 0.000001000.00000 82 D36 0.14634 0.22378 0.000001000.00000 83 D37 0.14891 0.09132 0.000001000.00000 84 D38 0.01916 0.02370 0.000001000.00000 85 D39 -0.04866 0.30009 0.000001000.00000 86 D40 0.17380 0.02796 0.000001000.00000 87 D41 0.04404 -0.03966 0.000001000.00000 88 D42 -0.02378 0.23673 0.000001000.00000 RFO step: Lambda0=1.151131995D-02 Lambda=-3.74677241D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.05059078 RMS(Int)= 0.00524302 Iteration 2 RMS(Cart)= 0.00717131 RMS(Int)= 0.00055581 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00055577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055577 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.00586 0.00000 -0.00589 -0.00589 2.62208 R2 4.61441 0.00186 0.00000 -0.00642 -0.00653 4.60788 R3 2.01661 -0.00316 0.00000 0.00488 0.00488 2.02148 R4 2.03391 -0.00140 0.00000 -0.00155 -0.00155 2.03236 R5 2.54823 -0.00388 0.00000 0.00218 0.00217 2.55040 R6 2.02825 -0.00022 0.00000 0.00061 0.00061 2.02886 R7 5.64452 0.00069 0.00000 -0.24915 -0.24904 5.39548 R8 2.02743 -0.00095 0.00000 -0.00094 -0.00094 2.02649 R9 2.03147 -0.00066 0.00000 -0.00010 -0.00010 2.03137 R10 2.54823 -0.00388 0.00000 0.00218 0.00217 2.55040 R11 2.03147 -0.00066 0.00000 -0.00010 -0.00010 2.03137 R12 2.02743 -0.00095 0.00000 -0.00094 -0.00094 2.02649 R13 2.62797 0.00586 0.00000 -0.00589 -0.00589 2.62208 R14 2.02825 -0.00022 0.00000 0.00061 0.00061 2.02886 R15 2.03391 -0.00140 0.00000 -0.00155 -0.00155 2.03236 R16 2.01661 -0.00316 0.00000 0.00488 0.00488 2.02148 A1 1.62923 0.00511 0.00000 0.01279 0.01318 1.64240 A2 2.17957 -0.00151 0.00000 -0.00882 -0.00992 2.16965 A3 2.09331 0.00119 0.00000 0.00562 0.00553 2.09884 A4 1.25251 0.01763 0.00000 0.05063 0.05107 1.30358 A5 1.84880 -0.00808 0.00000 -0.04676 -0.04695 1.80185 A6 2.01026 0.00016 0.00000 0.00298 0.00387 2.01413 A7 2.18811 0.00082 0.00000 -0.00315 -0.00326 2.18485 A8 2.03059 -0.00032 0.00000 -0.00243 -0.00249 2.02811 A9 2.04827 -0.00048 0.00000 0.00143 0.00132 2.04959 A10 1.42842 0.00547 0.00000 0.06141 0.06144 1.48986 A11 2.11161 0.00028 0.00000 0.00107 -0.00084 2.11077 A12 2.11134 -0.00025 0.00000 -0.00741 -0.00638 2.10496 A13 1.68002 0.00135 0.00000 0.03043 0.03037 1.71038 A14 1.82264 -0.01015 0.00000 -0.06216 -0.06212 1.76051 A15 2.03422 0.00076 0.00000 -0.00111 -0.00082 2.03340 A16 1.42842 0.00547 0.00000 0.06141 0.06144 1.48986 A17 1.82264 -0.01015 0.00000 -0.06216 -0.06212 1.76051 A18 1.68002 0.00135 0.00000 0.03043 0.03037 1.71038 A19 2.11134 -0.00025 0.00000 -0.00741 -0.00638 2.10496 A20 2.11161 0.00028 0.00000 0.00107 -0.00084 2.11077 A21 2.03422 0.00076 0.00000 -0.00111 -0.00082 2.03340 A22 2.18811 0.00082 0.00000 -0.00315 -0.00326 2.18485 A23 2.04827 -0.00048 0.00000 0.00143 0.00132 2.04959 A24 2.03059 -0.00032 0.00000 -0.00243 -0.00249 2.02811 A25 1.62923 0.00511 0.00000 0.01279 0.01318 1.64240 A26 1.84880 -0.00808 0.00000 -0.04676 -0.04695 1.80185 A27 1.25251 0.01763 0.00000 0.05063 0.05107 1.30358 A28 2.09331 0.00119 0.00000 0.00562 0.00553 2.09884 A29 2.17957 -0.00151 0.00000 -0.00882 -0.00992 2.16965 A30 2.01026 0.00016 0.00000 0.00298 0.00387 2.01413 D1 -1.70398 0.01030 0.00000 0.08451 0.08456 -1.61943 D2 1.23920 0.01037 0.00000 0.05953 0.05962 1.29882 D3 -2.92643 -0.01542 0.00000 0.01114 0.01121 -2.91523 D4 0.01675 -0.01535 0.00000 -0.01384 -0.01373 0.00302 D5 0.22537 0.00430 0.00000 0.03873 0.03871 0.26407 D6 -3.11464 0.00437 0.00000 0.01375 0.01377 -3.10087 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13716 0.00116 0.00000 -0.00091 -0.00091 2.13625 D9 -2.19427 0.00637 0.00000 0.02240 0.02146 -2.17281 D10 2.19427 -0.00637 0.00000 -0.02240 -0.02146 2.17281 D11 -1.95175 -0.00521 0.00000 -0.02331 -0.02237 -1.97412 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.13716 -0.00116 0.00000 0.00091 0.00091 -2.13625 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.95175 0.00521 0.00000 0.02331 0.02237 1.97412 D16 1.60022 -0.01010 0.00000 -0.06022 -0.06006 1.54015 D17 -3.06980 -0.00530 0.00000 0.01187 0.01194 -3.05786 D18 -0.17966 -0.00146 0.00000 -0.02366 -0.02368 -0.20334 D19 -1.34116 -0.01019 0.00000 -0.03461 -0.03445 -1.37561 D20 0.27201 -0.00539 0.00000 0.03748 0.03755 0.30956 D21 -3.12103 -0.00155 0.00000 0.00195 0.00193 -3.11910 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09430 -0.00108 0.00000 -0.00657 -0.00536 -2.09966 D24 2.10307 0.00038 0.00000 0.00061 0.00230 2.10537 D25 -2.10307 -0.00038 0.00000 -0.00061 -0.00230 -2.10537 D26 2.08582 -0.00146 0.00000 -0.00718 -0.00766 2.07816 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09430 0.00108 0.00000 0.00657 0.00536 2.09966 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08582 0.00146 0.00000 0.00718 0.00766 -2.07816 D31 -1.60022 0.01010 0.00000 0.06022 0.06006 -1.54015 D32 1.34116 0.01019 0.00000 0.03461 0.03445 1.37561 D33 0.17966 0.00146 0.00000 0.02366 0.02368 0.20334 D34 3.12103 0.00155 0.00000 -0.00195 -0.00193 3.11910 D35 3.06980 0.00530 0.00000 -0.01187 -0.01194 3.05786 D36 -0.27201 0.00539 0.00000 -0.03748 -0.03755 -0.30956 D37 1.70398 -0.01030 0.00000 -0.08451 -0.08456 1.61943 D38 -0.22537 -0.00430 0.00000 -0.03873 -0.03871 -0.26407 D39 2.92643 0.01542 0.00000 -0.01114 -0.01121 2.91523 D40 -1.23920 -0.01037 0.00000 -0.05953 -0.05962 -1.29882 D41 3.11464 -0.00437 0.00000 -0.01375 -0.01377 3.10087 D42 -0.01675 0.01535 0.00000 0.01384 0.01373 -0.00302 Item Value Threshold Converged? Maximum Force 0.017630 0.000450 NO RMS Force 0.006165 0.000300 NO Maximum Displacement 0.198161 0.001800 NO RMS Displacement 0.053963 0.001200 NO Predicted change in Energy=-9.721988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014001 2.192355 1.537308 2 6 0 -0.544385 0.904922 1.754691 3 6 0 -0.949197 -0.194078 1.084035 4 6 0 1.114149 0.464614 -0.776260 5 6 0 1.361248 1.513266 0.036589 6 6 0 0.748150 2.754894 -0.051432 7 1 0 -0.553835 3.075908 1.927039 8 1 0 0.338604 0.818181 2.359243 9 1 0 1.920189 1.323077 0.933300 10 1 0 0.202997 3.028464 -0.937223 11 1 0 0.800071 3.508122 0.706369 12 1 0 -1.915124 2.352287 0.972456 13 1 0 -0.596603 -1.168788 1.358989 14 1 0 -1.814760 -0.158934 0.447566 15 1 0 0.541579 0.593291 -1.676890 16 1 0 1.682395 -0.441253 -0.695736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387544 0.000000 3 C 2.429962 1.349612 0.000000 4 C 3.587019 3.057829 2.855166 0.000000 5 C 2.890523 2.636928 3.057829 1.349612 0.000000 6 C 2.438384 2.890523 3.587019 2.429962 1.387544 7 H 1.069724 2.177837 3.399967 4.112038 3.111783 8 H 2.096061 1.073628 2.075874 3.249286 2.631285 9 H 3.119285 2.631285 3.249286 2.075874 1.073628 10 H 2.881574 3.509190 3.974646 2.725699 2.141421 11 H 2.390096 3.111783 4.112038 3.399967 2.177837 12 H 1.075481 2.141421 2.725699 3.974646 3.509190 13 H 3.391651 2.111771 1.072372 3.186528 3.574259 14 H 2.712437 2.110502 1.074955 3.234977 3.612780 15 H 3.912531 3.612780 3.234977 1.074955 2.110502 16 H 4.380973 3.574259 3.186528 1.072372 2.111771 6 7 8 9 10 6 C 0.000000 7 H 2.390096 0.000000 8 H 3.119285 2.465883 0.000000 9 H 2.096061 3.190725 2.188526 0.000000 10 H 1.075481 2.962945 3.971200 3.058750 0.000000 11 H 1.069724 1.873475 3.190725 2.465883 1.813274 12 H 2.881574 1.813274 3.058750 3.971200 2.930960 13 H 4.380973 4.282751 2.413124 3.567190 4.850657 14 H 3.912531 3.773987 3.040764 4.047486 4.018519 15 H 2.712437 4.511277 4.047486 3.040764 2.567453 16 H 3.391651 4.924439 3.567190 2.413124 3.779666 11 12 13 14 15 11 H 0.000000 12 H 2.962945 0.000000 13 H 4.924439 3.779666 0.000000 14 H 4.511277 2.567453 1.826035 0.000000 15 H 3.773987 4.018519 3.690114 3.260597 0.000000 16 H 4.282751 4.850657 3.153575 3.690114 1.826035 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191607 1.215446 -1.219192 2 6 0 -0.438222 -0.016926 -1.318464 3 6 0 0.191607 -1.205564 -1.427583 4 6 0 0.191607 -1.205564 1.427583 5 6 0 -0.438222 -0.016926 1.318464 6 6 0 0.191607 1.215446 1.219192 7 1 0 -0.299705 2.122717 -0.936737 8 1 0 -1.488069 -0.032174 -1.094263 9 1 0 -1.488069 -0.032174 1.094263 10 1 0 1.233984 1.312659 1.465480 11 1 0 -0.299705 2.122717 0.936737 12 1 0 1.233984 1.312659 -1.465480 13 1 0 -0.362518 -2.111470 -1.576788 14 1 0 1.246361 -1.249468 -1.630298 15 1 0 1.246361 -1.249468 1.630298 16 1 0 -0.362518 -2.111470 1.576788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4918668 3.1070497 2.1037563 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8527915693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.92D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000227 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.556271740 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020091569 0.012941298 -0.039225121 2 6 -0.003320053 -0.001643742 0.009618444 3 6 -0.004961233 0.000053521 0.005033557 4 6 0.004943163 0.003215348 -0.003896161 5 6 0.009753734 0.002529865 -0.002168771 6 6 -0.042148457 -0.006927877 0.016889954 7 1 -0.011402131 -0.007438926 0.021089586 8 1 -0.003585588 -0.002405905 0.006421190 9 1 0.007008775 0.000976184 -0.003130597 10 1 0.001081191 -0.000523592 0.000308527 11 1 0.022848405 0.003495033 -0.009790404 12 1 0.000417012 -0.000735621 0.000907345 13 1 0.003998972 0.000683353 -0.004746138 14 1 0.002380457 -0.000298667 -0.002361727 15 1 -0.002230443 -0.001770627 0.001795421 16 1 -0.004875372 -0.002149646 0.003254895 ------------------------------------------------------------------- Cartesian Forces: Max 0.042148457 RMS 0.011194866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015493167 RMS 0.005278682 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 --- -0.03039 0.00561 0.00668 0.01757 0.01927 Eigenvalues --- 0.02345 0.03386 0.03781 0.04813 0.05336 Eigenvalues --- 0.05423 0.05611 0.06249 0.07231 0.08008 Eigenvalues --- 0.08022 0.08220 0.08352 0.08707 0.08730 Eigenvalues --- 0.10292 0.12485 0.13913 0.15606 0.15737 Eigenvalues --- 0.17793 0.19625 0.25846 0.34413 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34598 0.35274 0.38981 0.40913 0.40982 Eigenvalues --- 0.45429 0.469791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D42 1 0.45666 -0.37135 0.31440 -0.31440 0.26431 D4 D20 D36 A27 A4 1 -0.26431 -0.21690 0.21690 0.17134 0.17134 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04300 0.05250 0.02900 -0.03039 2 R2 -0.49568 -0.37135 0.00000 0.00561 3 R3 -0.00226 -0.00966 -0.03344 0.00668 4 R4 -0.00177 -0.00672 0.00000 0.01757 5 R5 -0.06410 -0.01818 0.00000 0.01927 6 R6 -0.00461 0.01196 -0.00511 0.02345 7 R7 0.59251 0.45666 0.00000 0.03386 8 R8 -0.00897 -0.00237 0.00000 0.03781 9 R9 -0.00733 -0.00157 -0.00582 0.04813 10 R10 -0.06410 -0.01818 0.00233 0.05336 11 R11 -0.00733 -0.00157 0.00000 0.05423 12 R12 -0.00897 -0.00237 0.00000 0.05611 13 R13 0.04300 0.05250 0.00503 0.06249 14 R14 -0.00461 0.01196 0.00000 0.07231 15 R15 -0.00177 -0.00672 -0.00018 0.08008 16 R16 -0.00226 -0.00966 0.00000 0.08022 17 A1 0.07021 0.07722 -0.00255 0.08220 18 A2 0.00682 -0.05034 0.00334 0.08352 19 A3 -0.00408 0.01317 0.00019 0.08707 20 A4 -0.18583 0.17134 0.00000 0.08730 21 A5 0.06525 0.00052 0.00000 0.10292 22 A6 -0.00103 0.02759 0.00000 0.12485 23 A7 0.00464 -0.00194 -0.00166 0.13913 24 A8 -0.02030 0.00705 0.00000 0.15606 25 A9 0.00940 0.00415 0.00210 0.15737 26 A10 -0.14264 -0.08252 0.00000 0.17793 27 A11 0.01537 0.00947 0.01225 0.19625 28 A12 0.02261 0.02502 0.00750 0.25846 29 A13 -0.10354 -0.06869 -0.00154 0.34413 30 A14 0.06701 -0.00364 0.00000 0.34436 31 A15 0.01272 0.00916 0.00000 0.34436 32 A16 -0.14264 -0.08252 -0.00013 0.34440 33 A17 0.06701 -0.00364 0.00000 0.34441 34 A18 -0.10354 -0.06869 0.00000 0.34441 35 A19 0.02261 0.02502 -0.00066 0.34454 36 A20 0.01537 0.00947 0.00000 0.34598 37 A21 0.01272 0.00916 0.00216 0.35274 38 A22 0.00464 -0.00194 0.00000 0.38981 39 A23 0.00940 0.00415 0.00000 0.40913 40 A24 -0.02030 0.00705 0.00747 0.40982 41 A25 0.07021 0.07722 0.00133 0.45429 42 A26 0.06525 0.00052 -0.01029 0.46979 43 A27 -0.18583 0.17134 0.000001000.00000 44 A28 -0.00408 0.01317 0.000001000.00000 45 A29 0.00682 -0.05034 0.000001000.00000 46 A30 -0.00103 0.02759 0.000001000.00000 47 D1 -0.12512 -0.04685 0.000001000.00000 48 D2 -0.15759 0.00324 0.000001000.00000 49 D3 0.05337 -0.31440 0.000001000.00000 50 D4 0.02090 -0.26431 0.000001000.00000 51 D5 -0.00405 0.00637 0.000001000.00000 52 D6 -0.03652 0.05646 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03375 0.03903 0.000001000.00000 55 D9 -0.00603 0.09160 0.000001000.00000 56 D10 0.00603 -0.09160 0.000001000.00000 57 D11 0.03977 -0.05257 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03375 -0.03903 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.03977 0.05257 0.000001000.00000 62 D16 0.01453 -0.03671 0.000001000.00000 63 D17 -0.19112 -0.16594 0.000001000.00000 64 D18 0.01982 0.01538 0.000001000.00000 65 D19 0.05079 -0.08768 0.000001000.00000 66 D20 -0.15486 -0.21690 0.000001000.00000 67 D21 0.05608 -0.03559 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00071 -0.01098 0.000001000.00000 70 D24 0.00023 0.00081 0.000001000.00000 71 D25 -0.00023 -0.00081 0.000001000.00000 72 D26 0.00048 -0.01179 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00071 0.01098 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00048 0.01179 0.000001000.00000 77 D31 -0.01453 0.03671 0.000001000.00000 78 D32 -0.05079 0.08768 0.000001000.00000 79 D33 -0.01982 -0.01538 0.000001000.00000 80 D34 -0.05608 0.03559 0.000001000.00000 81 D35 0.19112 0.16594 0.000001000.00000 82 D36 0.15486 0.21690 0.000001000.00000 83 D37 0.12512 0.04685 0.000001000.00000 84 D38 0.00405 -0.00637 0.000001000.00000 85 D39 -0.05337 0.31440 0.000001000.00000 86 D40 0.15759 -0.00324 0.000001000.00000 87 D41 0.03652 -0.05646 0.000001000.00000 88 D42 -0.02090 0.26431 0.000001000.00000 RFO step: Lambda0=1.754821240D-02 Lambda=-3.17422651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04355075 RMS(Int)= 0.00663214 Iteration 2 RMS(Cart)= 0.00916910 RMS(Int)= 0.00038567 Iteration 3 RMS(Cart)= 0.00001786 RMS(Int)= 0.00038555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038555 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62208 0.00386 0.00000 -0.01249 -0.01249 2.60959 R2 4.60788 -0.00249 0.00000 0.03323 0.03328 4.64116 R3 2.02148 -0.00337 0.00000 0.00122 0.00122 2.02271 R4 2.03236 -0.00094 0.00000 -0.00013 -0.00013 2.03223 R5 2.55040 0.00045 0.00000 0.01212 0.01212 2.56252 R6 2.02886 0.00086 0.00000 0.00126 0.00126 2.03013 R7 5.39548 -0.00251 0.00000 -0.26375 -0.26380 5.13168 R8 2.02649 -0.00052 0.00000 0.00007 0.00007 2.02656 R9 2.03137 -0.00053 0.00000 -0.00009 -0.00009 2.03128 R10 2.55040 0.00045 0.00000 0.01212 0.01212 2.56252 R11 2.03137 -0.00053 0.00000 -0.00009 -0.00009 2.03128 R12 2.02649 -0.00052 0.00000 0.00007 0.00007 2.02656 R13 2.62208 0.00386 0.00000 -0.01249 -0.01249 2.60959 R14 2.02886 0.00086 0.00000 0.00126 0.00126 2.03013 R15 2.03236 -0.00094 0.00000 -0.00013 -0.00013 2.03223 R16 2.02148 -0.00337 0.00000 0.00122 0.00122 2.02271 A1 1.64240 0.00424 0.00000 0.00042 0.00074 1.64314 A2 2.16965 -0.00225 0.00000 -0.00175 -0.00187 2.16779 A3 2.09884 0.00111 0.00000 0.00299 0.00270 2.10153 A4 1.30358 0.01549 0.00000 0.02669 0.02659 1.33018 A5 1.80185 -0.00663 0.00000 -0.03930 -0.03943 1.76242 A6 2.01413 0.00063 0.00000 -0.00087 -0.00052 2.01362 A7 2.18485 -0.00037 0.00000 -0.00537 -0.00543 2.17942 A8 2.02811 0.00033 0.00000 -0.00041 -0.00048 2.02762 A9 2.04959 0.00006 0.00000 0.00154 0.00145 2.05105 A10 1.48986 0.00449 0.00000 0.05889 0.05884 1.54870 A11 2.11077 0.00024 0.00000 0.00027 -0.00128 2.10949 A12 2.10496 0.00021 0.00000 -0.00652 -0.00572 2.09924 A13 1.71038 0.00032 0.00000 0.02416 0.02401 1.73439 A14 1.76051 -0.00863 0.00000 -0.05296 -0.05288 1.70764 A15 2.03340 0.00058 0.00000 -0.00239 -0.00224 2.03116 A16 1.48986 0.00449 0.00000 0.05889 0.05884 1.54870 A17 1.76051 -0.00863 0.00000 -0.05296 -0.05288 1.70764 A18 1.71038 0.00032 0.00000 0.02416 0.02401 1.73439 A19 2.10496 0.00021 0.00000 -0.00652 -0.00572 2.09924 A20 2.11077 0.00024 0.00000 0.00027 -0.00128 2.10949 A21 2.03340 0.00058 0.00000 -0.00239 -0.00224 2.03116 A22 2.18485 -0.00037 0.00000 -0.00537 -0.00543 2.17942 A23 2.04959 0.00006 0.00000 0.00154 0.00145 2.05105 A24 2.02811 0.00033 0.00000 -0.00041 -0.00048 2.02762 A25 1.64240 0.00424 0.00000 0.00042 0.00074 1.64314 A26 1.80185 -0.00663 0.00000 -0.03930 -0.03943 1.76242 A27 1.30358 0.01549 0.00000 0.02669 0.02659 1.33018 A28 2.09884 0.00111 0.00000 0.00299 0.00270 2.10153 A29 2.16965 -0.00225 0.00000 -0.00175 -0.00187 2.16779 A30 2.01413 0.00063 0.00000 -0.00087 -0.00052 2.01362 D1 -1.61943 0.00846 0.00000 0.07218 0.07213 -1.54729 D2 1.29882 0.00854 0.00000 0.04980 0.04983 1.34864 D3 -2.91523 -0.01358 0.00000 0.03922 0.03913 -2.87610 D4 0.00302 -0.01349 0.00000 0.01684 0.01682 0.01984 D5 0.26407 0.00357 0.00000 0.02657 0.02654 0.29062 D6 -3.10087 0.00366 0.00000 0.00420 0.00424 -3.09663 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13625 0.00099 0.00000 -0.00591 -0.00565 2.13060 D9 -2.17281 0.00511 0.00000 0.00464 0.00453 -2.16828 D10 2.17281 -0.00511 0.00000 -0.00464 -0.00453 2.16828 D11 -1.97412 -0.00411 0.00000 -0.01055 -0.01018 -1.98430 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.13625 -0.00099 0.00000 0.00591 0.00565 -2.13060 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.97412 0.00411 0.00000 0.01055 0.01018 1.98430 D16 1.54015 -0.00837 0.00000 -0.04223 -0.04214 1.49801 D17 -3.05786 -0.00533 0.00000 0.02093 0.02098 -3.03688 D18 -0.20334 -0.00097 0.00000 -0.01508 -0.01506 -0.21840 D19 -1.37561 -0.00849 0.00000 -0.01936 -0.01933 -1.39494 D20 0.30956 -0.00545 0.00000 0.04379 0.04380 0.35336 D21 -3.11910 -0.00109 0.00000 0.00778 0.00776 -3.11134 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09966 -0.00084 0.00000 -0.00270 -0.00172 -2.10137 D24 2.10537 0.00076 0.00000 0.00679 0.00811 2.11348 D25 -2.10537 -0.00076 0.00000 -0.00679 -0.00811 -2.11348 D26 2.07816 -0.00160 0.00000 -0.00949 -0.00983 2.06833 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09966 0.00084 0.00000 0.00270 0.00172 2.10137 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07816 0.00160 0.00000 0.00949 0.00983 -2.06833 D31 -1.54015 0.00837 0.00000 0.04223 0.04214 -1.49801 D32 1.37561 0.00849 0.00000 0.01936 0.01933 1.39494 D33 0.20334 0.00097 0.00000 0.01508 0.01506 0.21840 D34 3.11910 0.00109 0.00000 -0.00778 -0.00776 3.11134 D35 3.05786 0.00533 0.00000 -0.02093 -0.02098 3.03688 D36 -0.30956 0.00545 0.00000 -0.04379 -0.04380 -0.35336 D37 1.61943 -0.00846 0.00000 -0.07218 -0.07213 1.54729 D38 -0.26407 -0.00357 0.00000 -0.02657 -0.02654 -0.29062 D39 2.91523 0.01358 0.00000 -0.03922 -0.03913 2.87610 D40 -1.29882 -0.00854 0.00000 -0.04980 -0.04983 -1.34864 D41 3.10087 -0.00366 0.00000 -0.00420 -0.00424 3.09663 D42 -0.00302 0.01349 0.00000 -0.01684 -0.01682 -0.01984 Item Value Threshold Converged? Maximum Force 0.015493 0.000450 NO RMS Force 0.005279 0.000300 NO Maximum Displacement 0.184136 0.001800 NO RMS Displacement 0.048846 0.001200 NO Predicted change in Energy=-4.819467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018042 2.188055 1.544819 2 6 0 -0.549318 0.907831 1.764606 3 6 0 -0.899215 -0.181514 1.036794 4 6 0 1.063248 0.444972 -0.732545 5 6 0 1.369834 1.520491 0.034315 6 6 0 0.756836 2.754658 -0.055396 7 1 0 -0.574503 3.070378 1.957699 8 1 0 0.305599 0.820361 2.409259 9 1 0 1.968033 1.351068 0.910423 10 1 0 0.175861 3.012105 -0.922979 11 1 0 0.831708 3.519290 0.689871 12 1 0 -1.895047 2.350999 0.944134 13 1 0 -0.571151 -1.161994 1.321563 14 1 0 -1.730256 -0.134797 0.356635 15 1 0 0.444139 0.559346 -1.603781 16 1 0 1.643752 -0.454920 -0.675375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380935 0.000000 3 C 2.426328 1.356028 0.000000 4 C 3.543514 3.008383 2.715567 0.000000 5 C 2.903312 2.655637 3.008383 1.356028 0.000000 6 C 2.455997 2.903312 3.543514 2.426328 1.380935 7 H 1.070370 2.171297 3.395337 4.100292 3.143565 8 H 2.090423 1.074296 2.083024 3.253595 2.695022 9 H 3.165383 2.695022 3.253595 2.083024 1.074296 10 H 2.862602 3.489551 3.898167 2.722846 2.137029 11 H 2.434070 3.143565 4.100292 3.395337 2.171297 12 H 1.075412 2.137029 2.722846 3.898167 3.489551 13 H 3.387090 2.116823 1.072408 3.077816 3.552486 14 H 2.704564 2.112834 1.074909 3.053867 3.529083 15 H 3.834625 3.529083 3.053867 1.074909 2.112834 16 H 4.358867 3.552486 3.077816 1.072408 2.116823 6 7 8 9 10 6 C 0.000000 7 H 2.434070 0.000000 8 H 3.165383 2.457858 0.000000 9 H 2.090423 3.243039 2.300401 0.000000 10 H 1.075412 2.977372 3.990537 3.054879 0.000000 11 H 1.070370 1.945851 3.243039 2.457858 1.813466 12 H 2.862602 1.813466 3.054879 3.990537 2.865630 13 H 4.358867 4.279913 2.425181 3.596104 4.797821 14 H 3.834625 3.764614 3.044716 4.023905 3.895341 15 H 2.704564 4.475159 4.023905 3.044716 2.559588 16 H 3.387090 4.927622 3.596104 2.425181 3.773098 11 12 13 14 15 11 H 0.000000 12 H 2.977372 0.000000 13 H 4.927622 3.773098 0.000000 14 H 4.475159 2.559588 1.824759 0.000000 15 H 3.764614 3.895341 3.542803 3.008830 0.000000 16 H 4.279913 4.797821 3.064883 3.542803 1.824759 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191793 1.213166 -1.227999 2 6 0 -0.440474 -0.010459 -1.327818 3 6 0 0.191793 -1.209689 -1.357783 4 6 0 0.191793 -1.209689 1.357783 5 6 0 -0.440474 -0.010459 1.327818 6 6 0 0.191793 1.213166 1.227999 7 1 0 -0.303280 2.127241 -0.972925 8 1 0 -1.499983 -0.012277 -1.150201 9 1 0 -1.499983 -0.012277 1.150201 10 1 0 1.243897 1.300558 1.432815 11 1 0 -0.303280 2.127241 0.972925 12 1 0 1.243897 1.300558 -1.432815 13 1 0 -0.354858 -2.115628 -1.532441 14 1 0 1.255557 -1.258002 -1.504415 15 1 0 1.255557 -1.258002 1.504415 16 1 0 -0.354858 -2.115628 1.532441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4773339 3.1896310 2.1418862 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5968441594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000781 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.561261694 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018266994 0.008581591 -0.033380590 2 6 -0.003601117 0.004755262 0.009832207 3 6 -0.001916664 -0.001177493 -0.000549440 4 6 -0.000039486 -0.000578233 -0.002241888 5 6 0.007833845 0.008405699 -0.000477457 6 6 -0.035109629 -0.008458079 0.014743317 7 1 -0.010385407 -0.006979544 0.018722746 8 1 -0.003238648 -0.002884194 0.005498481 9 1 0.006283883 0.000155728 -0.003086952 10 1 0.000800272 -0.000599670 0.000274931 11 1 0.020421076 0.002854955 -0.009052116 12 1 0.000423245 -0.000720030 0.000614855 13 1 0.004324631 0.000705246 -0.004397104 14 1 0.001873501 -0.000446345 -0.001522181 15 1 -0.001368021 -0.001481152 0.001400347 16 1 -0.004568475 -0.002133742 0.003620844 ------------------------------------------------------------------- Cartesian Forces: Max 0.035109629 RMS 0.009706085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014222890 RMS 0.004755772 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03006 0.00178 0.00564 0.01732 0.01934 Eigenvalues --- 0.02350 0.03472 0.03975 0.04851 0.05408 Eigenvalues --- 0.05562 0.05687 0.06458 0.07408 0.07803 Eigenvalues --- 0.07962 0.08134 0.08349 0.08516 0.08642 Eigenvalues --- 0.10043 0.12811 0.13959 0.15528 0.15678 Eigenvalues --- 0.17917 0.19575 0.25787 0.34412 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34598 0.35261 0.38902 0.40872 0.40942 Eigenvalues --- 0.45388 0.469521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D42 1 0.49366 -0.39896 0.30098 -0.30098 0.25143 D4 D20 D36 A27 A4 1 -0.25143 -0.20548 0.20548 0.15615 0.15615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04122 0.06437 0.02096 -0.03006 2 R2 -0.51550 -0.39896 -0.03502 0.00178 3 R3 -0.00308 -0.01068 0.00000 0.00564 4 R4 -0.00257 -0.00606 0.00000 0.01732 5 R5 -0.06931 -0.03163 0.00000 0.01934 6 R6 -0.00531 0.01011 -0.00376 0.02350 7 R7 0.59448 0.49366 0.00000 0.03472 8 R8 -0.01015 -0.00191 0.00000 0.03975 9 R9 -0.00836 -0.00102 -0.00490 0.04851 10 R10 -0.06931 -0.03163 0.00202 0.05408 11 R11 -0.00836 -0.00102 0.00000 0.05562 12 R12 -0.01015 -0.00191 0.00000 0.05687 13 R13 0.04122 0.06437 0.00334 0.06458 14 R14 -0.00531 0.01011 0.00000 0.07408 15 R15 -0.00257 -0.00606 0.00000 0.07803 16 R16 -0.00308 -0.01068 0.00082 0.07962 17 A1 0.08485 0.08218 -0.00289 0.08134 18 A2 0.00947 -0.04379 0.00271 0.08349 19 A3 -0.00153 0.01065 0.00000 0.08516 20 A4 -0.18155 0.15615 0.00061 0.08642 21 A5 0.04822 0.00966 0.00000 0.10043 22 A6 -0.00688 0.02688 0.00000 0.12811 23 A7 -0.00155 0.00105 0.00357 0.13959 24 A8 -0.01911 0.00209 0.00000 0.15528 25 A9 0.01187 0.00695 0.00028 0.15678 26 A10 -0.12986 -0.08918 0.00000 0.17917 27 A11 0.02363 0.01255 0.01066 0.19575 28 A12 0.02163 0.02661 0.00510 0.25787 29 A13 -0.10031 -0.05580 -0.00129 0.34412 30 A14 0.04499 -0.00443 0.00000 0.34436 31 A15 0.01370 0.00833 0.00000 0.34436 32 A16 -0.12986 -0.08918 -0.00011 0.34440 33 A17 0.04499 -0.00443 0.00000 0.34441 34 A18 -0.10031 -0.05580 0.00000 0.34441 35 A19 0.02163 0.02661 -0.00059 0.34454 36 A20 0.02363 0.01255 0.00000 0.34598 37 A21 0.01370 0.00833 0.00273 0.35261 38 A22 -0.00155 0.00105 0.00000 0.38902 39 A23 0.01187 0.00695 0.00000 0.40872 40 A24 -0.01911 0.00209 0.00774 0.40942 41 A25 0.08485 0.08218 -0.00167 0.45388 42 A26 0.04822 0.00966 -0.00543 0.46952 43 A27 -0.18155 0.15615 0.000001000.00000 44 A28 -0.00153 0.01065 0.000001000.00000 45 A29 0.00947 -0.04379 0.000001000.00000 46 A30 -0.00688 0.02688 0.000001000.00000 47 D1 -0.09955 -0.05147 0.000001000.00000 48 D2 -0.14044 -0.00192 0.000001000.00000 49 D3 0.06362 -0.30098 0.000001000.00000 50 D4 0.02272 -0.25143 0.000001000.00000 51 D5 0.01047 0.01410 0.000001000.00000 52 D6 -0.03043 0.06365 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03168 0.03562 0.000001000.00000 55 D9 -0.00318 0.07794 0.000001000.00000 56 D10 0.00318 -0.07794 0.000001000.00000 57 D11 0.03485 -0.04232 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03168 -0.03562 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.03485 0.04232 0.000001000.00000 62 D16 -0.01288 -0.03805 0.000001000.00000 63 D17 -0.20639 -0.15596 0.000001000.00000 64 D18 0.00978 0.01774 0.000001000.00000 65 D19 0.03249 -0.08757 0.000001000.00000 66 D20 -0.16102 -0.20548 0.000001000.00000 67 D21 0.05515 -0.03179 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00530 -0.01358 0.000001000.00000 70 D24 -0.00669 -0.00736 0.000001000.00000 71 D25 0.00669 0.00736 0.000001000.00000 72 D26 0.00139 -0.00622 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00530 0.01358 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00139 0.00622 0.000001000.00000 77 D31 0.01288 0.03805 0.000001000.00000 78 D32 -0.03249 0.08757 0.000001000.00000 79 D33 -0.00978 -0.01774 0.000001000.00000 80 D34 -0.05515 0.03179 0.000001000.00000 81 D35 0.20639 0.15596 0.000001000.00000 82 D36 0.16102 0.20548 0.000001000.00000 83 D37 0.09955 0.05147 0.000001000.00000 84 D38 -0.01047 -0.01410 0.000001000.00000 85 D39 -0.06362 0.30098 0.000001000.00000 86 D40 0.14044 0.00192 0.000001000.00000 87 D41 0.03043 -0.06365 0.000001000.00000 88 D42 -0.02272 0.25143 0.000001000.00000 RFO step: Lambda0=1.076650329D-02 Lambda=-3.50294054D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.04530968 RMS(Int)= 0.00628979 Iteration 2 RMS(Cart)= 0.00869713 RMS(Int)= 0.00030576 Iteration 3 RMS(Cart)= 0.00001669 RMS(Int)= 0.00030563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030563 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60959 0.00016 0.00000 -0.01917 -0.01917 2.59042 R2 4.64116 -0.00104 0.00000 0.03306 0.03313 4.67429 R3 2.02271 -0.00283 0.00000 0.00158 0.00158 2.02428 R4 2.03223 -0.00080 0.00000 -0.00074 -0.00074 2.03150 R5 2.56252 0.00326 0.00000 0.02045 0.02044 2.58297 R6 2.03013 0.00096 0.00000 0.00261 0.00261 2.03273 R7 5.13168 -0.00691 0.00000 -0.26041 -0.26048 4.87120 R8 2.02656 -0.00049 0.00000 -0.00029 -0.00029 2.02626 R9 2.03128 -0.00050 0.00000 -0.00047 -0.00047 2.03081 R10 2.56252 0.00326 0.00000 0.02045 0.02044 2.58297 R11 2.03128 -0.00050 0.00000 -0.00047 -0.00047 2.03081 R12 2.02656 -0.00049 0.00000 -0.00029 -0.00029 2.02626 R13 2.60959 0.00016 0.00000 -0.01917 -0.01917 2.59042 R14 2.03013 0.00096 0.00000 0.00261 0.00261 2.03273 R15 2.03223 -0.00080 0.00000 -0.00074 -0.00074 2.03150 R16 2.02271 -0.00283 0.00000 0.00158 0.00158 2.02428 A1 1.64314 0.00325 0.00000 0.00020 0.00057 1.64371 A2 2.16779 -0.00247 0.00000 -0.00873 -0.00911 2.15868 A3 2.10153 0.00121 0.00000 0.00606 0.00575 2.10729 A4 1.33018 0.01422 0.00000 0.04367 0.04373 1.37391 A5 1.76242 -0.00589 0.00000 -0.04286 -0.04294 1.71949 A6 2.01362 0.00096 0.00000 0.00258 0.00325 2.01687 A7 2.17942 -0.00087 0.00000 -0.00737 -0.00740 2.17202 A8 2.02762 0.00100 0.00000 0.00409 0.00402 2.03164 A9 2.05105 -0.00014 0.00000 -0.00058 -0.00063 2.05042 A10 1.54870 0.00448 0.00000 0.05711 0.05705 1.60575 A11 2.10949 0.00019 0.00000 -0.00010 -0.00094 2.10855 A12 2.09924 0.00029 0.00000 -0.00509 -0.00434 2.09491 A13 1.73439 -0.00057 0.00000 0.00881 0.00859 1.74298 A14 1.70764 -0.00730 0.00000 -0.04831 -0.04826 1.65937 A15 2.03116 0.00054 0.00000 -0.00082 -0.00095 2.03021 A16 1.54870 0.00448 0.00000 0.05711 0.05705 1.60575 A17 1.70764 -0.00730 0.00000 -0.04831 -0.04826 1.65937 A18 1.73439 -0.00057 0.00000 0.00881 0.00859 1.74298 A19 2.09924 0.00029 0.00000 -0.00509 -0.00434 2.09491 A20 2.10949 0.00019 0.00000 -0.00010 -0.00094 2.10855 A21 2.03116 0.00054 0.00000 -0.00082 -0.00095 2.03021 A22 2.17942 -0.00087 0.00000 -0.00737 -0.00740 2.17202 A23 2.05105 -0.00014 0.00000 -0.00058 -0.00063 2.05042 A24 2.02762 0.00100 0.00000 0.00409 0.00402 2.03164 A25 1.64314 0.00325 0.00000 0.00020 0.00057 1.64371 A26 1.76242 -0.00589 0.00000 -0.04286 -0.04294 1.71949 A27 1.33018 0.01422 0.00000 0.04367 0.04373 1.37391 A28 2.10153 0.00121 0.00000 0.00606 0.00575 2.10729 A29 2.16779 -0.00247 0.00000 -0.00873 -0.00911 2.15868 A30 2.01362 0.00096 0.00000 0.00258 0.00325 2.01687 D1 -1.54729 0.00767 0.00000 0.06928 0.06922 -1.47807 D2 1.34864 0.00763 0.00000 0.05074 0.05070 1.39934 D3 -2.87610 -0.01203 0.00000 0.01537 0.01536 -2.86074 D4 0.01984 -0.01207 0.00000 -0.00317 -0.00316 0.01668 D5 0.29062 0.00302 0.00000 0.02012 0.02008 0.31070 D6 -3.09663 0.00298 0.00000 0.00158 0.00156 -3.09507 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13060 0.00093 0.00000 -0.00252 -0.00221 2.12839 D9 -2.16828 0.00449 0.00000 0.01253 0.01217 -2.15611 D10 2.16828 -0.00449 0.00000 -0.01253 -0.01217 2.15611 D11 -1.98430 -0.00355 0.00000 -0.01505 -0.01439 -1.99869 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.13060 -0.00093 0.00000 0.00252 0.00221 -2.12839 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.98430 0.00355 0.00000 0.01505 0.01439 1.99869 D16 1.49801 -0.00706 0.00000 -0.03984 -0.03983 1.45818 D17 -3.03688 -0.00501 0.00000 0.00490 0.00496 -3.03192 D18 -0.21840 -0.00124 0.00000 -0.01701 -0.01698 -0.23538 D19 -1.39494 -0.00716 0.00000 -0.02166 -0.02170 -1.41664 D20 0.35336 -0.00511 0.00000 0.02308 0.02309 0.37645 D21 -3.11134 -0.00135 0.00000 0.00117 0.00114 -3.11020 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10137 -0.00054 0.00000 -0.00057 0.00024 -2.10114 D24 2.11348 0.00095 0.00000 0.01080 0.01155 2.12503 D25 -2.11348 -0.00095 0.00000 -0.01080 -0.01155 -2.12503 D26 2.06833 -0.00150 0.00000 -0.01137 -0.01131 2.05702 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10137 0.00054 0.00000 0.00057 -0.00024 2.10114 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06833 0.00150 0.00000 0.01137 0.01131 -2.05702 D31 -1.49801 0.00706 0.00000 0.03984 0.03983 -1.45818 D32 1.39494 0.00716 0.00000 0.02166 0.02170 1.41664 D33 0.21840 0.00124 0.00000 0.01701 0.01698 0.23538 D34 3.11134 0.00135 0.00000 -0.00117 -0.00114 3.11020 D35 3.03688 0.00501 0.00000 -0.00490 -0.00496 3.03192 D36 -0.35336 0.00511 0.00000 -0.02308 -0.02309 -0.37645 D37 1.54729 -0.00767 0.00000 -0.06928 -0.06922 1.47807 D38 -0.29062 -0.00302 0.00000 -0.02012 -0.02008 -0.31070 D39 2.87610 0.01203 0.00000 -0.01537 -0.01536 2.86074 D40 -1.34864 -0.00763 0.00000 -0.05074 -0.05070 -1.39934 D41 3.09663 -0.00298 0.00000 -0.00158 -0.00156 3.09507 D42 -0.01984 0.01207 0.00000 0.00317 0.00316 -0.01668 Item Value Threshold Converged? Maximum Force 0.014223 0.000450 NO RMS Force 0.004756 0.000300 NO Maximum Displacement 0.171604 0.001800 NO RMS Displacement 0.050607 0.001200 NO Predicted change in Energy=-7.739668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023769 2.182531 1.549965 2 6 0 -0.555556 0.913682 1.773277 3 6 0 -0.849625 -0.167814 0.990871 4 6 0 1.013225 0.426872 -0.688659 5 6 0 1.376327 1.530406 0.031508 6 6 0 0.763779 2.753178 -0.061673 7 1 0 -0.605224 3.058483 2.002742 8 1 0 0.269337 0.821707 2.457507 9 1 0 2.014633 1.378866 0.883962 10 1 0 0.144983 2.994763 -0.906895 11 1 0 0.879460 3.532446 0.664164 12 1 0 -1.872744 2.350635 0.912270 13 1 0 -0.534069 -1.152657 1.274124 14 1 0 -1.646924 -0.111059 0.272550 15 1 0 0.353330 0.527492 -1.530862 16 1 0 1.594315 -0.473204 -0.644808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370792 0.000000 3 C 2.422196 1.366847 0.000000 4 C 3.499017 2.959592 2.577728 0.000000 5 C 2.914007 2.673253 2.959592 1.366847 0.000000 6 C 2.473528 2.914007 3.499017 2.422196 1.370792 7 H 1.071205 2.157613 3.390075 4.097364 3.185487 8 H 2.085089 1.075675 2.093381 3.256934 2.759194 9 H 3.212681 2.759194 3.256934 2.093381 1.075675 10 H 2.839341 3.464820 3.820033 2.719474 2.130998 11 H 2.495835 3.185487 4.097364 3.390075 2.157613 12 H 1.075022 2.130998 2.719474 3.820033 3.464820 13 H 3.382215 2.125882 1.072252 2.956611 3.520303 14 H 2.698271 2.119755 1.074659 2.879182 3.448558 15 H 3.758597 3.448558 2.879182 1.074659 2.119755 16 H 4.327160 3.520303 2.956611 1.072252 2.125882 6 7 8 9 10 6 C 0.000000 7 H 2.495835 0.000000 8 H 3.212681 2.444348 0.000000 9 H 2.085089 3.307028 2.415063 0.000000 10 H 1.075022 3.005471 4.007098 3.051866 0.000000 11 H 1.071205 2.054438 3.307028 2.444348 1.815705 12 H 2.839341 1.815705 3.051866 4.007098 2.792039 13 H 4.327160 4.274302 2.438025 3.613408 4.734876 14 H 3.758597 3.758284 3.052235 4.000088 3.774672 15 H 2.698271 4.450967 4.000088 3.052235 2.553463 16 H 3.382215 4.931562 3.613408 2.438025 3.767764 11 12 13 14 15 11 H 0.000000 12 H 3.005471 0.000000 13 H 4.931562 3.767764 0.000000 14 H 4.450967 2.553463 1.823877 0.000000 15 H 3.758284 3.774672 3.387968 2.767862 0.000000 16 H 4.274302 4.734876 2.945161 3.387968 1.823877 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192117 1.208990 -1.236764 2 6 0 -0.441494 -0.002470 -1.336626 3 6 0 0.192117 -1.212646 -1.288864 4 6 0 0.192117 -1.212646 1.288864 5 6 0 -0.441494 -0.002470 1.336626 6 6 0 0.192117 1.208990 1.236764 7 1 0 -0.314834 2.129083 -1.027219 8 1 0 -1.509374 0.004137 -1.207531 9 1 0 -1.509374 0.004137 1.207531 10 1 0 1.252232 1.289395 1.396020 11 1 0 -0.314834 2.129083 1.027219 12 1 0 1.252232 1.289395 -1.396020 13 1 0 -0.345785 -2.121840 -1.472581 14 1 0 1.261329 -1.264023 -1.383931 15 1 0 1.261329 -1.264023 1.383931 16 1 0 -0.345785 -2.121840 1.472581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4723850 3.2705228 2.1798863 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3992290654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000454 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.569175839 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015461112 0.005993285 -0.024979909 2 6 -0.004556924 0.006641814 0.009462144 3 6 0.005408935 -0.000272806 -0.007838083 4 6 -0.007531046 -0.004403696 0.003828493 5 6 0.006898833 0.010298889 -0.000866268 6 6 -0.026210613 -0.007309776 0.012590961 7 1 -0.009313376 -0.006067496 0.015048622 8 1 -0.003361119 -0.002966629 0.003969579 9 1 0.004877025 -0.000336728 -0.003457861 10 1 0.000279008 -0.000709448 0.000337977 11 1 0.016609255 0.002207907 -0.008323000 12 1 0.000542421 -0.000625357 0.000100485 13 1 0.003534273 0.000583228 -0.003183220 14 1 0.000642323 -0.000617989 -0.000114799 15 1 0.000069368 -0.000800896 0.000401773 16 1 -0.003349474 -0.001614303 0.003023108 ------------------------------------------------------------------- Cartesian Forces: Max 0.026210613 RMS 0.008047972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012612195 RMS 0.004192202 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 --- -0.04178 0.00567 0.00769 0.01702 0.01940 Eigenvalues --- 0.02366 0.03553 0.04196 0.04926 0.05481 Eigenvalues --- 0.05589 0.05818 0.06492 0.07566 0.07678 Eigenvalues --- 0.07863 0.08105 0.08332 0.08555 0.08568 Eigenvalues --- 0.09777 0.13177 0.13965 0.15459 0.15614 Eigenvalues --- 0.18058 0.19574 0.25685 0.34412 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34453 Eigenvalues --- 0.34598 0.35258 0.38832 0.40839 0.40901 Eigenvalues --- 0.45370 0.469041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D4 1 0.59343 -0.38917 0.27151 -0.27151 -0.21883 D42 D20 D36 D17 D35 1 0.21883 -0.19178 0.19178 -0.14060 0.14060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03784 0.07379 0.00684 -0.04178 2 R2 -0.53544 -0.38917 0.00000 0.00567 3 R3 -0.00373 -0.01120 -0.03554 0.00769 4 R4 -0.00344 -0.00535 0.00000 0.01702 5 R5 -0.07205 -0.04484 0.00000 0.01940 6 R6 -0.00567 0.01143 -0.00413 0.02366 7 R7 0.58486 0.59343 0.00000 0.03553 8 R8 -0.01137 -0.00183 0.00000 0.04196 9 R9 -0.00945 -0.00050 -0.00495 0.04926 10 R10 -0.07205 -0.04484 0.00310 0.05481 11 R11 -0.00945 -0.00050 0.00000 0.05589 12 R12 -0.01137 -0.00183 0.00000 0.05818 13 R13 0.03784 0.07379 0.00206 0.06492 14 R14 -0.00567 0.01143 0.00000 0.07566 15 R15 -0.00344 -0.00535 0.00000 0.07678 16 R16 -0.00373 -0.01120 0.00094 0.07863 17 A1 0.09959 0.07966 0.00353 0.08105 18 A2 0.00985 -0.03909 0.00000 0.08332 19 A3 0.00254 0.00794 0.00014 0.08555 20 A4 -0.17387 0.11685 0.00129 0.08568 21 A5 0.02904 0.03041 0.00000 0.09777 22 A6 -0.01129 0.02444 0.00000 0.13177 23 A7 -0.00741 0.00225 0.00437 0.13965 24 A8 -0.01759 -0.00263 0.00000 0.15459 25 A9 0.01342 0.01183 -0.00086 0.15614 26 A10 -0.11528 -0.10790 0.00000 0.18058 27 A11 0.02966 0.01651 0.00803 0.19574 28 A12 0.02123 0.02918 0.00347 0.25685 29 A13 -0.09899 -0.04608 -0.00089 0.34412 30 A14 0.02220 -0.00157 0.00000 0.34436 31 A15 0.01430 0.00738 0.00000 0.34436 32 A16 -0.11528 -0.10790 -0.00013 0.34440 33 A17 0.02220 -0.00157 0.00000 0.34441 34 A18 -0.09899 -0.04608 0.00000 0.34441 35 A19 0.02123 0.02918 -0.00044 0.34453 36 A20 0.02966 0.01651 0.00000 0.34598 37 A21 0.01430 0.00738 0.00201 0.35258 38 A22 -0.00741 0.00225 0.00000 0.38832 39 A23 0.01342 0.01183 0.00000 0.40839 40 A24 -0.01759 -0.00263 0.00703 0.40901 41 A25 0.09959 0.07966 -0.00200 0.45370 42 A26 0.02904 0.03041 -0.00340 0.46904 43 A27 -0.17387 0.11685 0.000001000.00000 44 A28 0.00254 0.00794 0.000001000.00000 45 A29 0.00985 -0.03909 0.000001000.00000 46 A30 -0.01129 0.02444 0.000001000.00000 47 D1 -0.07242 -0.07596 0.000001000.00000 48 D2 -0.12206 -0.02327 0.000001000.00000 49 D3 0.07106 -0.27151 0.000001000.00000 50 D4 0.02142 -0.21883 0.000001000.00000 51 D5 0.02469 0.01143 0.000001000.00000 52 D6 -0.02495 0.06412 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02994 0.03131 0.000001000.00000 55 D9 0.00120 0.06031 0.000001000.00000 56 D10 -0.00120 -0.06031 0.000001000.00000 57 D11 0.02873 -0.02900 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02994 -0.03131 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.02873 0.02900 0.000001000.00000 62 D16 -0.04041 -0.02236 0.000001000.00000 63 D17 -0.22324 -0.14060 0.000001000.00000 64 D18 -0.00079 0.03966 0.000001000.00000 65 D19 0.01403 -0.07354 0.000001000.00000 66 D20 -0.16880 -0.19178 0.000001000.00000 67 D21 0.05365 -0.01152 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00923 -0.01595 0.000001000.00000 70 D24 -0.01037 -0.01433 0.000001000.00000 71 D25 0.01037 0.01433 0.000001000.00000 72 D26 0.00114 -0.00163 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00923 0.01595 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00114 0.00163 0.000001000.00000 77 D31 0.04041 0.02236 0.000001000.00000 78 D32 -0.01403 0.07354 0.000001000.00000 79 D33 0.00079 -0.03966 0.000001000.00000 80 D34 -0.05365 0.01152 0.000001000.00000 81 D35 0.22324 0.14060 0.000001000.00000 82 D36 0.16880 0.19178 0.000001000.00000 83 D37 0.07242 0.07596 0.000001000.00000 84 D38 -0.02469 -0.01143 0.000001000.00000 85 D39 -0.07106 0.27151 0.000001000.00000 86 D40 0.12206 0.02327 0.000001000.00000 87 D41 0.02495 -0.06412 0.000001000.00000 88 D42 -0.02142 0.21883 0.000001000.00000 RFO step: Lambda0=1.092215489D-03 Lambda=-3.27276720D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05288980 RMS(Int)= 0.00409200 Iteration 2 RMS(Cart)= 0.00545787 RMS(Int)= 0.00060659 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00060656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060656 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59042 -0.00127 0.00000 -0.01553 -0.01553 2.57489 R2 4.67429 0.00080 0.00000 -0.02611 -0.02617 4.64812 R3 2.02428 -0.00224 0.00000 0.00047 0.00047 2.02475 R4 2.03150 -0.00059 0.00000 -0.00190 -0.00190 2.02959 R5 2.58297 0.00412 0.00000 0.02313 0.02314 2.60610 R6 2.03273 0.00020 0.00000 0.00264 0.00264 2.03538 R7 4.87120 -0.01236 0.00000 -0.23607 -0.23601 4.63519 R8 2.02626 -0.00034 0.00000 -0.00058 -0.00058 2.02569 R9 2.03081 -0.00043 0.00000 -0.00093 -0.00093 2.02988 R10 2.58297 0.00412 0.00000 0.02313 0.02314 2.60610 R11 2.03081 -0.00043 0.00000 -0.00093 -0.00093 2.02988 R12 2.02626 -0.00034 0.00000 -0.00058 -0.00058 2.02569 R13 2.59042 -0.00127 0.00000 -0.01553 -0.01553 2.57489 R14 2.03273 0.00020 0.00000 0.00264 0.00264 2.03538 R15 2.03150 -0.00059 0.00000 -0.00190 -0.00190 2.02959 R16 2.02428 -0.00224 0.00000 0.00047 0.00047 2.02475 A1 1.64371 0.00212 0.00000 0.01247 0.01281 1.65652 A2 2.15868 -0.00230 0.00000 -0.01840 -0.02082 2.13785 A3 2.10729 0.00104 0.00000 0.00886 0.00853 2.11582 A4 1.37391 0.01261 0.00000 0.08783 0.08872 1.46263 A5 1.71949 -0.00522 0.00000 -0.05089 -0.05082 1.66866 A6 2.01687 0.00098 0.00000 0.00801 0.00912 2.02599 A7 2.17202 -0.00067 0.00000 -0.00741 -0.00748 2.16455 A8 2.03164 0.00119 0.00000 0.00767 0.00766 2.03930 A9 2.05042 -0.00056 0.00000 -0.00301 -0.00301 2.04740 A10 1.60575 0.00458 0.00000 0.05240 0.05223 1.65798 A11 2.10855 0.00002 0.00000 -0.00030 -0.00053 2.10802 A12 2.09491 0.00009 0.00000 -0.00239 -0.00173 2.09318 A13 1.74298 -0.00083 0.00000 -0.00633 -0.00647 1.73652 A14 1.65937 -0.00542 0.00000 -0.04396 -0.04394 1.61543 A15 2.03021 0.00038 0.00000 0.00130 0.00087 2.03108 A16 1.60575 0.00458 0.00000 0.05240 0.05223 1.65798 A17 1.65937 -0.00542 0.00000 -0.04396 -0.04394 1.61543 A18 1.74298 -0.00083 0.00000 -0.00633 -0.00647 1.73652 A19 2.09491 0.00009 0.00000 -0.00239 -0.00173 2.09318 A20 2.10855 0.00002 0.00000 -0.00030 -0.00053 2.10802 A21 2.03021 0.00038 0.00000 0.00130 0.00087 2.03108 A22 2.17202 -0.00067 0.00000 -0.00741 -0.00748 2.16455 A23 2.05042 -0.00056 0.00000 -0.00301 -0.00301 2.04740 A24 2.03164 0.00119 0.00000 0.00767 0.00766 2.03930 A25 1.64371 0.00212 0.00000 0.01247 0.01281 1.65652 A26 1.71949 -0.00522 0.00000 -0.05089 -0.05082 1.66866 A27 1.37391 0.01261 0.00000 0.08783 0.08872 1.46263 A28 2.10729 0.00104 0.00000 0.00886 0.00853 2.11582 A29 2.15868 -0.00230 0.00000 -0.01840 -0.02082 2.13785 A30 2.01687 0.00098 0.00000 0.00801 0.00912 2.02599 D1 -1.47807 0.00697 0.00000 0.07161 0.07146 -1.40661 D2 1.39934 0.00671 0.00000 0.05911 0.05888 1.45822 D3 -2.86074 -0.00973 0.00000 -0.04330 -0.04287 -2.90361 D4 0.01668 -0.00999 0.00000 -0.05579 -0.05545 -0.03877 D5 0.31070 0.00234 0.00000 0.02109 0.02105 0.33175 D6 -3.09507 0.00208 0.00000 0.00860 0.00847 -3.08660 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.12839 0.00060 0.00000 0.00273 0.00252 2.13091 D9 -2.15611 0.00331 0.00000 0.02508 0.02321 -2.13290 D10 2.15611 -0.00331 0.00000 -0.02508 -0.02321 2.13290 D11 -1.99869 -0.00272 0.00000 -0.02234 -0.02068 -2.01937 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.12839 -0.00060 0.00000 -0.00273 -0.00252 -2.13091 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.99869 0.00272 0.00000 0.02234 0.02068 2.01937 D16 1.45818 -0.00568 0.00000 -0.05073 -0.05080 1.40738 D17 -3.03192 -0.00382 0.00000 -0.02578 -0.02577 -3.05769 D18 -0.23538 -0.00209 0.00000 -0.03023 -0.03023 -0.26560 D19 -1.41664 -0.00566 0.00000 -0.03958 -0.03963 -1.45627 D20 0.37645 -0.00380 0.00000 -0.01462 -0.01460 0.36184 D21 -3.11020 -0.00207 0.00000 -0.01907 -0.01906 -3.12926 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10114 -0.00016 0.00000 0.00001 0.00066 -2.10047 D24 2.12503 0.00093 0.00000 0.01060 0.01082 2.13585 D25 -2.12503 -0.00093 0.00000 -0.01060 -0.01082 -2.13585 D26 2.05702 -0.00109 0.00000 -0.01058 -0.01015 2.04687 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10114 0.00016 0.00000 -0.00001 -0.00066 2.10047 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.05702 0.00109 0.00000 0.01058 0.01015 -2.04687 D31 -1.45818 0.00568 0.00000 0.05073 0.05080 -1.40738 D32 1.41664 0.00566 0.00000 0.03958 0.03963 1.45627 D33 0.23538 0.00209 0.00000 0.03023 0.03023 0.26560 D34 3.11020 0.00207 0.00000 0.01907 0.01906 3.12926 D35 3.03192 0.00382 0.00000 0.02578 0.02577 3.05769 D36 -0.37645 0.00380 0.00000 0.01462 0.01460 -0.36184 D37 1.47807 -0.00697 0.00000 -0.07161 -0.07146 1.40661 D38 -0.31070 -0.00234 0.00000 -0.02109 -0.02105 -0.33175 D39 2.86074 0.00973 0.00000 0.04330 0.04287 2.90361 D40 -1.39934 -0.00671 0.00000 -0.05911 -0.05888 -1.45822 D41 3.09507 -0.00208 0.00000 -0.00860 -0.00847 3.08660 D42 -0.01668 0.00999 0.00000 0.05579 0.05545 0.03877 Item Value Threshold Converged? Maximum Force 0.012612 0.000450 NO RMS Force 0.004192 0.000300 NO Maximum Displacement 0.151326 0.001800 NO RMS Displacement 0.055836 0.001200 NO Predicted change in Energy=-1.231604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021491 2.182211 1.541751 2 6 0 -0.565769 0.920298 1.779447 3 6 0 -0.804257 -0.155209 0.949811 4 6 0 0.968336 0.410664 -0.648344 5 6 0 1.380385 1.541578 0.024811 6 6 0 0.756050 2.749664 -0.060865 7 1 0 -0.654275 3.036528 2.074017 8 1 0 0.218080 0.815976 2.510739 9 1 0 2.068955 1.406840 0.842006 10 1 0 0.094131 2.977836 -0.875303 11 1 0 0.956084 3.550610 0.622130 12 1 0 -1.835085 2.361963 0.864062 13 1 0 -0.486237 -1.141269 1.224801 14 1 0 -1.568621 -0.092774 0.197691 15 1 0 0.273252 0.495216 -1.462926 16 1 0 1.541940 -0.493805 -0.603786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362573 0.000000 3 C 2.420974 1.379090 0.000000 4 C 3.448813 2.916741 2.452835 0.000000 5 C 2.912135 2.693000 2.916741 1.379090 0.000000 6 C 2.459681 2.912135 3.448813 2.420974 1.362573 7 H 1.071453 2.138465 3.387258 4.115735 3.251763 8 H 2.083764 1.077074 2.103537 3.272150 2.838536 9 H 3.262162 2.838536 3.272150 2.103537 1.077074 10 H 2.778450 3.422956 3.735521 2.721418 2.127791 11 H 2.574690 3.251763 4.115735 3.387258 2.138465 12 H 1.074015 2.127791 2.721418 3.735521 3.422956 13 H 3.381194 2.136356 1.071947 2.834247 3.481656 14 H 2.698407 2.129315 1.074167 2.721282 3.376038 15 H 3.681086 3.376038 2.721282 1.074167 2.129315 16 H 4.282006 3.481656 2.834247 1.071947 2.136356 6 7 8 9 10 6 C 0.000000 7 H 2.574690 0.000000 8 H 3.262162 2.425403 0.000000 9 H 2.083764 3.404367 2.561157 0.000000 10 H 1.074015 3.043360 4.019238 3.052394 0.000000 11 H 1.071453 2.228343 3.404367 2.425403 1.820258 12 H 2.778450 1.820258 3.052394 4.019238 2.669563 13 H 4.282006 4.266543 2.445508 3.628829 4.659860 14 H 3.681086 3.761536 3.060771 3.986971 3.653040 15 H 2.698407 4.452924 3.986971 3.060771 2.557496 16 H 3.381194 4.945426 3.628829 2.445508 3.771228 11 12 13 14 15 11 H 0.000000 12 H 3.043360 0.000000 13 H 4.945426 3.771228 0.000000 14 H 4.452924 2.557496 1.823692 0.000000 15 H 3.761536 3.653040 3.237095 2.548700 0.000000 16 H 4.266543 4.659860 2.806501 3.237095 1.823692 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391280 1.156758 -1.229841 2 6 0 -0.391280 -0.200812 -1.346500 3 6 0 0.736406 -0.985538 -1.226418 4 6 0 0.736406 -0.985538 1.226418 5 6 0 -0.391280 -0.200812 1.346500 6 6 0 -0.391280 1.156758 1.229841 7 1 0 -1.292575 1.724473 -1.114172 8 1 0 -1.346214 -0.694620 -1.280578 9 1 0 -1.346214 -0.694620 1.280578 10 1 0 0.514265 1.724634 1.334781 11 1 0 -1.292575 1.724473 1.114172 12 1 0 0.514265 1.724634 -1.334781 13 1 0 0.691063 -2.041826 -1.403250 14 1 0 1.710391 -0.535105 -1.274350 15 1 0 1.710391 -0.535105 1.274350 16 1 0 0.691063 -2.041826 1.403250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4681558 3.3585629 2.2191186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2659924655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970740 0.000000 0.000000 -0.240134 Ang= -27.79 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.581121516 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012980142 0.004959399 -0.015099809 2 6 -0.006198181 0.002036682 0.006747627 3 6 0.013883619 0.003844074 -0.012652778 4 6 -0.013815068 -0.004998308 0.012320121 5 6 0.005951117 0.005915159 -0.004206077 6 6 -0.016451170 -0.004436097 0.011435209 7 1 -0.007649803 -0.003942634 0.009493897 8 1 -0.003556125 -0.002374376 0.002316912 9 1 0.003131874 -0.000239335 -0.003712931 10 1 -0.000227434 -0.000747324 0.000300458 11 1 0.010595702 0.001881964 -0.006956094 12 1 0.000542260 -0.000501611 -0.000393491 13 1 0.001730508 0.000262021 -0.001437590 14 1 -0.001139546 -0.000901941 0.001474789 15 1 0.001740301 0.000017406 -0.001121657 16 1 -0.001518195 -0.000775078 0.001491413 ------------------------------------------------------------------- Cartesian Forces: Max 0.016451170 RMS 0.006691947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015590382 RMS 0.003367754 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04732 0.00571 0.01667 0.01692 0.01943 Eigenvalues --- 0.02404 0.03622 0.04504 0.05134 0.05607 Eigenvalues --- 0.05646 0.05892 0.06481 0.07486 0.07847 Eigenvalues --- 0.07921 0.08090 0.08213 0.08468 0.08799 Eigenvalues --- 0.09402 0.13631 0.14009 0.15412 0.15577 Eigenvalues --- 0.18258 0.19528 0.25519 0.34414 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34598 0.35277 0.38773 0.40804 0.40899 Eigenvalues --- 0.45362 0.468671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.69857 -0.34132 -0.23103 0.23103 -0.17378 D42 D20 D36 A16 A10 1 0.17378 -0.17271 0.17271 -0.12993 -0.12993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03755 0.07629 -0.00698 -0.04732 2 R2 -0.55655 -0.34132 0.00000 0.00571 3 R3 -0.00022 -0.01152 0.00000 0.01667 4 R4 -0.00075 -0.00447 -0.02757 0.01692 5 R5 -0.05512 -0.05079 0.00000 0.01943 6 R6 -0.00271 0.01133 -0.00675 0.02404 7 R7 0.55699 0.69857 0.00000 0.03622 8 R8 -0.00769 -0.00175 0.00000 0.04504 9 R9 -0.00627 -0.00015 -0.00521 0.05134 10 R10 -0.05512 -0.05079 0.00000 0.05607 11 R11 -0.00627 -0.00015 0.00586 0.05646 12 R12 -0.00769 -0.00175 0.00000 0.05892 13 R13 0.03755 0.07629 -0.00102 0.06481 14 R14 -0.00271 0.01133 0.00000 0.07486 15 R15 -0.00075 -0.00447 0.00000 0.07847 16 R16 -0.00022 -0.01152 -0.00003 0.07921 17 A1 0.13100 0.06691 0.00355 0.08090 18 A2 0.00494 -0.03601 0.00000 0.08213 19 A3 0.00210 0.00245 0.00156 0.08468 20 A4 -0.16815 0.06664 -0.00006 0.08799 21 A5 -0.00385 0.05669 0.00000 0.09402 22 A6 -0.00415 0.01616 0.00000 0.13631 23 A7 -0.00560 0.00535 0.00330 0.14009 24 A8 -0.02977 -0.00592 0.00000 0.15412 25 A9 0.00593 0.01360 -0.00089 0.15577 26 A10 -0.08192 -0.12993 0.00000 0.18258 27 A11 0.02466 0.01827 0.00483 0.19528 28 A12 0.01858 0.02931 0.00188 0.25519 29 A13 -0.07436 -0.04008 -0.00032 0.34414 30 A14 -0.00196 0.01432 0.00000 0.34436 31 A15 0.01105 0.00668 0.00000 0.34436 32 A16 -0.08192 -0.12993 -0.00013 0.34440 33 A17 -0.00196 0.01432 0.00000 0.34441 34 A18 -0.07436 -0.04008 0.00000 0.34441 35 A19 0.01858 0.02931 -0.00024 0.34454 36 A20 0.02466 0.01827 0.00000 0.34598 37 A21 0.01105 0.00668 0.00022 0.35277 38 A22 -0.00560 0.00535 0.00000 0.38773 39 A23 0.00593 0.01360 0.00000 0.40804 40 A24 -0.02977 -0.00592 0.00327 0.40899 41 A25 0.13100 0.06691 -0.00037 0.45362 42 A26 -0.00385 0.05669 -0.00407 0.46867 43 A27 -0.16815 0.06664 0.000001000.00000 44 A28 0.00210 0.00245 0.000001000.00000 45 A29 0.00494 -0.03601 0.000001000.00000 46 A30 -0.00415 0.01616 0.000001000.00000 47 D1 -0.00980 -0.11108 0.000001000.00000 48 D2 -0.13401 -0.05383 0.000001000.00000 49 D3 0.10665 -0.23103 0.000001000.00000 50 D4 -0.01756 -0.17378 0.000001000.00000 51 D5 0.06850 -0.00135 0.000001000.00000 52 D6 -0.05571 0.05590 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02375 0.02309 0.000001000.00000 55 D9 0.01032 0.03900 0.000001000.00000 56 D10 -0.01032 -0.03900 0.000001000.00000 57 D11 0.01343 -0.01591 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02375 -0.02309 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01343 0.01591 0.000001000.00000 62 D16 -0.10185 0.00786 0.000001000.00000 63 D17 -0.23644 -0.11807 0.000001000.00000 64 D18 -0.05416 0.06327 0.000001000.00000 65 D19 0.02809 -0.04678 0.000001000.00000 66 D20 -0.10650 -0.17271 0.000001000.00000 67 D21 0.07578 0.00862 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01007 -0.01803 0.000001000.00000 70 D24 -0.01081 -0.02241 0.000001000.00000 71 D25 0.01081 0.02241 0.000001000.00000 72 D26 0.00075 0.00439 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01007 0.01803 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00075 -0.00439 0.000001000.00000 77 D31 0.10185 -0.00786 0.000001000.00000 78 D32 -0.02809 0.04678 0.000001000.00000 79 D33 0.05416 -0.06327 0.000001000.00000 80 D34 -0.07578 -0.00862 0.000001000.00000 81 D35 0.23644 0.11807 0.000001000.00000 82 D36 0.10650 0.17271 0.000001000.00000 83 D37 0.00980 0.11108 0.000001000.00000 84 D38 -0.06850 0.00135 0.000001000.00000 85 D39 -0.10665 0.23103 0.000001000.00000 86 D40 0.13401 0.05383 0.000001000.00000 87 D41 0.05571 -0.05590 0.000001000.00000 88 D42 0.01756 0.17378 0.000001000.00000 RFO step: Lambda0=1.008468071D-03 Lambda=-2.18284190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.05537609 RMS(Int)= 0.00374408 Iteration 2 RMS(Cart)= 0.00301095 RMS(Int)= 0.00153129 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00153124 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153124 ClnCor: largest displacement from symmetrization is 8.35D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57489 -0.00036 0.00000 0.00471 0.00466 2.57955 R2 4.64812 0.00093 0.00000 -0.14686 -0.14723 4.50089 R3 2.02475 -0.00105 0.00000 -0.00097 -0.00097 2.02379 R4 2.02959 -0.00025 0.00000 -0.00279 -0.00279 2.02680 R5 2.60610 0.00123 0.00000 0.00672 0.00677 2.61287 R6 2.03538 -0.00078 0.00000 0.00143 0.00143 2.03681 R7 4.63519 -0.01559 0.00000 -0.12757 -0.12720 4.50799 R8 2.02569 -0.00010 0.00000 -0.00061 -0.00061 2.02508 R9 2.02988 -0.00027 0.00000 -0.00116 -0.00116 2.02872 R10 2.60610 0.00123 0.00000 0.00672 0.00677 2.61287 R11 2.02988 -0.00027 0.00000 -0.00116 -0.00116 2.02872 R12 2.02569 -0.00010 0.00000 -0.00061 -0.00061 2.02508 R13 2.57489 -0.00036 0.00000 0.00471 0.00466 2.57955 R14 2.03538 -0.00078 0.00000 0.00143 0.00143 2.03681 R15 2.02959 -0.00025 0.00000 -0.00279 -0.00279 2.02680 R16 2.02475 -0.00105 0.00000 -0.00097 -0.00097 2.02379 A1 1.65652 0.00121 0.00000 0.03691 0.03689 1.69340 A2 2.13785 -0.00156 0.00000 -0.02450 -0.03207 2.10578 A3 2.11582 0.00037 0.00000 0.00354 0.00247 2.11829 A4 1.46263 0.00980 0.00000 0.13626 0.13821 1.60084 A5 1.66866 -0.00432 0.00000 -0.05065 -0.05031 1.61835 A6 2.02599 0.00057 0.00000 0.00976 0.00943 2.03542 A7 2.16455 -0.00058 0.00000 -0.00821 -0.00835 2.15620 A8 2.03930 0.00101 0.00000 0.00942 0.00955 2.04885 A9 2.04740 -0.00056 0.00000 -0.00186 -0.00189 2.04552 A10 1.65798 0.00432 0.00000 0.03268 0.03249 1.69047 A11 2.10802 -0.00026 0.00000 -0.00067 -0.00055 2.10747 A12 2.09318 -0.00025 0.00000 0.00127 0.00151 2.09469 A13 1.73652 -0.00032 0.00000 -0.01611 -0.01626 1.72026 A14 1.61543 -0.00308 0.00000 -0.02601 -0.02581 1.58962 A15 2.03108 0.00014 0.00000 0.00211 0.00173 2.03281 A16 1.65798 0.00432 0.00000 0.03268 0.03249 1.69047 A17 1.61543 -0.00308 0.00000 -0.02601 -0.02581 1.58962 A18 1.73652 -0.00032 0.00000 -0.01611 -0.01626 1.72026 A19 2.09318 -0.00025 0.00000 0.00127 0.00151 2.09469 A20 2.10802 -0.00026 0.00000 -0.00067 -0.00055 2.10747 A21 2.03108 0.00014 0.00000 0.00211 0.00173 2.03281 A22 2.16455 -0.00058 0.00000 -0.00821 -0.00835 2.15620 A23 2.04740 -0.00056 0.00000 -0.00186 -0.00189 2.04552 A24 2.03930 0.00101 0.00000 0.00942 0.00955 2.04885 A25 1.65652 0.00121 0.00000 0.03691 0.03689 1.69340 A26 1.66866 -0.00432 0.00000 -0.05065 -0.05031 1.61835 A27 1.46263 0.00980 0.00000 0.13626 0.13821 1.60084 A28 2.11582 0.00037 0.00000 0.00354 0.00247 2.11829 A29 2.13785 -0.00156 0.00000 -0.02450 -0.03207 2.10578 A30 2.02599 0.00057 0.00000 0.00976 0.00943 2.03542 D1 -1.40661 0.00602 0.00000 0.06411 0.06379 -1.34282 D2 1.45822 0.00543 0.00000 0.06127 0.06081 1.51903 D3 -2.90361 -0.00631 0.00000 -0.11990 -0.11843 -3.02204 D4 -0.03877 -0.00690 0.00000 -0.12274 -0.12142 -0.16019 D5 0.33175 0.00173 0.00000 0.02800 0.02783 0.35958 D6 -3.08660 0.00113 0.00000 0.02516 0.02485 -3.06175 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13091 -0.00012 0.00000 0.00161 -0.00040 2.13051 D9 -2.13290 0.00133 0.00000 0.02288 0.01804 -2.11486 D10 2.13290 -0.00133 0.00000 -0.02288 -0.01804 2.11486 D11 -2.01937 -0.00145 0.00000 -0.02127 -0.01844 -2.03781 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.13091 0.00012 0.00000 -0.00161 0.00040 -2.13051 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01937 0.00145 0.00000 0.02127 0.01844 2.03781 D16 1.40738 -0.00438 0.00000 -0.06632 -0.06610 1.34128 D17 -3.05769 -0.00207 0.00000 -0.06483 -0.06482 -3.12250 D18 -0.26560 -0.00331 0.00000 -0.05546 -0.05541 -0.32101 D19 -1.45627 -0.00402 0.00000 -0.06510 -0.06479 -1.52106 D20 0.36184 -0.00170 0.00000 -0.06361 -0.06351 0.29834 D21 -3.12926 -0.00294 0.00000 -0.05424 -0.05409 3.09983 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10047 0.00020 0.00000 -0.00133 -0.00111 -2.10159 D24 2.13585 0.00076 0.00000 0.00421 0.00405 2.13990 D25 -2.13585 -0.00076 0.00000 -0.00421 -0.00405 -2.13990 D26 2.04687 -0.00055 0.00000 -0.00554 -0.00517 2.04170 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10047 -0.00020 0.00000 0.00133 0.00111 2.10159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.04687 0.00055 0.00000 0.00554 0.00517 -2.04170 D31 -1.40738 0.00438 0.00000 0.06632 0.06610 -1.34128 D32 1.45627 0.00402 0.00000 0.06510 0.06479 1.52106 D33 0.26560 0.00331 0.00000 0.05546 0.05541 0.32101 D34 3.12926 0.00294 0.00000 0.05424 0.05409 -3.09983 D35 3.05769 0.00207 0.00000 0.06483 0.06482 3.12250 D36 -0.36184 0.00170 0.00000 0.06361 0.06351 -0.29834 D37 1.40661 -0.00602 0.00000 -0.06411 -0.06379 1.34282 D38 -0.33175 -0.00173 0.00000 -0.02800 -0.02783 -0.35958 D39 2.90361 0.00631 0.00000 0.11990 0.11843 3.02204 D40 -1.45822 -0.00543 0.00000 -0.06127 -0.06081 -1.51903 D41 3.08660 -0.00113 0.00000 -0.02516 -0.02485 3.06175 D42 0.03877 0.00690 0.00000 0.12274 0.12142 0.16019 Item Value Threshold Converged? Maximum Force 0.015590 0.000450 NO RMS Force 0.003368 0.000300 NO Maximum Displacement 0.168288 0.001800 NO RMS Displacement 0.055472 0.001200 NO Predicted change in Energy=-1.111409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996626 2.193213 1.513437 2 6 0 -0.578324 0.922239 1.783599 3 6 0 -0.779279 -0.146049 0.929106 4 6 0 0.944672 0.404296 -0.625193 5 6 0 1.384207 1.548747 0.014197 6 6 0 0.724611 2.742691 -0.038415 7 1 0 -0.722600 3.006088 2.154575 8 1 0 0.151758 0.796372 2.566451 9 1 0 2.130909 1.428186 0.782066 10 1 0 0.022029 2.958440 -0.819547 11 1 0 1.045139 3.570412 0.560797 12 1 0 -1.772903 2.385436 0.798748 13 1 0 -0.447017 -1.129761 1.194234 14 1 0 -1.522914 -0.083930 0.157313 15 1 0 0.230244 0.475738 -1.423319 16 1 0 1.507571 -0.505789 -0.568007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365041 0.000000 3 C 2.420914 1.382671 0.000000 4 C 3.397440 2.896560 2.385525 0.000000 5 C 2.886420 2.715663 2.896560 1.382671 0.000000 6 C 2.381769 2.886420 3.397440 2.420914 1.365041 7 H 1.070941 2.121525 3.382448 4.156468 3.338218 8 H 2.092555 1.077831 2.106155 3.311952 2.932405 9 H 3.301764 2.932405 3.311952 2.106155 1.077831 10 H 2.658203 3.359004 3.652086 2.722627 2.130233 11 H 2.640644 3.338218 4.156468 3.382448 2.121525 12 H 1.072537 2.130233 2.722627 3.652086 3.359004 13 H 3.383211 2.138994 1.071625 2.756890 3.452575 14 H 2.702116 2.132939 1.073553 2.634323 3.337285 15 H 3.616554 3.337285 2.634323 1.073553 2.132939 16 H 4.229423 3.452575 2.756890 1.071625 2.138994 6 7 8 9 10 6 C 0.000000 7 H 2.640644 0.000000 8 H 3.301764 2.411844 0.000000 9 H 2.092555 3.537806 2.738660 0.000000 10 H 1.072537 3.066292 4.019496 3.058467 0.000000 11 H 1.070941 2.446117 3.537806 2.411844 1.823900 12 H 2.658203 1.823900 3.058467 4.019496 2.483746 13 H 4.229423 4.254815 2.439570 3.654952 4.581343 14 H 3.616554 3.765339 3.063234 4.003403 3.549243 15 H 2.702116 4.484630 4.003403 3.063234 2.563533 16 H 3.383211 4.971861 3.654952 2.439570 3.777697 11 12 13 14 15 11 H 0.000000 12 H 3.066292 0.000000 13 H 4.971861 3.777697 0.000000 14 H 4.484630 2.563533 1.823875 0.000000 15 H 3.765339 3.549243 3.144502 2.425941 0.000000 16 H 4.254815 4.581343 2.704671 3.144502 1.823875 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723022 0.984567 -1.190885 2 6 0 -0.384892 0.204828 -1.357831 3 6 0 -0.384892 -1.167954 -1.192763 4 6 0 -0.384892 -1.167954 1.192763 5 6 0 -0.384892 0.204828 1.357831 6 6 0 0.723022 0.984567 1.190885 7 1 0 0.649008 2.052463 -1.223058 8 1 0 -1.342353 0.699659 -1.369330 9 1 0 -1.342353 0.699659 1.369330 10 1 0 1.710685 0.569527 1.241873 11 1 0 0.649008 2.052463 1.223058 12 1 0 1.710685 0.569527 -1.241873 13 1 0 -1.277548 -1.738991 -1.352336 14 1 0 0.540784 -1.711306 -1.212971 15 1 0 0.540784 -1.711306 1.212971 16 1 0 -1.277548 -1.738991 1.352336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4703123 3.4413418 2.2544666 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0947413740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.59D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.887319 0.000000 0.000000 0.461157 Ang= 54.92 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591629204 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013282911 0.005359821 -0.008212826 2 6 -0.008064904 -0.007833340 0.001308443 3 6 0.015181146 0.008729385 -0.008086412 4 6 -0.011201557 0.000307111 0.015700007 5 6 0.004203108 -0.003916965 -0.009752292 6 6 -0.010112560 -0.002108825 0.012880331 7 1 -0.004695130 -0.000318551 0.003351591 8 1 -0.003535914 -0.000956821 0.001115686 9 1 0.001527083 0.000659464 -0.003449069 10 1 0.000112879 -0.000340732 -0.000578675 11 1 0.003471445 0.002288503 -0.004011322 12 1 -0.000436358 -0.000516068 -0.000083487 13 1 0.000156481 -0.000222179 -0.000264961 14 1 -0.001532865 -0.000936456 0.001535657 15 1 0.001826636 0.000136013 -0.001493241 16 1 -0.000182399 -0.000330361 0.000040570 ------------------------------------------------------------------- Cartesian Forces: Max 0.015700007 RMS 0.005870206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011416649 RMS 0.002389834 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04490 0.00576 0.01494 0.01621 0.01938 Eigenvalues --- 0.02413 0.03686 0.04865 0.05459 0.05622 Eigenvalues --- 0.05685 0.05991 0.06454 0.07269 0.08001 Eigenvalues --- 0.08017 0.08169 0.08261 0.08324 0.08945 Eigenvalues --- 0.08984 0.14157 0.14163 0.15400 0.15608 Eigenvalues --- 0.18486 0.19381 0.25316 0.34417 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34453 Eigenvalues --- 0.34598 0.35316 0.38747 0.40745 0.41011 Eigenvalues --- 0.45339 0.469201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D20 1 0.73813 -0.32057 -0.20514 0.20514 -0.16081 D36 D4 D42 A16 A10 1 0.16081 -0.14685 0.14685 -0.13763 -0.13763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03698 0.07836 -0.00763 -0.04490 2 R2 -0.57218 -0.32057 0.00000 0.00576 3 R3 -0.00029 -0.01122 -0.01837 0.01494 4 R4 -0.00100 -0.00368 0.00000 0.01621 5 R5 -0.05345 -0.05671 0.00000 0.01938 6 R6 -0.00256 0.01031 -0.00330 0.02413 7 R7 0.54616 0.73813 0.00000 0.03686 8 R8 -0.00772 -0.00152 0.00000 0.04865 9 R9 -0.00636 0.00003 -0.00182 0.05459 10 R10 -0.05345 -0.05671 0.00338 0.05622 11 R11 -0.00636 0.00003 0.00000 0.05685 12 R12 -0.00772 -0.00152 0.00000 0.05991 13 R13 0.03698 0.07836 -0.00065 0.06454 14 R14 -0.00256 0.01031 0.00000 0.07269 15 R15 -0.00100 -0.00368 0.00000 0.08001 16 R16 -0.00029 -0.01122 -0.00037 0.08017 17 A1 0.13450 0.06092 0.00000 0.08169 18 A2 -0.00683 -0.03767 0.00043 0.08261 19 A3 0.00880 -0.00687 -0.00091 0.08324 20 A4 -0.15113 0.04286 -0.00057 0.08945 21 A5 -0.00888 0.06820 0.00000 0.08984 22 A6 0.00221 0.00457 0.00000 0.14157 23 A7 -0.00540 0.00618 -0.00064 0.14163 24 A8 -0.02982 -0.00759 0.00000 0.15400 25 A9 0.00521 0.01478 0.00107 0.15608 26 A10 -0.07861 -0.13763 0.00000 0.18486 27 A11 0.02496 0.01850 0.00143 0.19381 28 A12 0.01847 0.02845 0.00071 0.25316 29 A13 -0.07548 -0.03610 0.00045 0.34417 30 A14 -0.00464 0.01965 0.00000 0.34436 31 A15 0.00954 0.00551 0.00000 0.34436 32 A16 -0.07861 -0.13763 -0.00019 0.34440 33 A17 -0.00464 0.01965 0.00000 0.34441 34 A18 -0.07548 -0.03610 0.00000 0.34441 35 A19 0.01847 0.02845 -0.00009 0.34453 36 A20 0.02496 0.01850 0.00000 0.34598 37 A21 0.00954 0.00551 -0.00246 0.35316 38 A22 -0.00540 0.00618 0.00000 0.38747 39 A23 0.00521 0.01478 0.00000 0.40745 40 A24 -0.02982 -0.00759 -0.00331 0.41011 41 A25 0.13450 0.06092 0.00169 0.45339 42 A26 -0.00888 0.06820 -0.00744 0.46920 43 A27 -0.15113 0.04286 0.000001000.00000 44 A28 0.00880 -0.00687 0.000001000.00000 45 A29 -0.00683 -0.03767 0.000001000.00000 46 A30 0.00221 0.00457 0.000001000.00000 47 D1 -0.00299 -0.12464 0.000001000.00000 48 D2 -0.12828 -0.06635 0.000001000.00000 49 D3 0.09428 -0.20514 0.000001000.00000 50 D4 -0.03101 -0.14685 0.000001000.00000 51 D5 0.07316 -0.00649 0.000001000.00000 52 D6 -0.05212 0.05179 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02533 0.01310 0.000001000.00000 55 D9 0.01668 0.02455 0.000001000.00000 56 D10 -0.01668 -0.02455 0.000001000.00000 57 D11 0.00864 -0.01145 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02533 -0.01310 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00864 0.01145 0.000001000.00000 62 D16 -0.10843 0.02081 0.000001000.00000 63 D17 -0.24245 -0.10594 0.000001000.00000 64 D18 -0.05974 0.07428 0.000001000.00000 65 D19 0.02183 -0.03406 0.000001000.00000 66 D20 -0.11220 -0.16081 0.000001000.00000 67 D21 0.07051 0.01941 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01072 -0.01902 0.000001000.00000 70 D24 -0.01220 -0.02460 0.000001000.00000 71 D25 0.01220 0.02460 0.000001000.00000 72 D26 0.00149 0.00558 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01072 0.01902 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00149 -0.00558 0.000001000.00000 77 D31 0.10843 -0.02081 0.000001000.00000 78 D32 -0.02183 0.03406 0.000001000.00000 79 D33 0.05974 -0.07428 0.000001000.00000 80 D34 -0.07051 -0.01941 0.000001000.00000 81 D35 0.24245 0.10594 0.000001000.00000 82 D36 0.11220 0.16081 0.000001000.00000 83 D37 0.00299 0.12464 0.000001000.00000 84 D38 -0.07316 0.00649 0.000001000.00000 85 D39 -0.09428 0.20514 0.000001000.00000 86 D40 0.12828 0.06635 0.000001000.00000 87 D41 0.05212 -0.05179 0.000001000.00000 88 D42 0.03101 0.14685 0.000001000.00000 RFO step: Lambda0=1.261915185D-03 Lambda=-1.28508654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.04630798 RMS(Int)= 0.00333866 Iteration 2 RMS(Cart)= 0.00317693 RMS(Int)= 0.00142592 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00142591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142591 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57955 0.00234 0.00000 0.02310 0.02307 2.60262 R2 4.50089 -0.00291 0.00000 -0.21465 -0.21482 4.28607 R3 2.02379 0.00056 0.00000 -0.00066 -0.00066 2.02313 R4 2.02680 0.00028 0.00000 -0.00059 -0.00059 2.02622 R5 2.61287 -0.00501 0.00000 -0.02239 -0.02236 2.59051 R6 2.03681 -0.00147 0.00000 -0.00226 -0.00226 2.03455 R7 4.50799 -0.01142 0.00000 -0.06440 -0.06422 4.44377 R8 2.02508 0.00019 0.00000 0.00036 0.00036 2.02543 R9 2.02872 -0.00010 0.00000 -0.00075 -0.00075 2.02797 R10 2.61287 -0.00501 0.00000 -0.02239 -0.02236 2.59051 R11 2.02872 -0.00010 0.00000 -0.00075 -0.00075 2.02797 R12 2.02508 0.00019 0.00000 0.00036 0.00036 2.02543 R13 2.57955 0.00234 0.00000 0.02310 0.02307 2.60262 R14 2.03681 -0.00147 0.00000 -0.00226 -0.00226 2.03455 R15 2.02680 0.00028 0.00000 -0.00059 -0.00059 2.02622 R16 2.02379 0.00056 0.00000 -0.00066 -0.00066 2.02313 A1 1.69340 0.00125 0.00000 0.05002 0.04962 1.74302 A2 2.10578 0.00007 0.00000 -0.00671 -0.01421 2.09157 A3 2.11829 -0.00073 0.00000 -0.01829 -0.01956 2.09873 A4 1.60084 0.00520 0.00000 0.11600 0.11586 1.71671 A5 1.61835 -0.00281 0.00000 -0.03211 -0.03142 1.58694 A6 2.03542 -0.00018 0.00000 -0.00602 -0.00760 2.02782 A7 2.15620 -0.00046 0.00000 -0.00861 -0.00862 2.14758 A8 2.04885 0.00018 0.00000 0.00460 0.00465 2.05350 A9 2.04552 0.00002 0.00000 0.00219 0.00211 2.04763 A10 1.69047 0.00321 0.00000 0.02252 0.02255 1.71301 A11 2.10747 -0.00034 0.00000 -0.00124 -0.00125 2.10622 A12 2.09469 -0.00029 0.00000 0.00125 0.00132 2.09601 A13 1.72026 0.00056 0.00000 -0.00600 -0.00622 1.71404 A14 1.58962 -0.00186 0.00000 -0.01242 -0.01227 1.57735 A15 2.03281 -0.00006 0.00000 -0.00168 -0.00175 2.03106 A16 1.69047 0.00321 0.00000 0.02252 0.02255 1.71301 A17 1.58962 -0.00186 0.00000 -0.01242 -0.01227 1.57735 A18 1.72026 0.00056 0.00000 -0.00600 -0.00622 1.71404 A19 2.09469 -0.00029 0.00000 0.00125 0.00132 2.09601 A20 2.10747 -0.00034 0.00000 -0.00124 -0.00125 2.10622 A21 2.03281 -0.00006 0.00000 -0.00168 -0.00175 2.03106 A22 2.15620 -0.00046 0.00000 -0.00861 -0.00862 2.14758 A23 2.04552 0.00002 0.00000 0.00219 0.00211 2.04763 A24 2.04885 0.00018 0.00000 0.00460 0.00465 2.05350 A25 1.69340 0.00125 0.00000 0.05002 0.04962 1.74302 A26 1.61835 -0.00281 0.00000 -0.03211 -0.03142 1.58694 A27 1.60084 0.00520 0.00000 0.11600 0.11586 1.71671 A28 2.11829 -0.00073 0.00000 -0.01829 -0.01956 2.09873 A29 2.10578 0.00007 0.00000 -0.00671 -0.01421 2.09157 A30 2.03542 -0.00018 0.00000 -0.00602 -0.00760 2.02782 D1 -1.34282 0.00471 0.00000 0.06081 0.06082 -1.28200 D2 1.51903 0.00366 0.00000 0.05363 0.05364 1.57267 D3 -3.02204 -0.00218 0.00000 -0.10501 -0.10405 -3.12609 D4 -0.16019 -0.00323 0.00000 -0.11219 -0.11123 -0.27142 D5 0.35958 0.00201 0.00000 0.05045 0.04991 0.40949 D6 -3.06175 0.00096 0.00000 0.04327 0.04273 -3.01903 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13051 -0.00107 0.00000 -0.01755 -0.01965 2.11086 D9 -2.11486 -0.00106 0.00000 -0.01750 -0.02164 -2.13650 D10 2.11486 0.00106 0.00000 0.01750 0.02164 2.13650 D11 -2.03781 -0.00001 0.00000 -0.00005 0.00199 -2.03582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.13051 0.00107 0.00000 0.01755 0.01965 -2.11086 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03781 0.00001 0.00000 0.00005 -0.00199 2.03582 D16 1.34128 -0.00369 0.00000 -0.07517 -0.07485 1.26643 D17 -3.12250 -0.00104 0.00000 -0.06818 -0.06807 3.09261 D18 -0.32101 -0.00337 0.00000 -0.07420 -0.07411 -0.39512 D19 -1.52106 -0.00266 0.00000 -0.06837 -0.06807 -1.58914 D20 0.29834 -0.00001 0.00000 -0.06138 -0.06130 0.23704 D21 3.09983 -0.00234 0.00000 -0.06739 -0.06734 3.03250 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10159 0.00027 0.00000 -0.00148 -0.00145 -2.10303 D24 2.13990 0.00061 0.00000 0.00303 0.00299 2.14289 D25 -2.13990 -0.00061 0.00000 -0.00303 -0.00299 -2.14289 D26 2.04170 -0.00033 0.00000 -0.00451 -0.00443 2.03727 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10159 -0.00027 0.00000 0.00148 0.00145 2.10303 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.04170 0.00033 0.00000 0.00451 0.00443 -2.03727 D31 -1.34128 0.00369 0.00000 0.07517 0.07485 -1.26643 D32 1.52106 0.00266 0.00000 0.06837 0.06807 1.58914 D33 0.32101 0.00337 0.00000 0.07420 0.07411 0.39512 D34 -3.09983 0.00234 0.00000 0.06739 0.06734 -3.03250 D35 3.12250 0.00104 0.00000 0.06818 0.06807 -3.09261 D36 -0.29834 0.00001 0.00000 0.06138 0.06130 -0.23704 D37 1.34282 -0.00471 0.00000 -0.06081 -0.06082 1.28200 D38 -0.35958 -0.00201 0.00000 -0.05045 -0.04991 -0.40949 D39 3.02204 0.00218 0.00000 0.10501 0.10405 3.12609 D40 -1.51903 -0.00366 0.00000 -0.05363 -0.05364 -1.57267 D41 3.06175 -0.00096 0.00000 -0.04327 -0.04273 3.01903 D42 0.16019 0.00323 0.00000 0.11219 0.11123 0.27142 Item Value Threshold Converged? Maximum Force 0.011417 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.131966 0.001800 NO RMS Displacement 0.046121 0.001200 NO Predicted change in Energy=-6.499396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951024 2.208330 1.482131 2 6 0 -0.589499 0.914914 1.787394 3 6 0 -0.765218 -0.134269 0.922793 4 6 0 0.934173 0.408235 -0.609363 5 6 0 1.390721 1.547069 0.002044 6 6 0 0.688059 2.731582 0.004348 7 1 0 -0.777192 2.991454 2.191123 8 1 0 0.083077 0.766049 2.614817 9 1 0 2.189624 1.438532 0.715572 10 1 0 -0.038973 2.929806 -0.758413 11 1 0 1.086866 3.586526 0.510504 12 1 0 -1.703069 2.398569 0.741922 13 1 0 -0.429172 -1.118520 1.181845 14 1 0 -1.498910 -0.071140 0.142173 15 1 0 0.210653 0.474612 -1.399154 16 1 0 1.491363 -0.505419 -0.549692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377248 0.000000 3 C 2.415606 1.370838 0.000000 4 C 3.341954 2.884917 2.351541 0.000000 5 C 2.848103 2.740140 2.884917 1.370838 0.000000 6 C 2.268089 2.848103 3.341954 2.415606 1.377248 7 H 1.070594 2.123734 3.373270 4.176663 3.402670 8 H 2.105354 1.076637 2.095977 3.353764 3.024319 9 H 3.323232 3.024319 3.353764 2.095977 1.076637 10 H 2.524362 3.293024 3.569656 2.706944 2.129385 11 H 2.645086 3.402670 4.176663 3.373270 2.123734 12 H 1.072228 2.129385 2.706944 3.569656 3.293024 13 H 3.380892 2.127733 1.071814 2.719949 3.436467 14 H 2.700306 2.122753 1.073153 2.591235 3.314846 15 H 3.557679 3.314846 2.591235 1.073153 2.122753 16 H 4.178276 3.436467 2.719949 1.071814 2.127733 6 7 8 9 10 6 C 0.000000 7 H 2.645086 0.000000 8 H 3.323232 2.423222 0.000000 9 H 2.105354 3.659347 2.914945 0.000000 10 H 1.072228 3.041141 4.009417 3.059930 0.000000 11 H 1.070594 2.579400 3.659347 2.423222 1.819051 12 H 2.524362 1.819051 3.059930 4.009417 2.302702 13 H 4.178276 4.246369 2.422273 3.689718 4.506196 14 H 3.557679 3.754805 3.052464 4.026559 3.456610 15 H 2.700306 4.494489 4.026559 3.052464 2.549675 16 H 3.380892 4.988640 3.689718 2.422273 3.766465 11 12 13 14 15 11 H 0.000000 12 H 3.041141 0.000000 13 H 4.988640 3.766465 0.000000 14 H 4.494489 2.549675 1.822707 0.000000 15 H 3.754805 3.456610 3.099839 2.365616 0.000000 16 H 4.246369 4.506196 2.657549 3.099839 1.822707 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718313 0.988817 -1.134045 2 6 0 -0.383065 0.196309 -1.370070 3 6 0 -0.383065 -1.160689 -1.175770 4 6 0 -0.383065 -1.160689 1.175770 5 6 0 -0.383065 0.196309 1.370070 6 6 0 0.718313 0.988817 1.134045 7 1 0 0.656884 2.046253 -1.289700 8 1 0 -1.339446 0.682975 -1.457473 9 1 0 -1.339446 0.682975 1.457473 10 1 0 1.702825 0.564424 1.151351 11 1 0 0.656884 2.046253 1.289700 12 1 0 1.702825 0.564424 -1.151351 13 1 0 -1.274985 -1.735017 -1.328775 14 1 0 0.541625 -1.705260 -1.182808 15 1 0 0.541625 -1.705260 1.182808 16 1 0 -1.274985 -1.735017 1.328775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5004376 3.5254451 2.2919455 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2588808156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.41D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000805 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598368449 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015163150 0.007683300 -0.010812081 2 6 -0.006710758 -0.010899614 0.000474208 3 6 0.006509884 0.005709648 -0.000326244 4 6 -0.002500811 0.002833121 0.007797722 5 6 0.004379651 -0.007359170 -0.009524810 6 6 -0.013418760 -0.001441038 0.014957125 7 1 -0.001566872 0.001626777 0.000990217 8 1 -0.001985843 0.000305710 0.000995481 9 1 0.000923911 0.001234605 -0.001627929 10 1 0.001540935 0.000712433 -0.002268168 11 1 0.000459806 0.002273763 -0.000837019 12 1 -0.002442116 -0.000559095 0.001322917 13 1 -0.000342688 -0.000514643 -0.000228880 14 1 0.000059687 -0.000579707 -0.000245437 15 1 -0.000040490 -0.000611687 -0.000155118 16 1 -0.000028685 -0.000414402 -0.000511983 ------------------------------------------------------------------- Cartesian Forces: Max 0.015163150 RMS 0.005263761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009396683 RMS 0.001873995 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05021 0.00578 0.01376 0.01553 0.01934 Eigenvalues --- 0.02417 0.03774 0.05094 0.05534 0.05801 Eigenvalues --- 0.05874 0.06171 0.06399 0.06932 0.07975 Eigenvalues --- 0.08050 0.08140 0.08155 0.08476 0.08793 Eigenvalues --- 0.09070 0.14234 0.14715 0.15368 0.15601 Eigenvalues --- 0.18724 0.19211 0.25116 0.34417 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34453 Eigenvalues --- 0.34598 0.35304 0.38709 0.40681 0.40926 Eigenvalues --- 0.45255 0.468541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D20 1 0.69101 -0.39358 -0.21157 0.21157 -0.16623 D36 D4 D42 A16 A10 1 0.16623 -0.16136 0.16136 -0.12455 -0.12455 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03805 0.08955 0.00375 -0.05021 2 R2 -0.58427 -0.39358 0.00000 0.00578 3 R3 0.00014 -0.01119 -0.01313 0.01376 4 R4 -0.00058 -0.00237 0.00000 0.01553 5 R5 -0.05309 -0.06414 0.00000 0.01934 6 R6 -0.00241 0.00919 -0.00144 0.02417 7 R7 0.53826 0.69101 0.00000 0.03774 8 R8 -0.00714 -0.00094 0.00000 0.05094 9 R9 -0.00593 0.00014 0.00204 0.05534 10 R10 -0.05309 -0.06414 0.00104 0.05801 11 R11 -0.00593 0.00014 0.00000 0.05874 12 R12 -0.00714 -0.00094 0.00000 0.06171 13 R13 0.03805 0.08955 -0.00025 0.06399 14 R14 -0.00241 0.00919 0.00000 0.06932 15 R15 -0.00058 -0.00237 0.00000 0.07975 16 R16 0.00014 -0.01119 -0.00040 0.08050 17 A1 0.13414 0.07741 -0.00019 0.08140 18 A2 -0.01612 -0.04328 0.00000 0.08155 19 A3 0.01120 -0.02462 0.00190 0.08476 20 A4 -0.14224 0.06522 0.00000 0.08793 21 A5 -0.00412 0.06501 -0.00119 0.09070 22 A6 0.00796 -0.01113 0.00461 0.14234 23 A7 -0.00662 0.00311 0.00000 0.14715 24 A8 -0.03034 -0.00786 0.00000 0.15368 25 A9 0.00560 0.01647 0.00333 0.15601 26 A10 -0.07927 -0.12455 0.00000 0.18724 27 A11 0.02535 0.01875 -0.00133 0.19211 28 A12 0.01891 0.02857 -0.00012 0.25116 29 A13 -0.07563 -0.03134 0.00102 0.34417 30 A14 0.00037 0.01046 0.00000 0.34436 31 A15 0.00826 0.00295 0.00000 0.34436 32 A16 -0.07927 -0.12455 -0.00016 0.34440 33 A17 0.00037 0.01046 0.00000 0.34441 34 A18 -0.07563 -0.03134 0.00000 0.34441 35 A19 0.01891 0.02857 -0.00010 0.34453 36 A20 0.02535 0.01875 0.00000 0.34598 37 A21 0.00826 0.00295 -0.00290 0.35304 38 A22 -0.00662 0.00311 0.00000 0.38709 39 A23 0.00560 0.01647 0.00000 0.40681 40 A24 -0.03034 -0.00786 -0.00445 0.40926 41 A25 0.13414 0.07741 0.00576 0.45255 42 A26 -0.00412 0.06501 -0.00366 0.46854 43 A27 -0.14224 0.06522 0.000001000.00000 44 A28 0.01120 -0.02462 0.000001000.00000 45 A29 -0.01612 -0.04328 0.000001000.00000 46 A30 0.00796 -0.01113 0.000001000.00000 47 D1 -0.00364 -0.09804 0.000001000.00000 48 D2 -0.13049 -0.04783 0.000001000.00000 49 D3 0.08644 -0.21157 0.000001000.00000 50 D4 -0.04041 -0.16136 0.000001000.00000 51 D5 0.07587 0.01994 0.000001000.00000 52 D6 -0.05098 0.07015 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02709 -0.00183 0.000001000.00000 55 D9 0.02140 0.00407 0.000001000.00000 56 D10 -0.02140 -0.00407 0.000001000.00000 57 D11 0.00569 -0.00591 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02709 0.00183 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00569 0.00591 0.000001000.00000 62 D16 -0.10697 -0.00690 0.000001000.00000 63 D17 -0.24172 -0.11990 0.000001000.00000 64 D18 -0.06396 0.04932 0.000001000.00000 65 D19 0.02499 -0.05323 0.000001000.00000 66 D20 -0.10977 -0.16623 0.000001000.00000 67 D21 0.06800 0.00299 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01196 -0.01931 0.000001000.00000 70 D24 -0.01435 -0.02152 0.000001000.00000 71 D25 0.01435 0.02152 0.000001000.00000 72 D26 0.00239 0.00221 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01196 0.01931 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00239 -0.00221 0.000001000.00000 77 D31 0.10697 0.00690 0.000001000.00000 78 D32 -0.02499 0.05323 0.000001000.00000 79 D33 0.06396 -0.04932 0.000001000.00000 80 D34 -0.06799 -0.00299 0.000001000.00000 81 D35 0.24172 0.11990 0.000001000.00000 82 D36 0.10977 0.16623 0.000001000.00000 83 D37 0.00364 0.09804 0.000001000.00000 84 D38 -0.07587 -0.01994 0.000001000.00000 85 D39 -0.08644 0.21157 0.000001000.00000 86 D40 0.13049 0.04783 0.000001000.00000 87 D41 0.05098 -0.07015 0.000001000.00000 88 D42 0.04041 0.16136 0.000001000.00000 RFO step: Lambda0=2.780554873D-04 Lambda=-8.37763767D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.04489752 RMS(Int)= 0.00163910 Iteration 2 RMS(Cart)= 0.00186752 RMS(Int)= 0.00069591 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00069590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069590 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60262 0.00556 0.00000 0.01931 0.01931 2.62193 R2 4.28607 -0.00940 0.00000 -0.16541 -0.16544 4.12062 R3 2.02313 0.00159 0.00000 0.00052 0.00052 2.02365 R4 2.02622 0.00070 0.00000 0.00300 0.00300 2.02922 R5 2.59051 -0.00420 0.00000 -0.01386 -0.01386 2.57665 R6 2.03455 -0.00052 0.00000 -0.00389 -0.00389 2.03066 R7 4.44377 -0.00262 0.00000 -0.19940 -0.19937 4.24440 R8 2.02543 0.00031 0.00000 0.00146 0.00146 2.02689 R9 2.02797 0.00010 0.00000 0.00008 0.00008 2.02804 R10 2.59051 -0.00420 0.00000 -0.01386 -0.01386 2.57665 R11 2.02797 0.00010 0.00000 0.00008 0.00008 2.02804 R12 2.02543 0.00031 0.00000 0.00146 0.00146 2.02689 R13 2.60262 0.00556 0.00000 0.01931 0.01931 2.62193 R14 2.03455 -0.00052 0.00000 -0.00389 -0.00389 2.03066 R15 2.02622 0.00070 0.00000 0.00300 0.00300 2.02922 R16 2.02313 0.00159 0.00000 0.00052 0.00052 2.02365 A1 1.74302 0.00183 0.00000 0.03975 0.03906 1.78208 A2 2.09157 0.00046 0.00000 0.01112 0.00775 2.09933 A3 2.09873 -0.00110 0.00000 -0.02755 -0.02813 2.07060 A4 1.71671 0.00112 0.00000 0.06157 0.06055 1.77726 A5 1.58694 -0.00036 0.00000 -0.01222 -0.01148 1.57546 A6 2.02782 -0.00040 0.00000 -0.01886 -0.01966 2.00816 A7 2.14758 -0.00033 0.00000 -0.00839 -0.00852 2.13906 A8 2.05350 -0.00062 0.00000 -0.00108 -0.00123 2.05227 A9 2.04763 0.00066 0.00000 0.00191 0.00176 2.04938 A10 1.71301 0.00111 0.00000 0.04843 0.04832 1.76133 A11 2.10622 -0.00003 0.00000 -0.00162 -0.00276 2.10346 A12 2.09601 0.00019 0.00000 -0.00367 -0.00348 2.09253 A13 1.71404 0.00107 0.00000 0.01797 0.01768 1.73172 A14 1.57735 -0.00192 0.00000 -0.02831 -0.02817 1.54918 A15 2.03106 -0.00028 0.00000 -0.00838 -0.00839 2.02267 A16 1.71301 0.00111 0.00000 0.04843 0.04832 1.76133 A17 1.57735 -0.00192 0.00000 -0.02831 -0.02817 1.54918 A18 1.71404 0.00107 0.00000 0.01797 0.01768 1.73172 A19 2.09601 0.00019 0.00000 -0.00367 -0.00348 2.09253 A20 2.10622 -0.00003 0.00000 -0.00162 -0.00276 2.10346 A21 2.03106 -0.00028 0.00000 -0.00838 -0.00839 2.02267 A22 2.14758 -0.00033 0.00000 -0.00839 -0.00852 2.13906 A23 2.04763 0.00066 0.00000 0.00191 0.00176 2.04938 A24 2.05350 -0.00062 0.00000 -0.00108 -0.00123 2.05227 A25 1.74302 0.00183 0.00000 0.03975 0.03906 1.78208 A26 1.58694 -0.00036 0.00000 -0.01222 -0.01148 1.57546 A27 1.71671 0.00112 0.00000 0.06157 0.06055 1.77726 A28 2.09873 -0.00110 0.00000 -0.02755 -0.02813 2.07060 A29 2.09157 0.00046 0.00000 0.01112 0.00775 2.09933 A30 2.02782 -0.00040 0.00000 -0.01886 -0.01966 2.00816 D1 -1.28200 0.00261 0.00000 0.08644 0.08673 -1.19527 D2 1.57267 0.00151 0.00000 0.05607 0.05640 1.62907 D3 -3.12609 -0.00007 0.00000 -0.01700 -0.01688 3.14022 D4 -0.27142 -0.00117 0.00000 -0.04737 -0.04721 -0.31863 D5 0.40949 0.00303 0.00000 0.08939 0.08889 0.49838 D6 -3.01903 0.00193 0.00000 0.05902 0.05856 -2.96046 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.11086 -0.00097 0.00000 -0.02587 -0.02664 2.08421 D9 -2.13650 -0.00134 0.00000 -0.04147 -0.04305 -2.17956 D10 2.13650 0.00134 0.00000 0.04147 0.04305 2.17956 D11 -2.03582 0.00037 0.00000 0.01559 0.01641 -2.01942 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.11086 0.00097 0.00000 0.02587 0.02664 -2.08421 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03582 -0.00037 0.00000 -0.01559 -0.01641 2.01942 D16 1.26643 -0.00297 0.00000 -0.08170 -0.08172 1.18471 D17 3.09261 -0.00097 0.00000 -0.02909 -0.02913 3.06348 D18 -0.39512 -0.00142 0.00000 -0.07659 -0.07655 -0.47167 D19 -1.58914 -0.00168 0.00000 -0.05097 -0.05098 -1.64012 D20 0.23704 0.00031 0.00000 0.00164 0.00161 0.23865 D21 3.03250 -0.00013 0.00000 -0.04586 -0.04582 2.98668 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10303 0.00003 0.00000 0.00409 0.00457 -2.09846 D24 2.14289 0.00054 0.00000 0.01581 0.01659 2.15948 D25 -2.14289 -0.00054 0.00000 -0.01581 -0.01659 -2.15948 D26 2.03727 -0.00052 0.00000 -0.01172 -0.01202 2.02524 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10303 -0.00003 0.00000 -0.00409 -0.00457 2.09846 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03727 0.00052 0.00000 0.01172 0.01202 -2.02524 D31 -1.26643 0.00297 0.00000 0.08170 0.08172 -1.18471 D32 1.58914 0.00168 0.00000 0.05097 0.05098 1.64012 D33 0.39512 0.00142 0.00000 0.07659 0.07655 0.47167 D34 -3.03250 0.00013 0.00000 0.04586 0.04582 -2.98668 D35 -3.09261 0.00097 0.00000 0.02909 0.02913 -3.06348 D36 -0.23704 -0.00031 0.00000 -0.00164 -0.00161 -0.23865 D37 1.28200 -0.00261 0.00000 -0.08644 -0.08673 1.19527 D38 -0.40949 -0.00303 0.00000 -0.08939 -0.08889 -0.49838 D39 3.12609 0.00007 0.00000 0.01700 0.01688 -3.14022 D40 -1.57267 -0.00151 0.00000 -0.05607 -0.05640 -1.62907 D41 3.01903 -0.00193 0.00000 -0.05902 -0.05856 2.96046 D42 0.27142 0.00117 0.00000 0.04737 0.04721 0.31863 Item Value Threshold Converged? Maximum Force 0.009397 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.132480 0.001800 NO RMS Displacement 0.044666 0.001200 NO Predicted change in Energy=-4.442980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910121 2.219980 1.464439 2 6 0 -0.601452 0.906642 1.788360 3 6 0 -0.722053 -0.117049 0.895805 4 6 0 0.901095 0.401116 -0.567612 5 6 0 1.394921 1.543953 -0.011553 6 6 0 0.665693 2.723035 0.043699 7 1 0 -0.803049 2.995766 2.194814 8 1 0 0.012971 0.738800 2.653827 9 1 0 2.238566 1.449288 0.647249 10 1 0 -0.070917 2.908610 -0.715282 11 1 0 1.090055 3.600110 0.488008 12 1 0 -1.653962 2.403247 0.711978 13 1 0 -0.407059 -1.108250 1.157985 14 1 0 -1.433658 -0.047798 0.095448 15 1 0 0.155964 0.459665 -1.337741 16 1 0 1.464485 -0.510788 -0.529382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387465 0.000000 3 C 2.412555 1.363504 0.000000 4 C 3.273835 2.839684 2.246039 0.000000 5 C 2.819359 2.762492 2.839684 1.363504 0.000000 6 C 2.180540 2.819359 3.273835 2.412555 1.387465 7 H 1.070867 2.137823 3.373959 4.155395 3.436115 8 H 2.112022 1.074578 2.088870 3.358639 3.108425 9 H 3.343052 3.108425 3.358639 2.088870 1.074578 10 H 2.435089 3.249242 3.489154 2.693351 2.122782 11 H 2.618947 3.436115 4.155395 3.373959 2.137823 12 H 1.073817 2.122782 2.693351 3.489154 3.249242 13 H 3.379956 2.120130 1.072585 2.639533 3.413083 14 H 2.700193 2.114113 1.073195 2.468246 3.247457 15 H 3.476703 3.247457 2.468246 1.073195 2.114113 16 H 4.131727 3.413083 2.639533 1.072585 2.120130 6 7 8 9 10 6 C 0.000000 7 H 2.618947 0.000000 8 H 3.343052 2.443455 0.000000 9 H 2.112022 3.746729 3.079678 0.000000 10 H 1.073817 3.002045 4.008242 3.052839 0.000000 11 H 1.070867 2.619592 3.746729 2.443455 1.809402 12 H 2.435089 1.809402 3.052839 4.008242 2.190547 13 H 4.131727 4.251443 2.413620 3.714994 4.444917 14 H 3.476703 3.750771 3.042494 4.003870 3.354802 15 H 2.700193 4.453141 4.003870 3.042494 2.536979 16 H 3.379956 4.985868 3.714994 2.413620 3.752906 11 12 13 14 15 11 H 0.000000 12 H 3.002045 0.000000 13 H 4.985868 3.752906 0.000000 14 H 4.453141 2.536979 1.818639 0.000000 15 H 3.750771 3.354802 3.000667 2.199647 0.000000 16 H 4.251443 4.444917 2.589758 3.000667 1.818639 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180707 1.209835 -1.090270 2 6 0 -0.420535 -0.006266 -1.381246 3 6 0 0.180707 -1.202498 -1.123020 4 6 0 0.180707 -1.202498 1.123020 5 6 0 -0.420535 -0.006266 1.381246 6 6 0 0.180707 1.209835 1.090270 7 1 0 -0.324436 2.128200 -1.309796 8 1 0 -1.483337 -0.010609 -1.539839 9 1 0 -1.483337 -0.010609 1.539839 10 1 0 1.252932 1.268069 1.095274 11 1 0 -0.324436 2.128200 1.309796 12 1 0 1.252932 1.268069 -1.095274 13 1 0 -0.342024 -2.123180 -1.294879 14 1 0 1.251594 -1.268906 -1.099823 15 1 0 1.251594 -1.268906 1.099823 16 1 0 -0.342024 -2.123180 1.294879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5306466 3.6603639 2.3441153 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9501691667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972200 0.000000 0.000000 -0.234151 Ang= -27.08 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602135218 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010651231 0.003589134 -0.012511908 2 6 -0.003839032 -0.001545310 0.004257349 3 6 -0.001313248 -0.001248331 0.000091193 4 6 0.000560575 -0.000650142 -0.001598230 5 6 0.004695366 0.001179166 -0.003437191 6 6 -0.013453535 -0.004105944 0.009220742 7 1 0.000840391 0.001033745 0.001370821 8 1 -0.000012312 0.000428465 0.001680902 9 1 0.001440617 0.000892291 0.000370953 10 1 0.002293010 0.001346502 -0.002175477 11 1 0.000908830 0.001055593 0.001309118 12 1 -0.002599726 -0.000215429 0.002235772 13 1 -0.000557115 -0.000383776 -0.000109665 14 1 -0.000418996 -0.000780221 0.000505084 15 1 0.000754455 -0.000405615 -0.000552889 16 1 0.000049489 -0.000190127 -0.000656574 ------------------------------------------------------------------- Cartesian Forces: Max 0.013453535 RMS 0.003771587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008927179 RMS 0.001515596 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04773 0.00581 0.01464 0.01805 0.01946 Eigenvalues --- 0.02432 0.03871 0.05132 0.05310 0.06019 Eigenvalues --- 0.06151 0.06308 0.06579 0.06665 0.07864 Eigenvalues --- 0.07977 0.08188 0.08257 0.08629 0.08764 Eigenvalues --- 0.09413 0.14173 0.15241 0.15386 0.15483 Eigenvalues --- 0.19043 0.19107 0.24934 0.34417 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34453 Eigenvalues --- 0.34598 0.35301 0.38611 0.40662 0.40861 Eigenvalues --- 0.45188 0.471191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.58461 -0.48119 -0.22216 0.22216 -0.18556 D42 D20 D36 D17 D35 1 0.18556 -0.16881 0.16881 -0.13632 0.13632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03866 0.09652 0.00898 -0.04773 2 R2 -0.59852 -0.48119 0.00000 0.00581 3 R3 0.00021 -0.01219 0.00000 0.01464 4 R4 -0.00031 -0.00132 -0.00450 0.01805 5 R5 -0.05288 -0.06890 0.00000 0.01946 6 R6 -0.00272 0.00767 -0.00057 0.02432 7 R7 0.52247 0.58461 0.00000 0.03871 8 R8 -0.00699 -0.00041 0.00000 0.05132 9 R9 -0.00590 0.00008 0.00087 0.05310 10 R10 -0.05288 -0.06890 0.00263 0.06019 11 R11 -0.00590 0.00008 0.00000 0.06151 12 R12 -0.00699 -0.00041 0.00000 0.06308 13 R13 0.03866 0.09652 0.00352 0.06579 14 R14 -0.00272 0.00767 0.00000 0.06665 15 R15 -0.00031 -0.00132 0.00000 0.07864 16 R16 0.00021 -0.01219 -0.00104 0.07977 17 A1 0.13634 0.09803 0.00112 0.08188 18 A2 -0.02122 -0.04732 0.00000 0.08257 19 A3 0.01102 -0.04633 0.00099 0.08629 20 A4 -0.13438 0.09899 0.00000 0.08764 21 A5 -0.00262 0.05924 -0.00075 0.09413 22 A6 0.00958 -0.03090 0.00345 0.14173 23 A7 -0.00538 -0.00123 0.00000 0.15241 24 A8 -0.03387 -0.00667 0.00000 0.15386 25 A9 0.00358 0.01714 0.00288 0.15483 26 A10 -0.07623 -0.09814 0.00000 0.19043 27 A11 0.03011 0.02059 -0.00045 0.19107 28 A12 0.02057 0.02742 -0.00138 0.24934 29 A13 -0.07387 -0.02329 0.00028 0.34417 30 A14 -0.00184 -0.00119 0.00000 0.34436 31 A15 0.00795 0.00000 0.00000 0.34436 32 A16 -0.07623 -0.09814 -0.00034 0.34441 33 A17 -0.00184 -0.00119 0.00000 0.34441 34 A18 -0.07387 -0.02329 0.00000 0.34441 35 A19 0.02057 0.02742 -0.00013 0.34453 36 A20 0.03011 0.02059 0.00000 0.34598 37 A21 0.00795 0.00000 -0.00048 0.35301 38 A22 -0.00538 -0.00123 0.00000 0.38611 39 A23 0.00358 0.01714 0.00000 0.40662 40 A24 -0.03387 -0.00667 -0.00039 0.40861 41 A25 0.13634 0.09803 0.00344 0.45188 42 A26 -0.00262 0.05924 0.00649 0.47119 43 A27 -0.13438 0.09899 0.000001000.00000 44 A28 0.01102 -0.04633 0.000001000.00000 45 A29 -0.02122 -0.04732 0.000001000.00000 46 A30 0.00958 -0.03090 0.000001000.00000 47 D1 0.00488 -0.05072 0.000001000.00000 48 D2 -0.12417 -0.01412 0.000001000.00000 49 D3 0.08502 -0.22216 0.000001000.00000 50 D4 -0.04404 -0.18556 0.000001000.00000 51 D5 0.08356 0.06223 0.000001000.00000 52 D6 -0.04550 0.09883 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02792 -0.02062 0.000001000.00000 55 D9 0.02290 -0.02797 0.000001000.00000 56 D10 -0.02290 0.02797 0.000001000.00000 57 D11 0.00502 0.00735 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02792 0.02062 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00502 -0.00735 0.000001000.00000 62 D16 -0.11285 -0.04910 0.000001000.00000 63 D17 -0.24340 -0.13632 0.000001000.00000 64 D18 -0.07043 0.00389 0.000001000.00000 65 D19 0.02240 -0.08158 0.000001000.00000 66 D20 -0.10815 -0.16881 0.000001000.00000 67 D21 0.06481 -0.02859 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01398 -0.01920 0.000001000.00000 70 D24 -0.01765 -0.01771 0.000001000.00000 71 D25 0.01765 0.01771 0.000001000.00000 72 D26 0.00368 -0.00149 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01398 0.01920 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00368 0.00149 0.000001000.00000 77 D31 0.11285 0.04910 0.000001000.00000 78 D32 -0.02240 0.08158 0.000001000.00000 79 D33 0.07043 -0.00389 0.000001000.00000 80 D34 -0.06481 0.02859 0.000001000.00000 81 D35 0.24340 0.13632 0.000001000.00000 82 D36 0.10815 0.16881 0.000001000.00000 83 D37 -0.00488 0.05072 0.000001000.00000 84 D38 -0.08356 -0.06223 0.000001000.00000 85 D39 -0.08502 0.22216 0.000001000.00000 86 D40 0.12417 0.01412 0.000001000.00000 87 D41 0.04550 -0.09883 0.000001000.00000 88 D42 0.04404 0.18556 0.000001000.00000 RFO step: Lambda0=1.634927423D-03 Lambda=-1.65772240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02218703 RMS(Int)= 0.00066183 Iteration 2 RMS(Cart)= 0.00053987 RMS(Int)= 0.00037608 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00037608 ClnCor: largest displacement from symmetrization is 1.91D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62193 0.00240 0.00000 -0.00802 -0.00802 2.61391 R2 4.12062 -0.00893 0.00000 0.01123 0.01126 4.13189 R3 2.02365 0.00177 0.00000 0.00308 0.00308 2.02673 R4 2.02922 0.00020 0.00000 0.00189 0.00189 2.03111 R5 2.57665 0.00266 0.00000 0.02031 0.02030 2.59695 R6 2.03066 0.00128 0.00000 0.00188 0.00188 2.03254 R7 4.24440 0.00512 0.00000 -0.17903 -0.17906 4.06534 R8 2.02689 0.00016 0.00000 0.00110 0.00110 2.02799 R9 2.02804 -0.00015 0.00000 -0.00055 -0.00055 2.02749 R10 2.57665 0.00266 0.00000 0.02031 0.02030 2.59695 R11 2.02804 -0.00015 0.00000 -0.00055 -0.00055 2.02749 R12 2.02689 0.00016 0.00000 0.00110 0.00110 2.02799 R13 2.62193 0.00240 0.00000 -0.00802 -0.00802 2.61391 R14 2.03066 0.00128 0.00000 0.00188 0.00188 2.03254 R15 2.02922 0.00020 0.00000 0.00189 0.00189 2.03111 R16 2.02365 0.00177 0.00000 0.00308 0.00308 2.02673 A1 1.78208 0.00202 0.00000 0.00625 0.00636 1.78844 A2 2.09933 -0.00077 0.00000 0.00471 0.00471 2.10404 A3 2.07060 -0.00032 0.00000 -0.00122 -0.00131 2.06929 A4 1.77726 -0.00107 0.00000 -0.01471 -0.01478 1.76248 A5 1.57546 0.00142 0.00000 0.01368 0.01367 1.58913 A6 2.00816 -0.00003 0.00000 -0.00614 -0.00608 2.00208 A7 2.13906 -0.00126 0.00000 -0.01188 -0.01204 2.12702 A8 2.05227 -0.00028 0.00000 -0.00094 -0.00118 2.05108 A9 2.04938 0.00128 0.00000 0.00272 0.00248 2.05186 A10 1.76133 -0.00073 0.00000 0.04175 0.04170 1.80303 A11 2.10346 0.00014 0.00000 -0.00477 -0.00664 2.09681 A12 2.09253 0.00011 0.00000 -0.01137 -0.01220 2.08033 A13 1.73172 0.00106 0.00000 0.03185 0.03162 1.76334 A14 1.54918 0.00009 0.00000 0.00258 0.00287 1.55205 A15 2.02267 -0.00041 0.00000 -0.01384 -0.01460 2.00808 A16 1.76133 -0.00073 0.00000 0.04175 0.04170 1.80303 A17 1.54918 0.00009 0.00000 0.00258 0.00287 1.55205 A18 1.73172 0.00106 0.00000 0.03185 0.03162 1.76334 A19 2.09253 0.00011 0.00000 -0.01137 -0.01220 2.08033 A20 2.10346 0.00014 0.00000 -0.00477 -0.00664 2.09681 A21 2.02267 -0.00041 0.00000 -0.01384 -0.01460 2.00808 A22 2.13906 -0.00126 0.00000 -0.01188 -0.01204 2.12702 A23 2.04938 0.00128 0.00000 0.00272 0.00248 2.05186 A24 2.05227 -0.00028 0.00000 -0.00094 -0.00118 2.05108 A25 1.78208 0.00202 0.00000 0.00625 0.00636 1.78844 A26 1.57546 0.00142 0.00000 0.01368 0.01367 1.58913 A27 1.77726 -0.00107 0.00000 -0.01471 -0.01478 1.76248 A28 2.07060 -0.00032 0.00000 -0.00122 -0.00131 2.06929 A29 2.09933 -0.00077 0.00000 0.00471 0.00471 2.10404 A30 2.00816 -0.00003 0.00000 -0.00614 -0.00608 2.00208 D1 -1.19527 0.00002 0.00000 0.05256 0.05247 -1.14280 D2 1.62907 -0.00065 0.00000 0.01649 0.01648 1.64555 D3 3.14022 0.00027 0.00000 0.06427 0.06420 -3.07877 D4 -0.31863 -0.00040 0.00000 0.02820 0.02821 -0.29042 D5 0.49838 0.00276 0.00000 0.07189 0.07184 0.57023 D6 -2.96046 0.00209 0.00000 0.03581 0.03586 -2.92461 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08421 0.00028 0.00000 0.00294 0.00303 2.08724 D9 -2.17956 0.00047 0.00000 -0.00172 -0.00169 -2.18125 D10 2.17956 -0.00047 0.00000 0.00172 0.00169 2.18125 D11 -2.01942 -0.00019 0.00000 0.00466 0.00472 -2.01470 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08421 -0.00028 0.00000 -0.00294 -0.00303 -2.08724 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01942 0.00019 0.00000 -0.00466 -0.00472 2.01470 D16 1.18471 -0.00144 0.00000 -0.03447 -0.03452 1.15019 D17 3.06348 -0.00057 0.00000 0.03106 0.03080 3.09428 D18 -0.47167 -0.00113 0.00000 -0.05953 -0.05924 -0.53091 D19 -1.64012 -0.00050 0.00000 0.00217 0.00211 -1.63801 D20 0.23865 0.00036 0.00000 0.06770 0.06743 0.30608 D21 2.98668 -0.00020 0.00000 -0.02290 -0.02261 2.96408 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09846 -0.00006 0.00000 0.00743 0.00767 -2.09080 D24 2.15948 0.00027 0.00000 0.01927 0.01998 2.17945 D25 -2.15948 -0.00027 0.00000 -0.01927 -0.01998 -2.17945 D26 2.02524 -0.00034 0.00000 -0.01184 -0.01231 2.01293 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09846 0.00006 0.00000 -0.00743 -0.00767 2.09080 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02524 0.00034 0.00000 0.01184 0.01231 -2.01293 D31 -1.18471 0.00144 0.00000 0.03447 0.03452 -1.15019 D32 1.64012 0.00050 0.00000 -0.00217 -0.00211 1.63801 D33 0.47167 0.00113 0.00000 0.05953 0.05924 0.53091 D34 -2.98668 0.00020 0.00000 0.02290 0.02261 -2.96408 D35 -3.06348 0.00057 0.00000 -0.03106 -0.03080 -3.09428 D36 -0.23865 -0.00036 0.00000 -0.06770 -0.06743 -0.30608 D37 1.19527 -0.00002 0.00000 -0.05256 -0.05247 1.14280 D38 -0.49838 -0.00276 0.00000 -0.07189 -0.07184 -0.57023 D39 -3.14022 -0.00027 0.00000 -0.06427 -0.06420 3.07877 D40 -1.62907 0.00065 0.00000 -0.01649 -0.01648 -1.64555 D41 2.96046 -0.00209 0.00000 -0.03581 -0.03586 2.92461 D42 0.31863 0.00040 0.00000 -0.02820 -0.02821 0.29042 Item Value Threshold Converged? Maximum Force 0.008927 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.072928 0.001800 NO RMS Displacement 0.022190 0.001200 NO Predicted change in Energy=-2.511687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911399 2.215813 1.466121 2 6 0 -0.611159 0.905918 1.793742 3 6 0 -0.683462 -0.108125 0.869056 4 6 0 0.871211 0.388181 -0.532624 5 6 0 1.400662 1.548162 -0.020099 6 6 0 0.668723 2.720243 0.041497 7 1 0 -0.792801 2.999425 2.188714 8 1 0 -0.011571 0.737927 2.670744 9 1 0 2.255882 1.461776 0.626429 10 1 0 -0.058038 2.913201 -0.726502 11 1 0 1.082634 3.598129 0.497838 12 1 0 -1.666633 2.399682 0.723793 13 1 0 -0.402583 -1.107273 1.141998 14 1 0 -1.397249 -0.038772 0.071048 15 1 0 0.128356 0.448255 -1.304424 16 1 0 1.448904 -0.516214 -0.527287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383222 0.000000 3 C 2.410213 1.374247 0.000000 4 C 3.242363 2.806680 2.151286 0.000000 5 C 2.828469 2.783869 2.806680 1.374247 0.000000 6 C 2.186501 2.828469 3.242363 2.410213 1.383222 7 H 1.072500 2.138169 3.377917 4.122283 3.434575 8 H 2.108307 1.075574 2.100791 3.341137 3.145079 9 H 3.362338 3.145079 3.341137 2.100791 1.075574 10 H 2.454011 3.269061 3.473524 2.697558 2.118996 11 H 2.612382 3.434575 4.122283 3.377917 2.138169 12 H 1.074819 2.118996 2.697558 3.473524 3.269061 13 H 3.377403 2.126315 1.073167 2.581335 3.413722 14 H 2.695446 2.116141 1.072902 2.385921 3.217915 15 H 3.446922 3.217915 2.385921 1.072902 2.116141 16 H 4.124158 3.413722 2.581335 1.073167 2.126315 6 7 8 9 10 6 C 0.000000 7 H 2.612382 0.000000 8 H 3.362338 2.440707 0.000000 9 H 2.108307 3.754939 3.137599 0.000000 10 H 1.074819 3.007624 4.034261 3.048160 0.000000 11 H 1.072500 2.595144 3.754939 2.440707 1.808112 12 H 2.454011 1.808112 3.048160 4.034261 2.225901 13 H 4.124158 4.255920 2.427904 3.732728 4.446821 14 H 3.446922 3.752400 3.046602 3.988165 3.338221 15 H 2.695446 4.422558 3.988165 3.046602 2.538641 16 H 3.377403 4.976106 3.732728 2.427904 3.751193 11 12 13 14 15 11 H 0.000000 12 H 3.007624 0.000000 13 H 4.976106 3.751193 0.000000 14 H 4.422558 2.538641 1.810522 0.000000 15 H 3.752400 3.338221 2.947295 2.111064 0.000000 16 H 4.255920 4.446821 2.562004 2.947295 1.810522 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372046 1.162442 -1.093250 2 6 0 -0.372046 -0.188148 -1.391934 3 6 0 0.689771 -1.001204 -1.075643 4 6 0 0.689771 -1.001204 1.075643 5 6 0 -0.372046 -0.188148 1.391934 6 6 0 -0.372046 1.162442 1.093250 7 1 0 -1.234745 1.765980 -1.297572 8 1 0 -1.323268 -0.657994 -1.568799 9 1 0 -1.323268 -0.657994 1.568799 10 1 0 0.562439 1.693089 1.112951 11 1 0 -1.234745 1.765980 1.297572 12 1 0 0.562439 1.693089 -1.112951 13 1 0 0.642567 -2.053481 -1.281002 14 1 0 1.678928 -0.586133 -1.055532 15 1 0 1.678928 -0.586133 1.055532 16 1 0 0.642567 -2.053481 1.281002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416121 3.7110733 2.3636814 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4788423643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973966 0.000000 0.000000 -0.226696 Ang= -26.21 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602200134 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001862919 -0.002859062 -0.003653850 2 6 -0.001009736 0.007433332 0.003745509 3 6 0.001472769 -0.003120064 -0.004846132 4 6 -0.003588881 -0.004735919 -0.000282592 5 6 0.001093565 0.008104779 0.001849190 6 6 -0.002570479 -0.004274357 0.000343264 7 1 0.000756367 -0.000235180 0.001091397 8 1 -0.000176990 -0.000160749 0.000781579 9 1 0.000797506 0.000150344 -0.000097018 10 1 -0.000105136 0.000214918 0.000687815 11 1 0.001072545 -0.000134245 0.000806334 12 1 0.000580744 0.000433875 0.000069431 13 1 0.000118714 -0.000216221 0.000135429 14 1 -0.002878082 -0.001043940 0.002021446 15 1 0.002379825 0.000634567 -0.002719038 16 1 0.000194350 -0.000192076 0.000067236 ------------------------------------------------------------------- Cartesian Forces: Max 0.008104779 RMS 0.002476914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005491648 RMS 0.001248846 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 --- -0.04548 0.00580 0.01119 0.01419 0.01970 Eigenvalues --- 0.02462 0.03979 0.05149 0.05150 0.06045 Eigenvalues --- 0.06317 0.06373 0.06548 0.06555 0.07831 Eigenvalues --- 0.07995 0.08214 0.08296 0.08757 0.08866 Eigenvalues --- 0.09786 0.14210 0.15066 0.15352 0.15762 Eigenvalues --- 0.19166 0.19177 0.24847 0.34417 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34456 Eigenvalues --- 0.34598 0.35301 0.38578 0.40678 0.40856 Eigenvalues --- 0.45246 0.469771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.56549 -0.47450 -0.22356 0.22356 -0.18795 D42 D20 D36 D17 D35 1 0.18795 -0.16894 0.16894 -0.13725 0.13725 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03777 0.10854 0.00030 -0.04548 2 R2 -0.60729 -0.47450 0.00000 0.00580 3 R3 0.00011 -0.01293 -0.00280 0.01119 4 R4 -0.00047 0.00046 0.00000 0.01419 5 R5 -0.05152 -0.08958 0.00000 0.01970 6 R6 -0.00287 0.00590 0.00000 0.02462 7 R7 0.50633 0.56549 0.00000 0.03979 8 R8 -0.00733 -0.00184 0.00130 0.05149 9 R9 -0.00636 -0.00182 0.00000 0.05150 10 R10 -0.05152 -0.08958 0.00072 0.06045 11 R11 -0.00636 -0.00182 0.00000 0.06317 12 R12 -0.00733 -0.00184 0.00000 0.06373 13 R13 0.03777 0.10854 0.00000 0.06548 14 R14 -0.00287 0.00590 0.00377 0.06555 15 R15 -0.00047 0.00046 0.00000 0.07831 16 R16 0.00011 -0.01293 -0.00001 0.07995 17 A1 0.14068 0.09558 0.00152 0.08214 18 A2 -0.02128 -0.03787 0.00000 0.08296 19 A3 0.00929 -0.05636 0.00000 0.08757 20 A4 -0.12985 0.10273 -0.00293 0.08866 21 A5 -0.00680 0.06343 0.00106 0.09786 22 A6 0.00842 -0.03495 0.00099 0.14210 23 A7 -0.00464 -0.00137 0.00000 0.15066 24 A8 -0.03762 -0.00447 -0.00019 0.15352 25 A9 0.00120 0.01597 0.00000 0.15762 26 A10 -0.07033 -0.09180 -0.00138 0.19166 27 A11 0.03618 0.02980 0.00000 0.19177 28 A12 0.02409 0.03849 -0.00024 0.24847 29 A13 -0.07072 -0.02804 -0.00003 0.34417 30 A14 -0.00837 -0.04092 0.00000 0.34436 31 A15 0.01023 0.00763 0.00000 0.34436 32 A16 -0.07033 -0.09180 -0.00005 0.34441 33 A17 -0.00837 -0.04092 0.00000 0.34441 34 A18 -0.07072 -0.02804 0.00000 0.34441 35 A19 0.02409 0.03849 0.00084 0.34456 36 A20 0.03618 0.02980 0.00000 0.34598 37 A21 0.01023 0.00763 0.00064 0.35301 38 A22 -0.00464 -0.00137 0.00000 0.38578 39 A23 0.00120 0.01597 0.00000 0.40678 40 A24 -0.03762 -0.00447 0.00326 0.40856 41 A25 0.14068 0.09558 -0.00258 0.45246 42 A26 -0.00680 0.06343 0.00892 0.46977 43 A27 -0.12985 0.10273 0.000001000.00000 44 A28 0.00929 -0.05636 0.000001000.00000 45 A29 -0.02128 -0.03787 0.000001000.00000 46 A30 0.00842 -0.03495 0.000001000.00000 47 D1 0.01716 -0.04419 0.000001000.00000 48 D2 -0.11433 -0.00858 0.000001000.00000 49 D3 0.08850 -0.22356 0.000001000.00000 50 D4 -0.04298 -0.18795 0.000001000.00000 51 D5 0.09376 0.06912 0.000001000.00000 52 D6 -0.03773 0.10472 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02844 -0.02750 0.000001000.00000 55 D9 0.02093 -0.03757 0.000001000.00000 56 D10 -0.02093 0.03757 0.000001000.00000 57 D11 0.00752 0.01007 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02844 0.02750 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00752 -0.01007 0.000001000.00000 62 D16 -0.12424 -0.05073 0.000001000.00000 63 D17 -0.24577 -0.13725 0.000001000.00000 64 D18 -0.08017 0.04019 0.000001000.00000 65 D19 0.01477 -0.08242 0.000001000.00000 66 D20 -0.10676 -0.16894 0.000001000.00000 67 D21 0.05883 0.00850 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01471 -0.01864 0.000001000.00000 70 D24 -0.01837 -0.01596 0.000001000.00000 71 D25 0.01837 0.01596 0.000001000.00000 72 D26 0.00366 -0.00268 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01471 0.01864 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00366 0.00268 0.000001000.00000 77 D31 0.12424 0.05073 0.000001000.00000 78 D32 -0.01477 0.08242 0.000001000.00000 79 D33 0.08017 -0.04019 0.000001000.00000 80 D34 -0.05883 -0.00850 0.000001000.00000 81 D35 0.24577 0.13725 0.000001000.00000 82 D36 0.10676 0.16894 0.000001000.00000 83 D37 -0.01716 0.04419 0.000001000.00000 84 D38 -0.09376 -0.06912 0.000001000.00000 85 D39 -0.08850 0.22356 0.000001000.00000 86 D40 0.11433 0.00858 0.000001000.00000 87 D41 0.03773 -0.10472 0.000001000.00000 88 D42 0.04298 0.18795 0.000001000.00000 RFO step: Lambda0=2.038060085D-06 Lambda=-1.24526059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01645242 RMS(Int)= 0.00055199 Iteration 2 RMS(Cart)= 0.00044953 RMS(Int)= 0.00035380 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00035380 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 -0.00320 0.00000 -0.00478 -0.00477 2.60914 R2 4.13189 -0.00267 0.00000 -0.06322 -0.06317 4.06871 R3 2.02673 0.00065 0.00000 -0.00033 -0.00033 2.02640 R4 2.03111 -0.00038 0.00000 -0.00059 -0.00059 2.03053 R5 2.59695 0.00549 0.00000 0.01800 0.01799 2.61494 R6 2.03254 0.00056 0.00000 0.00233 0.00233 2.03488 R7 4.06534 0.00166 0.00000 -0.05247 -0.05251 4.01283 R8 2.02799 0.00027 0.00000 0.00173 0.00173 2.02972 R9 2.02749 0.00034 0.00000 0.00148 0.00148 2.02897 R10 2.59695 0.00549 0.00000 0.01800 0.01799 2.61494 R11 2.02749 0.00034 0.00000 0.00148 0.00148 2.02897 R12 2.02799 0.00027 0.00000 0.00173 0.00173 2.02972 R13 2.61391 -0.00320 0.00000 -0.00478 -0.00477 2.60914 R14 2.03254 0.00056 0.00000 0.00233 0.00233 2.03488 R15 2.03111 -0.00038 0.00000 -0.00059 -0.00059 2.03053 R16 2.02673 0.00065 0.00000 -0.00033 -0.00033 2.02640 A1 1.78844 0.00069 0.00000 0.01842 0.01848 1.80692 A2 2.10404 -0.00101 0.00000 -0.01071 -0.01096 2.09308 A3 2.06929 0.00072 0.00000 0.00140 0.00117 2.07046 A4 1.76248 -0.00045 0.00000 0.00921 0.00929 1.77177 A5 1.58913 -0.00015 0.00000 0.00562 0.00552 1.59465 A6 2.00208 0.00030 0.00000 -0.00696 -0.00710 1.99498 A7 2.12702 -0.00002 0.00000 -0.00710 -0.00719 2.11983 A8 2.05108 -0.00038 0.00000 -0.00106 -0.00107 2.05001 A9 2.05186 0.00037 0.00000 0.00287 0.00282 2.05468 A10 1.80303 -0.00094 0.00000 0.01442 0.01436 1.81739 A11 2.09681 0.00009 0.00000 -0.00854 -0.00935 2.08747 A12 2.08033 -0.00065 0.00000 -0.01278 -0.01407 2.06626 A13 1.76334 0.00041 0.00000 0.01973 0.01987 1.78321 A14 1.55205 0.00239 0.00000 0.04838 0.04853 1.60058 A15 2.00808 -0.00026 0.00000 -0.01690 -0.01840 1.98968 A16 1.80303 -0.00094 0.00000 0.01442 0.01436 1.81739 A17 1.55205 0.00239 0.00000 0.04838 0.04853 1.60058 A18 1.76334 0.00041 0.00000 0.01973 0.01987 1.78321 A19 2.08033 -0.00065 0.00000 -0.01278 -0.01407 2.06626 A20 2.09681 0.00009 0.00000 -0.00854 -0.00935 2.08747 A21 2.00808 -0.00026 0.00000 -0.01690 -0.01840 1.98968 A22 2.12702 -0.00002 0.00000 -0.00710 -0.00719 2.11983 A23 2.05186 0.00037 0.00000 0.00287 0.00282 2.05468 A24 2.05108 -0.00038 0.00000 -0.00106 -0.00107 2.05001 A25 1.78844 0.00069 0.00000 0.01842 0.01848 1.80692 A26 1.58913 -0.00015 0.00000 0.00562 0.00552 1.59465 A27 1.76248 -0.00045 0.00000 0.00921 0.00929 1.77177 A28 2.06929 0.00072 0.00000 0.00140 0.00117 2.07046 A29 2.10404 -0.00101 0.00000 -0.01071 -0.01096 2.09308 A30 2.00208 0.00030 0.00000 -0.00696 -0.00710 1.99498 D1 -1.14280 -0.00068 0.00000 0.02931 0.02932 -1.11349 D2 1.64555 -0.00069 0.00000 0.01302 0.01303 1.65857 D3 -3.07877 -0.00014 0.00000 0.00956 0.00965 -3.06912 D4 -0.29042 -0.00015 0.00000 -0.00673 -0.00663 -0.29705 D5 0.57023 -0.00024 0.00000 0.04706 0.04705 0.61728 D6 -2.92461 -0.00025 0.00000 0.03077 0.03077 -2.89384 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08724 0.00080 0.00000 0.00563 0.00563 2.09287 D9 -2.18125 0.00102 0.00000 0.00080 0.00071 -2.18054 D10 2.18125 -0.00102 0.00000 -0.00080 -0.00071 2.18054 D11 -2.01470 -0.00022 0.00000 0.00484 0.00492 -2.00977 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08724 -0.00080 0.00000 -0.00563 -0.00563 -2.09287 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01470 0.00022 0.00000 -0.00484 -0.00492 2.00977 D16 1.15019 -0.00014 0.00000 -0.03137 -0.03143 1.11876 D17 3.09428 -0.00026 0.00000 -0.00045 -0.00078 3.09351 D18 -0.53091 -0.00223 0.00000 -0.09331 -0.09291 -0.62382 D19 -1.63801 0.00001 0.00000 -0.01432 -0.01435 -1.65235 D20 0.30608 -0.00010 0.00000 0.01661 0.01631 0.32239 D21 2.96408 -0.00208 0.00000 -0.07626 -0.07583 2.88825 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09080 0.00015 0.00000 -0.00109 -0.00128 -2.09208 D24 2.17945 -0.00010 0.00000 0.00475 0.00444 2.18389 D25 -2.17945 0.00010 0.00000 -0.00475 -0.00444 -2.18389 D26 2.01293 0.00025 0.00000 -0.00584 -0.00571 2.00722 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09080 -0.00015 0.00000 0.00109 0.00128 2.09208 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01293 -0.00025 0.00000 0.00584 0.00571 -2.00722 D31 -1.15019 0.00014 0.00000 0.03137 0.03143 -1.11876 D32 1.63801 -0.00001 0.00000 0.01432 0.01435 1.65235 D33 0.53091 0.00223 0.00000 0.09331 0.09291 0.62382 D34 -2.96408 0.00208 0.00000 0.07626 0.07583 -2.88825 D35 -3.09428 0.00026 0.00000 0.00045 0.00078 -3.09351 D36 -0.30608 0.00010 0.00000 -0.01661 -0.01631 -0.32239 D37 1.14280 0.00068 0.00000 -0.02931 -0.02932 1.11349 D38 -0.57023 0.00024 0.00000 -0.04706 -0.04705 -0.61728 D39 3.07877 0.00014 0.00000 -0.00956 -0.00965 3.06912 D40 -1.64555 0.00069 0.00000 -0.01302 -0.01303 -1.65857 D41 2.92461 0.00025 0.00000 -0.03077 -0.03077 2.89384 D42 0.29042 0.00015 0.00000 0.00673 0.00663 0.29705 Item Value Threshold Converged? Maximum Force 0.005492 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.054231 0.001800 NO RMS Displacement 0.016544 0.001200 NO Predicted change in Energy=-6.454616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897470 2.217777 1.456612 2 6 0 -0.619795 0.908781 1.796843 3 6 0 -0.672917 -0.107808 0.859538 4 6 0 0.861673 0.382086 -0.524036 5 6 0 1.403012 1.554531 -0.026903 6 6 0 0.658493 2.714494 0.053769 7 1 0 -0.784345 2.995607 2.186038 8 1 0 -0.037168 0.739924 2.686535 9 1 0 2.271226 1.476843 0.605307 10 1 0 -0.064071 2.916998 -0.715295 11 1 0 1.081011 3.591093 0.504249 12 1 0 -1.657076 2.408456 0.720944 13 1 0 -0.408138 -1.108419 1.146463 14 1 0 -1.423749 -0.057320 0.093702 15 1 0 0.157054 0.447327 -1.331536 16 1 0 1.453738 -0.514043 -0.532188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380699 0.000000 3 C 2.411486 1.383769 0.000000 4 C 3.222934 2.803325 2.123497 0.000000 5 C 2.816545 2.799070 2.803325 1.383769 0.000000 6 C 2.153071 2.816545 3.222934 2.411486 1.380699 7 H 1.072325 2.129176 3.376863 4.109059 3.429043 8 H 2.106390 1.076810 2.112048 3.353167 3.178121 9 H 3.363678 3.178121 3.353167 2.112048 1.076810 10 H 2.429124 3.263833 3.464137 2.705432 2.117200 11 H 2.589861 3.429043 4.109059 3.376863 2.129176 12 H 1.074508 2.117200 2.705432 3.464137 3.263833 13 H 3.376272 2.129997 1.074084 2.573828 3.427588 14 H 2.703805 2.116692 1.073687 2.407869 3.256254 15 H 3.467028 3.256254 2.407869 1.073687 2.116692 16 H 4.116594 3.427588 2.573828 1.074084 2.129997 6 7 8 9 10 6 C 0.000000 7 H 2.589861 0.000000 8 H 3.363678 2.428349 0.000000 9 H 2.106390 3.760567 3.194251 0.000000 10 H 1.074508 2.990437 4.038914 3.044938 0.000000 11 H 1.072325 2.581196 3.760567 2.428349 1.803582 12 H 2.429124 1.803582 3.044938 4.038914 2.204329 13 H 4.116594 4.250326 2.434299 3.762369 4.448428 14 H 3.467028 3.755938 3.046472 4.033390 3.368942 15 H 2.703805 4.444468 4.033390 3.046472 2.554981 16 H 3.376272 4.971460 3.762369 2.434299 3.756238 11 12 13 14 15 11 H 0.000000 12 H 2.990437 0.000000 13 H 4.971460 3.756238 0.000000 14 H 4.444468 2.554981 1.801272 0.000000 15 H 3.755938 3.368942 2.979978 2.187444 0.000000 16 H 4.250326 4.448428 2.576380 2.979978 1.801272 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176456 1.205715 -1.076536 2 6 0 -0.413117 -0.000272 -1.399535 3 6 0 0.176456 -1.205726 -1.061749 4 6 0 0.176456 -1.205726 1.061749 5 6 0 -0.413117 -0.000272 1.399535 6 6 0 0.176456 1.205715 1.076536 7 1 0 -0.333139 2.124611 -1.290598 8 1 0 -1.471642 0.001705 -1.597126 9 1 0 -1.471642 0.001705 1.597126 10 1 0 1.248222 1.278031 1.102164 11 1 0 -0.333139 2.124611 1.290598 12 1 0 1.248222 1.278031 -1.102164 13 1 0 -0.329512 -2.125713 -1.288190 14 1 0 1.247301 -1.276936 -1.093722 15 1 0 1.247301 -1.276936 1.093722 16 1 0 -0.329512 -2.125713 1.288190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5433578 3.7366144 2.3710231 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6186093199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973995 0.000000 0.000000 0.226570 Ang= 26.19 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602711619 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003459191 -0.003204767 0.001135848 2 6 0.001722724 0.004369713 0.000878269 3 6 0.000411492 -0.001684718 -0.002580526 4 6 -0.001886688 -0.002418376 -0.000508507 5 6 -0.000706642 0.003594175 0.003068565 6 6 0.002292217 -0.001368718 -0.004049573 7 1 0.001140973 0.000689457 0.000981216 8 1 0.000362219 -0.000213756 -0.000673139 9 1 -0.000578753 -0.000514147 0.000175234 10 1 -0.001210243 -0.000556260 0.001015059 11 1 0.000643353 0.000530600 0.001429866 12 1 0.001195246 0.000211656 -0.001153710 13 1 0.001226394 0.000158535 0.000152356 14 1 -0.000357075 0.000389853 -0.000762387 15 1 -0.000832056 0.000238223 -0.000334148 16 1 0.000036030 -0.000221470 0.001225577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369713 RMS 0.001640814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347529 RMS 0.000761864 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05477 0.00581 0.01384 0.01732 0.01980 Eigenvalues --- 0.02515 0.04083 0.05040 0.05232 0.06131 Eigenvalues --- 0.06269 0.06468 0.06665 0.07052 0.07819 Eigenvalues --- 0.07952 0.08285 0.08303 0.08720 0.08916 Eigenvalues --- 0.09935 0.14199 0.14979 0.15335 0.16020 Eigenvalues --- 0.19180 0.19272 0.24774 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34444 0.34460 Eigenvalues --- 0.34598 0.35307 0.38568 0.40679 0.40826 Eigenvalues --- 0.45221 0.468471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.63678 -0.39146 -0.22258 0.22258 -0.17092 D42 D20 D36 D17 D35 1 0.17092 -0.16475 0.16475 -0.11761 0.11761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03678 0.10962 -0.00353 -0.05477 2 R2 -0.61072 -0.39146 0.00000 0.00581 3 R3 0.00019 -0.01565 0.00000 0.01384 4 R4 -0.00043 0.00005 0.00083 0.01732 5 R5 -0.04899 -0.10037 0.00000 0.01980 6 R6 -0.00257 0.00674 0.00050 0.02515 7 R7 0.50263 0.63678 0.00000 0.04083 8 R8 -0.00704 -0.00368 -0.00121 0.05040 9 R9 -0.00610 -0.00556 0.00000 0.05232 10 R10 -0.04899 -0.10037 -0.00127 0.06131 11 R11 -0.00610 -0.00556 0.00000 0.06269 12 R12 -0.00704 -0.00368 0.00000 0.06468 13 R13 0.03678 0.10962 0.00000 0.06665 14 R14 -0.00257 0.00674 -0.00216 0.07052 15 R15 -0.00043 0.00005 0.00000 0.07819 16 R16 0.00019 -0.01565 0.00001 0.07952 17 A1 0.14109 0.07696 0.00127 0.08285 18 A2 -0.02337 -0.03124 0.00000 0.08303 19 A3 0.00874 -0.05573 0.00000 0.08720 20 A4 -0.12865 0.08528 0.00092 0.08916 21 A5 -0.00585 0.05726 0.00051 0.09935 22 A6 0.00923 -0.02908 0.00014 0.14199 23 A7 -0.00579 0.00147 0.00000 0.14979 24 A8 -0.03898 -0.00430 0.00140 0.15335 25 A9 0.00096 0.01861 0.00000 0.16020 26 A10 -0.07027 -0.10598 -0.00195 0.19180 27 A11 0.03929 0.04393 0.00000 0.19272 28 A12 0.02798 0.04960 0.00037 0.24774 29 A13 -0.06975 -0.03731 0.00049 0.34419 30 A14 -0.00351 -0.06808 0.00000 0.34436 31 A15 0.01311 0.02394 0.00000 0.34436 32 A16 -0.07027 -0.10598 0.00000 0.34441 33 A17 -0.00351 -0.06808 0.00000 0.34441 34 A18 -0.06975 -0.03731 -0.00044 0.34444 35 A19 0.02798 0.04960 0.00117 0.34460 36 A20 0.03929 0.04393 0.00000 0.34598 37 A21 0.01311 0.02394 -0.00096 0.35307 38 A22 -0.00579 0.00147 0.00000 0.38568 39 A23 0.00096 0.01861 0.00000 0.40679 40 A24 -0.03898 -0.00430 0.00022 0.40826 41 A25 0.14109 0.07696 -0.00146 0.45221 42 A26 -0.00585 0.05726 0.00405 0.46847 43 A27 -0.12865 0.08528 0.000001000.00000 44 A28 0.00874 -0.05573 0.000001000.00000 45 A29 -0.02337 -0.03124 0.000001000.00000 46 A30 0.00923 -0.02908 0.000001000.00000 47 D1 0.01804 -0.07569 0.000001000.00000 48 D2 -0.11463 -0.02402 0.000001000.00000 49 D3 0.08960 -0.22258 0.000001000.00000 50 D4 -0.04308 -0.17092 0.000001000.00000 51 D5 0.09750 0.01930 0.000001000.00000 52 D6 -0.03518 0.07097 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03082 -0.02861 0.000001000.00000 55 D9 0.02322 -0.03456 0.000001000.00000 56 D10 -0.02322 0.03456 0.000001000.00000 57 D11 0.00759 0.00595 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03082 0.02861 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00759 -0.00595 0.000001000.00000 62 D16 -0.12463 -0.01637 0.000001000.00000 63 D17 -0.24326 -0.11761 0.000001000.00000 64 D18 -0.08861 0.11002 0.000001000.00000 65 D19 0.01648 -0.06351 0.000001000.00000 66 D20 -0.10214 -0.16475 0.000001000.00000 67 D21 0.05250 0.06288 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01563 -0.01203 0.000001000.00000 70 D24 -0.01896 -0.01460 0.000001000.00000 71 D25 0.01896 0.01460 0.000001000.00000 72 D26 0.00333 0.00257 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01563 0.01203 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00333 -0.00257 0.000001000.00000 77 D31 0.12463 0.01637 0.000001000.00000 78 D32 -0.01648 0.06351 0.000001000.00000 79 D33 0.08861 -0.11002 0.000001000.00000 80 D34 -0.05250 -0.06288 0.000001000.00000 81 D35 0.24326 0.11761 0.000001000.00000 82 D36 0.10214 0.16475 0.000001000.00000 83 D37 -0.01804 0.07569 0.000001000.00000 84 D38 -0.09750 -0.01930 0.000001000.00000 85 D39 -0.08960 0.22258 0.000001000.00000 86 D40 0.11463 0.02402 0.000001000.00000 87 D41 0.03518 -0.07097 0.000001000.00000 88 D42 0.04308 0.17092 0.000001000.00000 RFO step: Lambda0=2.265018067D-04 Lambda=-2.82476702D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00580570 RMS(Int)= 0.00009415 Iteration 2 RMS(Cart)= 0.00007350 RMS(Int)= 0.00006808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006808 ClnCor: largest displacement from symmetrization is 9.90D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60914 -0.00214 0.00000 0.00276 0.00275 2.61190 R2 4.06871 0.00024 0.00000 -0.00663 -0.00663 4.06208 R3 2.02640 0.00129 0.00000 0.00102 0.00102 2.02742 R4 2.03053 -0.00002 0.00000 -0.00007 -0.00007 2.03046 R5 2.61494 0.00213 0.00000 -0.00502 -0.00502 2.60993 R6 2.03488 -0.00033 0.00000 -0.00143 -0.00143 2.03344 R7 4.01283 -0.00335 0.00000 0.04077 0.04078 4.05360 R8 2.02972 0.00020 0.00000 -0.00005 -0.00005 2.02967 R9 2.02897 0.00081 0.00000 0.00121 0.00121 2.03019 R10 2.61494 0.00213 0.00000 -0.00502 -0.00502 2.60993 R11 2.02897 0.00081 0.00000 0.00121 0.00121 2.03019 R12 2.02972 0.00020 0.00000 -0.00005 -0.00005 2.02967 R13 2.60914 -0.00214 0.00000 0.00276 0.00275 2.61190 R14 2.03488 -0.00033 0.00000 -0.00143 -0.00143 2.03344 R15 2.03053 -0.00002 0.00000 -0.00007 -0.00007 2.03046 R16 2.02640 0.00129 0.00000 0.00102 0.00102 2.02742 A1 1.80692 -0.00056 0.00000 -0.00327 -0.00325 1.80368 A2 2.09308 -0.00018 0.00000 -0.00090 -0.00090 2.09218 A3 2.07046 0.00059 0.00000 0.00042 0.00041 2.07086 A4 1.77177 -0.00027 0.00000 0.00253 0.00253 1.77430 A5 1.59465 -0.00057 0.00000 -0.00330 -0.00332 1.59133 A6 1.99498 0.00035 0.00000 0.00271 0.00271 1.99770 A7 2.11983 0.00071 0.00000 0.00528 0.00526 2.12510 A8 2.05001 -0.00001 0.00000 0.00064 0.00062 2.05063 A9 2.05468 -0.00064 0.00000 -0.00236 -0.00239 2.05229 A10 1.81739 -0.00026 0.00000 -0.01188 -0.01187 1.80553 A11 2.08747 -0.00007 0.00000 0.00187 0.00158 2.08904 A12 2.06626 0.00015 0.00000 0.00876 0.00856 2.07483 A13 1.78321 -0.00062 0.00000 -0.01392 -0.01396 1.76926 A14 1.60058 0.00017 0.00000 -0.00974 -0.00967 1.59091 A15 1.98968 0.00034 0.00000 0.00950 0.00927 1.99895 A16 1.81739 -0.00026 0.00000 -0.01188 -0.01187 1.80553 A17 1.60058 0.00017 0.00000 -0.00974 -0.00967 1.59091 A18 1.78321 -0.00062 0.00000 -0.01392 -0.01396 1.76926 A19 2.06626 0.00015 0.00000 0.00876 0.00856 2.07483 A20 2.08747 -0.00007 0.00000 0.00187 0.00158 2.08904 A21 1.98968 0.00034 0.00000 0.00950 0.00927 1.99895 A22 2.11983 0.00071 0.00000 0.00528 0.00526 2.12510 A23 2.05468 -0.00064 0.00000 -0.00236 -0.00239 2.05229 A24 2.05001 -0.00001 0.00000 0.00064 0.00062 2.05063 A25 1.80692 -0.00056 0.00000 -0.00327 -0.00325 1.80368 A26 1.59465 -0.00057 0.00000 -0.00330 -0.00332 1.59133 A27 1.77177 -0.00027 0.00000 0.00253 0.00253 1.77430 A28 2.07046 0.00059 0.00000 0.00042 0.00041 2.07086 A29 2.09308 -0.00018 0.00000 -0.00090 -0.00090 2.09218 A30 1.99498 0.00035 0.00000 0.00271 0.00271 1.99770 D1 -1.11349 -0.00038 0.00000 -0.01509 -0.01509 -1.12857 D2 1.65857 -0.00034 0.00000 -0.00488 -0.00487 1.65371 D3 -3.06912 0.00045 0.00000 -0.01548 -0.01549 -3.08460 D4 -0.29705 0.00049 0.00000 -0.00528 -0.00527 -0.30232 D5 0.61728 -0.00119 0.00000 -0.02080 -0.02080 0.59648 D6 -2.89384 -0.00115 0.00000 -0.01059 -0.01058 -2.90442 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09287 0.00035 0.00000 -0.00106 -0.00106 2.09181 D9 -2.18054 0.00055 0.00000 0.00125 0.00125 -2.17929 D10 2.18054 -0.00055 0.00000 -0.00125 -0.00125 2.17929 D11 -2.00977 -0.00020 0.00000 -0.00231 -0.00231 -2.01208 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09287 -0.00035 0.00000 0.00106 0.00106 -2.09181 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00977 0.00020 0.00000 0.00231 0.00231 2.01208 D16 1.11876 0.00053 0.00000 0.01075 0.01074 1.12950 D17 3.09351 -0.00047 0.00000 -0.01444 -0.01449 3.07901 D18 -0.62382 0.00043 0.00000 0.02630 0.02638 -0.59744 D19 -1.65235 0.00036 0.00000 -0.00009 -0.00010 -1.65245 D20 0.32239 -0.00064 0.00000 -0.02529 -0.02533 0.29706 D21 2.88825 0.00026 0.00000 0.01546 0.01554 2.90379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09208 -0.00017 0.00000 -0.00405 -0.00404 -2.09611 D24 2.18389 -0.00048 0.00000 -0.00954 -0.00949 2.17440 D25 -2.18389 0.00048 0.00000 0.00954 0.00949 -2.17440 D26 2.00722 0.00031 0.00000 0.00549 0.00545 2.01267 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09208 0.00017 0.00000 0.00405 0.00404 2.09611 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00722 -0.00031 0.00000 -0.00549 -0.00545 -2.01267 D31 -1.11876 -0.00053 0.00000 -0.01075 -0.01074 -1.12950 D32 1.65235 -0.00036 0.00000 0.00009 0.00010 1.65245 D33 0.62382 -0.00043 0.00000 -0.02630 -0.02638 0.59744 D34 -2.88825 -0.00026 0.00000 -0.01546 -0.01554 -2.90379 D35 -3.09351 0.00047 0.00000 0.01444 0.01449 -3.07901 D36 -0.32239 0.00064 0.00000 0.02529 0.02533 -0.29706 D37 1.11349 0.00038 0.00000 0.01509 0.01509 1.12857 D38 -0.61728 0.00119 0.00000 0.02080 0.02080 -0.59648 D39 3.06912 -0.00045 0.00000 0.01548 0.01549 3.08460 D40 -1.65857 0.00034 0.00000 0.00488 0.00487 -1.65371 D41 2.89384 0.00115 0.00000 0.01059 0.01058 2.90442 D42 0.29705 -0.00049 0.00000 0.00528 0.00527 0.30232 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.018337 0.001800 NO RMS Displacement 0.005811 0.001200 NO Predicted change in Energy=-2.804568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896678 2.220376 1.455718 2 6 0 -0.615530 0.909842 1.793079 3 6 0 -0.682621 -0.110276 0.864460 4 6 0 0.867563 0.384596 -0.533173 5 6 0 1.398925 1.552925 -0.023136 6 6 0 0.656749 2.716284 0.055161 7 1 0 -0.784391 2.996513 2.187864 8 1 0 -0.028084 0.739896 2.678469 9 1 0 2.263234 1.471364 0.612636 10 1 0 -0.068393 2.917379 -0.711794 11 1 0 1.082431 3.592467 0.504754 12 1 0 -1.653713 2.411290 0.717517 13 1 0 -0.401570 -1.107333 1.148158 14 1 0 -1.426271 -0.059542 0.090772 15 1 0 0.155148 0.445302 -1.335021 16 1 0 1.454680 -0.514754 -0.525421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382157 0.000000 3 C 2.413989 1.381114 0.000000 4 C 3.230838 2.808362 2.145075 0.000000 5 C 2.811101 2.787512 2.808362 1.381114 0.000000 6 C 2.149562 2.811101 3.230838 2.413989 1.382157 7 H 1.072864 2.130391 3.378446 4.117658 3.426271 8 H 2.107462 1.076053 2.107567 3.353068 3.161651 9 H 3.355123 3.161651 3.353068 2.107567 1.076053 10 H 2.422803 3.256371 3.468219 2.706087 2.118727 11 H 2.589177 3.426271 4.117658 3.378446 2.130391 12 H 1.074472 2.118727 2.706087 3.468219 3.256371 13 H 3.378368 2.128543 1.074056 2.581361 3.419164 14 H 2.709533 2.120107 1.074329 2.418314 3.254959 15 H 3.470655 3.254959 2.418314 1.074329 2.120107 16 H 4.115182 3.419164 2.581361 1.074056 2.128543 6 7 8 9 10 6 C 0.000000 7 H 2.589177 0.000000 8 H 3.355123 2.430024 0.000000 9 H 2.107462 3.754390 3.170623 0.000000 10 H 1.074472 2.987797 4.029508 3.046565 0.000000 11 H 1.072864 2.583224 3.754390 2.430024 1.805583 12 H 2.422803 1.805583 3.046565 4.029508 2.193694 13 H 4.115182 4.250776 2.427673 3.746684 4.446204 14 H 3.470655 3.761553 3.047983 4.028457 3.368976 15 H 2.709533 4.449959 4.028457 3.047983 2.559209 16 H 3.378368 4.970347 3.746684 2.427673 3.759524 11 12 13 14 15 11 H 0.000000 12 H 2.987797 0.000000 13 H 4.970347 3.759524 0.000000 14 H 4.449959 2.559209 1.807192 0.000000 15 H 3.761553 3.368976 2.981071 2.188296 0.000000 16 H 4.250776 4.446204 2.568594 2.981071 1.807192 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371532 1.162438 -1.074781 2 6 0 -0.371532 -0.182409 -1.393756 3 6 0 0.689819 -1.005712 -1.072538 4 6 0 0.689819 -1.005712 1.072538 5 6 0 -0.371532 -0.182409 1.393756 6 6 0 -0.371532 1.162438 1.074781 7 1 0 -1.233662 1.763064 -1.291612 8 1 0 -1.322787 -0.647498 -1.585312 9 1 0 -1.322787 -0.647498 1.585312 10 1 0 0.560175 1.697158 1.096847 11 1 0 -1.233662 1.763064 1.291612 12 1 0 0.560175 1.697158 -1.096847 13 1 0 0.630727 -2.057027 -1.284297 14 1 0 1.685012 -0.601599 -1.094148 15 1 0 1.685012 -0.601599 1.094148 16 1 0 0.630727 -2.057027 1.284297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337460 3.7359268 2.3695176 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5506326529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974269 0.000000 0.000000 -0.225389 Ang= -26.05 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602747221 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648941 -0.001362745 -0.001292744 2 6 -0.000342023 0.001184973 0.000440984 3 6 -0.000026222 -0.000236474 -0.000589001 4 6 -0.000474656 -0.000379630 -0.000184697 5 6 0.000035385 0.001305455 0.000100717 6 6 -0.000734121 -0.001389938 -0.001215947 7 1 0.000952668 0.000413991 0.000575929 8 1 0.000545878 -0.000049199 -0.000125869 9 1 -0.000126424 -0.000263821 0.000480272 10 1 -0.000235007 -0.000118117 0.000283174 11 1 0.000361920 0.000225404 0.001108543 12 1 0.000316515 0.000057948 -0.000214074 13 1 0.000366135 0.000177343 0.000020732 14 1 0.000091244 0.000214884 0.000052317 15 1 -0.000026445 0.000177313 0.000158424 16 1 -0.000055906 0.000042613 0.000401241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389938 RMS 0.000583380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083965 RMS 0.000309393 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04229 0.00582 0.01399 0.01721 0.01972 Eigenvalues --- 0.02568 0.04048 0.04537 0.05235 0.06146 Eigenvalues --- 0.06293 0.06438 0.06603 0.07052 0.07822 Eigenvalues --- 0.07959 0.08288 0.08351 0.08710 0.08730 Eigenvalues --- 0.09771 0.14249 0.15037 0.15356 0.15904 Eigenvalues --- 0.18962 0.19247 0.24826 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34445 0.34476 Eigenvalues --- 0.34598 0.35299 0.38563 0.40673 0.40884 Eigenvalues --- 0.45062 0.463631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.62053 -0.41809 -0.20273 0.20273 -0.17079 D42 D20 D36 D17 D35 1 0.17079 -0.17033 0.17033 -0.13980 0.13980 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03714 0.09422 -0.00036 -0.04229 2 R2 -0.60855 -0.41809 0.00000 0.00582 3 R3 0.00038 -0.00627 0.00000 0.01399 4 R4 -0.00034 -0.00108 0.00017 0.01721 5 R5 -0.04940 -0.10371 0.00000 0.01972 6 R6 -0.00262 0.00633 -0.00006 0.02568 7 R7 0.50671 0.62053 0.00000 0.04048 8 R8 -0.00694 -0.00495 -0.00079 0.04537 9 R9 -0.00589 -0.00713 0.00000 0.05235 10 R10 -0.04940 -0.10371 0.00006 0.06146 11 R11 -0.00589 -0.00713 0.00000 0.06293 12 R12 -0.00694 -0.00495 0.00000 0.06438 13 R13 0.03714 0.09422 0.00000 0.06603 14 R14 -0.00262 0.00633 -0.00045 0.07052 15 R15 -0.00034 -0.00108 0.00000 0.07822 16 R16 0.00038 -0.00627 -0.00013 0.07959 17 A1 0.13967 0.07804 0.00000 0.08288 18 A2 -0.02309 -0.04074 0.00001 0.08351 19 A3 0.00921 -0.04687 0.00000 0.08710 20 A4 -0.13004 0.07084 0.00030 0.08730 21 A5 -0.00472 0.05966 0.00033 0.09771 22 A6 0.00961 -0.02087 -0.00072 0.14249 23 A7 -0.00560 0.00130 0.00000 0.15037 24 A8 -0.03792 0.00052 0.00006 0.15356 25 A9 0.00145 0.00785 0.00000 0.15904 26 A10 -0.07195 -0.10838 -0.00083 0.18962 27 A11 0.03696 0.03935 0.00000 0.19247 28 A12 0.02679 0.04795 -0.00065 0.24826 29 A13 -0.07130 -0.05300 -0.00006 0.34423 30 A14 -0.00234 -0.07220 0.00000 0.34436 31 A15 0.01215 0.03403 0.00000 0.34436 32 A16 -0.07195 -0.10838 0.00000 0.34441 33 A17 -0.00234 -0.07220 0.00000 0.34441 34 A18 -0.07130 -0.05300 0.00002 0.34445 35 A19 0.02679 0.04795 -0.00007 0.34476 36 A20 0.03696 0.03935 0.00000 0.34598 37 A21 0.01215 0.03403 -0.00034 0.35299 38 A22 -0.00560 0.00130 0.00000 0.38563 39 A23 0.00145 0.00785 0.00000 0.40673 40 A24 -0.03792 0.00052 -0.00141 0.40884 41 A25 0.13967 0.07804 -0.00117 0.45062 42 A26 -0.00472 0.05966 0.00145 0.46363 43 A27 -0.13004 0.07084 0.000001000.00000 44 A28 0.00921 -0.04687 0.000001000.00000 45 A29 -0.02309 -0.04074 0.000001000.00000 46 A30 0.00961 -0.02087 0.000001000.00000 47 D1 0.01465 -0.07803 0.000001000.00000 48 D2 -0.11735 -0.04609 0.000001000.00000 49 D3 0.08882 -0.20273 0.000001000.00000 50 D4 -0.04318 -0.17079 0.000001000.00000 51 D5 0.09443 0.02346 0.000001000.00000 52 D6 -0.03757 0.05540 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03055 -0.01926 0.000001000.00000 55 D9 0.02368 -0.01801 0.000001000.00000 56 D10 -0.02368 0.01801 0.000001000.00000 57 D11 0.00687 -0.00125 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03055 0.01926 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00687 0.00125 0.000001000.00000 62 D16 -0.12124 -0.01584 0.000001000.00000 63 D17 -0.24339 -0.13980 0.000001000.00000 64 D18 -0.08440 0.11878 0.000001000.00000 65 D19 0.01859 -0.04636 0.000001000.00000 66 D20 -0.10355 -0.17033 0.000001000.00000 67 D21 0.05544 0.08826 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01557 -0.01156 0.000001000.00000 70 D24 -0.01913 -0.02354 0.000001000.00000 71 D25 0.01913 0.02354 0.000001000.00000 72 D26 0.00356 0.01197 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01557 0.01156 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00356 -0.01197 0.000001000.00000 77 D31 0.12124 0.01584 0.000001000.00000 78 D32 -0.01859 0.04636 0.000001000.00000 79 D33 0.08440 -0.11878 0.000001000.00000 80 D34 -0.05544 -0.08826 0.000001000.00000 81 D35 0.24339 0.13980 0.000001000.00000 82 D36 0.10355 0.17033 0.000001000.00000 83 D37 -0.01465 0.07803 0.000001000.00000 84 D38 -0.09443 -0.02346 0.000001000.00000 85 D39 -0.08882 0.20273 0.000001000.00000 86 D40 0.11735 0.04609 0.000001000.00000 87 D41 0.03757 -0.05540 0.000001000.00000 88 D42 0.04318 0.17079 0.000001000.00000 RFO step: Lambda0=3.088457251D-06 Lambda=-4.25091548D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295835 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 -0.00099 0.00000 -0.00112 -0.00112 2.61078 R2 4.06208 -0.00108 0.00000 -0.00281 -0.00281 4.05927 R3 2.02742 0.00079 0.00000 0.00083 0.00083 2.02825 R4 2.03046 -0.00007 0.00000 -0.00019 -0.00019 2.03027 R5 2.60993 0.00006 0.00000 -0.00203 -0.00203 2.60790 R6 2.03344 0.00020 0.00000 -0.00008 -0.00008 2.03337 R7 4.05360 -0.00065 0.00000 0.00520 0.00520 4.05881 R8 2.02967 -0.00006 0.00000 -0.00029 -0.00029 2.02938 R9 2.03019 -0.00009 0.00000 -0.00045 -0.00045 2.02974 R10 2.60993 0.00006 0.00000 -0.00203 -0.00203 2.60790 R11 2.03019 -0.00009 0.00000 -0.00045 -0.00045 2.02974 R12 2.02967 -0.00006 0.00000 -0.00029 -0.00029 2.02938 R13 2.61190 -0.00099 0.00000 -0.00112 -0.00112 2.61078 R14 2.03344 0.00020 0.00000 -0.00008 -0.00008 2.03337 R15 2.03046 -0.00007 0.00000 -0.00019 -0.00019 2.03027 R16 2.02742 0.00079 0.00000 0.00083 0.00083 2.02825 A1 1.80368 0.00006 0.00000 -0.00032 -0.00032 1.80335 A2 2.09218 -0.00022 0.00000 -0.00187 -0.00187 2.09031 A3 2.07086 0.00026 0.00000 0.00178 0.00178 2.07264 A4 1.77430 -0.00048 0.00000 -0.00300 -0.00301 1.77129 A5 1.59133 -0.00007 0.00000 -0.00009 -0.00009 1.59124 A6 1.99770 0.00023 0.00000 0.00206 0.00206 1.99975 A7 2.12510 -0.00017 0.00000 0.00036 0.00036 2.12546 A8 2.05063 0.00017 0.00000 0.00085 0.00085 2.05148 A9 2.05229 -0.00007 0.00000 -0.00201 -0.00201 2.05027 A10 1.80553 -0.00012 0.00000 -0.00182 -0.00182 1.80371 A11 2.08904 0.00001 0.00000 -0.00115 -0.00117 2.08787 A12 2.07483 -0.00003 0.00000 0.00134 0.00134 2.07616 A13 1.76926 -0.00022 0.00000 -0.00519 -0.00520 1.76405 A14 1.59091 0.00013 0.00000 0.00063 0.00063 1.59154 A15 1.99895 0.00014 0.00000 0.00334 0.00334 2.00229 A16 1.80553 -0.00012 0.00000 -0.00182 -0.00182 1.80371 A17 1.59091 0.00013 0.00000 0.00063 0.00063 1.59154 A18 1.76926 -0.00022 0.00000 -0.00519 -0.00520 1.76405 A19 2.07483 -0.00003 0.00000 0.00134 0.00134 2.07616 A20 2.08904 0.00001 0.00000 -0.00115 -0.00117 2.08787 A21 1.99895 0.00014 0.00000 0.00334 0.00334 2.00229 A22 2.12510 -0.00017 0.00000 0.00036 0.00036 2.12546 A23 2.05229 -0.00007 0.00000 -0.00201 -0.00201 2.05027 A24 2.05063 0.00017 0.00000 0.00085 0.00085 2.05148 A25 1.80368 0.00006 0.00000 -0.00032 -0.00032 1.80335 A26 1.59133 -0.00007 0.00000 -0.00009 -0.00009 1.59124 A27 1.77430 -0.00048 0.00000 -0.00300 -0.00301 1.77129 A28 2.07086 0.00026 0.00000 0.00178 0.00178 2.07264 A29 2.09218 -0.00022 0.00000 -0.00187 -0.00187 2.09031 A30 1.99770 0.00023 0.00000 0.00206 0.00206 1.99975 D1 -1.12857 -0.00020 0.00000 -0.00242 -0.00242 -1.13100 D2 1.65371 -0.00041 0.00000 -0.00535 -0.00535 1.64836 D3 -3.08460 0.00047 0.00000 0.00248 0.00248 -3.08212 D4 -0.30232 0.00025 0.00000 -0.00044 -0.00044 -0.30277 D5 0.59648 -0.00016 0.00000 -0.00214 -0.00214 0.59434 D6 -2.90442 -0.00037 0.00000 -0.00507 -0.00507 -2.90949 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09181 0.00026 0.00000 0.00177 0.00177 2.09359 D9 -2.17929 0.00042 0.00000 0.00351 0.00350 -2.17578 D10 2.17929 -0.00042 0.00000 -0.00351 -0.00350 2.17578 D11 -2.01208 -0.00016 0.00000 -0.00173 -0.00173 -2.01381 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09181 -0.00026 0.00000 -0.00177 -0.00177 -2.09359 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01208 0.00016 0.00000 0.00173 0.00173 2.01381 D16 1.12950 0.00010 0.00000 0.00167 0.00167 1.13117 D17 3.07901 -0.00025 0.00000 -0.00666 -0.00666 3.07235 D18 -0.59744 0.00003 0.00000 0.00157 0.00157 -0.59587 D19 -1.65245 0.00028 0.00000 0.00403 0.00403 -1.64842 D20 0.29706 -0.00008 0.00000 -0.00430 -0.00430 0.29276 D21 2.90379 0.00021 0.00000 0.00393 0.00393 2.90772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09611 0.00002 0.00000 -0.00128 -0.00128 -2.09739 D24 2.17440 -0.00014 0.00000 -0.00425 -0.00424 2.17016 D25 -2.17440 0.00014 0.00000 0.00425 0.00424 -2.17016 D26 2.01267 0.00015 0.00000 0.00297 0.00296 2.01563 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09611 -0.00002 0.00000 0.00128 0.00128 2.09739 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01267 -0.00015 0.00000 -0.00297 -0.00296 -2.01563 D31 -1.12950 -0.00010 0.00000 -0.00167 -0.00167 -1.13117 D32 1.65245 -0.00028 0.00000 -0.00403 -0.00403 1.64842 D33 0.59744 -0.00003 0.00000 -0.00157 -0.00157 0.59587 D34 -2.90379 -0.00021 0.00000 -0.00393 -0.00393 -2.90772 D35 -3.07901 0.00025 0.00000 0.00666 0.00666 -3.07235 D36 -0.29706 0.00008 0.00000 0.00430 0.00430 -0.29276 D37 1.12857 0.00020 0.00000 0.00242 0.00242 1.13100 D38 -0.59648 0.00016 0.00000 0.00214 0.00214 -0.59434 D39 3.08460 -0.00047 0.00000 -0.00248 -0.00248 3.08212 D40 -1.65371 0.00041 0.00000 0.00535 0.00535 -1.64836 D41 2.90442 0.00037 0.00000 0.00507 0.00507 2.90949 D42 0.30232 -0.00025 0.00000 0.00044 0.00044 0.30277 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.010089 0.001800 NO RMS Displacement 0.002961 0.001200 NO Predicted change in Energy=-1.969891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896931 2.220151 1.454215 2 6 0 -0.615260 0.910344 1.791537 3 6 0 -0.684415 -0.109837 0.864739 4 6 0 0.867759 0.385671 -0.534688 5 6 0 1.397292 1.552821 -0.022963 6 6 0 0.655421 2.715715 0.054628 7 1 0 -0.780034 2.995955 2.186640 8 1 0 -0.023530 0.740059 2.673955 9 1 0 2.258726 1.468635 0.616292 10 1 0 -0.069788 2.918205 -0.711755 11 1 0 1.081270 3.590148 0.508505 12 1 0 -1.653890 2.412505 0.716458 13 1 0 -0.396666 -1.104910 1.148109 14 1 0 -1.428231 -0.060342 0.091459 15 1 0 0.156148 0.445447 -1.337004 16 1 0 1.453608 -0.514238 -0.520082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381563 0.000000 3 C 2.412776 1.380039 0.000000 4 C 3.230354 2.808193 2.147829 0.000000 5 C 2.809065 2.784879 2.808193 1.380039 0.000000 6 C 2.148075 2.809065 3.230354 2.412776 1.381563 7 H 1.073305 2.129091 3.376761 4.115147 3.421364 8 H 2.107430 1.076012 2.105316 3.348937 3.154787 9 H 3.350382 3.154787 3.348937 2.105316 1.076012 10 H 2.421337 3.255075 3.468737 2.706303 2.119206 11 H 2.585448 3.421364 4.115147 3.376761 2.129091 12 H 1.074371 2.119206 2.706303 3.468737 3.255075 13 H 3.376387 2.126741 1.073903 2.579227 3.413682 14 H 2.709249 2.119769 1.074092 2.421272 3.255605 15 H 3.471232 3.255605 2.421272 1.074092 2.119769 16 H 4.110932 3.413682 2.579227 1.073903 2.126741 6 7 8 9 10 6 C 0.000000 7 H 2.585448 0.000000 8 H 3.350382 2.428752 0.000000 9 H 2.107430 3.746033 3.158083 0.000000 10 H 1.074371 2.985162 4.026101 3.047448 0.000000 11 H 1.073305 2.575588 3.746033 2.428752 1.807063 12 H 2.421337 1.807063 3.047448 4.026101 2.192009 13 H 4.110932 4.247659 2.423086 3.735916 4.444254 14 H 3.471232 3.761768 3.046820 4.025776 3.370795 15 H 2.709249 4.449449 4.025776 3.046820 2.560569 16 H 3.376387 4.963562 3.735916 2.423086 3.760204 11 12 13 14 15 11 H 0.000000 12 H 2.985162 0.000000 13 H 4.963562 3.760204 0.000000 14 H 4.449449 2.560569 1.808800 0.000000 15 H 3.761768 3.370795 2.980772 2.192393 0.000000 16 H 4.247659 4.444254 2.560326 2.980772 1.808800 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371244 1.161985 -1.074038 2 6 0 -0.371244 -0.182388 -1.392439 3 6 0 0.690255 -1.004743 -1.073914 4 6 0 0.690255 -1.004743 1.073914 5 6 0 -0.371244 -0.182388 1.392439 6 6 0 -0.371244 1.161985 1.074038 7 1 0 -1.236362 1.760201 -1.287794 8 1 0 -1.322453 -0.649488 -1.579042 9 1 0 -1.322453 -0.649488 1.579042 10 1 0 0.559428 1.698306 1.096005 11 1 0 -1.236362 1.760201 1.287794 12 1 0 0.559428 1.698306 -1.096005 13 1 0 0.627308 -2.056772 -1.280163 14 1 0 1.685479 -0.601373 -1.096196 15 1 0 1.685479 -0.601373 1.096196 16 1 0 0.627308 -2.056772 1.280163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367276 3.7390978 2.3719779 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6409372978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000174 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602774286 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040411 -0.000114269 -0.001141708 2 6 -0.000204300 0.000474662 0.000569069 3 6 0.000132105 -0.000527733 -0.000477619 4 6 -0.000279694 -0.000659194 -0.000106345 5 6 0.000386723 0.000663337 0.000036208 6 6 -0.001035267 -0.000431862 -0.000244754 7 1 0.000580396 0.000296097 0.000266362 8 1 0.000422020 0.000150815 0.000048995 9 1 -0.000022932 0.000008771 0.000450159 10 1 -0.000021396 -0.000027019 0.000086214 11 1 0.000126275 0.000151126 0.000675794 12 1 0.000091151 0.000008910 -0.000015258 13 1 -0.000006867 -0.000034781 -0.000087319 14 1 0.000052802 0.000074122 -0.000088363 15 1 -0.000110279 0.000022061 0.000058670 16 1 -0.000070326 -0.000055040 -0.000030104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141708 RMS 0.000363173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132024 RMS 0.000218839 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 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03995 0.00582 0.01401 0.01723 0.01975 Eigenvalues --- 0.02458 0.03782 0.04052 0.05246 0.06159 Eigenvalues --- 0.06289 0.06427 0.06591 0.07050 0.07834 Eigenvalues --- 0.07945 0.08284 0.08392 0.08699 0.08859 Eigenvalues --- 0.09636 0.13673 0.15026 0.15495 0.15887 Eigenvalues --- 0.18288 0.19245 0.24618 0.34421 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34445 0.34476 Eigenvalues --- 0.34598 0.35267 0.38564 0.40298 0.40672 Eigenvalues --- 0.44338 0.457311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D20 1 0.59831 -0.47494 -0.17329 0.17329 -0.15825 D36 D4 D42 D17 D35 1 0.15825 -0.15622 0.15622 -0.14512 0.14512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03705 0.09535 0.00023 -0.03995 2 R2 -0.60764 -0.47494 0.00000 0.00582 3 R3 0.00049 0.00139 0.00000 0.01401 4 R4 -0.00032 -0.00325 0.00009 0.01723 5 R5 -0.04946 -0.07812 0.00000 0.01975 6 R6 -0.00259 0.01040 -0.00025 0.02458 7 R7 0.50738 0.59831 -0.00058 0.03782 8 R8 -0.00692 -0.00435 0.00000 0.04052 9 R9 -0.00588 -0.00498 0.00000 0.05246 10 R10 -0.04946 -0.07812 0.00008 0.06159 11 R11 -0.00588 -0.00498 0.00000 0.06289 12 R12 -0.00692 -0.00435 0.00000 0.06427 13 R13 0.03705 0.09535 0.00000 0.06591 14 R14 -0.00259 0.01040 -0.00017 0.07050 15 R15 -0.00032 -0.00325 0.00000 0.07834 16 R16 0.00049 0.00139 -0.00006 0.07945 17 A1 0.13922 0.07949 0.00000 0.08284 18 A2 -0.02281 -0.04172 -0.00001 0.08392 19 A3 0.00932 -0.04075 0.00000 0.08699 20 A4 -0.13096 0.04285 0.00007 0.08859 21 A5 -0.00439 0.06783 0.00023 0.09636 22 A6 0.00979 -0.01513 -0.00053 0.13673 23 A7 -0.00571 0.00765 0.00000 0.15026 24 A8 -0.03807 -0.01134 0.00023 0.15495 25 A9 0.00135 0.00865 0.00000 0.15887 26 A10 -0.07246 -0.11613 -0.00072 0.18288 27 A11 0.03621 0.05170 0.00000 0.19245 28 A12 0.02665 0.04488 -0.00030 0.24618 29 A13 -0.07190 -0.05868 -0.00006 0.34421 30 A14 -0.00162 -0.07690 0.00000 0.34436 31 A15 0.01215 0.03163 0.00000 0.34436 32 A16 -0.07246 -0.11613 0.00000 0.34441 33 A17 -0.00162 -0.07690 0.00000 0.34441 34 A18 -0.07190 -0.05868 0.00003 0.34445 35 A19 0.02665 0.04488 0.00006 0.34476 36 A20 0.03621 0.05170 0.00000 0.34598 37 A21 0.01215 0.03163 -0.00013 0.35267 38 A22 -0.00571 0.00765 0.00000 0.38564 39 A23 0.00135 0.00865 0.00060 0.40298 40 A24 -0.03807 -0.01134 0.00000 0.40672 41 A25 0.13922 0.07949 0.00105 0.44338 42 A26 -0.00439 0.06783 0.00110 0.45731 43 A27 -0.13096 0.04285 0.000001000.00000 44 A28 0.00932 -0.04075 0.000001000.00000 45 A29 -0.02281 -0.04172 0.000001000.00000 46 A30 0.00979 -0.01513 0.000001000.00000 47 D1 0.01347 -0.08345 0.000001000.00000 48 D2 -0.11875 -0.06637 0.000001000.00000 49 D3 0.08921 -0.17329 0.000001000.00000 50 D4 -0.04302 -0.15622 0.000001000.00000 51 D5 0.09374 0.03082 0.000001000.00000 52 D6 -0.03849 0.04790 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03073 -0.01032 0.000001000.00000 55 D9 0.02416 -0.00485 0.000001000.00000 56 D10 -0.02416 0.00485 0.000001000.00000 57 D11 0.00657 -0.00547 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03073 0.01032 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00657 0.00547 0.000001000.00000 62 D16 -0.12013 -0.01511 0.000001000.00000 63 D17 -0.24331 -0.14512 0.000001000.00000 64 D18 -0.08364 0.13100 0.000001000.00000 65 D19 0.01978 -0.02824 0.000001000.00000 66 D20 -0.10339 -0.15825 0.000001000.00000 67 D21 0.05628 0.11788 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01554 -0.00587 0.000001000.00000 70 D24 -0.01927 -0.01405 0.000001000.00000 71 D25 0.01927 0.01405 0.000001000.00000 72 D26 0.00374 0.00819 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01554 0.00587 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00374 -0.00819 0.000001000.00000 77 D31 0.12013 0.01511 0.000001000.00000 78 D32 -0.01978 0.02824 0.000001000.00000 79 D33 0.08364 -0.13100 0.000001000.00000 80 D34 -0.05628 -0.11788 0.000001000.00000 81 D35 0.24331 0.14512 0.000001000.00000 82 D36 0.10339 0.15825 0.000001000.00000 83 D37 -0.01347 0.08345 0.000001000.00000 84 D38 -0.09374 -0.03082 0.000001000.00000 85 D39 -0.08921 0.17329 0.000001000.00000 86 D40 0.11875 0.06637 0.000001000.00000 87 D41 0.03849 -0.04790 0.000001000.00000 88 D42 0.04302 0.15622 0.000001000.00000 RFO step: Lambda0=1.359548657D-06 Lambda=-2.49567219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00317721 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00001 0.00000 -0.00040 -0.00040 2.61037 R2 4.05927 -0.00113 0.00000 -0.00095 -0.00095 4.05832 R3 2.02825 0.00046 0.00000 0.00032 0.00032 2.02857 R4 2.03027 -0.00005 0.00000 -0.00020 -0.00020 2.03007 R5 2.60790 0.00072 0.00000 0.00226 0.00226 2.61015 R6 2.03337 0.00025 0.00000 0.00014 0.00014 2.03351 R7 4.05881 -0.00029 0.00000 -0.00587 -0.00587 4.05294 R8 2.02938 0.00001 0.00000 0.00004 0.00004 2.02942 R9 2.02974 0.00003 0.00000 0.00013 0.00013 2.02987 R10 2.60790 0.00072 0.00000 0.00226 0.00226 2.61015 R11 2.02974 0.00003 0.00000 0.00013 0.00013 2.02987 R12 2.02938 0.00001 0.00000 0.00004 0.00004 2.02942 R13 2.61078 0.00001 0.00000 -0.00040 -0.00040 2.61037 R14 2.03337 0.00025 0.00000 0.00014 0.00014 2.03351 R15 2.03027 -0.00005 0.00000 -0.00020 -0.00020 2.03007 R16 2.02825 0.00046 0.00000 0.00032 0.00032 2.02857 A1 1.80335 0.00007 0.00000 -0.00069 -0.00069 1.80266 A2 2.09031 -0.00008 0.00000 -0.00046 -0.00047 2.08984 A3 2.07264 0.00010 0.00000 0.00162 0.00162 2.07426 A4 1.77129 -0.00037 0.00000 -0.00471 -0.00472 1.76658 A5 1.59124 0.00006 0.00000 0.00058 0.00058 1.59183 A6 1.99975 0.00011 0.00000 0.00146 0.00145 2.00121 A7 2.12546 -0.00003 0.00000 0.00092 0.00092 2.12638 A8 2.05148 -0.00010 0.00000 -0.00120 -0.00120 2.05028 A9 2.05027 0.00010 0.00000 -0.00119 -0.00119 2.04908 A10 1.80371 -0.00016 0.00000 0.00003 0.00003 1.80374 A11 2.08787 0.00011 0.00000 -0.00071 -0.00071 2.08716 A12 2.07616 -0.00002 0.00000 0.00042 0.00041 2.07658 A13 1.76405 -0.00005 0.00000 -0.00330 -0.00330 1.76075 A14 1.59154 0.00007 0.00000 0.00212 0.00212 1.59366 A15 2.00229 -0.00002 0.00000 0.00099 0.00100 2.00328 A16 1.80371 -0.00016 0.00000 0.00003 0.00003 1.80374 A17 1.59154 0.00007 0.00000 0.00212 0.00212 1.59366 A18 1.76405 -0.00005 0.00000 -0.00330 -0.00330 1.76075 A19 2.07616 -0.00002 0.00000 0.00042 0.00041 2.07658 A20 2.08787 0.00011 0.00000 -0.00071 -0.00071 2.08716 A21 2.00229 -0.00002 0.00000 0.00099 0.00100 2.00328 A22 2.12546 -0.00003 0.00000 0.00092 0.00092 2.12638 A23 2.05027 0.00010 0.00000 -0.00119 -0.00119 2.04908 A24 2.05148 -0.00010 0.00000 -0.00120 -0.00120 2.05028 A25 1.80335 0.00007 0.00000 -0.00069 -0.00069 1.80266 A26 1.59124 0.00006 0.00000 0.00058 0.00058 1.59183 A27 1.77129 -0.00037 0.00000 -0.00471 -0.00472 1.76658 A28 2.07264 0.00010 0.00000 0.00162 0.00162 2.07426 A29 2.09031 -0.00008 0.00000 -0.00046 -0.00047 2.08984 A30 1.99975 0.00011 0.00000 0.00146 0.00145 2.00121 D1 -1.13100 -0.00017 0.00000 0.00000 0.00000 -1.13099 D2 1.64836 -0.00026 0.00000 -0.00483 -0.00483 1.64353 D3 -3.08212 0.00028 0.00000 0.00660 0.00660 -3.07552 D4 -0.30277 0.00018 0.00000 0.00177 0.00177 -0.30099 D5 0.59434 -0.00003 0.00000 0.00081 0.00081 0.59515 D6 -2.90949 -0.00012 0.00000 -0.00402 -0.00402 -2.91352 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09359 0.00013 0.00000 0.00174 0.00174 2.09532 D9 -2.17578 0.00021 0.00000 0.00281 0.00281 -2.17298 D10 2.17578 -0.00021 0.00000 -0.00281 -0.00281 2.17298 D11 -2.01381 -0.00008 0.00000 -0.00107 -0.00107 -2.01488 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09359 -0.00013 0.00000 -0.00174 -0.00174 -2.09532 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01381 0.00008 0.00000 0.00107 0.00107 2.01488 D16 1.13117 0.00005 0.00000 0.00036 0.00036 1.13154 D17 3.07235 -0.00007 0.00000 -0.00406 -0.00406 3.06829 D18 -0.59587 0.00007 0.00000 -0.00231 -0.00231 -0.59818 D19 -1.64842 0.00018 0.00000 0.00519 0.00519 -1.64323 D20 0.29276 0.00006 0.00000 0.00077 0.00077 0.29353 D21 2.90772 0.00021 0.00000 0.00252 0.00252 2.91024 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09739 0.00002 0.00000 -0.00104 -0.00104 -2.09844 D24 2.17016 0.00004 0.00000 -0.00216 -0.00216 2.16800 D25 -2.17016 -0.00004 0.00000 0.00216 0.00216 -2.16800 D26 2.01563 -0.00001 0.00000 0.00112 0.00111 2.01675 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09739 -0.00002 0.00000 0.00104 0.00104 2.09844 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01563 0.00001 0.00000 -0.00112 -0.00111 -2.01675 D31 -1.13117 -0.00005 0.00000 -0.00036 -0.00036 -1.13154 D32 1.64842 -0.00018 0.00000 -0.00519 -0.00519 1.64323 D33 0.59587 -0.00007 0.00000 0.00231 0.00231 0.59818 D34 -2.90772 -0.00021 0.00000 -0.00252 -0.00252 -2.91024 D35 -3.07235 0.00007 0.00000 0.00406 0.00406 -3.06829 D36 -0.29276 -0.00006 0.00000 -0.00077 -0.00077 -0.29353 D37 1.13100 0.00017 0.00000 0.00000 0.00000 1.13099 D38 -0.59434 0.00003 0.00000 -0.00081 -0.00081 -0.59515 D39 3.08212 -0.00028 0.00000 -0.00660 -0.00660 3.07552 D40 -1.64836 0.00026 0.00000 0.00483 0.00483 -1.64353 D41 2.90949 0.00012 0.00000 0.00402 0.00402 2.91352 D42 0.30277 -0.00018 0.00000 -0.00177 -0.00177 0.30099 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.010218 0.001800 NO RMS Displacement 0.003178 0.001200 NO Predicted change in Energy=-1.179559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897391 2.220778 1.453541 2 6 0 -0.615134 0.911116 1.790060 3 6 0 -0.683819 -0.110332 0.862842 4 6 0 0.866112 0.384459 -0.534562 5 6 0 1.395639 1.553025 -0.022836 6 6 0 0.654597 2.716226 0.054282 7 1 0 -0.774627 2.996828 2.184993 8 1 0 -0.019156 0.742055 2.669943 9 1 0 2.254088 1.467754 0.620405 10 1 0 -0.070165 2.920787 -0.711827 11 1 0 1.079187 3.588630 0.513611 12 1 0 -1.654802 2.414916 0.716868 13 1 0 -0.391682 -1.104155 1.146185 14 1 0 -1.429058 -0.063039 0.090697 15 1 0 0.156368 0.443083 -1.338708 16 1 0 1.451322 -0.515804 -0.515452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381350 0.000000 3 C 2.414252 1.381234 0.000000 4 C 3.230257 2.806301 2.144725 0.000000 5 C 2.807769 2.782417 2.806301 1.381234 0.000000 6 C 2.147570 2.807769 3.230257 2.414252 1.381350 7 H 1.073474 2.128756 3.377984 4.112478 3.416010 8 H 2.106550 1.076088 2.105695 3.343715 3.148075 9 H 3.345591 3.148075 3.343715 2.105695 1.076088 10 H 2.421391 3.255028 3.470424 2.709427 2.119921 11 H 2.580958 3.416010 4.112478 3.377984 2.128756 12 H 1.074266 2.119921 2.709427 3.470424 3.255028 13 H 3.377187 2.127399 1.073923 2.573505 3.409066 14 H 2.712164 2.121152 1.074163 2.420539 3.256296 15 H 3.473796 3.256296 2.420539 1.074163 2.121152 16 H 4.108804 3.409066 2.573505 1.073923 2.127399 6 7 8 9 10 6 C 0.000000 7 H 2.580958 0.000000 8 H 3.345591 2.426915 0.000000 9 H 2.106550 3.736190 3.145614 0.000000 10 H 1.074266 2.982216 4.023164 3.047672 0.000000 11 H 1.073474 2.565223 3.736190 2.426915 1.807960 12 H 2.421391 1.807960 3.047672 4.023164 2.192750 13 H 4.108804 4.247803 2.422624 3.727098 4.444743 14 H 3.473796 3.765255 3.047705 4.023615 3.375479 15 H 2.712164 4.450262 4.023615 3.047705 2.565797 16 H 3.377187 4.958411 3.727098 2.422624 3.763462 11 12 13 14 15 11 H 0.000000 12 H 2.982216 0.000000 13 H 4.958411 3.763462 0.000000 14 H 4.450262 2.565797 1.809454 0.000000 15 H 3.765255 3.375479 2.978087 2.193840 0.000000 16 H 4.247803 4.444743 2.550267 2.978087 1.809454 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371047 1.162619 -1.073785 2 6 0 -0.371047 -0.181766 -1.391209 3 6 0 0.690764 -1.005599 -1.072362 4 6 0 0.690764 -1.005599 1.072362 5 6 0 -0.371047 -0.181766 1.391209 6 6 0 -0.371047 1.162619 1.073785 7 1 0 -1.238799 1.759063 -1.282612 8 1 0 -1.323265 -0.648958 -1.572807 9 1 0 -1.323265 -0.648958 1.572807 10 1 0 0.558590 1.700496 1.096375 11 1 0 -1.238799 1.759063 1.282612 12 1 0 0.558590 1.700496 -1.096375 13 1 0 0.624737 -2.058136 -1.275133 14 1 0 1.686721 -0.603985 -1.096920 15 1 0 1.686721 -0.603985 1.096920 16 1 0 0.624737 -2.058136 1.275133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5318024 3.7461756 2.3736379 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6657436311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602789838 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079919 -0.000549767 -0.000636120 2 6 -0.000246213 0.000361271 0.000190352 3 6 0.000646771 0.000157529 -0.000434441 4 6 -0.000490434 -0.000205507 0.000590854 5 6 0.000069753 0.000462139 -0.000094520 6 6 -0.000412173 -0.000655834 -0.000336562 7 1 0.000279087 0.000168004 0.000219591 8 1 0.000289803 0.000092466 0.000086603 9 1 0.000037825 0.000012026 0.000313784 10 1 -0.000028424 -0.000022001 0.000039931 11 1 0.000138352 0.000123076 0.000346477 12 1 0.000046204 0.000001824 -0.000027354 13 1 -0.000293532 -0.000056507 -0.000007032 14 1 -0.000015883 0.000025123 0.000043716 15 1 0.000033498 0.000040887 -0.000000805 16 1 0.000025284 0.000045270 -0.000294473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655834 RMS 0.000282988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500581 RMS 0.000139709 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 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04068 0.00583 0.01402 0.01554 0.01978 Eigenvalues --- 0.02221 0.04059 0.04423 0.05255 0.05851 Eigenvalues --- 0.06282 0.06415 0.06586 0.07076 0.07848 Eigenvalues --- 0.07937 0.08281 0.08463 0.08688 0.08760 Eigenvalues --- 0.09554 0.12927 0.15006 0.15331 0.15883 Eigenvalues --- 0.17900 0.19254 0.24617 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34445 0.34495 Eigenvalues --- 0.34598 0.35270 0.38557 0.39613 0.40676 Eigenvalues --- 0.43791 0.456781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D20 1 0.60969 -0.41949 -0.21070 0.21070 -0.17275 D36 D4 D42 D33 D18 1 0.17275 -0.16412 0.16412 -0.13362 0.13362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03703 0.09774 -0.00035 -0.04068 2 R2 -0.60734 -0.41949 0.00000 0.00583 3 R3 0.00054 -0.00542 0.00000 0.01402 4 R4 -0.00032 -0.00096 0.00004 0.01554 5 R5 -0.04920 -0.09678 0.00000 0.01978 6 R6 -0.00256 0.00520 -0.00024 0.02221 7 R7 0.50702 0.60969 0.00000 0.04059 8 R8 -0.00690 -0.00407 -0.00010 0.04423 9 R9 -0.00585 -0.00562 0.00000 0.05255 10 R10 -0.04920 -0.09678 0.00012 0.05851 11 R11 -0.00585 -0.00562 0.00000 0.06282 12 R12 -0.00690 -0.00407 0.00000 0.06415 13 R13 0.03703 0.09774 0.00000 0.06586 14 R14 -0.00256 0.00520 -0.00004 0.07076 15 R15 -0.00032 -0.00096 0.00000 0.07848 16 R16 0.00054 -0.00542 -0.00009 0.07937 17 A1 0.13893 0.07672 0.00000 0.08281 18 A2 -0.02238 -0.03493 0.00007 0.08463 19 A3 0.00936 -0.05009 0.00000 0.08688 20 A4 -0.13163 0.07784 -0.00012 0.08760 21 A5 -0.00441 0.05975 0.00009 0.09554 22 A6 0.00978 -0.02477 -0.00030 0.12927 23 A7 -0.00572 0.00622 0.00000 0.15006 24 A8 -0.03851 -0.00064 0.00009 0.15331 25 A9 0.00111 0.00899 0.00000 0.15883 26 A10 -0.07259 -0.10823 -0.00033 0.17900 27 A11 0.03587 0.04371 0.00000 0.19254 28 A12 0.02674 0.04694 -0.00056 0.24617 29 A13 -0.07235 -0.04518 -0.00003 0.34419 30 A14 -0.00113 -0.08506 0.00000 0.34436 31 A15 0.01221 0.03044 0.00000 0.34436 32 A16 -0.07259 -0.10823 0.00000 0.34441 33 A17 -0.00113 -0.08506 0.00000 0.34441 34 A18 -0.07235 -0.04518 -0.00001 0.34445 35 A19 0.02674 0.04694 -0.00003 0.34495 36 A20 0.03587 0.04371 0.00000 0.34598 37 A21 0.01221 0.03044 0.00000 0.35270 38 A22 -0.00572 0.00622 0.00000 0.38557 39 A23 0.00111 0.00899 0.00088 0.39613 40 A24 -0.03851 -0.00064 0.00000 0.40676 41 A25 0.13893 0.07672 0.00040 0.43791 42 A26 -0.00441 0.05975 -0.00016 0.45678 43 A27 -0.13163 0.07784 0.000001000.00000 44 A28 0.00936 -0.05009 0.000001000.00000 45 A29 -0.02238 -0.03493 0.000001000.00000 46 A30 0.00978 -0.02477 0.000001000.00000 47 D1 0.01319 -0.07615 0.000001000.00000 48 D2 -0.11936 -0.02957 0.000001000.00000 49 D3 0.08988 -0.21070 0.000001000.00000 50 D4 -0.04267 -0.16412 0.000001000.00000 51 D5 0.09359 0.02410 0.000001000.00000 52 D6 -0.03896 0.07068 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03083 -0.02272 0.000001000.00000 55 D9 0.02437 -0.02527 0.000001000.00000 56 D10 -0.02437 0.02527 0.000001000.00000 57 D11 0.00646 0.00255 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03083 0.02272 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00646 -0.00255 0.000001000.00000 62 D16 -0.11967 -0.01694 0.000001000.00000 63 D17 -0.24342 -0.12812 0.000001000.00000 64 D18 -0.08365 0.13362 0.000001000.00000 65 D19 0.02070 -0.06157 0.000001000.00000 66 D20 -0.10305 -0.17275 0.000001000.00000 67 D21 0.05672 0.08899 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01555 -0.00654 0.000001000.00000 70 D24 -0.01933 -0.01339 0.000001000.00000 71 D25 0.01933 0.01339 0.000001000.00000 72 D26 0.00377 0.00685 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01555 0.00654 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00377 -0.00685 0.000001000.00000 77 D31 0.11967 0.01694 0.000001000.00000 78 D32 -0.02070 0.06157 0.000001000.00000 79 D33 0.08365 -0.13362 0.000001000.00000 80 D34 -0.05672 -0.08899 0.000001000.00000 81 D35 0.24342 0.12812 0.000001000.00000 82 D36 0.10305 0.17275 0.000001000.00000 83 D37 -0.01319 0.07615 0.000001000.00000 84 D38 -0.09359 -0.02410 0.000001000.00000 85 D39 -0.08988 0.21070 0.000001000.00000 86 D40 0.11936 0.02957 0.000001000.00000 87 D41 0.03896 -0.07068 0.000001000.00000 88 D42 0.04267 0.16412 0.000001000.00000 RFO step: Lambda0=2.970936280D-06 Lambda=-8.47852960D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137992 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 4.19D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 -0.00042 0.00000 -0.00016 -0.00016 2.61022 R2 4.05832 -0.00050 0.00000 -0.00888 -0.00888 4.04944 R3 2.02857 0.00030 0.00000 0.00042 0.00042 2.02899 R4 2.03007 -0.00001 0.00000 -0.00009 -0.00009 2.02998 R5 2.61015 0.00007 0.00000 -0.00063 -0.00063 2.60952 R6 2.03351 0.00022 0.00000 0.00039 0.00039 2.03390 R7 4.05294 -0.00037 0.00000 0.00385 0.00385 4.05679 R8 2.02942 -0.00003 0.00000 -0.00012 -0.00012 2.02930 R9 2.02987 -0.00002 0.00000 -0.00007 -0.00007 2.02980 R10 2.61015 0.00007 0.00000 -0.00063 -0.00063 2.60952 R11 2.02987 -0.00002 0.00000 -0.00007 -0.00007 2.02980 R12 2.02942 -0.00003 0.00000 -0.00012 -0.00012 2.02930 R13 2.61037 -0.00042 0.00000 -0.00016 -0.00016 2.61022 R14 2.03351 0.00022 0.00000 0.00039 0.00039 2.03390 R15 2.03007 -0.00001 0.00000 -0.00009 -0.00009 2.02998 R16 2.02857 0.00030 0.00000 0.00042 0.00042 2.02899 A1 1.80266 0.00008 0.00000 0.00182 0.00182 1.80448 A2 2.08984 -0.00008 0.00000 -0.00173 -0.00173 2.08811 A3 2.07426 0.00005 0.00000 0.00001 0.00001 2.07427 A4 1.76658 -0.00016 0.00000 -0.00002 -0.00002 1.76656 A5 1.59183 0.00000 0.00000 0.00096 0.00096 1.59278 A6 2.00121 0.00007 0.00000 0.00038 0.00038 2.00158 A7 2.12638 -0.00028 0.00000 -0.00103 -0.00103 2.12535 A8 2.05028 0.00007 0.00000 -0.00025 -0.00025 2.05003 A9 2.04908 0.00019 0.00000 0.00016 0.00015 2.04923 A10 1.80374 0.00001 0.00000 -0.00065 -0.00065 1.80309 A11 2.08716 0.00005 0.00000 0.00050 0.00050 2.08766 A12 2.07658 -0.00008 0.00000 -0.00019 -0.00019 2.07639 A13 1.76075 0.00007 0.00000 -0.00066 -0.00066 1.76009 A14 1.59366 0.00007 0.00000 0.00003 0.00003 1.59369 A15 2.00328 -0.00005 0.00000 0.00033 0.00033 2.00362 A16 1.80374 0.00001 0.00000 -0.00065 -0.00065 1.80309 A17 1.59366 0.00007 0.00000 0.00003 0.00003 1.59369 A18 1.76075 0.00007 0.00000 -0.00066 -0.00066 1.76009 A19 2.07658 -0.00008 0.00000 -0.00019 -0.00019 2.07639 A20 2.08716 0.00005 0.00000 0.00050 0.00050 2.08766 A21 2.00328 -0.00005 0.00000 0.00033 0.00033 2.00362 A22 2.12638 -0.00028 0.00000 -0.00103 -0.00103 2.12535 A23 2.04908 0.00019 0.00000 0.00016 0.00015 2.04923 A24 2.05028 0.00007 0.00000 -0.00025 -0.00025 2.05003 A25 1.80266 0.00008 0.00000 0.00182 0.00182 1.80448 A26 1.59183 0.00000 0.00000 0.00096 0.00096 1.59278 A27 1.76658 -0.00016 0.00000 -0.00002 -0.00002 1.76656 A28 2.07426 0.00005 0.00000 0.00001 0.00001 2.07427 A29 2.08984 -0.00008 0.00000 -0.00173 -0.00173 2.08811 A30 2.00121 0.00007 0.00000 0.00038 0.00038 2.00158 D1 -1.13099 -0.00008 0.00000 0.00004 0.00004 -1.13096 D2 1.64353 -0.00011 0.00000 -0.00336 -0.00336 1.64017 D3 -3.07552 0.00010 0.00000 -0.00040 -0.00040 -3.07592 D4 -0.30099 0.00007 0.00000 -0.00380 -0.00380 -0.30479 D5 0.59515 -0.00002 0.00000 0.00226 0.00226 0.59740 D6 -2.91352 -0.00005 0.00000 -0.00114 -0.00114 -2.91466 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09532 0.00007 0.00000 0.00058 0.00058 2.09590 D9 -2.17298 0.00012 0.00000 0.00118 0.00118 -2.17179 D10 2.17298 -0.00012 0.00000 -0.00118 -0.00118 2.17179 D11 -2.01488 -0.00005 0.00000 -0.00060 -0.00060 -2.01549 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09532 -0.00007 0.00000 -0.00058 -0.00058 -2.09590 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01488 0.00005 0.00000 0.00060 0.00060 2.01549 D16 1.13154 0.00004 0.00000 -0.00128 -0.00128 1.13026 D17 3.06829 0.00017 0.00000 -0.00231 -0.00231 3.06598 D18 -0.59818 -0.00001 0.00000 -0.00087 -0.00087 -0.59905 D19 -1.64323 0.00010 0.00000 0.00220 0.00220 -1.64103 D20 0.29353 0.00022 0.00000 0.00117 0.00117 0.29470 D21 2.91024 0.00004 0.00000 0.00261 0.00261 2.91285 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09844 0.00006 0.00000 0.00029 0.00029 -2.09814 D24 2.16800 0.00009 0.00000 0.00002 0.00002 2.16803 D25 -2.16800 -0.00009 0.00000 -0.00002 -0.00002 -2.16803 D26 2.01675 -0.00003 0.00000 0.00027 0.00027 2.01702 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09844 -0.00006 0.00000 -0.00029 -0.00029 2.09814 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01675 0.00003 0.00000 -0.00027 -0.00027 -2.01702 D31 -1.13154 -0.00004 0.00000 0.00128 0.00128 -1.13026 D32 1.64323 -0.00010 0.00000 -0.00220 -0.00220 1.64103 D33 0.59818 0.00001 0.00000 0.00087 0.00087 0.59905 D34 -2.91024 -0.00004 0.00000 -0.00261 -0.00261 -2.91285 D35 -3.06829 -0.00017 0.00000 0.00231 0.00231 -3.06598 D36 -0.29353 -0.00022 0.00000 -0.00117 -0.00117 -0.29470 D37 1.13099 0.00008 0.00000 -0.00004 -0.00004 1.13096 D38 -0.59515 0.00002 0.00000 -0.00226 -0.00226 -0.59740 D39 3.07552 -0.00010 0.00000 0.00040 0.00040 3.07592 D40 -1.64353 0.00011 0.00000 0.00336 0.00336 -1.64017 D41 2.91352 0.00005 0.00000 0.00114 0.00114 2.91466 D42 0.30099 -0.00007 0.00000 0.00380 0.00380 0.30479 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.003844 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-2.751546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895858 2.220672 1.451598 2 6 0 -0.615218 0.911271 1.790135 3 6 0 -0.684653 -0.110221 0.863521 4 6 0 0.866751 0.385041 -0.535212 5 6 0 1.395661 1.553213 -0.022856 6 6 0 0.652734 2.715037 0.055400 7 1 0 -0.772592 2.996469 2.183556 8 1 0 -0.017229 0.743168 2.669089 9 1 0 2.252826 1.467849 0.622426 10 1 0 -0.071240 2.919907 -0.711304 11 1 0 1.077863 3.587199 0.515202 12 1 0 -1.653969 2.414645 0.715671 13 1 0 -0.392054 -1.103995 1.146314 14 1 0 -1.429951 -0.062519 0.091510 15 1 0 0.156999 0.444090 -1.339271 16 1 0 1.451406 -0.515498 -0.515735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381267 0.000000 3 C 2.413194 1.380898 0.000000 4 C 3.228583 2.807203 2.146763 0.000000 5 C 2.805455 2.782564 2.807203 1.380898 0.000000 6 C 2.142872 2.805455 3.228583 2.413194 1.381267 7 H 1.073694 2.127816 3.376648 4.110804 3.413586 8 H 2.106488 1.076294 2.105660 3.343234 3.146267 9 H 3.341928 3.146267 3.343234 2.105660 1.076294 10 H 2.418072 3.253879 3.469587 2.708576 2.119814 11 H 2.576783 3.413586 4.110804 3.376648 2.127816 12 H 1.074219 2.119814 2.708576 3.469587 3.253879 13 H 3.376452 2.127347 1.073858 2.574752 3.409346 14 H 2.710730 2.120704 1.074126 2.422382 3.256955 15 H 3.471844 3.256955 2.422382 1.074126 2.120704 16 H 4.106906 3.409346 2.574752 1.073858 2.127347 6 7 8 9 10 6 C 0.000000 7 H 2.576783 0.000000 8 H 3.341928 2.425630 0.000000 9 H 2.106488 3.731885 3.141200 0.000000 10 H 1.074219 2.979593 4.020966 3.047720 0.000000 11 H 1.073694 2.560577 3.731885 2.425630 1.808323 12 H 2.418072 1.808323 3.047720 4.020966 2.190109 13 H 4.106906 4.246703 2.423087 3.726155 4.443586 14 H 3.471844 3.763800 3.047758 4.023276 3.374238 15 H 2.710730 4.448493 4.023276 3.047758 2.564392 16 H 3.376452 4.956436 3.726155 2.423087 3.762806 11 12 13 14 15 11 H 0.000000 12 H 2.979593 0.000000 13 H 4.956436 3.762806 0.000000 14 H 4.448493 2.564392 1.809561 0.000000 15 H 3.763800 3.374238 2.979288 2.195951 0.000000 16 H 4.246703 4.443586 2.550898 2.979288 1.809561 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178214 1.206674 -1.071436 2 6 0 -0.413253 0.000124 -1.391282 3 6 0 0.178214 -1.206519 -1.073382 4 6 0 0.178214 -1.206519 1.073382 5 6 0 -0.413253 0.000124 1.391282 6 6 0 0.178214 1.206674 1.071436 7 1 0 -0.339611 2.123766 -1.280288 8 1 0 -1.474504 -0.000243 -1.570600 9 1 0 -1.474504 -0.000243 1.570600 10 1 0 1.249593 1.281062 1.095055 11 1 0 -0.339611 2.123766 1.280288 12 1 0 1.249593 1.281062 -1.095055 13 1 0 -0.343828 -2.122932 -1.275449 14 1 0 1.249307 -1.283328 -1.097976 15 1 0 1.249307 -1.283328 1.097976 16 1 0 -0.343828 -2.122932 1.275449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346120 3.7484039 2.3755016 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7228786134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974194 0.000000 0.000000 0.225712 Ang= 26.09 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602795534 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170764 0.000473392 -0.000707006 2 6 0.000226077 -0.000623243 -0.000049254 3 6 0.000248658 0.000176890 0.000166664 4 6 0.000086901 0.000125251 0.000312503 5 6 0.000151370 -0.000647092 0.000018101 6 6 -0.000831250 0.000153514 0.000196402 7 1 0.000141573 0.000171026 0.000051734 8 1 0.000094326 0.000063589 0.000031590 9 1 0.000004347 0.000034865 0.000112714 10 1 0.000082780 0.000053282 -0.000094665 11 1 -0.000014610 0.000121168 0.000192547 12 1 -0.000110598 -0.000008451 0.000079684 13 1 -0.000264037 -0.000094134 -0.000014706 14 1 0.000066486 0.000023931 -0.000075542 15 1 -0.000082078 -0.000023496 0.000058403 16 1 0.000029292 -0.000000493 -0.000279168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831250 RMS 0.000249169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713240 RMS 0.000134056 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 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06634 0.00583 0.01402 0.01738 0.01981 Eigenvalues --- 0.02074 0.04065 0.04215 0.05258 0.05971 Eigenvalues --- 0.06279 0.06416 0.06588 0.07237 0.07850 Eigenvalues --- 0.07910 0.08282 0.08524 0.08686 0.09071 Eigenvalues --- 0.09525 0.12617 0.14988 0.15301 0.15893 Eigenvalues --- 0.17641 0.19255 0.24275 0.34421 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34445 0.34500 Eigenvalues --- 0.34598 0.35256 0.38559 0.38896 0.40673 Eigenvalues --- 0.44358 0.463051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 D39 1 0.54926 -0.54461 0.15763 -0.15763 -0.14217 D3 R13 R1 D17 D35 1 0.14217 -0.13836 -0.13836 0.13648 -0.13648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03696 -0.13836 -0.00051 -0.06634 2 R2 -0.60704 0.54926 0.00000 0.00583 3 R3 0.00061 0.00209 0.00000 0.01402 4 R4 -0.00029 -0.00070 -0.00019 0.01738 5 R5 -0.04910 0.10464 0.00000 0.01981 6 R6 -0.00250 -0.00244 0.00026 0.02074 7 R7 0.50758 -0.54461 0.00000 0.04065 8 R8 -0.00686 0.00280 0.00019 0.04215 9 R9 -0.00582 0.00393 0.00000 0.05258 10 R10 -0.04910 0.10464 0.00010 0.05971 11 R11 -0.00582 0.00393 0.00000 0.06279 12 R12 -0.00686 0.00280 0.00000 0.06416 13 R13 0.03696 -0.13836 0.00000 0.06588 14 R14 -0.00250 -0.00244 -0.00001 0.07237 15 R15 -0.00029 -0.00070 0.00000 0.07850 16 R16 0.00061 0.00209 -0.00003 0.07910 17 A1 0.13871 -0.08386 0.00000 0.08282 18 A2 -0.02245 0.03698 0.00006 0.08524 19 A3 0.00926 0.04422 0.00000 0.08686 20 A4 -0.13208 -0.02393 -0.00005 0.09071 21 A5 -0.00390 -0.09265 0.00012 0.09525 22 A6 0.01004 0.02113 -0.00045 0.12617 23 A7 -0.00605 -0.00818 0.00000 0.14988 24 A8 -0.03876 0.00912 0.00009 0.15301 25 A9 0.00117 0.00382 0.00000 0.15893 26 A10 -0.07294 0.10942 -0.00036 0.17641 27 A11 0.03580 -0.04450 0.00000 0.19255 28 A12 0.02664 -0.04113 -0.00018 0.24275 29 A13 -0.07240 0.04388 0.00001 0.34421 30 A14 -0.00062 0.06878 0.00000 0.34436 31 A15 0.01215 -0.02703 0.00000 0.34436 32 A16 -0.07294 0.10942 0.00000 0.34441 33 A17 -0.00062 0.06878 0.00000 0.34441 34 A18 -0.07240 0.04388 0.00000 0.34445 35 A19 0.02664 -0.04113 0.00000 0.34500 36 A20 0.03580 -0.04450 0.00000 0.34598 37 A21 0.01215 -0.02703 -0.00012 0.35256 38 A22 -0.00605 -0.00818 0.00000 0.38559 39 A23 0.00117 0.00382 0.00037 0.38896 40 A24 -0.03876 0.00912 0.00000 0.40673 41 A25 0.13871 -0.08386 -0.00029 0.44358 42 A26 -0.00390 -0.09265 0.00074 0.46305 43 A27 -0.13208 -0.02393 0.000001000.00000 44 A28 0.00926 0.04422 0.000001000.00000 45 A29 -0.02245 0.03698 0.000001000.00000 46 A30 0.01004 0.02113 0.000001000.00000 47 D1 0.01228 0.07097 0.000001000.00000 48 D2 -0.12041 0.08643 0.000001000.00000 49 D3 0.08990 0.14217 0.000001000.00000 50 D4 -0.04279 0.15763 0.000001000.00000 51 D5 0.09329 -0.07452 0.000001000.00000 52 D6 -0.03940 -0.05906 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03117 0.00566 0.000001000.00000 55 D9 0.02488 0.00317 0.000001000.00000 56 D10 -0.02488 -0.00317 0.000001000.00000 57 D11 0.00629 0.00249 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03117 -0.00566 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00629 -0.00249 0.000001000.00000 62 D16 -0.11889 0.02641 0.000001000.00000 63 D17 -0.24300 0.13648 0.000001000.00000 64 D18 -0.08324 -0.10737 0.000001000.00000 65 D19 0.02179 0.00988 0.000001000.00000 66 D20 -0.10232 0.11995 0.000001000.00000 67 D21 0.05744 -0.12390 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01556 0.00508 0.000001000.00000 70 D24 -0.01940 0.01228 0.000001000.00000 71 D25 0.01940 -0.01228 0.000001000.00000 72 D26 0.00384 -0.00720 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01556 -0.00508 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00384 0.00720 0.000001000.00000 77 D31 0.11889 -0.02641 0.000001000.00000 78 D32 -0.02179 -0.00988 0.000001000.00000 79 D33 0.08324 0.10737 0.000001000.00000 80 D34 -0.05744 0.12390 0.000001000.00000 81 D35 0.24300 -0.13648 0.000001000.00000 82 D36 0.10232 -0.11995 0.000001000.00000 83 D37 -0.01228 -0.07097 0.000001000.00000 84 D38 -0.09329 0.07452 0.000001000.00000 85 D39 -0.08990 -0.14217 0.000001000.00000 86 D40 0.12041 -0.08643 0.000001000.00000 87 D41 0.03940 0.05906 0.000001000.00000 88 D42 0.04279 -0.15763 0.000001000.00000 RFO step: Lambda0=3.856469157D-06 Lambda=-1.08147921D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164432 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 0.00054 0.00000 0.00004 0.00004 2.61026 R2 4.04944 -0.00071 0.00000 -0.00388 -0.00388 4.04556 R3 2.02899 0.00018 0.00000 0.00021 0.00021 2.02919 R4 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R5 2.60952 -0.00015 0.00000 0.00090 0.00090 2.61042 R6 2.03390 0.00007 0.00000 -0.00008 -0.00008 2.03383 R7 4.05679 -0.00008 0.00000 -0.01005 -0.01005 4.04674 R8 2.02930 0.00001 0.00000 0.00008 0.00008 2.02938 R9 2.02980 0.00001 0.00000 0.00015 0.00015 2.02995 R10 2.60952 -0.00015 0.00000 0.00090 0.00090 2.61042 R11 2.02980 0.00001 0.00000 0.00015 0.00015 2.02995 R12 2.02930 0.00001 0.00000 0.00008 0.00008 2.02938 R13 2.61022 0.00054 0.00000 0.00004 0.00004 2.61026 R14 2.03390 0.00007 0.00000 -0.00008 -0.00008 2.03383 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R16 2.02899 0.00018 0.00000 0.00021 0.00021 2.02919 A1 1.80448 0.00000 0.00000 0.00036 0.00036 1.80484 A2 2.08811 0.00004 0.00000 -0.00004 -0.00004 2.08807 A3 2.07427 -0.00002 0.00000 0.00054 0.00054 2.07481 A4 1.76656 -0.00014 0.00000 -0.00258 -0.00258 1.76398 A5 1.59278 0.00013 0.00000 0.00135 0.00135 1.59413 A6 2.00158 -0.00001 0.00000 -0.00001 -0.00001 2.00157 A7 2.12535 -0.00005 0.00000 -0.00049 -0.00050 2.12486 A8 2.05003 0.00001 0.00000 -0.00040 -0.00040 2.04963 A9 2.04923 0.00005 0.00000 -0.00047 -0.00048 2.04876 A10 1.80309 -0.00006 0.00000 0.00149 0.00150 1.80459 A11 2.08766 0.00006 0.00000 -0.00010 -0.00010 2.08755 A12 2.07639 -0.00002 0.00000 -0.00128 -0.00128 2.07510 A13 1.76009 0.00009 0.00000 0.00144 0.00144 1.76154 A14 1.59369 0.00000 0.00000 0.00159 0.00159 1.59528 A15 2.00362 -0.00006 0.00000 -0.00095 -0.00095 2.00266 A16 1.80309 -0.00006 0.00000 0.00149 0.00150 1.80459 A17 1.59369 0.00000 0.00000 0.00159 0.00159 1.59528 A18 1.76009 0.00009 0.00000 0.00144 0.00144 1.76154 A19 2.07639 -0.00002 0.00000 -0.00128 -0.00128 2.07510 A20 2.08766 0.00006 0.00000 -0.00010 -0.00010 2.08755 A21 2.00362 -0.00006 0.00000 -0.00095 -0.00095 2.00266 A22 2.12535 -0.00005 0.00000 -0.00049 -0.00050 2.12486 A23 2.04923 0.00005 0.00000 -0.00047 -0.00048 2.04876 A24 2.05003 0.00001 0.00000 -0.00040 -0.00040 2.04963 A25 1.80448 0.00000 0.00000 0.00036 0.00036 1.80484 A26 1.59278 0.00013 0.00000 0.00135 0.00135 1.59413 A27 1.76656 -0.00014 0.00000 -0.00258 -0.00258 1.76398 A28 2.07427 -0.00002 0.00000 0.00054 0.00054 2.07481 A29 2.08811 0.00004 0.00000 -0.00004 -0.00004 2.08807 A30 2.00158 -0.00001 0.00000 -0.00001 -0.00001 2.00157 D1 -1.13096 -0.00010 0.00000 0.00196 0.00195 -1.12900 D2 1.64017 -0.00006 0.00000 -0.00230 -0.00230 1.63787 D3 -3.07592 0.00005 0.00000 0.00494 0.00494 -3.07098 D4 -0.30479 0.00009 0.00000 0.00069 0.00069 -0.30411 D5 0.59740 0.00004 0.00000 0.00395 0.00395 0.60135 D6 -2.91466 0.00008 0.00000 -0.00031 -0.00031 -2.91496 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09590 0.00001 0.00000 0.00101 0.00101 2.09691 D9 -2.17179 0.00002 0.00000 0.00100 0.00100 -2.17080 D10 2.17179 -0.00002 0.00000 -0.00100 -0.00100 2.17080 D11 -2.01549 0.00000 0.00000 0.00001 0.00001 -2.01548 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09590 -0.00001 0.00000 -0.00101 -0.00101 -2.09691 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01549 0.00000 0.00000 -0.00001 -0.00001 2.01548 D16 1.13026 0.00007 0.00000 -0.00138 -0.00138 1.12888 D17 3.06598 0.00018 0.00000 0.00141 0.00141 3.06739 D18 -0.59905 0.00012 0.00000 -0.00374 -0.00374 -0.60279 D19 -1.64103 0.00004 0.00000 0.00286 0.00285 -1.63817 D20 0.29470 0.00014 0.00000 0.00565 0.00564 0.30034 D21 2.91285 0.00008 0.00000 0.00049 0.00049 2.91334 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09814 0.00003 0.00000 0.00063 0.00063 -2.09751 D24 2.16803 0.00008 0.00000 0.00108 0.00108 2.16910 D25 -2.16803 -0.00008 0.00000 -0.00108 -0.00108 -2.16910 D26 2.01702 -0.00005 0.00000 -0.00045 -0.00045 2.01657 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09814 -0.00003 0.00000 -0.00063 -0.00063 2.09751 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01702 0.00005 0.00000 0.00045 0.00045 -2.01657 D31 -1.13026 -0.00007 0.00000 0.00138 0.00138 -1.12888 D32 1.64103 -0.00004 0.00000 -0.00286 -0.00285 1.63817 D33 0.59905 -0.00012 0.00000 0.00374 0.00374 0.60279 D34 -2.91285 -0.00008 0.00000 -0.00049 -0.00049 -2.91334 D35 -3.06598 -0.00018 0.00000 -0.00141 -0.00141 -3.06739 D36 -0.29470 -0.00014 0.00000 -0.00565 -0.00564 -0.30034 D37 1.13096 0.00010 0.00000 -0.00196 -0.00195 1.12900 D38 -0.59740 -0.00004 0.00000 -0.00395 -0.00395 -0.60135 D39 3.07592 -0.00005 0.00000 -0.00494 -0.00494 3.07098 D40 -1.64017 0.00006 0.00000 0.00230 0.00230 -1.63787 D41 2.91466 -0.00008 0.00000 0.00031 0.00031 2.91496 D42 0.30479 -0.00009 0.00000 -0.00069 -0.00069 0.30411 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.005861 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-3.478810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895414 2.220790 1.450556 2 6 0 -0.615009 0.911446 1.789599 3 6 0 -0.682442 -0.109927 0.861995 4 6 0 0.865118 0.384108 -0.533271 5 6 0 1.395089 1.553138 -0.022688 6 6 0 0.651694 2.714680 0.055697 7 1 0 -0.769491 2.997225 2.181545 8 1 0 -0.015360 0.744072 2.667511 9 1 0 2.250957 1.467559 0.624220 10 1 0 -0.071269 2.920716 -0.711697 11 1 0 1.075579 3.586235 0.518046 12 1 0 -1.654607 2.415260 0.715827 13 1 0 -0.391370 -1.104045 1.145319 14 1 0 -1.429014 -0.062514 0.091091 15 1 0 0.156561 0.443656 -1.338450 16 1 0 1.450456 -0.516071 -0.515255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381289 0.000000 3 C 2.413297 1.381375 0.000000 4 C 3.226212 2.804387 2.141444 0.000000 5 C 2.804034 2.781483 2.804387 1.381375 0.000000 6 C 2.140818 2.804034 3.226212 2.413297 1.381289 7 H 1.073803 2.127901 3.376860 4.107378 3.410196 8 H 2.106222 1.076254 2.105754 3.339136 3.143426 9 H 3.339137 3.143426 3.339136 2.105754 1.076254 10 H 2.417530 3.254121 3.469127 2.709804 2.120190 11 H 2.572708 3.410196 4.107378 3.376860 2.127901 12 H 1.074253 2.120190 2.709804 3.469127 3.254121 13 H 3.376649 2.127749 1.073902 2.571192 3.408269 14 H 2.710415 2.120408 1.074203 2.419161 3.255585 15 H 3.470361 3.255585 2.419161 1.074203 2.120408 16 H 4.105840 3.408269 2.571192 1.073902 2.127749 6 7 8 9 10 6 C 0.000000 7 H 2.572708 0.000000 8 H 3.339137 2.425196 0.000000 9 H 2.106222 3.726693 3.136027 0.000000 10 H 1.074253 2.977284 4.019945 3.047798 0.000000 11 H 1.073803 2.553125 3.726693 2.425196 1.808436 12 H 2.417530 1.808436 3.047798 4.019945 2.190953 13 H 4.105840 4.247018 2.423632 3.723786 4.444061 14 H 3.470361 3.763904 3.047448 4.020887 3.374553 15 H 2.710415 4.446195 4.020887 3.047448 2.565259 16 H 3.376649 4.954204 3.723786 2.423632 3.763740 11 12 13 14 15 11 H 0.000000 12 H 2.977284 0.000000 13 H 4.954204 3.763740 0.000000 14 H 4.446195 2.565259 1.809113 0.000000 15 H 3.763904 3.374553 2.977367 2.194047 0.000000 16 H 4.247018 4.444061 2.548635 2.977367 1.809113 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178177 1.206653 -1.070409 2 6 0 -0.413064 0.000095 -1.390741 3 6 0 0.178177 -1.206644 -1.070722 4 6 0 0.178177 -1.206644 1.070722 5 6 0 -0.413064 0.000095 1.390741 6 6 0 0.178177 1.206653 1.070409 7 1 0 -0.341017 2.123709 -1.276562 8 1 0 -1.474618 -0.000339 -1.568014 9 1 0 -1.474618 -0.000339 1.568014 10 1 0 1.249471 1.282283 1.095476 11 1 0 -0.341017 2.123709 1.276562 12 1 0 1.249471 1.282283 -1.095476 13 1 0 -0.342921 -2.123307 -1.274318 14 1 0 1.249341 -1.282975 -1.097023 15 1 0 1.249341 -1.282975 1.097023 16 1 0 -0.342921 -2.123307 1.274318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342160 3.7560074 2.3783668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7973438653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000099 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799859 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076755 0.000127303 -0.000237297 2 6 0.000336751 -0.000165675 -0.000080930 3 6 0.000115551 0.000108764 -0.000070880 4 6 -0.000108158 0.000037348 0.000130814 5 6 -0.000035958 -0.000284656 0.000255101 6 6 -0.000262499 0.000068007 -0.000069831 7 1 0.000001433 0.000065185 0.000072711 8 1 0.000044671 0.000043223 0.000119259 9 1 0.000095908 0.000059579 0.000073064 10 1 0.000040011 -0.000012312 -0.000033961 11 1 0.000046674 0.000079627 0.000031922 12 1 -0.000029657 -0.000034553 0.000028851 13 1 -0.000198394 -0.000059461 0.000013961 14 1 0.000025733 -0.000014767 -0.000043423 15 1 -0.000037114 -0.000034830 0.000013239 16 1 0.000041804 0.000017218 -0.000202600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336751 RMS 0.000117686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187014 RMS 0.000063876 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 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05603 0.00583 0.01400 0.01735 0.01848 Eigenvalues --- 0.01984 0.04074 0.04487 0.05254 0.05262 Eigenvalues --- 0.06274 0.06416 0.06594 0.07231 0.07853 Eigenvalues --- 0.07891 0.08283 0.08447 0.08682 0.08860 Eigenvalues --- 0.09583 0.11935 0.14967 0.15225 0.15909 Eigenvalues --- 0.17560 0.19262 0.24142 0.34421 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34446 0.34511 Eigenvalues --- 0.34598 0.35283 0.38552 0.38610 0.40673 Eigenvalues --- 0.44083 0.458441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D42 D39 1 0.54870 -0.52447 -0.18471 0.18471 0.15397 D3 D17 D35 D34 D21 1 -0.15397 -0.13971 0.13971 -0.13039 0.13039 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03694 0.12671 0.00004 -0.05603 2 R2 -0.60747 -0.52447 0.00000 0.00583 3 R3 0.00062 -0.00575 0.00000 0.01400 4 R4 -0.00029 0.00036 -0.00004 0.01735 5 R5 -0.04899 -0.10109 0.00007 0.01848 6 R6 -0.00250 0.00226 0.00000 0.01984 7 R7 0.50675 0.54870 0.00000 0.04074 8 R8 -0.00686 -0.00302 -0.00010 0.04487 9 R9 -0.00581 -0.00447 -0.00014 0.05254 10 R10 -0.04899 -0.10109 0.00000 0.05262 11 R11 -0.00581 -0.00447 0.00000 0.06274 12 R12 -0.00686 -0.00302 0.00000 0.06416 13 R13 0.03694 0.12671 0.00000 0.06594 14 R14 -0.00250 0.00226 0.00006 0.07231 15 R15 -0.00029 0.00036 0.00000 0.07853 16 R16 0.00062 -0.00575 -0.00006 0.07891 17 A1 0.13875 0.09054 0.00000 0.08283 18 A2 -0.02229 -0.04125 0.00006 0.08447 19 A3 0.00915 -0.04911 0.00000 0.08682 20 A4 -0.13225 0.04418 0.00005 0.08860 21 A5 -0.00396 0.09178 -0.00006 0.09583 22 A6 0.01002 -0.02531 -0.00012 0.11935 23 A7 -0.00612 0.00530 0.00000 0.14967 24 A8 -0.03914 -0.01122 0.00005 0.15225 25 A9 0.00098 -0.00398 0.00000 0.15909 26 A10 -0.07281 -0.09998 -0.00023 0.17560 27 A11 0.03608 0.04532 0.00000 0.19262 28 A12 0.02679 0.03919 -0.00021 0.24142 29 A13 -0.07227 -0.04029 -0.00002 0.34421 30 A14 -0.00061 -0.07772 0.00000 0.34436 31 A15 0.01230 0.02664 0.00000 0.34436 32 A16 -0.07281 -0.09998 0.00000 0.34441 33 A17 -0.00061 -0.07772 0.00000 0.34441 34 A18 -0.07227 -0.04029 0.00000 0.34446 35 A19 0.02679 0.03919 0.00000 0.34511 36 A20 0.03608 0.04532 0.00000 0.34598 37 A21 0.01230 0.02664 0.00004 0.35283 38 A22 -0.00612 0.00530 0.00000 0.38552 39 A23 0.00098 -0.00398 0.00031 0.38610 40 A24 -0.03914 -0.01122 0.00000 0.40673 41 A25 0.13875 0.09054 -0.00007 0.44083 42 A26 -0.00396 0.09178 0.00029 0.45844 43 A27 -0.13225 0.04418 0.000001000.00000 44 A28 0.00915 -0.04911 0.000001000.00000 45 A29 -0.02229 -0.04125 0.000001000.00000 46 A30 0.01002 -0.02531 0.000001000.00000 47 D1 0.01249 -0.05494 0.000001000.00000 48 D2 -0.12046 -0.08568 0.000001000.00000 49 D3 0.09027 -0.15397 0.000001000.00000 50 D4 -0.04269 -0.18471 0.000001000.00000 51 D5 0.09364 0.09200 0.000001000.00000 52 D6 -0.03932 0.06126 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03134 -0.00961 0.000001000.00000 55 D9 0.02497 -0.00940 0.000001000.00000 56 D10 -0.02497 0.00940 0.000001000.00000 57 D11 0.00637 -0.00020 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03134 0.00961 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00637 0.00020 0.000001000.00000 62 D16 -0.11905 -0.04102 0.000001000.00000 63 D17 -0.24287 -0.13971 0.000001000.00000 64 D18 -0.08367 0.09819 0.000001000.00000 65 D19 0.02202 -0.00882 0.000001000.00000 66 D20 -0.10180 -0.10751 0.000001000.00000 67 D21 0.05741 0.13039 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01558 -0.00162 0.000001000.00000 70 D24 -0.01942 -0.00659 0.000001000.00000 71 D25 0.01942 0.00659 0.000001000.00000 72 D26 0.00384 0.00496 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01558 0.00162 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00384 -0.00496 0.000001000.00000 77 D31 0.11905 0.04102 0.000001000.00000 78 D32 -0.02202 0.00882 0.000001000.00000 79 D33 0.08367 -0.09819 0.000001000.00000 80 D34 -0.05741 -0.13039 0.000001000.00000 81 D35 0.24287 0.13971 0.000001000.00000 82 D36 0.10180 0.10751 0.000001000.00000 83 D37 -0.01249 0.05494 0.000001000.00000 84 D38 -0.09364 -0.09200 0.000001000.00000 85 D39 -0.09027 0.15397 0.000001000.00000 86 D40 0.12046 0.08568 0.000001000.00000 87 D41 0.03932 -0.06126 0.000001000.00000 88 D42 0.04269 0.18471 0.000001000.00000 RFO step: Lambda0=2.392665819D-08 Lambda=-2.31395729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058931 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61026 0.00016 0.00000 0.00027 0.00027 2.61053 R2 4.04556 -0.00019 0.00000 -0.00134 -0.00134 4.04422 R3 2.02919 0.00010 0.00000 0.00008 0.00008 2.02928 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R5 2.61042 0.00002 0.00000 0.00021 0.00021 2.61063 R6 2.03383 0.00012 0.00000 0.00016 0.00016 2.03398 R7 4.04674 -0.00012 0.00000 -0.00180 -0.00180 4.04495 R8 2.02938 0.00000 0.00000 0.00003 0.00003 2.02941 R9 2.02995 0.00001 0.00000 0.00006 0.00006 2.03001 R10 2.61042 0.00002 0.00000 0.00021 0.00021 2.61063 R11 2.02995 0.00001 0.00000 0.00006 0.00006 2.03001 R12 2.02938 0.00000 0.00000 0.00003 0.00003 2.02941 R13 2.61026 0.00016 0.00000 0.00027 0.00027 2.61053 R14 2.03383 0.00012 0.00000 0.00016 0.00016 2.03398 R15 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R16 2.02919 0.00010 0.00000 0.00008 0.00008 2.02928 A1 1.80484 -0.00002 0.00000 0.00016 0.00016 1.80500 A2 2.08807 0.00001 0.00000 -0.00007 -0.00007 2.08800 A3 2.07481 -0.00003 0.00000 -0.00029 -0.00029 2.07452 A4 1.76398 -0.00001 0.00000 0.00002 0.00002 1.76400 A5 1.59413 0.00006 0.00000 0.00088 0.00088 1.59501 A6 2.00157 0.00000 0.00000 -0.00018 -0.00018 2.00139 A7 2.12486 -0.00009 0.00000 -0.00046 -0.00046 2.12439 A8 2.04963 0.00001 0.00000 -0.00019 -0.00019 2.04944 A9 2.04876 0.00011 0.00000 0.00048 0.00048 2.04923 A10 1.80459 -0.00002 0.00000 0.00026 0.00026 1.80485 A11 2.08755 0.00001 0.00000 0.00024 0.00024 2.08779 A12 2.07510 0.00000 0.00000 -0.00033 -0.00033 2.07477 A13 1.76154 0.00007 0.00000 0.00142 0.00142 1.76296 A14 1.59528 0.00001 0.00000 -0.00025 -0.00025 1.59503 A15 2.00266 -0.00005 0.00000 -0.00068 -0.00068 2.00199 A16 1.80459 -0.00002 0.00000 0.00026 0.00026 1.80485 A17 1.59528 0.00001 0.00000 -0.00025 -0.00025 1.59503 A18 1.76154 0.00007 0.00000 0.00142 0.00142 1.76296 A19 2.07510 0.00000 0.00000 -0.00033 -0.00033 2.07477 A20 2.08755 0.00001 0.00000 0.00024 0.00024 2.08779 A21 2.00266 -0.00005 0.00000 -0.00068 -0.00068 2.00199 A22 2.12486 -0.00009 0.00000 -0.00046 -0.00046 2.12439 A23 2.04876 0.00011 0.00000 0.00048 0.00048 2.04923 A24 2.04963 0.00001 0.00000 -0.00019 -0.00019 2.04944 A25 1.80484 -0.00002 0.00000 0.00016 0.00016 1.80500 A26 1.59413 0.00006 0.00000 0.00088 0.00088 1.59501 A27 1.76398 -0.00001 0.00000 0.00002 0.00002 1.76400 A28 2.07481 -0.00003 0.00000 -0.00029 -0.00029 2.07452 A29 2.08807 0.00001 0.00000 -0.00007 -0.00007 2.08800 A30 2.00157 0.00000 0.00000 -0.00018 -0.00018 2.00139 D1 -1.12900 -0.00009 0.00000 0.00021 0.00021 -1.12879 D2 1.63787 0.00001 0.00000 -0.00020 -0.00020 1.63767 D3 -3.07098 -0.00007 0.00000 0.00011 0.00011 -3.07087 D4 -0.30411 0.00003 0.00000 -0.00030 -0.00030 -0.30441 D5 0.60135 -0.00004 0.00000 0.00126 0.00126 0.60261 D6 -2.91496 0.00007 0.00000 0.00085 0.00085 -2.91411 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09691 -0.00001 0.00000 -0.00002 -0.00002 2.09689 D9 -2.17080 0.00000 0.00000 0.00000 0.00000 -2.17080 D10 2.17080 0.00000 0.00000 0.00000 0.00000 2.17080 D11 -2.01548 -0.00002 0.00000 -0.00002 -0.00002 -2.01550 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09691 0.00001 0.00000 0.00002 0.00002 -2.09689 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01548 0.00002 0.00000 0.00002 0.00002 2.01550 D16 1.12888 0.00009 0.00000 -0.00016 -0.00016 1.12872 D17 3.06739 0.00017 0.00000 0.00190 0.00190 3.06929 D18 -0.60279 0.00009 0.00000 0.00009 0.00010 -0.60270 D19 -1.63817 0.00001 0.00000 0.00038 0.00038 -1.63779 D20 0.30034 0.00009 0.00000 0.00244 0.00244 0.30279 D21 2.91334 0.00001 0.00000 0.00064 0.00064 2.91398 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09751 0.00000 0.00000 0.00038 0.00038 -2.09713 D24 2.16910 0.00004 0.00000 0.00096 0.00096 2.17006 D25 -2.16910 -0.00004 0.00000 -0.00096 -0.00096 -2.17006 D26 2.01657 -0.00004 0.00000 -0.00058 -0.00058 2.01599 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09751 0.00000 0.00000 -0.00038 -0.00038 2.09713 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01657 0.00004 0.00000 0.00058 0.00058 -2.01599 D31 -1.12888 -0.00009 0.00000 0.00016 0.00016 -1.12872 D32 1.63817 -0.00001 0.00000 -0.00038 -0.00038 1.63779 D33 0.60279 -0.00009 0.00000 -0.00009 -0.00010 0.60270 D34 -2.91334 -0.00001 0.00000 -0.00064 -0.00064 -2.91398 D35 -3.06739 -0.00017 0.00000 -0.00190 -0.00190 -3.06929 D36 -0.30034 -0.00009 0.00000 -0.00244 -0.00244 -0.30279 D37 1.12900 0.00009 0.00000 -0.00021 -0.00021 1.12879 D38 -0.60135 0.00004 0.00000 -0.00126 -0.00126 -0.60261 D39 3.07098 0.00007 0.00000 -0.00011 -0.00011 3.07087 D40 -1.63787 -0.00001 0.00000 0.00020 0.00020 -1.63767 D41 2.91496 -0.00007 0.00000 -0.00085 -0.00085 2.91411 D42 0.30411 -0.00003 0.00000 0.00030 0.00030 0.30441 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-1.145054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895176 2.220764 1.450266 2 6 0 -0.614712 0.911395 1.789752 3 6 0 -0.681928 -0.109873 0.861855 4 6 0 0.864945 0.383943 -0.532792 5 6 0 1.395237 1.553040 -0.022400 6 6 0 0.651419 2.714491 0.055869 7 1 0 -0.769440 2.997387 2.181153 8 1 0 -0.014939 0.744496 2.667772 9 1 0 2.251042 1.467875 0.624783 10 1 0 -0.070831 2.920446 -0.712213 11 1 0 1.075154 3.586245 0.518084 12 1 0 -1.655022 2.414717 0.716080 13 1 0 -0.392646 -1.104491 1.145322 14 1 0 -1.428394 -0.061946 0.090838 15 1 0 0.156106 0.443881 -1.337734 16 1 0 1.450664 -0.516042 -0.516591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381434 0.000000 3 C 2.413208 1.381484 0.000000 4 C 3.225594 2.803891 2.140494 0.000000 5 C 2.803675 2.781276 2.803891 1.381484 0.000000 6 C 2.140108 2.803675 3.225594 2.413208 1.381434 7 H 1.073848 2.128027 3.376873 4.106922 3.409928 8 H 2.106302 1.076337 2.106218 3.338833 3.143146 9 H 3.338705 3.143146 3.338833 2.106218 1.076337 10 H 2.417729 3.254524 3.469000 2.709560 2.120141 11 H 2.572100 3.409928 4.106922 3.376873 2.128027 12 H 1.074250 2.120141 2.709560 3.469000 3.254524 13 H 3.376811 2.128003 1.073919 2.571583 3.409189 14 H 2.709822 2.120326 1.074233 2.418085 3.254827 15 H 3.469215 3.254827 2.418085 1.074233 2.120326 16 H 4.106288 3.409189 2.571583 1.073919 2.128003 6 7 8 9 10 6 C 0.000000 7 H 2.572100 0.000000 8 H 3.338705 2.425199 0.000000 9 H 2.106302 3.726259 3.135562 0.000000 10 H 1.074250 2.977506 4.020222 3.047723 0.000000 11 H 1.073848 2.552465 3.726259 2.425199 1.808369 12 H 2.417729 1.808369 3.047723 4.020222 2.192133 13 H 4.106288 4.247390 2.424720 3.725200 4.444561 14 H 3.469215 3.763398 3.047752 4.020411 3.373801 15 H 2.709822 4.445177 4.020411 3.047752 2.564401 16 H 3.376811 4.954884 3.725200 2.424720 3.763332 11 12 13 14 15 11 H 0.000000 12 H 2.977506 0.000000 13 H 4.954884 3.763332 0.000000 14 H 4.445177 2.564401 1.808759 0.000000 15 H 3.763398 3.373801 2.977272 2.192559 0.000000 16 H 4.247390 4.444561 2.550690 2.977272 1.808759 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178189 1.206598 -1.070054 2 6 0 -0.413270 0.000048 -1.390638 3 6 0 0.178189 -1.206610 -1.070247 4 6 0 0.178189 -1.206610 1.070247 5 6 0 -0.413270 0.000048 1.390638 6 6 0 0.178189 1.206598 1.070054 7 1 0 -0.340891 2.123764 -1.276233 8 1 0 -1.474930 -0.000040 -1.567781 9 1 0 -1.474930 -0.000040 1.567781 10 1 0 1.249471 1.282046 1.096066 11 1 0 -0.340891 2.123764 1.276233 12 1 0 1.249471 1.282046 -1.096066 13 1 0 -0.341734 -2.123626 -1.275345 14 1 0 1.249432 -1.282355 -1.096280 15 1 0 1.249432 -1.282355 1.096280 16 1 0 -0.341734 -2.123626 1.275345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342825 3.7572178 2.3789770 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8075578554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801460 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088164 0.000046548 -0.000150358 2 6 0.000332450 -0.000080988 -0.000109153 3 6 -0.000005550 0.000087958 0.000007968 4 6 -0.000021578 0.000082841 0.000022419 5 6 -0.000090583 -0.000216035 0.000272250 6 6 -0.000153192 0.000025789 -0.000091729 7 1 0.000006549 0.000040333 0.000058392 8 1 -0.000002148 -0.000002775 0.000060091 9 1 0.000057610 0.000016302 0.000006214 10 1 -0.000013012 -0.000019073 -0.000005338 11 1 0.000041248 0.000051410 0.000027107 12 1 0.000001912 -0.000014308 -0.000018793 13 1 -0.000086002 -0.000027831 0.000012350 14 1 0.000008978 0.000004702 -0.000011987 15 1 -0.000013255 -0.000002396 0.000008059 16 1 0.000024738 0.000007522 -0.000087492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332450 RMS 0.000088320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157403 RMS 0.000042044 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 15 16 17 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 --- -0.05697 0.00583 0.01400 0.01753 0.01985 Eigenvalues --- 0.02499 0.04075 0.04089 0.04915 0.05262 Eigenvalues --- 0.06273 0.06419 0.06597 0.07215 0.07828 Eigenvalues --- 0.07851 0.08283 0.08421 0.08683 0.08875 Eigenvalues --- 0.09576 0.11590 0.14964 0.15229 0.15912 Eigenvalues --- 0.16782 0.19262 0.23730 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34446 0.34518 Eigenvalues --- 0.34598 0.35281 0.37912 0.38551 0.40671 Eigenvalues --- 0.44045 0.457601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 D3 1 0.54283 -0.52819 0.19072 -0.19072 0.14716 D39 D34 D21 R13 R1 1 -0.14716 0.14705 -0.14705 -0.12989 -0.12989 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03696 -0.12989 -0.00006 -0.05697 2 R2 -0.60772 0.54283 0.00000 0.00583 3 R3 0.00063 0.00545 0.00000 0.01400 4 R4 -0.00030 -0.00078 0.00000 0.01753 5 R5 -0.04898 0.10173 0.00000 0.01985 6 R6 -0.00249 -0.00217 0.00009 0.02499 7 R7 0.50657 -0.52819 0.00000 0.04075 8 R8 -0.00686 0.00279 -0.00009 0.04089 9 R9 -0.00581 0.00428 0.00005 0.04915 10 R10 -0.04898 0.10173 0.00000 0.05262 11 R11 -0.00581 0.00428 0.00000 0.06273 12 R12 -0.00686 0.00279 0.00000 0.06419 13 R13 0.03696 -0.12989 0.00000 0.06597 14 R14 -0.00249 -0.00217 0.00002 0.07215 15 R15 -0.00030 -0.00078 -0.00003 0.07828 16 R16 0.00063 0.00545 0.00000 0.07851 17 A1 0.13883 -0.09317 0.00000 0.08283 18 A2 -0.02233 0.04180 0.00004 0.08421 19 A3 0.00905 0.05149 0.00000 0.08683 20 A4 -0.13216 -0.04061 0.00000 0.08875 21 A5 -0.00393 -0.10244 -0.00001 0.09576 22 A6 0.01005 0.02749 -0.00012 0.11590 23 A7 -0.00618 -0.00064 0.00000 0.14964 24 A8 -0.03918 0.01318 0.00001 0.15229 25 A9 0.00101 0.00183 0.00000 0.15912 26 A10 -0.07272 0.09656 -0.00019 0.16782 27 A11 0.03625 -0.05041 0.00000 0.19262 28 A12 0.02681 -0.03296 -0.00014 0.23730 29 A13 -0.07211 0.02344 0.00001 0.34423 30 A14 -0.00074 0.08327 0.00000 0.34436 31 A15 0.01230 -0.01988 0.00000 0.34436 32 A16 -0.07272 0.09656 0.00000 0.34441 33 A17 -0.00074 0.08327 0.00000 0.34441 34 A18 -0.07211 0.02344 0.00000 0.34446 35 A19 0.02681 -0.03296 0.00000 0.34518 36 A20 0.03625 -0.05041 0.00000 0.34598 37 A21 0.01230 -0.01988 0.00000 0.35281 38 A22 -0.00618 -0.00064 0.00021 0.37912 39 A23 0.00101 0.00183 0.00000 0.38551 40 A24 -0.03918 0.01318 0.00000 0.40671 41 A25 0.13883 -0.09317 -0.00010 0.44045 42 A26 -0.00393 -0.10244 0.00007 0.45760 43 A27 -0.13216 -0.04061 0.000001000.00000 44 A28 0.00905 0.05149 0.000001000.00000 45 A29 -0.02233 0.04180 0.000001000.00000 46 A30 0.01005 0.02749 0.000001000.00000 47 D1 0.01258 0.05100 0.000001000.00000 48 D2 -0.12037 0.09457 0.000001000.00000 49 D3 0.09022 0.14716 0.000001000.00000 50 D4 -0.04273 0.19072 0.000001000.00000 51 D5 0.09379 -0.10935 0.000001000.00000 52 D6 -0.03917 -0.06579 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03140 0.00840 0.000001000.00000 55 D9 0.02496 0.00835 0.000001000.00000 56 D10 -0.02496 -0.00835 0.000001000.00000 57 D11 0.00645 0.00006 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03140 -0.00840 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00645 -0.00006 0.000001000.00000 62 D16 -0.11919 0.04460 0.000001000.00000 63 D17 -0.24277 0.11759 0.000001000.00000 64 D18 -0.08375 -0.10117 0.000001000.00000 65 D19 0.02196 -0.00128 0.000001000.00000 66 D20 -0.10162 0.07171 0.000001000.00000 67 D21 0.05741 -0.14705 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01559 -0.00589 0.000001000.00000 70 D24 -0.01941 -0.00722 0.000001000.00000 71 D25 0.01941 0.00722 0.000001000.00000 72 D26 0.00382 0.00133 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01559 0.00589 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00382 -0.00133 0.000001000.00000 77 D31 0.11919 -0.04460 0.000001000.00000 78 D32 -0.02196 0.00128 0.000001000.00000 79 D33 0.08375 0.10117 0.000001000.00000 80 D34 -0.05741 0.14705 0.000001000.00000 81 D35 0.24277 -0.11759 0.000001000.00000 82 D36 0.10162 -0.07171 0.000001000.00000 83 D37 -0.01258 -0.05100 0.000001000.00000 84 D38 -0.09379 0.10935 0.000001000.00000 85 D39 -0.09022 -0.14716 0.000001000.00000 86 D40 0.12037 -0.09457 0.000001000.00000 87 D41 0.03917 0.06579 0.000001000.00000 88 D42 0.04273 -0.19072 0.000001000.00000 RFO step: Lambda0=5.433916236D-08 Lambda=-1.23269055D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052648 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00008 0.00000 0.00005 0.00005 2.61058 R2 4.04422 -0.00016 0.00000 -0.00102 -0.00102 4.04320 R3 2.02928 0.00007 0.00000 0.00008 0.00008 2.02936 R4 2.03004 0.00001 0.00000 0.00004 0.00004 2.03008 R5 2.61063 -0.00007 0.00000 -0.00011 -0.00011 2.61051 R6 2.03398 0.00005 0.00000 0.00000 0.00000 2.03398 R7 4.04495 -0.00008 0.00000 -0.00177 -0.00177 4.04318 R8 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 R9 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R10 2.61063 -0.00007 0.00000 -0.00011 -0.00011 2.61051 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 R13 2.61053 0.00008 0.00000 0.00005 0.00005 2.61058 R14 2.03398 0.00005 0.00000 0.00000 0.00000 2.03398 R15 2.03004 0.00001 0.00000 0.00004 0.00004 2.03008 R16 2.02928 0.00007 0.00000 0.00008 0.00008 2.02936 A1 1.80500 -0.00002 0.00000 -0.00013 -0.00013 1.80487 A2 2.08800 0.00000 0.00000 -0.00006 -0.00006 2.08794 A3 2.07452 0.00000 0.00000 -0.00004 -0.00004 2.07448 A4 1.76400 -0.00001 0.00000 -0.00017 -0.00017 1.76382 A5 1.59501 0.00002 0.00000 0.00043 0.00043 1.59544 A6 2.00139 0.00001 0.00000 0.00005 0.00005 2.00144 A7 2.12439 -0.00006 0.00000 -0.00040 -0.00040 2.12399 A8 2.04944 0.00004 0.00000 0.00017 0.00017 2.04961 A9 2.04923 0.00005 0.00000 0.00029 0.00029 2.04953 A10 1.80485 -0.00002 0.00000 0.00004 0.00004 1.80488 A11 2.08779 0.00001 0.00000 0.00017 0.00017 2.08796 A12 2.07477 -0.00001 0.00000 -0.00043 -0.00043 2.07434 A13 1.76296 0.00003 0.00000 0.00117 0.00117 1.76413 A14 1.59503 0.00002 0.00000 0.00004 0.00004 1.59507 A15 2.00199 -0.00002 0.00000 -0.00041 -0.00041 2.00158 A16 1.80485 -0.00002 0.00000 0.00004 0.00004 1.80488 A17 1.59503 0.00002 0.00000 0.00004 0.00004 1.59507 A18 1.76296 0.00003 0.00000 0.00117 0.00117 1.76413 A19 2.07477 -0.00001 0.00000 -0.00043 -0.00043 2.07434 A20 2.08779 0.00001 0.00000 0.00017 0.00017 2.08796 A21 2.00199 -0.00002 0.00000 -0.00041 -0.00041 2.00158 A22 2.12439 -0.00006 0.00000 -0.00040 -0.00040 2.12399 A23 2.04923 0.00005 0.00000 0.00029 0.00029 2.04953 A24 2.04944 0.00004 0.00000 0.00017 0.00017 2.04961 A25 1.80500 -0.00002 0.00000 -0.00013 -0.00013 1.80487 A26 1.59501 0.00002 0.00000 0.00043 0.00043 1.59544 A27 1.76400 -0.00001 0.00000 -0.00017 -0.00017 1.76382 A28 2.07452 0.00000 0.00000 -0.00004 -0.00004 2.07448 A29 2.08800 0.00000 0.00000 -0.00006 -0.00006 2.08794 A30 2.00139 0.00001 0.00000 0.00005 0.00005 2.00144 D1 -1.12879 -0.00008 0.00000 -0.00028 -0.00028 -1.12907 D2 1.63767 0.00001 0.00000 -0.00002 -0.00002 1.63765 D3 -3.07087 -0.00005 0.00000 0.00006 0.00006 -3.07081 D4 -0.30441 0.00003 0.00000 0.00031 0.00031 -0.30409 D5 0.60261 -0.00006 0.00000 0.00015 0.00015 0.60275 D6 -2.91411 0.00002 0.00000 0.00040 0.00040 -2.91371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09689 0.00000 0.00000 0.00006 0.00006 2.09696 D9 -2.17080 0.00001 0.00000 0.00019 0.00019 -2.17060 D10 2.17080 -0.00001 0.00000 -0.00019 -0.00019 2.17060 D11 -2.01550 -0.00001 0.00000 -0.00013 -0.00013 -2.01562 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09689 0.00000 0.00000 -0.00006 -0.00006 -2.09696 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01550 0.00001 0.00000 0.00013 0.00013 2.01562 D16 1.12872 0.00007 0.00000 0.00036 0.00036 1.12908 D17 3.06929 0.00010 0.00000 0.00192 0.00192 3.07122 D18 -0.60270 0.00007 0.00000 0.00043 0.00043 -0.60227 D19 -1.63779 0.00000 0.00000 0.00013 0.00013 -1.63766 D20 0.30279 0.00002 0.00000 0.00169 0.00169 0.30448 D21 2.91398 -0.00001 0.00000 0.00020 0.00020 2.91418 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09713 0.00000 0.00000 0.00043 0.00043 -2.09671 D24 2.17006 0.00001 0.00000 0.00070 0.00070 2.17076 D25 -2.17006 -0.00001 0.00000 -0.00070 -0.00070 -2.17076 D26 2.01599 -0.00001 0.00000 -0.00027 -0.00027 2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09713 0.00000 0.00000 -0.00043 -0.00043 2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01599 0.00001 0.00000 0.00027 0.00027 -2.01572 D31 -1.12872 -0.00007 0.00000 -0.00036 -0.00036 -1.12908 D32 1.63779 0.00000 0.00000 -0.00013 -0.00013 1.63766 D33 0.60270 -0.00007 0.00000 -0.00043 -0.00043 0.60227 D34 -2.91398 0.00001 0.00000 -0.00020 -0.00020 -2.91418 D35 -3.06929 -0.00010 0.00000 -0.00192 -0.00192 -3.07122 D36 -0.30279 -0.00002 0.00000 -0.00169 -0.00169 -0.30448 D37 1.12879 0.00008 0.00000 0.00028 0.00028 1.12907 D38 -0.60261 0.00006 0.00000 -0.00015 -0.00015 -0.60275 D39 3.07087 0.00005 0.00000 -0.00006 -0.00006 3.07081 D40 -1.63767 -0.00001 0.00000 0.00002 0.00002 -1.63765 D41 2.91411 -0.00002 0.00000 -0.00040 -0.00040 2.91371 D42 0.30441 -0.00003 0.00000 -0.00031 -0.00031 0.30409 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-5.891630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895044 2.220649 1.449956 2 6 0 -0.614148 0.911414 1.789717 3 6 0 -0.681437 -0.109698 0.861744 4 6 0 0.864760 0.383902 -0.532294 5 6 0 1.395172 1.552859 -0.021869 6 6 0 0.651160 2.714250 0.055912 7 1 0 -0.769283 2.997480 2.180678 8 1 0 -0.014353 0.744709 2.667758 9 1 0 2.250931 1.467866 0.625397 10 1 0 -0.070752 2.920001 -0.712576 11 1 0 1.074668 3.586133 0.518187 12 1 0 -1.655219 2.414184 0.715966 13 1 0 -0.393622 -1.104726 1.145338 14 1 0 -1.428021 -0.061202 0.090862 15 1 0 0.155863 0.444429 -1.337155 16 1 0 1.450801 -0.515922 -0.517578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.412910 1.381423 0.000000 4 C 3.224882 2.803064 2.139557 0.000000 5 C 2.803088 2.780407 2.803064 1.381423 0.000000 6 C 2.139567 2.803088 3.224882 2.412910 1.381461 7 H 1.073889 2.128048 3.376664 4.106227 3.409254 8 H 2.106432 1.076337 2.106347 3.338166 3.142286 9 H 3.338224 3.142286 3.338166 2.106347 1.076337 10 H 2.417663 3.254407 3.468500 2.709148 2.120162 11 H 2.571479 3.409254 4.106227 3.376664 2.128048 12 H 1.074273 2.120162 2.709148 3.468500 3.254407 13 H 3.376734 2.128069 1.073938 2.571766 3.409532 14 H 2.708883 2.120019 1.074244 2.417289 3.253970 15 H 3.468047 3.253970 2.417289 1.074244 2.120019 16 H 4.106458 3.409532 2.571766 1.073938 2.128069 6 7 8 9 10 6 C 0.000000 7 H 2.571479 0.000000 8 H 3.338224 2.425313 0.000000 9 H 2.106432 3.725629 3.134598 0.000000 10 H 1.074273 2.977392 4.020165 3.047799 0.000000 11 H 1.073889 2.551577 3.725629 2.425313 1.808451 12 H 2.417663 1.808451 3.047799 4.020165 2.192514 13 H 4.106458 4.247487 2.425287 3.725886 4.444605 14 H 3.468047 3.762553 3.047679 4.019760 3.372723 15 H 2.708883 4.443998 4.019760 3.047679 2.563184 16 H 3.376734 4.955134 3.725886 2.425287 3.762807 11 12 13 14 15 11 H 0.000000 12 H 2.977392 0.000000 13 H 4.955134 3.762807 0.000000 14 H 4.443998 2.563184 1.808547 0.000000 15 H 3.762553 3.372723 2.977345 2.191708 0.000000 16 H 4.247487 4.444605 2.552229 2.977345 1.808547 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371260 1.161666 -1.069784 2 6 0 -0.371260 -0.182122 -1.390203 3 6 0 0.691303 -1.004689 -1.069779 4 6 0 0.691303 -1.004689 1.069779 5 6 0 -0.371260 -0.182122 1.390203 6 6 0 -0.371260 1.161666 1.069784 7 1 0 -1.241232 1.756601 -1.275788 8 1 0 -1.324422 -0.649692 -1.567299 9 1 0 -1.324422 -0.649692 1.567299 10 1 0 0.557427 1.701019 1.096257 11 1 0 -1.241232 1.756601 1.275788 12 1 0 0.557427 1.701019 -1.096257 13 1 0 0.629364 -2.056798 -1.276114 14 1 0 1.686166 -0.600254 -1.095854 15 1 0 1.686166 -0.600254 1.095854 16 1 0 0.629364 -2.056798 1.276114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349311 3.7589679 2.3800084 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8335160004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974110 0.000000 0.000000 -0.226076 Ang= -26.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802155 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074669 0.000023199 -0.000051275 2 6 0.000210710 0.000027080 -0.000029940 3 6 -0.000094308 -0.000033907 -0.000024836 4 6 -0.000007885 -0.000006318 -0.000102754 5 6 -0.000046603 -0.000055063 0.000202052 6 6 -0.000052699 0.000030213 -0.000071084 7 1 -0.000010812 0.000022334 0.000038958 8 1 -0.000003572 -0.000005063 0.000050632 9 1 0.000049529 0.000011888 0.000002758 10 1 -0.000010429 -0.000025429 0.000018174 11 1 0.000029722 0.000035274 0.000002414 12 1 0.000026058 -0.000013781 -0.000014722 13 1 -0.000002395 -0.000002746 -0.000002673 14 1 -0.000003516 -0.000001954 -0.000008968 15 1 -0.000007637 -0.000003269 -0.000005252 16 1 -0.000001495 -0.000002458 -0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210710 RMS 0.000054532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053593 RMS 0.000022750 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 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05989 0.00583 0.01400 0.01771 0.01985 Eigenvalues --- 0.02931 0.03650 0.04075 0.05015 0.05262 Eigenvalues --- 0.06272 0.06421 0.06598 0.07187 0.07780 Eigenvalues --- 0.07850 0.08282 0.08365 0.08683 0.08848 Eigenvalues --- 0.09562 0.11287 0.14964 0.15208 0.15270 Eigenvalues --- 0.15913 0.19259 0.23320 0.34428 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34446 0.34521 Eigenvalues --- 0.34598 0.35288 0.37207 0.38548 0.40668 Eigenvalues --- 0.44056 0.457911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D3 1 0.54336 -0.53294 -0.18017 0.18017 0.15825 D39 D34 D21 R13 R1 1 -0.15825 0.14277 -0.14277 -0.13146 -0.13146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03696 -0.13146 -0.00002 -0.05989 2 R2 -0.60797 0.54336 0.00000 0.00583 3 R3 0.00063 0.00419 0.00000 0.01400 4 R4 -0.00030 -0.00214 0.00003 0.01771 5 R5 -0.04901 0.11147 0.00000 0.01985 6 R6 -0.00250 -0.00220 -0.00002 0.02931 7 R7 0.50638 -0.53294 0.00005 0.03650 8 R8 -0.00686 0.00257 0.00000 0.04075 9 R9 -0.00581 0.00496 -0.00001 0.05015 10 R10 -0.04901 0.11147 0.00000 0.05262 11 R11 -0.00581 0.00496 0.00000 0.06272 12 R12 -0.00686 0.00257 0.00000 0.06421 13 R13 0.03696 -0.13146 0.00000 0.06598 14 R14 -0.00250 -0.00220 0.00002 0.07187 15 R15 -0.00030 -0.00214 -0.00002 0.07780 16 R16 0.00063 0.00419 0.00000 0.07850 17 A1 0.13892 -0.08841 0.00000 0.08282 18 A2 -0.02234 0.04047 0.00002 0.08365 19 A3 0.00900 0.05178 0.00000 0.08683 20 A4 -0.13210 -0.04213 0.00000 0.08848 21 A5 -0.00396 -0.10057 -0.00002 0.09562 22 A6 0.01006 0.02587 -0.00004 0.11287 23 A7 -0.00621 0.00281 0.00000 0.14964 24 A8 -0.03916 0.00742 0.00005 0.15208 25 A9 0.00104 -0.00273 -0.00009 0.15270 26 A10 -0.07265 0.10133 0.00000 0.15913 27 A11 0.03638 -0.05138 0.00000 0.19259 28 A12 0.02681 -0.03285 -0.00006 0.23320 29 A13 -0.07197 0.01646 -0.00002 0.34428 30 A14 -0.00088 0.08574 0.00000 0.34436 31 A15 0.01234 -0.01941 0.00000 0.34436 32 A16 -0.07265 0.10133 0.00000 0.34441 33 A17 -0.00088 0.08574 0.00000 0.34441 34 A18 -0.07197 0.01646 0.00000 0.34446 35 A19 0.02681 -0.03285 0.00001 0.34521 36 A20 0.03638 -0.05138 0.00000 0.34598 37 A21 0.01234 -0.01941 0.00001 0.35288 38 A22 -0.00621 0.00281 0.00009 0.37207 39 A23 0.00104 -0.00273 0.00000 0.38548 40 A24 -0.03916 0.00742 0.00000 0.40668 41 A25 0.13892 -0.08841 -0.00003 0.44056 42 A26 -0.00396 -0.10057 0.00011 0.45791 43 A27 -0.13210 -0.04213 0.000001000.00000 44 A28 0.00900 0.05178 0.000001000.00000 45 A29 -0.02234 0.04047 0.000001000.00000 46 A30 0.01006 0.02587 0.000001000.00000 47 D1 0.01266 0.06293 0.000001000.00000 48 D2 -0.12027 0.08485 0.000001000.00000 49 D3 0.09018 0.15825 0.000001000.00000 50 D4 -0.04275 0.18017 0.000001000.00000 51 D5 0.09387 -0.09226 0.000001000.00000 52 D6 -0.03906 -0.07034 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03142 0.01000 0.000001000.00000 55 D9 0.02492 0.00851 0.000001000.00000 56 D10 -0.02492 -0.00851 0.000001000.00000 57 D11 0.00650 0.00149 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03142 -0.01000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00650 -0.00149 0.000001000.00000 62 D16 -0.11934 0.03274 0.000001000.00000 63 D17 -0.24270 0.09997 0.000001000.00000 64 D18 -0.08381 -0.11878 0.000001000.00000 65 D19 0.02180 0.00875 0.000001000.00000 66 D20 -0.10157 0.07597 0.000001000.00000 67 D21 0.05732 -0.14277 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01557 -0.00751 0.000001000.00000 70 D24 -0.01938 -0.00916 0.000001000.00000 71 D25 0.01938 0.00916 0.000001000.00000 72 D26 0.00380 0.00165 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01557 0.00751 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00380 -0.00165 0.000001000.00000 77 D31 0.11934 -0.03274 0.000001000.00000 78 D32 -0.02180 -0.00875 0.000001000.00000 79 D33 0.08381 0.11878 0.000001000.00000 80 D34 -0.05732 0.14277 0.000001000.00000 81 D35 0.24270 -0.09997 0.000001000.00000 82 D36 0.10157 -0.07597 0.000001000.00000 83 D37 -0.01266 -0.06293 0.000001000.00000 84 D38 -0.09387 0.09226 0.000001000.00000 85 D39 -0.09018 -0.15825 0.000001000.00000 86 D40 0.12027 -0.08485 0.000001000.00000 87 D41 0.03906 0.07034 0.000001000.00000 88 D42 0.04275 -0.18017 0.000001000.00000 RFO step: Lambda0=7.019966233D-09 Lambda=-3.06234754D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022686 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.00004 0.00000 -0.00001 -0.00001 2.61057 R2 4.04320 -0.00005 0.00000 0.00064 0.00064 4.04384 R3 2.02936 0.00004 0.00000 0.00005 0.00005 2.02940 R4 2.03008 -0.00001 0.00000 -0.00003 -0.00003 2.03005 R5 2.61051 0.00005 0.00000 0.00007 0.00007 2.61059 R6 2.03398 0.00004 0.00000 0.00004 0.00004 2.03402 R7 4.04318 -0.00002 0.00000 0.00025 0.00025 4.04343 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R10 2.61051 0.00005 0.00000 0.00007 0.00007 2.61059 R11 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61058 0.00004 0.00000 -0.00001 -0.00001 2.61057 R14 2.03398 0.00004 0.00000 0.00004 0.00004 2.03402 R15 2.03008 -0.00001 0.00000 -0.00003 -0.00003 2.03005 R16 2.02936 0.00004 0.00000 0.00005 0.00005 2.02940 A1 1.80487 -0.00001 0.00000 -0.00026 -0.00026 1.80461 A2 2.08794 0.00000 0.00000 0.00009 0.00009 2.08803 A3 2.07448 0.00000 0.00000 -0.00003 -0.00003 2.07445 A4 1.76382 0.00000 0.00000 0.00001 0.00001 1.76383 A5 1.59544 0.00000 0.00000 -0.00007 -0.00007 1.59538 A6 2.00144 0.00001 0.00000 0.00011 0.00011 2.00155 A7 2.12399 -0.00003 0.00000 -0.00008 -0.00008 2.12391 A8 2.04961 0.00001 0.00000 0.00008 0.00008 2.04968 A9 2.04953 0.00003 0.00000 0.00021 0.00021 2.04974 A10 1.80488 -0.00002 0.00000 -0.00019 -0.00019 1.80469 A11 2.08796 0.00000 0.00000 0.00011 0.00011 2.08808 A12 2.07434 0.00000 0.00000 -0.00004 -0.00004 2.07430 A13 1.76413 0.00000 0.00000 0.00024 0.00024 1.76437 A14 1.59507 0.00002 0.00000 -0.00007 -0.00007 1.59500 A15 2.00158 0.00000 0.00000 -0.00007 -0.00007 2.00151 A16 1.80488 -0.00002 0.00000 -0.00019 -0.00019 1.80469 A17 1.59507 0.00002 0.00000 -0.00007 -0.00007 1.59500 A18 1.76413 0.00000 0.00000 0.00024 0.00024 1.76437 A19 2.07434 0.00000 0.00000 -0.00004 -0.00004 2.07430 A20 2.08796 0.00000 0.00000 0.00011 0.00011 2.08808 A21 2.00158 0.00000 0.00000 -0.00007 -0.00007 2.00151 A22 2.12399 -0.00003 0.00000 -0.00008 -0.00008 2.12391 A23 2.04953 0.00003 0.00000 0.00021 0.00021 2.04974 A24 2.04961 0.00001 0.00000 0.00008 0.00008 2.04968 A25 1.80487 -0.00001 0.00000 -0.00026 -0.00026 1.80461 A26 1.59544 0.00000 0.00000 -0.00007 -0.00007 1.59538 A27 1.76382 0.00000 0.00000 0.00001 0.00001 1.76383 A28 2.07448 0.00000 0.00000 -0.00003 -0.00003 2.07445 A29 2.08794 0.00000 0.00000 0.00009 0.00009 2.08803 A30 2.00144 0.00001 0.00000 0.00011 0.00011 2.00155 D1 -1.12907 -0.00005 0.00000 -0.00050 -0.00050 -1.12957 D2 1.63765 0.00000 0.00000 0.00016 0.00016 1.63781 D3 -3.07081 -0.00004 0.00000 -0.00037 -0.00037 -3.07119 D4 -0.30409 0.00001 0.00000 0.00029 0.00029 -0.30380 D5 0.60275 -0.00005 0.00000 -0.00075 -0.00075 0.60200 D6 -2.91371 0.00000 0.00000 -0.00008 -0.00008 -2.91379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09696 0.00000 0.00000 -0.00009 -0.00009 2.09686 D9 -2.17060 0.00000 0.00000 0.00000 0.00000 -2.17060 D10 2.17060 0.00000 0.00000 0.00000 0.00000 2.17060 D11 -2.01562 -0.00001 0.00000 -0.00010 -0.00010 -2.01572 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09696 0.00000 0.00000 0.00009 0.00009 -2.09686 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01562 0.00001 0.00000 0.00010 0.00010 2.01572 D16 1.12908 0.00004 0.00000 0.00054 0.00054 1.12962 D17 3.07122 0.00003 0.00000 0.00076 0.00076 3.07198 D18 -0.60227 0.00003 0.00000 0.00075 0.00075 -0.60152 D19 -1.63766 0.00000 0.00000 -0.00010 -0.00010 -1.63776 D20 0.30448 -0.00002 0.00000 0.00012 0.00012 0.30460 D21 2.91418 -0.00001 0.00000 0.00011 0.00011 2.91429 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09671 0.00000 0.00000 0.00009 0.00009 -2.09661 D24 2.17076 0.00000 0.00000 0.00015 0.00015 2.17091 D25 -2.17076 0.00000 0.00000 -0.00015 -0.00015 -2.17091 D26 2.01572 0.00000 0.00000 -0.00006 -0.00006 2.01566 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09671 0.00000 0.00000 -0.00009 -0.00009 2.09661 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01572 0.00000 0.00000 0.00006 0.00006 -2.01566 D31 -1.12908 -0.00004 0.00000 -0.00054 -0.00054 -1.12962 D32 1.63766 0.00000 0.00000 0.00010 0.00010 1.63776 D33 0.60227 -0.00003 0.00000 -0.00075 -0.00075 0.60152 D34 -2.91418 0.00001 0.00000 -0.00011 -0.00011 -2.91429 D35 -3.07122 -0.00003 0.00000 -0.00076 -0.00076 -3.07198 D36 -0.30448 0.00002 0.00000 -0.00012 -0.00012 -0.30460 D37 1.12907 0.00005 0.00000 0.00050 0.00050 1.12957 D38 -0.60275 0.00005 0.00000 0.00075 0.00075 -0.60200 D39 3.07081 0.00004 0.00000 0.00037 0.00037 3.07119 D40 -1.63765 0.00000 0.00000 -0.00016 -0.00016 -1.63781 D41 2.91371 0.00000 0.00000 0.00008 0.00008 2.91379 D42 0.30409 -0.00001 0.00000 -0.00029 -0.00029 0.30380 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.496032D-07 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(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 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(5,9) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4115 61.0378 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6301 121.8701 112.9112 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.859 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0596 98.0317 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4121 111.956 112.9151 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6741 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6959 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4339 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4292 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4121 100.0 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6314 112.9112 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8511 113.0432 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0771 111.4155 98.0317 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3909 112.9151 111.956 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6819 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4121 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3909 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0771 111.4155 98.0317 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8511 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6314 112.9112 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6819 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6959 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4292 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4339 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4115 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4121 111.956 112.9151 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0596 98.0317 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.859 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6301 121.8701 112.9112 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6741 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.691 -98.5416 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8304 80.6381 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9447 -179.564 -122.9796 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4233 -0.3843 57.8168 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.5352 0.714 -1.7805 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9434 179.8938 179.016 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1467 115.0587 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3665 -122.0966 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3665 122.0966 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4868 -122.8446 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1467 -115.0587 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.4868 122.8446 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.6913 118.5281 -98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 175.9678 -122.9796 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.5074 -1.7805 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8311 -60.6754 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.4454 57.8168 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9702 179.016 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1324 -120.4014 115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3755 119.5895 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3755 -119.5895 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.4921 120.009 -122.8446 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1324 120.4014 -115.0587 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.4921 -120.009 122.8446 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.6913 -118.5281 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8311 60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.5074 1.7805 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9702 -179.016 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -175.9678 122.9796 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4454 -57.8168 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.691 98.5416 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.5352 -0.714 1.7805 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9447 179.564 122.9796 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8304 -80.6381 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9434 -179.8938 -179.016 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.4233 0.3843 -57.8168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895044 2.220649 1.449956 2 6 0 -0.614148 0.911414 1.789717 3 6 0 -0.681437 -0.109698 0.861744 4 6 0 0.864760 0.383902 -0.532294 5 6 0 1.395172 1.552859 -0.021869 6 6 0 0.651160 2.714250 0.055912 7 1 0 -0.769283 2.997480 2.180678 8 1 0 -0.014353 0.744709 2.667758 9 1 0 2.250931 1.467866 0.625397 10 1 0 -0.070752 2.920001 -0.712576 11 1 0 1.074668 3.586133 0.518187 12 1 0 -1.655219 2.414184 0.715966 13 1 0 -0.393622 -1.104726 1.145338 14 1 0 -1.428021 -0.061202 0.090862 15 1 0 0.155863 0.444429 -1.337155 16 1 0 1.450801 -0.515922 -0.517578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.412910 1.381423 0.000000 4 C 3.224882 2.803064 2.139557 0.000000 5 C 2.803088 2.780407 2.803064 1.381423 0.000000 6 C 2.139567 2.803088 3.224882 2.412910 1.381461 7 H 1.073889 2.128048 3.376664 4.106227 3.409254 8 H 2.106432 1.076337 2.106347 3.338166 3.142286 9 H 3.338224 3.142286 3.338166 2.106347 1.076337 10 H 2.417663 3.254407 3.468500 2.709148 2.120162 11 H 2.571479 3.409254 4.106227 3.376664 2.128048 12 H 1.074273 2.120162 2.709148 3.468500 3.254407 13 H 3.376734 2.128069 1.073938 2.571766 3.409532 14 H 2.708883 2.120019 1.074244 2.417289 3.253970 15 H 3.468047 3.253970 2.417289 1.074244 2.120019 16 H 4.106458 3.409532 2.571766 1.073938 2.128069 6 7 8 9 10 6 C 0.000000 7 H 2.571479 0.000000 8 H 3.338224 2.425313 0.000000 9 H 2.106432 3.725629 3.134598 0.000000 10 H 1.074273 2.977392 4.020165 3.047799 0.000000 11 H 1.073889 2.551577 3.725629 2.425313 1.808451 12 H 2.417663 1.808451 3.047799 4.020165 2.192514 13 H 4.106458 4.247487 2.425287 3.725886 4.444605 14 H 3.468047 3.762553 3.047679 4.019760 3.372723 15 H 2.708883 4.443998 4.019760 3.047679 2.563184 16 H 3.376734 4.955134 3.725886 2.425287 3.762807 11 12 13 14 15 11 H 0.000000 12 H 2.977392 0.000000 13 H 4.955134 3.762807 0.000000 14 H 4.443998 2.563184 1.808547 0.000000 15 H 3.762553 3.372723 2.977345 2.191708 0.000000 16 H 4.247487 4.444605 2.552229 2.977345 1.808547 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371260 1.161666 -1.069784 2 6 0 -0.371260 -0.182122 -1.390203 3 6 0 0.691303 -1.004689 -1.069779 4 6 0 0.691303 -1.004689 1.069779 5 6 0 -0.371260 -0.182122 1.390203 6 6 0 -0.371260 1.161666 1.069784 7 1 0 -1.241232 1.756601 -1.275788 8 1 0 -1.324422 -0.649692 -1.567299 9 1 0 -1.324422 -0.649692 1.567299 10 1 0 0.557427 1.701019 1.096257 11 1 0 -1.241232 1.756601 1.275788 12 1 0 0.557427 1.701019 -1.096257 13 1 0 0.629364 -2.056798 -1.276114 14 1 0 1.686166 -0.600254 -1.095854 15 1 0 1.686166 -0.600254 1.095854 16 1 0 0.629364 -2.056798 1.276114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349311 3.7589679 2.3800084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03910 -0.94474 -0.87857 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66474 -0.62738 -0.61206 Alpha occ. eigenvalues -- -0.56347 -0.54069 -0.52288 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47656 -0.31360 -0.29215 Alpha virt. eigenvalues -- 0.14556 0.17078 0.26435 0.28747 0.30573 Alpha virt. eigenvalues -- 0.31834 0.34073 0.35695 0.37643 0.38692 Alpha virt. eigenvalues -- 0.38925 0.42532 0.43036 0.48099 0.53545 Alpha virt. eigenvalues -- 0.59316 0.63310 0.84101 0.87185 0.96807 Alpha virt. eigenvalues -- 0.96898 0.98640 1.00481 1.01018 1.07047 Alpha virt. eigenvalues -- 1.08304 1.09483 1.12998 1.16177 1.18657 Alpha virt. eigenvalues -- 1.25683 1.25771 1.31749 1.32579 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37300 1.37343 1.40829 1.41333 Alpha virt. eigenvalues -- 1.43867 1.46660 1.47391 1.61236 1.78544 Alpha virt. eigenvalues -- 1.84843 1.86675 1.97401 2.11025 2.63462 Alpha virt. eigenvalues -- 2.69545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342179 0.439208 -0.105761 -0.020034 -0.032995 0.081277 2 C 0.439208 5.281749 0.439216 -0.032987 -0.085889 -0.032995 3 C -0.105761 0.439216 5.342256 0.081203 -0.032987 -0.020034 4 C -0.020034 -0.032987 0.081203 5.342256 0.439216 -0.105761 5 C -0.032995 -0.085889 -0.032987 0.439216 5.281749 0.439208 6 C 0.081277 -0.032995 -0.020034 -0.105761 0.439208 5.342179 7 H 0.392450 -0.044234 0.003249 0.000121 0.000419 -0.009516 8 H -0.043521 0.407774 -0.043535 0.000474 -0.000293 0.000477 9 H 0.000477 -0.000293 0.000474 -0.043535 0.407774 -0.043521 10 H -0.016292 -0.000076 0.000332 0.000907 -0.054271 0.395148 11 H -0.009516 0.000419 0.000121 0.003249 -0.044234 0.392450 12 H 0.395148 -0.054271 0.000907 0.000332 -0.000076 -0.016292 13 H 0.003248 -0.044229 0.392455 -0.009509 0.000417 0.000121 14 H 0.000911 -0.054298 0.395158 -0.016314 -0.000076 0.000333 15 H 0.000333 -0.000076 -0.016314 0.395158 -0.054298 0.000911 16 H 0.000121 0.000417 -0.009509 0.392455 -0.044229 0.003248 7 8 9 10 11 12 1 C 0.392450 -0.043521 0.000477 -0.016292 -0.009516 0.395148 2 C -0.044234 0.407774 -0.000293 -0.000076 0.000419 -0.054271 3 C 0.003249 -0.043535 0.000474 0.000332 0.000121 0.000907 4 C 0.000121 0.000474 -0.043535 0.000907 0.003249 0.000332 5 C 0.000419 -0.000293 0.407774 -0.054271 -0.044234 -0.000076 6 C -0.009516 0.000477 -0.043521 0.395148 0.392450 -0.016292 7 H 0.468377 -0.002376 -0.000007 0.000227 -0.000081 -0.023501 8 H -0.002376 0.469895 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469895 0.002376 -0.002376 -0.000006 10 H 0.000227 -0.000006 0.002376 0.477465 -0.023501 -0.001579 11 H -0.000081 -0.000007 -0.002376 -0.023501 0.468377 0.000227 12 H -0.023501 0.002376 -0.000006 -0.001579 0.000227 0.477465 13 H -0.000059 -0.002376 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002378 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002378 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002376 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000911 0.000333 0.000121 2 C -0.044229 -0.054298 -0.000076 0.000417 3 C 0.392455 0.395158 -0.016314 -0.009509 4 C -0.009509 -0.016314 0.395158 0.392455 5 C 0.000417 -0.000076 -0.054298 -0.044229 6 C 0.000121 0.000333 0.000911 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002376 0.002378 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002378 -0.002376 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468361 -0.023489 0.000227 -0.000081 14 H -0.023489 0.477480 -0.001581 0.000227 15 H 0.000227 -0.001581 0.477480 -0.023489 16 H -0.000081 0.000227 -0.023489 0.468361 Mulliken charges: 1 1 C -0.427232 2 C -0.219435 3 C -0.427229 4 C -0.427229 5 C -0.219435 6 C -0.427232 7 H 0.214966 8 H 0.208712 9 H 0.208712 10 H 0.217628 11 H 0.214966 12 H 0.217628 13 H 0.214954 14 H 0.217636 15 H 0.217636 16 H 0.214954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005363 2 C -0.010723 3 C 0.005360 4 C 0.005360 5 C -0.010723 6 C 0.005363 Electronic spatial extent (au): = 587.8053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= 0.0699 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0619 YY= -35.7967 ZZ= -44.8251 XY= -0.1706 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8326 YY= 3.0979 ZZ= -5.9305 XY= -0.1706 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2805 YYY= -1.3912 ZZZ= 0.0000 XYY= -0.2864 XXY= 1.3898 XXZ= 0.0000 XZZ= -2.0167 YZZ= -0.9906 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4691 YYYY= -267.3492 ZZZZ= -435.1958 XXXY= 44.7350 XXXZ= 0.0000 YYYX= 41.7355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2858 XXZZ= -83.8541 YYZZ= -108.6331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0117 N-N= 2.288335160004D+02 E-N=-9.960126310956D+02 KE= 2.312141193961D+02 Symmetry A' KE= 1.154371373226D+02 Symmetry A" KE= 1.157769820734D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RHF|3-21G|C6H10|TC1411|22-Oct-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||1,5 hexadiene anti qst2 ||0,1|C,-0.8950437073,2.2206486334,1.4499562223|C,-0.6141480981,0.9114 140478,1.78971666|C,-0.6814365657,-0.109697825,0.8617440194|C,0.864760 0073,0.3839017648,-0.5322935764|C,1.3951720387,1.5528587467,-0.0218691 768|C,0.6511599586,2.7142504874,0.0559122317|H,-0.7692832183,2.9974800 771,2.1806777662|H,-0.0143528076,0.7447091116,2.6677578564|H,2.2509313 593,1.4678664093,0.625397041|H,-0.0707518518,2.9200007069,-0.712575532 1|H,1.0746680349,3.586133291,0.5181870995|H,-1.6552187415,2.4141839044 ,0.7159662536|H,-0.3936215346,-1.1047259992,1.1453375411|H,-1.42802111 28,-0.0612020713,0.090861684|H,0.1558634913,0.4444288455,-1.337155118| H,1.4508007209,-0.5159224249,-0.5175777773||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-231.6028022|RMSD=5.617e-009|RMSF=5.453e-005|Dipole=-0.04 27261,0.0074346,-0.0447572|Quadrupole=-1.323656,2.0002239,-0.6765679,- 1.1035642,3.0315526,1.0454158|PG=CS [X(C6H10)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:07:33 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\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" ----------------------- 1,5 hexadiene anti qst2 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8950437073,2.2206486334,1.4499562223 C,0,-0.6141480981,0.9114140478,1.78971666 C,0,-0.6814365657,-0.109697825,0.8617440194 C,0,0.8647600073,0.3839017648,-0.5322935764 C,0,1.3951720387,1.5528587467,-0.0218691768 C,0,0.6511599586,2.7142504874,0.0559122317 H,0,-0.7692832183,2.9974800771,2.1806777662 H,0,-0.0143528076,0.7447091116,2.6677578564 H,0,2.2509313593,1.4678664093,0.625397041 H,0,-0.0707518518,2.9200007069,-0.7125755321 H,0,1.0746680349,3.586133291,0.5181870995 H,0,-1.6552187415,2.4141839044,0.7159662536 H,0,-0.3936215346,-1.1047259992,1.1453375411 H,0,-1.4280211128,-0.0612020713,0.090861684 H,0,0.1558634913,0.4444288455,-1.337155118 H,0,1.4508007209,-0.5159224249,-0.5175777773 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(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4115 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6301 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.859 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0596 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4121 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6741 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6959 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4339 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4292 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4121 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6314 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8511 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0771 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3909 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6819 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4121 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3909 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0771 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8511 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6314 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6819 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6959 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4292 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4339 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4115 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4121 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0596 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.859 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6301 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6741 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.691 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8304 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9447 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4233 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.5352 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9434 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1467 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3665 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3665 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4868 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1467 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.4868 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.6913 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 175.9678 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.5074 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8311 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.4454 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9702 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1324 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3755 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3755 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.4921 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1324 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.4921 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.6913 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8311 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.5074 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9702 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -175.9678 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.4454 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.691 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.5352 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9447 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.8304 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9434 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.4233 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 -0.895044 2.220649 1.449956 2 6 0 -0.614148 0.911414 1.789717 3 6 0 -0.681437 -0.109698 0.861744 4 6 0 0.864760 0.383902 -0.532294 5 6 0 1.395172 1.552859 -0.021869 6 6 0 0.651160 2.714250 0.055912 7 1 0 -0.769283 2.997480 2.180678 8 1 0 -0.014353 0.744709 2.667758 9 1 0 2.250931 1.467866 0.625397 10 1 0 -0.070752 2.920001 -0.712576 11 1 0 1.074668 3.586133 0.518187 12 1 0 -1.655219 2.414184 0.715966 13 1 0 -0.393622 -1.104726 1.145338 14 1 0 -1.428021 -0.061202 0.090862 15 1 0 0.155863 0.444429 -1.337155 16 1 0 1.450801 -0.515922 -0.517578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.412910 1.381423 0.000000 4 C 3.224882 2.803064 2.139557 0.000000 5 C 2.803088 2.780407 2.803064 1.381423 0.000000 6 C 2.139567 2.803088 3.224882 2.412910 1.381461 7 H 1.073889 2.128048 3.376664 4.106227 3.409254 8 H 2.106432 1.076337 2.106347 3.338166 3.142286 9 H 3.338224 3.142286 3.338166 2.106347 1.076337 10 H 2.417663 3.254407 3.468500 2.709148 2.120162 11 H 2.571479 3.409254 4.106227 3.376664 2.128048 12 H 1.074273 2.120162 2.709148 3.468500 3.254407 13 H 3.376734 2.128069 1.073938 2.571766 3.409532 14 H 2.708883 2.120019 1.074244 2.417289 3.253970 15 H 3.468047 3.253970 2.417289 1.074244 2.120019 16 H 4.106458 3.409532 2.571766 1.073938 2.128069 6 7 8 9 10 6 C 0.000000 7 H 2.571479 0.000000 8 H 3.338224 2.425313 0.000000 9 H 2.106432 3.725629 3.134598 0.000000 10 H 1.074273 2.977392 4.020165 3.047799 0.000000 11 H 1.073889 2.551577 3.725629 2.425313 1.808451 12 H 2.417663 1.808451 3.047799 4.020165 2.192514 13 H 4.106458 4.247487 2.425287 3.725886 4.444605 14 H 3.468047 3.762553 3.047679 4.019760 3.372723 15 H 2.708883 4.443998 4.019760 3.047679 2.563184 16 H 3.376734 4.955134 3.725886 2.425287 3.762807 11 12 13 14 15 11 H 0.000000 12 H 2.977392 0.000000 13 H 4.955134 3.762807 0.000000 14 H 4.443998 2.563184 1.808547 0.000000 15 H 3.762553 3.372723 2.977345 2.191708 0.000000 16 H 4.247487 4.444605 2.552229 2.977345 1.808547 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371260 1.161666 -1.069784 2 6 0 -0.371260 -0.182122 -1.390203 3 6 0 0.691303 -1.004689 -1.069779 4 6 0 0.691303 -1.004689 1.069779 5 6 0 -0.371260 -0.182122 1.390203 6 6 0 -0.371260 1.161666 1.069784 7 1 0 -1.241232 1.756601 -1.275788 8 1 0 -1.324422 -0.649692 -1.567299 9 1 0 -1.324422 -0.649692 1.567299 10 1 0 0.557427 1.701019 1.096257 11 1 0 -1.241232 1.756601 1.275788 12 1 0 0.557427 1.701019 -1.096257 13 1 0 0.629364 -2.056798 -1.276114 14 1 0 1.686166 -0.600254 -1.095854 15 1 0 1.686166 -0.600254 1.095854 16 1 0 0.629364 -2.056798 1.276114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349311 3.7589679 2.3800084 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8335160004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802155 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.18D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.90D-11 2.61D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.43D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.28D-14 5.53D-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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.71D-03 1.19D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.75D-05 1.31D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.29D-07 9.89D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.93D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.28D-11 1.90D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.30D-13 1.27D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.91D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03910 -0.94474 -0.87857 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66474 -0.62738 -0.61206 Alpha occ. eigenvalues -- -0.56347 -0.54069 -0.52288 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47656 -0.31360 -0.29215 Alpha virt. eigenvalues -- 0.14556 0.17078 0.26435 0.28747 0.30573 Alpha virt. eigenvalues -- 0.31834 0.34073 0.35695 0.37643 0.38692 Alpha virt. eigenvalues -- 0.38925 0.42532 0.43036 0.48099 0.53545 Alpha virt. eigenvalues -- 0.59316 0.63310 0.84101 0.87185 0.96807 Alpha virt. eigenvalues -- 0.96898 0.98640 1.00481 1.01018 1.07047 Alpha virt. eigenvalues -- 1.08304 1.09483 1.12998 1.16177 1.18657 Alpha virt. eigenvalues -- 1.25683 1.25771 1.31749 1.32579 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37300 1.37343 1.40829 1.41333 Alpha virt. eigenvalues -- 1.43867 1.46660 1.47391 1.61236 1.78544 Alpha virt. eigenvalues -- 1.84843 1.86675 1.97401 2.11025 2.63462 Alpha virt. eigenvalues -- 2.69545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342179 0.439208 -0.105761 -0.020034 -0.032995 0.081277 2 C 0.439208 5.281749 0.439216 -0.032987 -0.085889 -0.032995 3 C -0.105761 0.439216 5.342256 0.081203 -0.032987 -0.020034 4 C -0.020034 -0.032987 0.081203 5.342256 0.439216 -0.105761 5 C -0.032995 -0.085889 -0.032987 0.439216 5.281749 0.439208 6 C 0.081277 -0.032995 -0.020034 -0.105761 0.439208 5.342179 7 H 0.392450 -0.044234 0.003249 0.000121 0.000419 -0.009516 8 H -0.043521 0.407774 -0.043535 0.000474 -0.000293 0.000477 9 H 0.000477 -0.000293 0.000474 -0.043535 0.407774 -0.043521 10 H -0.016292 -0.000076 0.000332 0.000907 -0.054271 0.395148 11 H -0.009516 0.000419 0.000121 0.003249 -0.044234 0.392450 12 H 0.395148 -0.054271 0.000907 0.000332 -0.000076 -0.016292 13 H 0.003248 -0.044229 0.392455 -0.009509 0.000417 0.000121 14 H 0.000911 -0.054298 0.395158 -0.016314 -0.000076 0.000333 15 H 0.000333 -0.000076 -0.016314 0.395158 -0.054298 0.000911 16 H 0.000121 0.000417 -0.009509 0.392455 -0.044229 0.003248 7 8 9 10 11 12 1 C 0.392450 -0.043521 0.000477 -0.016292 -0.009516 0.395148 2 C -0.044234 0.407774 -0.000293 -0.000076 0.000419 -0.054271 3 C 0.003249 -0.043535 0.000474 0.000332 0.000121 0.000907 4 C 0.000121 0.000474 -0.043535 0.000907 0.003249 0.000332 5 C 0.000419 -0.000293 0.407774 -0.054271 -0.044234 -0.000076 6 C -0.009516 0.000477 -0.043521 0.395148 0.392450 -0.016292 7 H 0.468377 -0.002376 -0.000007 0.000227 -0.000081 -0.023501 8 H -0.002376 0.469895 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469895 0.002376 -0.002376 -0.000006 10 H 0.000227 -0.000006 0.002376 0.477465 -0.023501 -0.001579 11 H -0.000081 -0.000007 -0.002376 -0.023501 0.468377 0.000227 12 H -0.023501 0.002376 -0.000006 -0.001579 0.000227 0.477465 13 H -0.000059 -0.002376 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002378 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002378 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002376 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000911 0.000333 0.000121 2 C -0.044229 -0.054298 -0.000076 0.000417 3 C 0.392455 0.395158 -0.016314 -0.009509 4 C -0.009509 -0.016314 0.395158 0.392455 5 C 0.000417 -0.000076 -0.054298 -0.044229 6 C 0.000121 0.000333 0.000911 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002376 0.002378 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002378 -0.002376 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468361 -0.023489 0.000227 -0.000081 14 H -0.023489 0.477480 -0.001581 0.000227 15 H 0.000227 -0.001581 0.477480 -0.023489 16 H -0.000081 0.000227 -0.023489 0.468361 Mulliken charges: 1 1 C -0.427232 2 C -0.219435 3 C -0.427229 4 C -0.427229 5 C -0.219435 6 C -0.427232 7 H 0.214966 8 H 0.208712 9 H 0.208712 10 H 0.217628 11 H 0.214966 12 H 0.217628 13 H 0.214954 14 H 0.217636 15 H 0.217636 16 H 0.214954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005363 2 C -0.010723 3 C 0.005360 4 C 0.005360 5 C -0.010723 6 C 0.005363 APT charges: 1 1 C 0.064510 2 C -0.169040 3 C 0.064497 4 C 0.064497 5 C -0.169040 6 C 0.064510 7 H 0.004896 8 H 0.022873 9 H 0.022873 10 H 0.003670 11 H 0.004896 12 H 0.003670 13 H 0.004908 14 H 0.003686 15 H 0.003686 16 H 0.004908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073076 2 C -0.146167 3 C 0.073091 4 C 0.073091 5 C -0.146167 6 C 0.073076 Electronic spatial extent (au): = 587.8053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= 0.0699 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0619 YY= -35.7967 ZZ= -44.8251 XY= -0.1706 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8326 YY= 3.0979 ZZ= -5.9305 XY= -0.1706 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2805 YYY= -1.3912 ZZZ= 0.0000 XYY= -0.2864 XXY= 1.3898 XXZ= 0.0000 XZZ= -2.0167 YZZ= -0.9906 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4691 YYYY= -267.3492 ZZZZ= -435.1958 XXXY= 44.7350 XXXZ= 0.0000 YYYX= 41.7355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2858 XXZZ= -83.8541 YYZZ= -108.6331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0117 N-N= 2.288335160004D+02 E-N=-9.960126313991D+02 KE= 2.312141194948D+02 Symmetry A' KE= 1.154371373728D+02 Symmetry A" KE= 1.157769821220D+02 Exact polarizability: 54.965 -9.445 69.590 0.000 0.000 63.741 Approx polarizability: 52.739 -10.495 68.989 0.000 0.000 59.576 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8775 -7.8696 -3.5974 -0.0002 0.0006 0.0009 Low frequencies --- 2.3147 154.9331 381.9746 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4878697 0.9971800 6.2569968 Diagonal vibrational hyperpolarizability: 4.9689245 10.8594589 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.8775 154.9331 381.9746 Red. masses -- 8.4506 2.2244 5.3859 Frc consts -- 3.5121 0.0315 0.4630 IR Inten -- 1.6419 0.0000 0.0606 Raman Activ -- 26.9372 0.1931 41.7857 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.40 0.16 0.03 0.01 0.01 -0.01 0.28 2 6 0.05 -0.11 0.00 -0.02 0.04 0.00 0.00 0.00 0.19 3 6 -0.05 0.04 -0.40 -0.12 -0.11 -0.01 0.00 0.01 0.28 4 6 -0.05 0.04 0.40 0.12 0.11 -0.01 0.00 0.01 -0.28 5 6 0.05 -0.11 0.00 0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 0.00 0.07 -0.40 -0.16 -0.03 0.01 0.01 -0.01 -0.28 7 1 0.03 0.00 0.02 0.28 0.18 -0.05 0.00 -0.02 0.28 8 1 0.02 -0.05 0.00 -0.08 0.17 0.00 -0.03 -0.01 0.36 9 1 0.02 -0.05 0.00 0.08 -0.17 0.00 -0.03 -0.01 -0.36 10 1 0.00 0.07 0.27 -0.25 0.12 0.12 0.00 0.00 -0.08 11 1 0.03 0.00 -0.02 -0.28 -0.18 -0.05 0.00 -0.02 -0.28 12 1 0.00 0.07 -0.27 0.25 -0.12 0.12 0.00 0.00 0.08 13 1 -0.02 -0.03 -0.02 -0.31 -0.11 0.05 -0.02 0.01 0.28 14 1 -0.05 0.04 0.27 -0.06 -0.27 -0.12 0.00 0.00 0.08 15 1 -0.05 0.04 -0.27 0.06 0.27 -0.12 0.00 0.00 -0.08 16 1 -0.02 -0.03 0.02 0.31 0.11 0.05 -0.02 0.01 -0.28 4 5 6 A" A" A' Frequencies -- 395.3320 441.8380 459.0590 Red. masses -- 4.5471 2.1412 2.1553 Frc consts -- 0.4187 0.2463 0.2676 IR Inten -- 0.0000 12.3127 0.0029 Raman Activ -- 21.0614 18.0867 1.7740 Depolar (P) -- 0.7500 0.7500 0.1208 Depolar (U) -- 0.8571 0.8571 0.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 -0.21 0.08 0.03 -0.08 0.07 -0.02 -0.07 2 6 -0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 -0.05 0.14 3 6 -0.11 0.13 0.21 0.08 0.04 -0.08 0.02 0.06 -0.07 4 6 0.11 -0.13 0.21 -0.08 -0.04 -0.08 0.02 0.06 0.07 5 6 0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 -0.05 -0.14 6 6 0.03 -0.17 -0.21 -0.08 -0.03 -0.08 0.07 -0.02 0.07 7 1 -0.04 0.16 -0.23 0.08 0.05 -0.04 0.11 0.08 0.03 8 1 -0.07 0.15 0.00 -0.06 -0.03 0.54 -0.16 -0.08 0.47 9 1 0.07 -0.15 0.00 0.06 0.03 0.54 -0.16 -0.08 -0.47 10 1 0.04 -0.17 -0.22 -0.11 0.02 -0.24 0.14 -0.16 0.18 11 1 0.04 -0.16 -0.23 -0.08 -0.05 -0.04 0.11 0.08 -0.03 12 1 -0.04 0.17 -0.22 0.11 -0.02 -0.24 0.14 -0.16 -0.18 13 1 -0.10 0.12 0.23 0.09 0.04 -0.04 0.13 0.04 0.03 14 1 -0.11 0.13 0.22 0.05 0.10 -0.24 -0.04 0.21 -0.18 15 1 0.11 -0.13 0.22 -0.05 -0.10 -0.24 -0.04 0.21 0.18 16 1 0.10 -0.12 0.23 -0.09 -0.04 -0.04 0.13 0.04 -0.03 7 8 9 A" A' A' Frequencies -- 459.4914 494.0060 858.3821 Red. masses -- 1.7176 1.8148 1.4372 Frc consts -- 0.2137 0.2609 0.6239 IR Inten -- 2.6686 0.0416 0.1274 Raman Activ -- 0.6994 8.2119 5.1550 Depolar (P) -- 0.7500 0.1999 0.7293 Depolar (U) -- 0.8571 0.3331 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.02 0.05 -0.07 0.05 -0.03 0.02 0.00 2 6 -0.11 -0.05 -0.03 -0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.01 0.09 0.02 -0.02 0.08 0.05 0.00 -0.04 0.00 4 6 0.01 -0.09 0.02 -0.02 0.08 -0.05 0.00 -0.04 0.00 5 6 0.11 0.05 -0.03 -0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.06 0.07 0.02 0.05 -0.07 -0.05 -0.03 0.02 0.00 7 1 0.23 0.16 -0.03 0.21 0.14 -0.01 0.10 0.08 -0.38 8 1 -0.09 -0.04 -0.13 -0.04 -0.02 -0.32 0.06 0.03 -0.23 9 1 0.09 0.04 -0.13 -0.04 -0.02 0.32 0.06 0.03 0.23 10 1 -0.20 0.30 0.09 0.17 -0.27 -0.12 0.03 -0.07 -0.22 11 1 -0.23 -0.16 -0.03 0.21 0.14 0.01 0.10 0.08 0.38 12 1 0.20 -0.30 0.09 0.17 -0.27 0.12 0.03 -0.07 0.22 13 1 0.27 0.09 -0.03 0.24 0.08 -0.01 0.13 0.03 -0.38 14 1 -0.12 0.35 0.09 -0.11 0.30 0.12 -0.04 0.07 0.21 15 1 0.12 -0.35 0.09 -0.11 0.30 -0.12 -0.04 0.07 -0.21 16 1 -0.27 -0.09 -0.03 0.24 0.08 0.01 0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.5712 871.9787 886.1346 Red. masses -- 1.2609 1.4585 1.0879 Frc consts -- 0.5566 0.6534 0.5033 IR Inten -- 15.7300 72.0583 7.5801 Raman Activ -- 1.1137 6.2421 0.6418 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 0.02 0.04 -0.04 -0.03 0.02 -0.03 -0.04 0.00 0.01 2 6 0.03 -0.06 0.00 0.00 0.00 0.13 0.01 -0.01 0.00 3 6 -0.04 0.01 0.04 -0.01 -0.03 -0.03 0.02 0.03 -0.01 4 6 -0.04 0.01 -0.04 0.01 0.03 -0.03 0.02 0.03 0.01 5 6 0.03 -0.06 0.00 0.00 0.00 0.13 0.01 -0.01 0.00 6 6 0.02 0.04 0.04 0.03 -0.02 -0.03 -0.04 0.00 -0.01 7 1 -0.01 -0.08 -0.29 0.04 0.01 -0.38 0.15 0.15 -0.37 8 1 0.03 -0.05 0.00 0.08 0.04 -0.39 0.04 -0.08 0.00 9 1 0.03 -0.05 0.00 -0.08 -0.04 -0.39 0.04 -0.08 0.00 10 1 -0.03 0.12 0.37 0.01 0.02 0.12 0.07 -0.17 -0.18 11 1 -0.01 -0.08 0.29 -0.04 -0.01 -0.38 0.15 0.15 0.37 12 1 -0.03 0.12 -0.37 -0.01 -0.02 0.12 0.07 -0.17 0.18 13 1 0.07 -0.04 0.28 0.03 0.03 -0.38 -0.21 -0.03 0.37 14 1 -0.08 0.10 0.37 -0.02 0.01 0.12 0.09 -0.15 -0.18 15 1 -0.08 0.10 -0.37 0.02 -0.01 0.12 0.09 -0.15 0.18 16 1 0.07 -0.04 -0.28 -0.03 -0.03 -0.38 -0.21 -0.03 -0.37 13 14 15 A" A" A' Frequencies -- 981.3338 1085.3458 1105.8109 Red. masses -- 1.2300 1.0421 1.8286 Frc consts -- 0.6979 0.7233 1.3174 IR Inten -- 0.0000 0.0000 2.6510 Raman Activ -- 0.7718 3.8337 7.2059 Depolar (P) -- 0.7500 0.7500 0.0454 Depolar (U) -- 0.8571 0.8571 0.0868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.03 0.00 0.01 -0.05 0.09 0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.11 3 6 0.05 0.05 0.00 -0.02 -0.02 -0.01 0.04 -0.10 0.04 4 6 -0.05 -0.05 0.00 0.02 0.02 -0.01 0.04 -0.10 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.11 6 6 0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 0.09 -0.04 7 1 0.12 0.18 -0.27 -0.06 -0.20 -0.25 0.12 0.28 -0.18 8 1 0.06 -0.13 0.00 -0.08 0.17 0.00 -0.10 -0.05 0.41 9 1 -0.06 0.13 0.00 0.08 -0.17 0.00 -0.10 -0.05 -0.41 10 1 -0.05 0.20 0.27 0.11 -0.23 0.24 0.04 -0.06 0.09 11 1 -0.12 -0.18 -0.27 0.06 0.20 -0.25 0.12 0.28 0.18 12 1 0.05 -0.20 0.27 -0.11 0.23 0.24 0.04 -0.06 -0.09 13 1 -0.22 0.02 0.27 0.20 -0.08 0.25 0.30 -0.08 -0.18 14 1 0.13 -0.16 -0.27 -0.12 0.23 -0.24 -0.02 0.07 -0.09 15 1 -0.13 0.16 -0.27 0.12 -0.23 -0.24 -0.02 0.07 0.09 16 1 0.22 -0.02 0.27 -0.20 0.08 0.25 0.30 -0.08 0.18 16 17 18 A' A" A' Frequencies -- 1119.4387 1131.1348 1160.8642 Red. masses -- 1.0766 1.9136 1.2598 Frc consts -- 0.7949 1.4425 1.0003 IR Inten -- 0.2040 26.4482 0.1542 Raman Activ -- 0.0001 0.1150 19.2115 Depolar (P) -- 0.6312 0.7500 0.3219 Depolar (U) -- 0.7739 0.8571 0.4871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.07 0.12 -0.01 -0.03 0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.02 -0.01 0.03 3 6 0.02 0.03 0.01 0.05 -0.13 -0.01 0.03 -0.05 -0.03 4 6 0.02 0.03 -0.01 -0.05 0.13 -0.01 0.03 -0.05 0.03 5 6 0.00 0.00 0.00 0.03 0.01 -0.03 -0.02 -0.01 -0.03 6 6 -0.04 0.00 0.01 0.07 -0.12 -0.01 -0.03 0.06 0.03 7 1 0.07 0.22 0.19 0.10 0.40 0.05 0.00 0.22 0.36 8 1 0.12 -0.24 0.00 -0.07 -0.03 0.18 0.00 0.00 -0.13 9 1 0.12 -0.24 0.00 0.07 0.03 0.18 0.00 0.00 0.13 10 1 0.10 -0.23 0.25 -0.05 0.07 0.17 0.02 -0.02 -0.24 11 1 0.07 0.22 -0.19 -0.10 -0.40 0.05 0.00 0.22 -0.36 12 1 0.10 -0.23 -0.25 0.05 -0.07 0.17 0.02 -0.02 0.24 13 1 -0.21 0.08 -0.19 0.38 -0.17 0.05 0.18 -0.14 0.36 14 1 0.12 -0.22 0.25 -0.03 0.08 0.17 0.00 0.03 0.24 15 1 0.12 -0.22 -0.25 0.03 -0.08 0.17 0.00 0.03 -0.24 16 1 -0.21 0.08 0.19 -0.38 0.17 0.05 0.18 -0.14 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6079 1188.1940 1198.4122 Red. masses -- 1.2207 1.2183 1.2363 Frc consts -- 0.9721 1.0134 1.0462 IR Inten -- 31.5961 0.0000 0.0000 Raman Activ -- 2.9808 5.3867 6.9430 Depolar (P) -- 0.7500 0.1465 0.7500 Depolar (U) -- 0.8571 0.2556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 -0.01 -0.07 2 6 0.03 0.02 -0.06 0.05 0.02 -0.03 0.01 -0.01 0.00 3 6 -0.03 0.00 0.03 -0.04 0.03 -0.02 0.00 -0.01 0.07 4 6 0.03 0.00 0.03 -0.04 0.03 0.02 0.00 0.01 0.07 5 6 -0.03 -0.02 -0.06 0.05 0.02 0.03 -0.01 0.01 0.00 6 6 0.02 0.03 0.03 0.00 -0.05 0.02 0.00 0.01 -0.07 7 1 0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 0.03 0.33 8 1 -0.05 -0.02 0.46 -0.02 -0.01 0.44 0.01 -0.01 0.00 9 1 0.05 0.02 0.46 -0.02 -0.01 -0.44 -0.01 0.01 0.00 10 1 0.02 0.03 0.09 -0.01 -0.03 -0.38 0.01 -0.02 0.36 11 1 -0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 -0.03 0.33 12 1 -0.02 -0.03 0.09 -0.01 -0.03 0.38 -0.01 0.02 0.36 13 1 -0.01 0.07 -0.35 -0.04 0.04 -0.03 0.01 0.06 -0.33 14 1 -0.04 0.01 0.09 -0.03 0.01 0.38 -0.01 0.02 -0.36 15 1 0.04 -0.01 0.09 -0.03 0.01 -0.38 0.01 -0.02 -0.36 16 1 0.01 -0.07 -0.35 -0.04 0.04 0.03 -0.01 -0.06 -0.33 22 23 24 A" A' A" Frequencies -- 1218.7152 1396.8070 1403.0815 Red. masses -- 1.2707 1.4486 2.0924 Frc consts -- 1.1120 1.6652 2.4269 IR Inten -- 20.3318 3.5526 2.0936 Raman Activ -- 3.2465 7.0411 2.6319 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.07 -0.03 -0.06 0.02 -0.07 -0.06 -0.03 2 6 0.00 0.00 -0.02 -0.04 0.09 0.00 0.15 0.07 0.04 3 6 0.02 -0.03 0.07 0.07 -0.02 -0.02 -0.09 -0.02 -0.03 4 6 -0.02 0.03 0.07 0.07 -0.02 0.02 0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 -0.04 0.09 0.00 -0.15 -0.07 0.04 6 6 0.01 -0.03 0.07 -0.03 -0.06 -0.02 0.07 0.06 -0.03 7 1 0.06 0.09 -0.13 -0.01 -0.10 -0.11 0.00 0.08 0.15 8 1 0.02 0.01 -0.14 -0.22 0.45 0.00 0.16 0.08 0.04 9 1 -0.02 -0.01 -0.14 -0.22 0.45 0.00 -0.16 -0.08 0.04 10 1 -0.03 0.05 -0.45 0.04 -0.20 0.23 -0.12 0.40 -0.06 11 1 -0.06 -0.09 -0.13 -0.01 -0.10 0.11 0.00 -0.08 0.15 12 1 0.03 -0.05 -0.45 0.04 -0.20 -0.23 0.12 -0.40 -0.06 13 1 0.11 0.00 -0.13 0.09 -0.05 0.11 0.06 -0.05 0.15 14 1 -0.02 0.06 -0.45 0.13 -0.15 0.23 -0.24 0.34 -0.06 15 1 0.02 -0.06 -0.45 0.13 -0.15 -0.23 0.24 -0.34 -0.06 16 1 -0.11 0.00 -0.13 0.09 -0.05 -0.11 -0.06 0.05 0.15 25 26 27 A' A" A' Frequencies -- 1417.6740 1423.8314 1583.1223 Red. masses -- 1.8748 1.3466 1.3349 Frc consts -- 2.2200 1.6084 1.9712 IR Inten -- 0.1061 0.0000 10.3972 Raman Activ -- 9.9199 8.7880 0.0174 Depolar (P) -- 0.0503 0.7500 0.7500 Depolar (U) -- 0.0958 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.01 -0.03 -0.06 -0.02 0.03 0.01 0.02 2 6 0.14 0.07 0.03 -0.03 0.06 0.00 -0.05 0.10 0.00 3 6 -0.08 -0.03 -0.01 0.07 -0.01 0.02 -0.02 -0.02 -0.02 4 6 -0.08 -0.03 0.01 -0.07 0.01 0.02 -0.02 -0.02 0.02 5 6 0.14 0.07 -0.03 0.03 -0.06 0.00 -0.05 0.10 0.00 6 6 -0.07 -0.05 0.01 0.03 0.06 -0.02 0.03 0.01 -0.02 7 1 0.02 0.10 0.10 -0.04 -0.07 0.01 -0.13 -0.28 -0.08 8 1 0.15 0.07 0.02 -0.27 0.56 0.00 0.21 -0.44 0.00 9 1 0.15 0.07 -0.02 0.27 -0.56 0.00 0.21 -0.44 0.00 10 1 0.12 -0.38 0.20 -0.04 0.20 -0.02 0.09 -0.12 -0.01 11 1 0.02 0.10 -0.10 0.04 0.07 0.01 -0.13 -0.28 0.08 12 1 0.12 -0.38 -0.20 0.04 -0.20 -0.02 0.09 -0.12 0.01 13 1 0.09 -0.05 0.10 0.08 -0.02 -0.01 0.30 -0.06 0.08 14 1 -0.22 0.33 -0.20 0.13 -0.15 0.02 0.04 -0.15 -0.01 15 1 -0.22 0.33 0.20 -0.13 0.15 0.02 0.04 -0.15 0.01 16 1 0.09 -0.05 -0.10 -0.08 0.02 -0.01 0.30 -0.06 -0.08 28 29 30 A" A" A' Frequencies -- 1599.8321 1671.4721 1687.1582 Red. masses -- 1.1981 1.2691 1.4977 Frc consts -- 1.8068 2.0890 2.5118 IR Inten -- 0.0000 0.5818 0.2960 Raman Activ -- 9.2937 3.5424 23.0481 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 0.02 0.02 0.00 -0.01 -0.07 -0.01 -0.01 0.09 -0.01 2 6 -0.04 0.08 0.00 0.02 0.01 0.02 0.04 -0.09 0.00 3 6 -0.03 0.00 0.00 -0.06 0.04 -0.01 -0.04 0.05 0.02 4 6 0.03 0.00 0.00 0.06 -0.04 -0.01 -0.04 0.05 -0.02 5 6 0.04 -0.08 0.00 -0.02 -0.01 0.02 0.04 -0.09 0.00 6 6 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.01 0.09 0.01 7 1 -0.19 -0.31 -0.03 0.23 0.29 0.03 -0.25 -0.24 0.06 8 1 0.13 -0.26 0.00 0.03 0.02 0.00 -0.11 0.21 0.00 9 1 -0.13 0.26 0.00 -0.03 -0.02 0.00 -0.11 0.21 0.00 10 1 -0.15 0.22 0.05 0.20 -0.26 -0.04 0.23 -0.32 -0.10 11 1 0.19 0.31 -0.03 -0.23 -0.29 0.03 -0.25 -0.24 -0.06 12 1 0.15 -0.22 0.05 -0.20 0.26 -0.04 0.23 -0.32 0.10 13 1 0.36 -0.04 0.03 0.37 0.01 0.03 0.20 0.05 -0.06 14 1 0.08 -0.25 -0.05 0.08 -0.31 -0.04 0.08 -0.26 -0.08 15 1 -0.08 0.25 -0.05 -0.08 0.31 -0.04 0.08 -0.26 0.08 16 1 -0.36 0.04 0.03 -0.37 -0.01 0.03 0.20 0.05 0.06 31 32 33 A' A" A" Frequencies -- 1687.1953 1747.6655 3302.2195 Red. masses -- 1.2465 2.8560 1.0703 Frc consts -- 2.0906 5.1396 6.8764 IR Inten -- 8.1992 0.0000 0.2690 Raman Activ -- 10.9350 22.0594 20.4336 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 -0.02 0.13 0.02 0.00 0.02 0.00 2 6 0.03 0.00 0.02 0.10 -0.20 0.00 0.04 0.02 0.01 3 6 -0.07 0.04 0.00 -0.09 0.10 -0.02 0.02 -0.02 0.00 4 6 -0.07 0.04 0.00 0.09 -0.10 -0.02 -0.02 0.02 0.00 5 6 0.03 0.00 -0.02 -0.10 0.20 0.00 -0.04 -0.02 0.01 6 6 -0.01 -0.06 0.01 0.02 -0.13 0.02 0.00 -0.02 0.00 7 1 0.19 0.25 0.02 -0.18 -0.09 0.01 0.20 -0.13 0.04 8 1 0.01 0.05 0.00 -0.17 0.34 0.00 -0.47 -0.23 -0.09 9 1 0.01 0.05 0.00 0.17 -0.34 0.00 0.47 0.23 -0.09 10 1 -0.16 0.21 0.05 -0.20 0.24 0.01 0.15 0.08 0.00 11 1 0.19 0.25 -0.02 0.18 0.09 0.01 -0.20 0.13 0.04 12 1 -0.16 0.21 -0.05 0.20 -0.24 0.01 -0.15 -0.08 0.00 13 1 0.40 0.01 0.00 0.18 0.09 -0.01 0.02 0.28 0.05 14 1 0.10 -0.36 -0.08 0.06 -0.30 -0.01 -0.20 -0.09 0.00 15 1 0.10 -0.36 0.08 -0.06 0.30 -0.01 0.20 0.09 0.00 16 1 0.40 0.01 0.00 -0.18 -0.09 -0.01 -0.02 -0.28 0.05 34 35 36 A" A' A" Frequencies -- 3302.8490 3307.5806 3309.0226 Red. masses -- 1.0590 1.0815 1.0760 Frc consts -- 6.8067 6.9709 6.9417 IR Inten -- 0.0010 27.5273 31.2180 Raman Activ -- 26.8720 77.2922 2.3909 Depolar (P) -- 0.7500 0.7037 0.7500 Depolar (U) -- 0.8571 0.8261 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.03 -0.02 -0.01 3 6 -0.03 0.01 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 4 6 0.03 -0.01 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 -0.02 0.01 0.03 0.02 -0.01 6 6 -0.01 -0.03 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 7 1 0.27 -0.17 0.06 -0.15 0.10 -0.03 0.16 -0.10 0.03 8 1 -0.03 -0.01 -0.01 0.58 0.28 0.11 0.38 0.18 0.07 9 1 0.03 0.01 -0.01 0.58 0.28 -0.11 -0.38 -0.18 0.07 10 1 0.35 0.20 0.00 0.05 0.03 0.00 0.30 0.17 0.00 11 1 -0.27 0.17 0.06 -0.15 0.10 0.03 -0.16 0.10 0.03 12 1 -0.35 -0.20 0.00 0.05 0.03 0.00 -0.30 -0.17 0.00 13 1 -0.02 -0.28 -0.05 -0.01 -0.18 -0.03 0.02 0.19 0.03 14 1 0.35 0.15 0.00 0.06 0.03 0.00 -0.32 -0.13 0.00 15 1 -0.35 -0.15 0.00 0.06 0.03 0.00 0.32 0.13 0.00 16 1 0.02 0.28 -0.05 -0.01 -0.18 0.03 -0.02 -0.19 0.03 37 38 39 A' A' A" Frequencies -- 3317.5277 3324.6680 3379.8108 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8458 6.9324 7.5043 IR Inten -- 30.9113 1.1082 0.0003 Raman Activ -- 0.2609 362.0581 23.5542 Depolar (P) -- 0.7015 0.0788 0.7500 Depolar (U) -- 0.8245 0.1461 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.01 0.03 -0.02 0.00 -0.03 -0.04 -0.01 4 6 -0.03 0.02 -0.01 0.03 -0.02 0.00 0.03 0.04 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 0.01 0.01 7 1 0.28 -0.18 0.06 0.25 -0.17 0.05 -0.31 0.22 -0.07 8 1 0.00 0.00 0.00 0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.32 -0.18 0.00 -0.31 -0.18 0.00 0.25 0.15 0.00 11 1 0.28 -0.18 -0.06 0.25 -0.17 -0.05 0.31 -0.22 -0.07 12 1 -0.32 -0.18 0.00 -0.31 -0.18 0.00 -0.25 -0.15 0.00 13 1 -0.03 -0.33 -0.06 0.02 0.30 0.05 0.02 0.39 0.07 14 1 0.34 0.14 0.00 -0.33 -0.14 0.00 0.29 0.11 0.00 15 1 0.34 0.14 0.00 -0.33 -0.14 0.00 -0.29 -0.11 0.00 16 1 -0.03 -0.33 0.06 0.02 0.30 -0.05 -0.02 -0.39 0.07 40 41 42 A" A' A' Frequencies -- 3383.9210 3396.8446 3403.6670 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.6158 12.6287 40.1260 Raman Activ -- 36.0867 92.2554 97.8497 Depolar (P) -- 0.7500 0.7500 0.6011 Depolar (U) -- 0.8571 0.8571 0.7509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.02 -0.04 -0.01 0.03 0.04 0.01 0.03 0.04 0.00 4 6 0.02 0.04 -0.01 0.03 0.04 -0.01 0.03 0.04 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.05 -0.01 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 7 1 0.32 -0.22 0.07 0.29 -0.20 0.07 -0.29 0.20 -0.06 8 1 0.13 0.07 0.03 0.00 0.00 0.00 -0.12 -0.06 -0.02 9 1 -0.13 -0.07 0.03 0.00 0.00 0.00 -0.12 -0.06 0.02 10 1 -0.26 -0.16 0.00 0.29 0.17 0.00 -0.29 -0.18 0.00 11 1 -0.32 0.22 0.07 0.29 -0.20 -0.07 -0.29 0.20 0.06 12 1 0.26 0.16 0.00 0.29 0.17 0.00 -0.29 -0.18 0.00 13 1 0.02 0.37 0.07 -0.02 -0.36 -0.07 -0.02 -0.34 -0.06 14 1 0.28 0.11 0.00 -0.32 -0.13 0.00 -0.32 -0.12 0.00 15 1 -0.28 -0.11 0.00 -0.32 -0.13 0.00 -0.32 -0.12 0.00 16 1 -0.02 -0.37 0.07 -0.02 -0.36 0.07 -0.02 -0.34 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96442 480.11615 758.29196 X 0.00000 -0.44036 0.89782 Y 0.00000 0.89782 0.44036 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11422 Rotational constants (GHZ): 4.53493 3.75897 2.38001 1 imaginary frequencies ignored. Zero-point vibrational energy 398754.3 (Joules/Mol) 95.30456 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.91 549.58 568.79 635.71 660.48 (Kelvin) 661.10 710.76 1235.02 1245.36 1254.58 1274.95 1411.92 1561.57 1591.01 1610.62 1627.45 1670.22 1672.73 1709.54 1724.25 1753.46 2009.69 2018.72 2039.71 2048.57 2277.76 2301.80 2404.87 2427.44 2427.49 2514.50 4751.15 4752.06 4758.86 4760.94 4773.18 4783.45 4862.79 4868.70 4887.30 4897.11 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158452 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445295 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.561 74.550 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.060 15.600 8.947 Vibration 1 0.620 1.897 2.611 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.817 1.340 0.768 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257080D-56 -56.589932 -130.303134 Total V=0 0.185657D+14 13.268710 30.552335 Vib (Bot) 0.645522D-69 -69.190089 -159.316068 Vib (Bot) 1 0.130686D+01 0.116229 0.267627 Vib (Bot) 2 0.472690D+00 -0.325423 -0.749315 Vib (Bot) 3 0.452388D+00 -0.344489 -0.793216 Vib (Bot) 4 0.390682D+00 -0.408177 -0.939862 Vib (Bot) 5 0.370803D+00 -0.430857 -0.992085 Vib (Bot) 6 0.370322D+00 -0.431421 -0.993384 Vib (Bot) 7 0.334460D+00 -0.475655 -1.095237 Vib (V=0) 0.466180D+01 0.668553 1.539401 Vib (V=0) 1 0.189924D+01 0.278581 0.641456 Vib (V=0) 2 0.118807D+01 0.074841 0.172327 Vib (V=0) 3 0.117428D+01 0.069772 0.160656 Vib (V=0) 4 0.113453D+01 0.054817 0.126221 Vib (V=0) 5 0.112249D+01 0.050183 0.115550 Vib (V=0) 6 0.112220D+01 0.050072 0.115295 Vib (V=0) 7 0.110155D+01 0.042005 0.096719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134360 11.822301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074666 0.000023196 -0.000051272 2 6 0.000210712 0.000027084 -0.000029937 3 6 -0.000094301 -0.000033908 -0.000024837 4 6 -0.000007886 -0.000006321 -0.000102748 5 6 -0.000046602 -0.000055060 0.000202054 6 6 -0.000052696 0.000030210 -0.000071081 7 1 -0.000010812 0.000022334 0.000038958 8 1 -0.000003573 -0.000005063 0.000050631 9 1 0.000049527 0.000011888 0.000002756 10 1 -0.000010431 -0.000025429 0.000018172 11 1 0.000029721 0.000035274 0.000002414 12 1 0.000026056 -0.000013781 -0.000014725 13 1 -0.000002396 -0.000002746 -0.000002673 14 1 -0.000003519 -0.000001953 -0.000008970 15 1 -0.000007640 -0.000003268 -0.000005255 16 1 -0.000001495 -0.000002458 -0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210712 RMS 0.000054532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053594 RMS 0.000022750 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 --- -0.07798 0.00293 0.00915 0.01564 0.01655 Eigenvalues --- 0.01702 0.03081 0.03118 0.03762 0.03994 Eigenvalues --- 0.04923 0.05000 0.05486 0.05885 0.06446 Eigenvalues --- 0.06456 0.06624 0.06647 0.06910 0.07542 Eigenvalues --- 0.08516 0.08747 0.10159 0.13078 0.13198 Eigenvalues --- 0.14246 0.16309 0.22096 0.38570 0.38618 Eigenvalues --- 0.38970 0.39086 0.39272 0.39610 0.39770 Eigenvalues --- 0.39807 0.39883 0.40184 0.40267 0.48022 Eigenvalues --- 0.48517 0.57774 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 -0.55519 0.55514 0.14996 0.14996 -0.14993 R10 D6 D41 D34 D21 1 -0.14993 0.11757 -0.11757 -0.11750 0.11750 Angle between quadratic step and forces= 49.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040655 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 8.51D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.00004 0.00000 -0.00003 -0.00003 2.61055 R2 4.04320 -0.00005 0.00000 0.00079 0.00079 4.04398 R3 2.02936 0.00004 0.00000 0.00009 0.00009 2.02944 R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R5 2.61051 0.00005 0.00000 0.00004 0.00004 2.61055 R6 2.03398 0.00004 0.00000 0.00006 0.00006 2.03404 R7 4.04318 -0.00002 0.00000 0.00080 0.00080 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.61051 0.00005 0.00000 0.00004 0.00004 2.61055 R11 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61058 0.00004 0.00000 -0.00003 -0.00003 2.61055 R14 2.03398 0.00004 0.00000 0.00006 0.00006 2.03404 R15 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R16 2.02936 0.00004 0.00000 0.00009 0.00009 2.02944 A1 1.80487 -0.00001 0.00000 -0.00045 -0.00045 1.80442 A2 2.08794 0.00000 0.00000 0.00016 0.00016 2.08810 A3 2.07448 0.00000 0.00000 -0.00010 -0.00010 2.07439 A4 1.76382 0.00000 0.00000 0.00024 0.00024 1.76406 A5 1.59544 0.00000 0.00000 -0.00032 -0.00032 1.59512 A6 2.00144 0.00001 0.00000 0.00021 0.00021 2.00165 A7 2.12399 -0.00003 0.00000 -0.00020 -0.00021 2.12379 A8 2.04961 0.00001 0.00000 0.00029 0.00029 2.04989 A9 2.04953 0.00003 0.00000 0.00037 0.00037 2.04989 A10 1.80488 -0.00002 0.00000 -0.00046 -0.00046 1.80442 A11 2.08796 0.00000 0.00000 0.00014 0.00014 2.08810 A12 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A13 1.76413 0.00000 0.00000 -0.00007 -0.00007 1.76406 A14 1.59507 0.00002 0.00000 0.00005 0.00005 1.59512 A15 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A16 1.80488 -0.00002 0.00000 -0.00046 -0.00046 1.80442 A17 1.59507 0.00002 0.00000 0.00005 0.00005 1.59512 A18 1.76413 0.00000 0.00000 -0.00007 -0.00007 1.76406 A19 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A20 2.08796 0.00000 0.00000 0.00014 0.00014 2.08810 A21 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A22 2.12399 -0.00003 0.00000 -0.00020 -0.00021 2.12379 A23 2.04953 0.00003 0.00000 0.00037 0.00037 2.04989 A24 2.04961 0.00001 0.00000 0.00029 0.00029 2.04989 A25 1.80487 -0.00001 0.00000 -0.00045 -0.00045 1.80442 A26 1.59544 0.00000 0.00000 -0.00032 -0.00032 1.59512 A27 1.76382 0.00000 0.00000 0.00024 0.00024 1.76406 A28 2.07448 0.00000 0.00000 -0.00010 -0.00010 2.07439 A29 2.08794 0.00000 0.00000 0.00016 0.00016 2.08810 A30 2.00144 0.00001 0.00000 0.00021 0.00021 2.00165 D1 -1.12907 -0.00005 0.00000 -0.00108 -0.00108 -1.13015 D2 1.63765 0.00000 0.00000 0.00036 0.00036 1.63800 D3 -3.07081 -0.00004 0.00000 -0.00113 -0.00113 -3.07194 D4 -0.30409 0.00001 0.00000 0.00030 0.00030 -0.30379 D5 0.60275 -0.00005 0.00000 -0.00176 -0.00176 0.60100 D6 -2.91371 0.00000 0.00000 -0.00032 -0.00032 -2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09696 0.00000 0.00000 -0.00027 -0.00027 2.09669 D9 -2.17060 0.00000 0.00000 -0.00009 -0.00009 -2.17070 D10 2.17060 0.00000 0.00000 0.00009 0.00009 2.17070 D11 -2.01562 -0.00001 0.00000 -0.00017 -0.00017 -2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09696 0.00000 0.00000 0.00027 0.00027 -2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01562 0.00001 0.00000 0.00017 0.00017 2.01580 D16 1.12908 0.00004 0.00000 0.00107 0.00107 1.13015 D17 3.07122 0.00003 0.00000 0.00073 0.00073 3.07194 D18 -0.60227 0.00003 0.00000 0.00127 0.00127 -0.60100 D19 -1.63766 0.00000 0.00000 -0.00034 -0.00034 -1.63800 D20 0.30448 -0.00002 0.00000 -0.00069 -0.00069 0.30379 D21 2.91418 -0.00001 0.00000 -0.00014 -0.00014 2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09671 0.00000 0.00000 0.00002 0.00002 -2.09669 D24 2.17076 0.00000 0.00000 -0.00006 -0.00006 2.17070 D25 -2.17076 0.00000 0.00000 0.00006 0.00006 -2.17070 D26 2.01572 0.00000 0.00000 0.00008 0.00008 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01572 0.00000 0.00000 -0.00008 -0.00008 -2.01580 D31 -1.12908 -0.00004 0.00000 -0.00107 -0.00107 -1.13015 D32 1.63766 0.00000 0.00000 0.00034 0.00034 1.63800 D33 0.60227 -0.00003 0.00000 -0.00127 -0.00127 0.60100 D34 -2.91418 0.00001 0.00000 0.00014 0.00014 -2.91404 D35 -3.07122 -0.00003 0.00000 -0.00073 -0.00073 -3.07194 D36 -0.30448 0.00002 0.00000 0.00069 0.00069 -0.30379 D37 1.12907 0.00005 0.00000 0.00108 0.00108 1.13015 D38 -0.60275 0.00005 0.00000 0.00176 0.00176 -0.60100 D39 3.07081 0.00004 0.00000 0.00113 0.00113 3.07194 D40 -1.63765 0.00000 0.00000 -0.00036 -0.00036 -1.63800 D41 2.91371 0.00000 0.00000 0.00032 0.00032 2.91404 D42 0.30409 -0.00001 0.00000 -0.00030 -0.00030 0.30379 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-3.352220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0763 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0763 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4115 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6301 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.859 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0596 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4121 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6741 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6959 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4339 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4292 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6314 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8511 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0771 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3909 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6819 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3909 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0771 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8511 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6314 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6819 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6959 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4292 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4339 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4115 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4121 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0596 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.859 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6301 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6741 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.691 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8304 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9447 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4233 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.5352 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9434 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1467 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3665 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3665 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4868 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1467 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.4868 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.6913 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 175.9678 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.5074 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8311 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.4454 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9702 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1324 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3755 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3755 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.4921 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1324 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.4921 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.6913 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8311 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.5074 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9702 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -175.9678 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4454 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.691 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.5352 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9447 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8304 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9434 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.4233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RHF|3-21G|C6H10|TC1411|22-Oct-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||1, 5 hexadiene anti qst2||0,1|C,-0.8950437073,2.2206486334,1.4499562223|C ,-0.6141480981,0.9114140478,1.78971666|C,-0.6814365657,-0.109697825,0. 8617440194|C,0.8647600073,0.3839017648,-0.5322935764|C,1.3951720387,1. 5528587467,-0.0218691768|C,0.6511599586,2.7142504874,0.0559122317|H,-0 .7692832183,2.9974800771,2.1806777662|H,-0.0143528076,0.7447091116,2.6 677578564|H,2.2509313593,1.4678664093,0.625397041|H,-0.0707518518,2.92 00007069,-0.7125755321|H,1.0746680349,3.586133291,0.5181870995|H,-1.65 52187415,2.4141839044,0.7159662536|H,-0.3936215346,-1.1047259992,1.145 3375411|H,-1.4280211128,-0.0612020713,0.090861684|H,0.1558634913,0.444 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295,-0.00008027,-0.00001923,-0.00142678,0.00091937,0.00122009,-0.00004 778,0.00044332,-0.00014567,0.00091792,-0.00108182,-0.00021445,-0.00022 292,-0.00004166,0.00013224,0.00012318,0.00116088,-0.00018272,-0.000024 00,0.00012984,-0.00026854,-0.00068771,0.00106108,-0.00075702,-0.154898 73,0.29865181,-0.00326543,-0.00498346,0.00339616,-0.00006891,0.0060297 5,0.00252339,0.00905323,-0.00792982,-0.00785108,-0.02115298,-0.0076510 6,-0.05199136,0.00826478,-0.00220506,0.00429167,0.00169160,-0.00553694 ,-0.00005850,0.00047075,0.00008752,-0.00025976,0.00001536,0.00007139,- 0.00019522,0.00304651,0.00111957,-0.00297875,0.00024762,-0.00078628,0. 00059012,0.00023438,-0.00086306,0.00090780,0.00071028,0.00013068,-0.00 046782,-0.00097011,-0.00012405,0.00074769,0.00032582,0.00014115,0.0000 7205,-0.01418812,0.02304394,0.00276367,0.01558521,-0.00054429,0.048509 95||0.00007467,-0.00002320,0.00005127,-0.00021071,-0.00002708,0.000029 94,0.00009430,0.00003391,0.00002484,0.00000789,0.00000632,0.00010275,0 .00004660,0.00005506,-0.00020205,0.00005270,-0.00003021,0.00007108,0.0 0001081,-0.00002233,-0.00003896,0.00000357,0.00000506,-0.00005063,-0.0 0004953,-0.00001189,-0.00000276,0.00001043,0.00002543,-0.00001817,-0.0 0002972,-0.00003527,-0.00000241,-0.00002606,0.00001378,0.00001473,0.00 000240,0.00000275,0.00000267,0.00000352,0.00000195,0.00000897,0.000007 64,0.00000327,0.00000526,0.00000150,0.00000246,0.00000349|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:07:41 2013.