Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99926 0.20314 0.15034 C 1.87946 -0.44093 -0.1805 C 0.56029 0.21212 -0.49019 C -0.56028 -0.21211 0.49018 C -1.87946 0.44093 0.18048 C -2.99927 -0.20314 -0.15032 H 3.92242 -0.32675 0.36994 H 1.89034 -1.53181 -0.22571 H -1.89034 1.53181 0.22566 H -3.03721 -1.28934 -0.21009 H -3.92243 0.32674 -0.36991 H 3.03719 1.28934 0.21015 H 0.24376 -0.05364 -1.50929 H 0.67324 1.30409 -0.47052 H -0.67323 -1.30408 0.47052 H -0.24376 0.05365 1.50928 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99926 0.20314 0.15034 C 1.87946 -0.44093 -0.1805 C 0.56029 0.21212 -0.49019 C -0.56028 -0.21211 0.49018 C -1.87946 0.44093 0.18048 C -2.99927 -0.20314 -0.15032 H 3.92242 -0.32675 0.36994 H 1.89034 -1.53181 -0.22571 H -1.89034 1.53181 0.22566 H -3.03721 -1.28934 -0.21009 H -3.92243 0.32674 -0.36991 H 3.03719 1.28934 0.21015 H 0.24376 -0.05364 -1.50929 H 0.67324 1.30409 -0.47052 H -0.67323 -1.30408 0.47052 H -0.24376 0.05365 1.50928 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.5200 0.0000 0.0000 2 2.0538 2.0538 0.0000 0.0000 3 2.0570 2.0570 0.0000 0.0000 4 2.8425 2.8425 0.0000 0.0000 5 2.0633 2.0633 0.0000 0.0000 6 2.9256 2.9256 0.0000 0.0000 7 2.0782 2.0782 0.0000 0.0000 8 2.0749 2.0749 0.0000 0.0000 9 2.8425 2.8425 0.0000 0.0000 10 2.0749 2.0749 0.0000 0.0000 11 2.0782 2.0782 0.0000 0.0000 12 2.5200 2.5200 0.0000 0.0000 13 2.0633 2.0633 0.0000 0.0000 14 2.0570 2.0570 0.0000 0.0000 15 2.0538 2.0538 0.0000 0.0000 16 2.1270 2.1270 0.0000 0.0000 17 2.1233 2.1233 0.0000 0.0000 18 2.0329 2.0329 0.0000 0.0000 19 2.1869 2.1869 0.0000 0.0000 20 2.0765 2.0765 0.0000 0.0000 21 2.0197 2.0197 0.0000 0.0000 22 1.9665 1.9665 0.0000 0.0000 23 1.9159 1.9159 0.0000 0.0000 24 1.9155 1.9155 0.0000 0.0000 25 1.8884 1.8884 0.0000 0.0000 26 1.9131 1.9131 0.0000 0.0000 27 1.8614 1.8614 0.0000 0.0000 28 1.9665 1.9665 0.0000 0.0000 29 1.9131 1.9131 0.0000 0.0000 30 1.8884 1.8884 0.0000 0.0000 31 1.9155 1.9155 0.0000 0.0000 32 1.9159 1.9159 0.0000 0.0000 33 1.8614 1.8614 0.0000 0.0000 34 2.1869 2.1869 0.0000 0.0000 35 2.0197 2.0197 0.0000 0.0000 36 2.0765 2.0765 0.0000 0.0000 37 2.1233 2.1233 0.0000 0.0000 38 2.1269 2.1269 0.0000 0.0000 39 2.0329 2.0329 0.0000 0.0000 40 3.1343 3.1343 0.0000 0.0000 41 0.0066 0.0066 0.0000 0.0000 42 -0.0122 -0.0122 0.0000 0.0000 43 -3.1399 -3.1399 0.0000 0.0000 44 -2.0697 -2.0697 0.0000 0.0000 45 2.1077 2.1077 0.0000 0.0000 46 0.0673 0.0673 0.0000 0.0000 47 1.0583 1.0583 0.0000 0.0000 48 -1.0474 -1.0474 0.0000 0.0000 49 -3.0879 -3.0879 0.0000 0.0000 50 -3.1416 -3.1416 0.0000 0.0000 51 -1.0033 -1.0033 0.0000 0.0000 52 1.0202 1.0202 0.0000 0.0000 53 -1.0201 -1.0201 0.0000 0.0000 54 1.1182 1.1182 0.0000 0.0000 55 -3.1416 -3.1416 0.0000 0.0000 56 1.0033 1.0033 0.0000 0.0000 57 -3.1416 -3.1416 0.0000 0.0000 58 -1.1182 -1.1182 0.0000 0.0000 59 2.0698 2.0698 0.0000 0.0000 60 -1.0583 -1.0583 0.0000 0.0000 61 -0.0672 -0.0672 0.0000 0.0000 62 3.0879 3.0879 0.0000 0.0000 63 -2.1077 -2.1077 0.0000 0.0000 64 1.0474 1.0474 0.0000 0.0000 65 0.0122 0.0122 0.0000 0.0000 66 -3.1343 -3.1343 0.0000 0.0000 67 3.1399 3.1399 0.0000 0.0000 68 -0.0066 -0.0066 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 1.3335 1.3335 estimate D2E/DX2 ! ! R2 R(1,7) 1.0868 1.0868 1.0868 estimate D2E/DX2 ! ! R3 R(1,12) 1.0885 1.0885 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.5042 1.5042 1.5042 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 1.5482 1.5482 1.5482 estimate D2E/DX2 ! ! R7 R(3,13) 1.0997 1.0997 1.0997 estimate D2E/DX2 ! ! R8 R(3,14) 1.098 1.098 1.098 estimate D2E/DX2 ! ! R9 R(4,5) 1.5042 1.5042 1.5042 estimate D2E/DX2 ! ! R10 R(4,15) 1.098 1.098 1.098 estimate D2E/DX2 ! ! R11 R(4,16) 1.0997 1.0997 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3335 1.3335 1.3335 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0885 1.0885 1.0885 estimate D2E/DX2 ! ! R15 R(6,11) 1.0868 1.0868 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8653 121.8653 121.8653 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.6586 121.6586 121.6586 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.4756 116.4756 116.4756 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.299 125.299 125.299 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.9767 118.9767 118.9767 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.7199 115.7199 115.7199 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.6707 112.6707 112.6707 estimate D2E/DX2 ! ! A8 A(2,3,13) 109.7736 109.7736 109.7736 estimate D2E/DX2 ! ! A9 A(2,3,14) 109.7474 109.7474 109.7474 estimate D2E/DX2 ! ! A10 A(4,3,13) 108.1964 108.1964 108.1964 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.611 109.611 109.611 estimate D2E/DX2 ! ! A12 A(13,3,14) 106.6516 106.6516 106.6516 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6707 112.6707 112.6707 estimate D2E/DX2 ! ! A14 A(3,4,15) 109.611 109.611 109.611 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.1964 108.1964 108.1964 estimate D2E/DX2 ! ! A16 A(5,4,15) 109.7474 109.7474 109.7474 estimate D2E/DX2 ! ! A17 A(5,4,16) 109.7736 109.7736 109.7736 estimate D2E/DX2 ! ! A18 A(15,4,16) 106.6515 106.6515 106.6515 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2992 125.2992 125.2992 estimate D2E/DX2 ! ! A20 A(4,5,9) 115.7197 115.7197 115.7197 estimate D2E/DX2 ! ! A21 A(6,5,9) 118.9767 118.9767 118.9767 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.6586 121.6586 121.6586 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.8652 121.8652 121.8652 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.4757 116.4757 116.4757 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.5801 179.5801 179.5801 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.3785 0.3785 0.3785 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.7016 -0.7016 -0.7016 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.9032 -179.9032 -179.9032 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -118.5858 -118.5858 -118.5858 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 120.764 120.764 120.764 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.8542 3.8542 3.8542 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 60.6389 60.6389 60.6389 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -60.0113 -60.0113 -60.0113 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -176.9212 -176.9212 -176.9212 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.9996 -179.9996 -179.9996 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -57.4831 -57.4831 -57.4831 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 58.4506 58.4506 58.4506 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -58.4499 -58.4499 -58.4499 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 64.0666 64.0666 64.0666 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -179.9997 -179.9997 -179.9997 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 57.4838 57.4838 57.4838 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -179.9996 -179.9996 -179.9996 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -64.066 -64.066 -64.066 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 118.588 118.588 118.588 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -60.6375 -60.6375 -60.6375 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.8519 -3.8519 -3.8519 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 176.9225 176.9225 176.9225 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -120.7618 -120.7618 -120.7618 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 60.0127 60.0127 60.0127 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 0.7013 0.7013 0.7013 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -179.5811 -179.5811 -179.5811 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.9037 179.9037 179.9037 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -0.3787 -0.3787 -0.3787 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 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 2.999264 0.203137 0.150344 2 6 0 1.879463 -0.440930 -0.180498 3 6 0 0.560290 0.212116 -0.490195 4 6 0 -0.560285 -0.212110 0.490183 5 6 0 -1.879460 0.440929 0.180481 6 6 0 -2.999270 -0.203142 -0.150320 7 1 0 3.922421 -0.326749 0.369943 8 1 0 1.890345 -1.531808 -0.225707 9 1 0 -1.890337 1.531808 0.225663 10 1 0 -3.037206 -1.289344 -0.210091 11 1 0 -3.922431 0.326743 -0.369909 12 1 0 3.037190 1.289337 0.210152 13 1 0 0.243759 -0.053642 -1.509287 14 1 0 0.673236 1.304086 -0.470523 15 1 0 -0.673226 -1.304081 0.470516 16 1 0 -0.243757 0.053652 1.509275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 C 2.521699 1.504194 0.000000 4 C 3.599765 2.540579 1.548159 0.000000 5 C 4.884608 3.877819 2.540578 1.504194 0.000000 6 C 6.019790 4.884618 3.599781 2.521701 1.333504 7 H 1.086841 2.118892 3.511999 4.485784 5.855514 8 H 2.093120 1.091868 2.209134 2.873967 4.274121 9 H 5.067469 4.274115 2.873954 2.209132 1.091869 10 H 6.228674 4.989420 3.908300 2.790332 2.118199 11 H 6.942319 5.855525 4.485799 3.512000 2.118890 12 H 1.088506 2.118199 2.790327 3.908272 4.989401 13 H 3.226936 2.142709 1.099713 2.160898 2.758255 14 H 2.647257 2.141070 1.097972 2.177930 2.772201 15 H 3.982637 2.772196 2.177930 1.097972 2.141070 16 H 3.519406 2.758261 2.160898 1.099713 2.142709 6 7 8 9 10 6 C 0.000000 7 H 6.942317 0.000000 8 H 5.067482 2.436453 0.000000 9 H 2.093119 6.104360 4.887028 0.000000 10 H 1.088506 7.049783 4.933537 3.076376 0.000000 11 H 1.086841 7.906714 6.104373 2.436450 1.849568 12 H 6.228667 1.849568 3.076376 4.933514 6.612449 13 H 3.519429 4.139885 2.558085 3.174598 3.738930 14 H 3.982658 3.731382 3.095737 2.666166 4.534433 15 H 2.647260 4.699497 2.666174 3.095736 2.460049 16 H 3.226927 4.335876 3.174624 2.558092 3.544463 11 12 13 14 15 11 H 0.000000 12 H 7.049778 0.000000 13 H 4.335898 3.544477 0.000000 14 H 4.699518 2.460044 1.762642 0.000000 15 H 3.731385 4.534401 2.514772 3.082377 0.000000 16 H 4.139874 3.738884 3.059559 2.514768 1.762641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 -0.203137 -0.150344 2 6 0 1.879463 0.440930 0.180498 3 6 0 0.560290 -0.212116 0.490195 4 6 0 -0.560285 0.212110 -0.490183 5 6 0 -1.879460 -0.440929 -0.180481 6 6 0 -2.999270 0.203142 0.150320 7 1 0 3.922421 0.326749 -0.369943 8 1 0 1.890345 1.531808 0.225707 9 1 0 -1.890337 -1.531808 -0.225663 10 1 0 -3.037206 1.289344 0.210091 11 1 0 -3.922431 -0.326743 0.369909 12 1 0 3.037190 -1.289337 -0.210152 13 1 0 0.243759 0.053642 1.509287 14 1 0 0.673236 -1.304086 0.470523 15 1 0 -0.673226 1.304081 -0.470516 16 1 0 -0.243757 -0.053652 -1.509275 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778406 1.3346989 1.3142987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834832545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722210. 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) = -231.690240463 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0031 ********************************************************************** 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 -- -11.17815 -11.17795 -11.17250 -11.17227 -11.16451 Alpha occ. eigenvalues -- -11.16451 -1.09649 -1.04904 -0.97259 -0.86456 Alpha occ. eigenvalues -- -0.75863 -0.74912 -0.65315 -0.63453 -0.61039 Alpha occ. eigenvalues -- -0.56327 -0.56227 -0.52751 -0.49477 -0.47791 Alpha occ. eigenvalues -- -0.46616 -0.36866 -0.35087 Alpha virt. eigenvalues -- 0.18002 0.18953 0.28107 0.28151 0.29986 Alpha virt. eigenvalues -- 0.31890 0.32837 0.33611 0.36937 0.37012 Alpha virt. eigenvalues -- 0.37218 0.38895 0.44182 0.51461 0.52519 Alpha virt. eigenvalues -- 0.59915 0.60086 0.86535 0.90413 0.92993 Alpha virt. eigenvalues -- 0.95162 0.98858 1.00250 1.01307 1.01997 Alpha virt. eigenvalues -- 1.09378 1.10352 1.11018 1.11368 1.12538 Alpha virt. eigenvalues -- 1.18550 1.21124 1.26752 1.29543 1.31879 Alpha virt. eigenvalues -- 1.35292 1.35544 1.37881 1.38296 1.41243 Alpha virt. eigenvalues -- 1.41632 1.44692 1.61614 1.65916 1.71076 Alpha virt. eigenvalues -- 1.75442 1.80526 1.97488 2.13805 2.21513 Alpha virt. eigenvalues -- 2.53078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195840 0.545010 -0.076417 0.000906 -0.000048 0.000000 2 C 0.545010 5.264007 0.270542 -0.078475 0.004096 -0.000048 3 C -0.076417 0.270542 5.461363 0.231745 -0.078475 0.000906 4 C 0.000906 -0.078475 0.231745 5.461363 0.270541 -0.076416 5 C -0.000048 0.004096 -0.078475 0.270541 5.264007 0.545011 6 C 0.000000 -0.000048 0.000906 -0.076416 0.545011 5.195839 7 H 0.393491 -0.049255 0.002418 -0.000062 0.000000 0.000000 8 H -0.040204 0.395728 -0.040485 -0.000193 -0.000029 0.000002 9 H 0.000002 -0.000029 -0.000193 -0.040485 0.395728 -0.040204 10 H 0.000000 0.000000 0.000033 -0.001416 -0.053498 0.396739 11 H 0.000000 0.000000 -0.000062 0.002418 -0.049255 0.393491 12 H 0.396739 -0.053498 -0.001416 0.000033 0.000000 0.000000 13 H 0.000583 -0.046234 0.381546 -0.049684 0.001031 0.000724 14 H 0.001549 -0.049886 0.390785 -0.043084 -0.000048 0.000149 15 H 0.000149 -0.000048 -0.043084 0.390785 -0.049886 0.001549 16 H 0.000724 0.001031 -0.049684 0.381546 -0.046234 0.000583 7 8 9 10 11 12 1 C 0.393491 -0.040204 0.000002 0.000000 0.000000 0.396739 2 C -0.049255 0.395728 -0.000029 0.000000 0.000000 -0.053498 3 C 0.002418 -0.040485 -0.000193 0.000033 -0.000062 -0.001416 4 C -0.000062 -0.000193 -0.040485 -0.001416 0.002418 0.000033 5 C 0.000000 -0.000029 0.395728 -0.053498 -0.049255 0.000000 6 C 0.000000 0.000002 -0.040204 0.396739 0.393491 0.000000 7 H 0.466959 -0.001907 0.000000 0.000000 0.000000 -0.021281 8 H -0.001907 0.463317 0.000000 0.000000 0.000000 0.002169 9 H 0.000000 0.000000 0.463318 0.002169 -0.001907 0.000000 10 H 0.000000 0.000000 0.002169 0.471718 -0.021281 0.000000 11 H 0.000000 0.000000 -0.001907 -0.021281 0.466959 0.000000 12 H -0.021281 0.002169 0.000000 0.000000 0.000000 0.471718 13 H -0.000056 -0.000448 0.000205 0.000044 -0.000008 0.000053 14 H 0.000059 0.002215 0.001498 0.000003 0.000000 0.002270 15 H 0.000000 0.001498 0.002215 0.002270 0.000059 0.000003 16 H -0.000008 0.000205 -0.000448 0.000053 -0.000056 0.000044 13 14 15 16 1 C 0.000583 0.001549 0.000149 0.000724 2 C -0.046234 -0.049886 -0.000048 0.001031 3 C 0.381546 0.390785 -0.043084 -0.049684 4 C -0.049684 -0.043084 0.390785 0.381546 5 C 0.001031 -0.000048 -0.049886 -0.046234 6 C 0.000724 0.000149 0.001549 0.000583 7 H -0.000056 0.000059 0.000000 -0.000008 8 H -0.000448 0.002215 0.001498 0.000205 9 H 0.000205 0.001498 0.002215 -0.000448 10 H 0.000044 0.000003 0.002270 0.000053 11 H -0.000008 0.000000 0.000059 -0.000056 12 H 0.000053 0.002270 0.000003 0.000044 13 H 0.506344 -0.023174 -0.001197 0.003368 14 H -0.023174 0.503173 0.002745 -0.001197 15 H -0.001197 0.002745 0.503173 -0.023174 16 H 0.003368 -0.001197 -0.023174 0.506344 Mulliken charges: 1 1 C -0.418323 2 C -0.202942 3 C -0.449522 4 C -0.449522 5 C -0.202941 6 C -0.418324 7 H 0.209641 8 H 0.218132 9 H 0.218132 10 H 0.203168 11 H 0.209641 12 H 0.203167 13 H 0.226903 14 H 0.212943 15 H 0.212943 16 H 0.226903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005515 2 C 0.015190 3 C -0.009676 4 C -0.009675 5 C 0.015191 6 C -0.005516 Electronic spatial extent (au): = 928.3798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8015 YY= -36.3663 ZZ= -42.3357 XY= 0.0225 XZ= -1.5439 YZ= 0.4694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3663 YY= 2.8016 ZZ= -3.1679 XY= 0.0225 XZ= -1.5439 YZ= 0.4694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0004 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.7134 YYYY= -94.7248 ZZZZ= -85.0751 XXXY= 6.4298 XXXZ= -35.5847 YYYX= -1.9495 YYYZ= 1.1873 ZZZX= -0.7216 ZZZY= 1.0790 XXYY= -187.6516 XXZZ= -224.5854 YYZZ= -33.7225 XXYZ= 0.4680 YYXZ= -0.8090 ZZXY= -0.2305 N-N= 2.114834832545D+02 E-N=-9.608731119150D+02 KE= 2.309852940433D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011173502 -0.004550719 -0.003289942 2 6 0.019915026 -0.002484252 0.007281333 3 6 -0.003572224 0.010530671 -0.012752028 4 6 0.003572467 -0.010531277 0.012751457 5 6 -0.019915235 0.002484964 -0.007279691 6 6 0.011173530 0.004550602 0.003290429 7 1 -0.008824172 0.004687241 -0.002168311 8 1 -0.000356162 0.010403570 0.000131598 9 1 0.000356083 -0.010403731 -0.000131668 10 1 0.000375120 0.010125124 0.000467173 11 1 0.008824259 -0.004687311 0.002167665 12 1 -0.000374962 -0.010125107 -0.000467840 13 1 0.002765484 0.001219348 0.008236961 14 1 -0.001133007 -0.008419742 0.000846094 15 1 0.001132896 0.008419832 -0.000846123 16 1 -0.002765601 -0.001219214 -0.008237108 ------------------------------------------------------------------- Cartesian Forces: Max 0.019915235 RMS 0.007539102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023402416 RMS 0.005524601 Search for a saddle point. Step number 1 out of a maximum of 78 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 --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN Eigenvectors required to have negative eigenvalues: R1 D29 D28 D27 D26 1 NaN 0.00000 NaN NaN NaN D25 D24 D23 D22 D21 1 NaN NaN NaN NaN NaN QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN NaN NaN NaN 2 R2 NaN NaN NaN NaN 3 R3 NaN NaN NaN NaN 4 R4 NaN NaN NaN NaN 5 R5 NaN NaN NaN NaN 6 R6 NaN NaN NaN NaN 7 R7 NaN NaN NaN NaN 8 R8 NaN NaN NaN NaN 9 R9 NaN NaN NaN NaN 10 R10 NaN NaN NaN NaN 11 R11 NaN NaN NaN NaN 12 R12 NaN NaN NaN NaN 13 R13 NaN NaN NaN NaN 14 R14 NaN NaN NaN NaN 15 R15 NaN NaN NaN NaN 16 A1 NaN NaN NaN NaN 17 A2 NaN NaN NaN NaN 18 A3 NaN NaN NaN NaN 19 A4 NaN NaN NaN NaN 20 A5 NaN NaN NaN NaN 21 A6 NaN NaN NaN NaN 22 A7 NaN NaN NaN NaN 23 A8 NaN NaN NaN NaN 24 A9 NaN NaN NaN NaN 25 A10 NaN NaN NaN NaN 26 A11 NaN NaN NaN NaN 27 A12 NaN NaN NaN NaN 28 A13 NaN NaN NaN NaN 29 A14 NaN NaN NaN NaN 30 A15 NaN NaN NaN NaN 31 A16 NaN NaN NaN NaN 32 A17 NaN NaN NaN NaN 33 A18 NaN NaN NaN NaN 34 A19 NaN NaN NaN NaN 35 A20 NaN NaN NaN NaN 36 A21 NaN NaN NaN NaN 37 A22 NaN NaN NaN NaN 38 A23 NaN NaN NaN NaN 39 A24 NaN NaN NaN NaN 40 D1 NaN NaN NaN NaN 41 D2 NaN NaN NaN NaN 42 D3 NaN NaN NaN NaN 43 D4 NaN NaN NaN NaN 44 D5 NaN NaN NaN NaN 45 D6 NaN NaN NaN NaN 46 D7 NaN NaN NaN NaN 47 D8 NaN NaN NaN NaN 48 D9 NaN NaN NaN NaN 49 D10 NaN NaN NaN NaN 50 D11 NaN NaN NaN NaN 51 D12 NaN NaN NaN NaN 52 D13 NaN NaN NaN NaN 53 D14 NaN NaN NaN NaN 54 D15 NaN NaN NaN NaN 55 D16 NaN NaN NaN NaN 56 D17 NaN NaN NaN NaN 57 D18 NaN NaN NaN NaN 58 D19 NaN NaN NaN NaN 59 D20 NaN NaN NaN NaN 60 D21 NaN NaN NaN NaN 61 D22 NaN NaN NaN NaN 62 D23 NaN NaN NaN NaN 63 D24 NaN NaN NaN NaN 64 D25 NaN NaN NaN NaN 65 D26 NaN NaN NaN NaN 66 D27 NaN NaN NaN NaN 67 D28 NaN NaN NaN NaN 68 D29 NaN 0.00000 NaN NaN RFO step: Lambda0= NaN Lambda= NaN. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= NaN Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R2 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 R3 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R4 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R5 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R6 2.92560 -0.00027 0.00000 NaN 0.00000 2.92560 R7 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R8 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R9 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R10 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R11 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R12 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R13 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R14 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R15 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 A1 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A2 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A3 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 A4 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A5 2.07654 0.00125 0.00000 NaN 0.00000 2.07654 A6 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A7 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A8 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A9 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A10 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A11 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A12 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A13 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A14 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A15 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A16 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A17 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A18 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A19 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A20 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A21 2.07653 0.00125 0.00000 NaN 0.00000 2.07653 A22 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A23 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A24 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 D1 3.13426 0.00009 0.00000 NaN 0.00000 3.13426 D2 0.00661 0.00000 0.00000 NaN 0.00000 0.00661 D3 -0.01225 0.00013 0.00000 NaN 0.00000 -0.01225 D4 -3.13990 0.00003 0.00000 NaN 0.00000 -3.13990 D5 -2.06971 0.00029 0.00000 NaN 0.00000 -2.06971 D6 2.10773 0.00061 0.00000 NaN 0.00000 2.10773 D7 0.06727 -0.00075 0.00000 NaN 0.00000 0.06727 D8 1.05835 0.00039 0.00000 NaN 0.00000 1.05835 D9 -1.04739 0.00071 0.00000 NaN 0.00000 -1.04739 D10 -3.08786 -0.00066 0.00000 NaN 0.00000 -3.08786 D11 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D12 -1.00327 -0.00039 0.00000 NaN 0.00000 -1.00327 D13 1.02016 0.00058 0.00000 NaN 0.00000 1.02016 D14 -1.02014 -0.00058 0.00000 NaN 0.00000 -1.02014 D15 1.11817 -0.00097 0.00000 NaN 0.00000 1.11817 D16 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D17 1.00328 0.00038 0.00000 NaN 0.00000 1.00328 D18 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D19 -1.11816 0.00097 0.00000 NaN 0.00000 -1.11816 D20 2.06975 -0.00029 0.00000 NaN 0.00000 2.06975 D21 -1.05832 -0.00039 0.00000 NaN 0.00000 -1.05832 D22 -0.06723 0.00075 0.00000 NaN 0.00000 -0.06723 D23 3.08788 0.00066 0.00000 NaN 0.00000 3.08788 D24 -2.10769 -0.00061 0.00000 NaN 0.00000 -2.10769 D25 1.04742 -0.00071 0.00000 NaN 0.00000 1.04742 D26 0.01224 -0.00013 0.00000 NaN 0.00000 0.01224 D27 -3.13428 -0.00009 0.00000 NaN 0.00000 -3.13428 D28 3.13991 -0.00003 0.00000 NaN 0.00000 3.13991 D29 -0.00661 0.00000 0.00000 NaN 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.023402 0.000450 NO RMS Force 0.005525 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 0.203137 0.150344 2 6 0 1.879463 -0.440930 -0.180498 3 6 0 0.560290 0.212116 -0.490195 4 6 0 -0.560285 -0.212110 0.490183 5 6 0 -1.879460 0.440929 0.180481 6 6 0 -2.999270 -0.203142 -0.150320 7 1 0 3.922421 -0.326749 0.369943 8 1 0 1.890345 -1.531808 -0.225707 9 1 0 -1.890337 1.531808 0.225663 10 1 0 -3.037206 -1.289344 -0.210091 11 1 0 -3.922431 0.326743 -0.369909 12 1 0 3.037190 1.289337 0.210152 13 1 0 0.243759 -0.053642 -1.509287 14 1 0 0.673236 1.304086 -0.470523 15 1 0 -0.673226 -1.304081 0.470516 16 1 0 -0.243757 0.053652 1.509275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 C 2.521699 1.504194 0.000000 4 C 3.599765 2.540579 1.548159 0.000000 5 C 4.884608 3.877819 2.540578 1.504194 0.000000 6 C 6.019790 4.884618 3.599781 2.521701 1.333504 7 H 1.086841 2.118892 3.511999 4.485784 5.855514 8 H 2.093120 1.091868 2.209134 2.873967 4.274121 9 H 5.067469 4.274115 2.873954 2.209132 1.091869 10 H 6.228674 4.989420 3.908300 2.790332 2.118199 11 H 6.942319 5.855525 4.485799 3.512000 2.118890 12 H 1.088506 2.118199 2.790327 3.908272 4.989401 13 H 3.226936 2.142709 1.099713 2.160898 2.758255 14 H 2.647257 2.141070 1.097972 2.177930 2.772201 15 H 3.982637 2.772196 2.177930 1.097972 2.141070 16 H 3.519406 2.758261 2.160898 1.099713 2.142709 6 7 8 9 10 6 C 0.000000 7 H 6.942317 0.000000 8 H 5.067482 2.436453 0.000000 9 H 2.093119 6.104360 4.887028 0.000000 10 H 1.088506 7.049783 4.933537 3.076376 0.000000 11 H 1.086841 7.906714 6.104373 2.436450 1.849568 12 H 6.228667 1.849568 3.076376 4.933514 6.612449 13 H 3.519429 4.139885 2.558085 3.174598 3.738930 14 H 3.982658 3.731382 3.095737 2.666166 4.534433 15 H 2.647260 4.699497 2.666174 3.095736 2.460049 16 H 3.226927 4.335876 3.174624 2.558092 3.544463 11 12 13 14 15 11 H 0.000000 12 H 7.049778 0.000000 13 H 4.335898 3.544477 0.000000 14 H 4.699518 2.460044 1.762642 0.000000 15 H 3.731385 4.534401 2.514772 3.082377 0.000000 16 H 4.139874 3.738884 3.059559 2.514768 1.762641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 -0.203137 -0.150344 2 6 0 1.879463 0.440930 0.180498 3 6 0 0.560290 -0.212116 0.490195 4 6 0 -0.560285 0.212110 -0.490183 5 6 0 -1.879460 -0.440929 -0.180481 6 6 0 -2.999270 0.203142 0.150320 7 1 0 3.922421 0.326749 -0.369943 8 1 0 1.890345 1.531808 0.225707 9 1 0 -1.890337 -1.531808 -0.225663 10 1 0 -3.037206 1.289344 0.210091 11 1 0 -3.922431 -0.326743 0.369909 12 1 0 3.037190 -1.289337 -0.210152 13 1 0 0.243759 0.053642 1.509287 14 1 0 0.673236 -1.304086 0.470523 15 1 0 -0.673226 1.304081 -0.470516 16 1 0 -0.243757 -0.053652 -1.509275 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778406 1.3346989 1.3142987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834832545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722210. 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) = -231.690240463 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011173502 -0.004550719 -0.003289942 2 6 0.019915027 -0.002484254 0.007281333 3 6 -0.003572225 0.010530671 -0.012752029 4 6 0.003572467 -0.010531277 0.012751458 5 6 -0.019915236 0.002484966 -0.007279691 6 6 0.011173531 0.004550602 0.003290429 7 1 -0.008824173 0.004687241 -0.002168311 8 1 -0.000356162 0.010403572 0.000131598 9 1 0.000356083 -0.010403732 -0.000131668 10 1 0.000375120 0.010125124 0.000467174 11 1 0.008824259 -0.004687311 0.002167664 12 1 -0.000374962 -0.010125107 -0.000467840 13 1 0.002765484 0.001219348 0.008236961 14 1 -0.001133008 -0.008419741 0.000846095 15 1 0.001132896 0.008419832 -0.000846123 16 1 -0.002765601 -0.001219215 -0.008237108 ------------------------------------------------------------------- Cartesian Forces: Max 0.019915236 RMS 0.007539103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023402416 RMS 0.005524602 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN Eigenvectors required to have negative eigenvalues: R1 D29 D28 D27 D26 1 NaN 0.00000 NaN NaN NaN D25 D24 D23 D22 D21 1 NaN NaN NaN NaN NaN QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN NaN NaN NaN 2 R2 NaN NaN NaN NaN 3 R3 NaN NaN NaN NaN 4 R4 NaN NaN NaN NaN 5 R5 NaN NaN NaN NaN 6 R6 NaN NaN NaN NaN 7 R7 NaN NaN NaN NaN 8 R8 NaN NaN NaN NaN 9 R9 NaN NaN NaN NaN 10 R10 NaN NaN NaN NaN 11 R11 NaN NaN NaN NaN 12 R12 NaN NaN NaN NaN 13 R13 NaN NaN NaN NaN 14 R14 NaN NaN NaN NaN 15 R15 NaN NaN NaN NaN 16 A1 NaN NaN NaN NaN 17 A2 NaN NaN NaN NaN 18 A3 NaN NaN NaN NaN 19 A4 NaN NaN NaN NaN 20 A5 NaN NaN NaN NaN 21 A6 NaN NaN NaN NaN 22 A7 NaN NaN NaN NaN 23 A8 NaN NaN NaN NaN 24 A9 NaN NaN NaN NaN 25 A10 NaN NaN NaN NaN 26 A11 NaN NaN NaN NaN 27 A12 NaN NaN NaN NaN 28 A13 NaN NaN NaN NaN 29 A14 NaN NaN NaN NaN 30 A15 NaN NaN NaN NaN 31 A16 NaN NaN NaN NaN 32 A17 NaN NaN NaN NaN 33 A18 NaN NaN NaN NaN 34 A19 NaN NaN NaN NaN 35 A20 NaN NaN NaN NaN 36 A21 NaN NaN NaN NaN 37 A22 NaN NaN NaN NaN 38 A23 NaN NaN NaN NaN 39 A24 NaN NaN NaN NaN 40 D1 NaN NaN NaN NaN 41 D2 NaN NaN NaN NaN 42 D3 NaN NaN NaN NaN 43 D4 NaN NaN NaN NaN 44 D5 NaN NaN NaN NaN 45 D6 NaN NaN NaN NaN 46 D7 NaN NaN NaN NaN 47 D8 NaN NaN NaN NaN 48 D9 NaN NaN NaN NaN 49 D10 NaN NaN NaN NaN 50 D11 NaN NaN NaN NaN 51 D12 NaN NaN NaN NaN 52 D13 NaN NaN NaN NaN 53 D14 NaN NaN NaN NaN 54 D15 NaN NaN NaN NaN 55 D16 NaN NaN NaN NaN 56 D17 NaN NaN NaN NaN 57 D18 NaN NaN NaN NaN 58 D19 NaN NaN NaN NaN 59 D20 NaN NaN NaN NaN 60 D21 NaN NaN NaN NaN 61 D22 NaN NaN NaN NaN 62 D23 NaN NaN NaN NaN 63 D24 NaN NaN NaN NaN 64 D25 NaN NaN NaN NaN 65 D26 NaN NaN NaN NaN 66 D27 NaN NaN NaN NaN 67 D28 NaN NaN NaN NaN 68 D29 NaN 0.00000 NaN NaN RFO step: Lambda0= NaN Lambda= NaN. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= NaN Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R2 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 R3 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R4 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R5 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R6 2.92560 -0.00027 0.00000 NaN 0.00000 2.92560 R7 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R8 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R9 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R10 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R11 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R12 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R13 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R14 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R15 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 A1 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A2 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A3 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 A4 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A5 2.07654 0.00125 0.00000 NaN 0.00000 2.07654 A6 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A7 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A8 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A9 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A10 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A11 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A12 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A13 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A14 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A15 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A16 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A17 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A18 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A19 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A20 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A21 2.07653 0.00125 0.00000 NaN 0.00000 2.07653 A22 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A23 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A24 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 D1 3.13426 0.00009 0.00000 NaN 0.00000 3.13426 D2 0.00661 0.00000 0.00000 NaN 0.00000 0.00661 D3 -0.01225 0.00013 0.00000 NaN 0.00000 -0.01225 D4 -3.13990 0.00003 0.00000 NaN 0.00000 -3.13990 D5 -2.06971 0.00029 0.00000 NaN 0.00000 -2.06971 D6 2.10773 0.00061 0.00000 NaN 0.00000 2.10773 D7 0.06727 -0.00075 0.00000 NaN 0.00000 0.06727 D8 1.05835 0.00039 0.00000 NaN 0.00000 1.05835 D9 -1.04739 0.00071 0.00000 NaN 0.00000 -1.04739 D10 -3.08786 -0.00066 0.00000 NaN 0.00000 -3.08786 D11 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D12 -1.00327 -0.00039 0.00000 NaN 0.00000 -1.00327 D13 1.02016 0.00058 0.00000 NaN 0.00000 1.02016 D14 -1.02014 -0.00058 0.00000 NaN 0.00000 -1.02014 D15 1.11817 -0.00097 0.00000 NaN 0.00000 1.11817 D16 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D17 1.00328 0.00038 0.00000 NaN 0.00000 1.00328 D18 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D19 -1.11816 0.00097 0.00000 NaN 0.00000 -1.11816 D20 2.06975 -0.00029 0.00000 NaN 0.00000 2.06975 D21 -1.05832 -0.00039 0.00000 NaN 0.00000 -1.05832 D22 -0.06723 0.00075 0.00000 NaN 0.00000 -0.06723 D23 3.08788 0.00066 0.00000 NaN 0.00000 3.08788 D24 -2.10769 -0.00061 0.00000 NaN 0.00000 -2.10769 D25 1.04742 -0.00071 0.00000 NaN 0.00000 1.04742 D26 0.01224 -0.00013 0.00000 NaN 0.00000 0.01224 D27 -3.13428 -0.00009 0.00000 NaN 0.00000 -3.13428 D28 3.13991 -0.00003 0.00000 NaN 0.00000 3.13991 D29 -0.00661 0.00000 0.00000 NaN 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.023402 0.000450 NO RMS Force 0.005525 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 0.203137 0.150344 2 6 0 1.879463 -0.440930 -0.180498 3 6 0 0.560290 0.212116 -0.490195 4 6 0 -0.560285 -0.212110 0.490183 5 6 0 -1.879460 0.440929 0.180481 6 6 0 -2.999270 -0.203142 -0.150320 7 1 0 3.922421 -0.326749 0.369943 8 1 0 1.890345 -1.531808 -0.225707 9 1 0 -1.890337 1.531808 0.225663 10 1 0 -3.037206 -1.289344 -0.210091 11 1 0 -3.922431 0.326743 -0.369909 12 1 0 3.037190 1.289337 0.210152 13 1 0 0.243759 -0.053642 -1.509287 14 1 0 0.673236 1.304086 -0.470523 15 1 0 -0.673226 -1.304081 0.470516 16 1 0 -0.243757 0.053652 1.509275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 C 2.521699 1.504194 0.000000 4 C 3.599765 2.540579 1.548159 0.000000 5 C 4.884608 3.877819 2.540578 1.504194 0.000000 6 C 6.019790 4.884618 3.599781 2.521701 1.333504 7 H 1.086841 2.118892 3.511999 4.485784 5.855514 8 H 2.093120 1.091868 2.209134 2.873967 4.274121 9 H 5.067469 4.274115 2.873954 2.209132 1.091869 10 H 6.228674 4.989420 3.908300 2.790332 2.118199 11 H 6.942319 5.855525 4.485799 3.512000 2.118890 12 H 1.088506 2.118199 2.790327 3.908272 4.989401 13 H 3.226936 2.142709 1.099713 2.160898 2.758255 14 H 2.647257 2.141070 1.097972 2.177930 2.772201 15 H 3.982637 2.772196 2.177930 1.097972 2.141070 16 H 3.519406 2.758261 2.160898 1.099713 2.142709 6 7 8 9 10 6 C 0.000000 7 H 6.942317 0.000000 8 H 5.067482 2.436453 0.000000 9 H 2.093119 6.104360 4.887028 0.000000 10 H 1.088506 7.049783 4.933537 3.076376 0.000000 11 H 1.086841 7.906714 6.104373 2.436450 1.849568 12 H 6.228667 1.849568 3.076376 4.933514 6.612449 13 H 3.519429 4.139885 2.558085 3.174598 3.738930 14 H 3.982658 3.731382 3.095737 2.666166 4.534433 15 H 2.647260 4.699497 2.666174 3.095736 2.460049 16 H 3.226927 4.335876 3.174624 2.558092 3.544463 11 12 13 14 15 11 H 0.000000 12 H 7.049778 0.000000 13 H 4.335898 3.544477 0.000000 14 H 4.699518 2.460044 1.762642 0.000000 15 H 3.731385 4.534401 2.514772 3.082377 0.000000 16 H 4.139874 3.738884 3.059559 2.514768 1.762641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 -0.203137 -0.150344 2 6 0 1.879463 0.440930 0.180498 3 6 0 0.560290 -0.212116 0.490195 4 6 0 -0.560285 0.212110 -0.490183 5 6 0 -1.879460 -0.440929 -0.180481 6 6 0 -2.999270 0.203142 0.150320 7 1 0 3.922421 0.326749 -0.369943 8 1 0 1.890345 1.531808 0.225707 9 1 0 -1.890337 -1.531808 -0.225663 10 1 0 -3.037206 1.289344 0.210091 11 1 0 -3.922431 -0.326743 0.369909 12 1 0 3.037190 -1.289337 -0.210152 13 1 0 0.243759 0.053642 1.509287 14 1 0 0.673236 -1.304086 0.470523 15 1 0 -0.673226 1.304081 -0.470516 16 1 0 -0.243757 -0.053652 -1.509275 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778406 1.3346989 1.3142987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834832545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722210. 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) = -231.690240463 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011173502 -0.004550719 -0.003289942 2 6 0.019915027 -0.002484254 0.007281333 3 6 -0.003572225 0.010530671 -0.012752029 4 6 0.003572468 -0.010531277 0.012751458 5 6 -0.019915236 0.002484966 -0.007279691 6 6 0.011173531 0.004550602 0.003290429 7 1 -0.008824173 0.004687241 -0.002168310 8 1 -0.000356162 0.010403572 0.000131599 9 1 0.000356084 -0.010403732 -0.000131669 10 1 0.000375120 0.010125124 0.000467174 11 1 0.008824260 -0.004687311 0.002167664 12 1 -0.000374962 -0.010125108 -0.000467840 13 1 0.002765483 0.001219348 0.008236961 14 1 -0.001133008 -0.008419741 0.000846095 15 1 0.001132896 0.008419831 -0.000846123 16 1 -0.002765601 -0.001219215 -0.008237108 ------------------------------------------------------------------- Cartesian Forces: Max 0.019915236 RMS 0.007539103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023402417 RMS 0.005524602 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN Eigenvectors required to have negative eigenvalues: R1 D29 D28 D27 D26 1 NaN 0.00000 NaN NaN NaN D25 D24 D23 D22 D21 1 NaN NaN NaN NaN NaN QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN NaN NaN NaN 2 R2 NaN NaN NaN NaN 3 R3 NaN NaN NaN NaN 4 R4 NaN NaN NaN NaN 5 R5 NaN NaN NaN NaN 6 R6 NaN NaN NaN NaN 7 R7 NaN NaN NaN NaN 8 R8 NaN NaN NaN NaN 9 R9 NaN NaN NaN NaN 10 R10 NaN NaN NaN NaN 11 R11 NaN NaN NaN NaN 12 R12 NaN NaN NaN NaN 13 R13 NaN NaN NaN NaN 14 R14 NaN NaN NaN NaN 15 R15 NaN NaN NaN NaN 16 A1 NaN NaN NaN NaN 17 A2 NaN NaN NaN NaN 18 A3 NaN NaN NaN NaN 19 A4 NaN NaN NaN NaN 20 A5 NaN NaN NaN NaN 21 A6 NaN NaN NaN NaN 22 A7 NaN NaN NaN NaN 23 A8 NaN NaN NaN NaN 24 A9 NaN NaN NaN NaN 25 A10 NaN NaN NaN NaN 26 A11 NaN NaN NaN NaN 27 A12 NaN NaN NaN NaN 28 A13 NaN NaN NaN NaN 29 A14 NaN NaN NaN NaN 30 A15 NaN NaN NaN NaN 31 A16 NaN NaN NaN NaN 32 A17 NaN NaN NaN NaN 33 A18 NaN NaN NaN NaN 34 A19 NaN NaN NaN NaN 35 A20 NaN NaN NaN NaN 36 A21 NaN NaN NaN NaN 37 A22 NaN NaN NaN NaN 38 A23 NaN NaN NaN NaN 39 A24 NaN NaN NaN NaN 40 D1 NaN NaN NaN NaN 41 D2 NaN NaN NaN NaN 42 D3 NaN NaN NaN NaN 43 D4 NaN NaN NaN NaN 44 D5 NaN NaN NaN NaN 45 D6 NaN NaN NaN NaN 46 D7 NaN NaN NaN NaN 47 D8 NaN NaN NaN NaN 48 D9 NaN NaN NaN NaN 49 D10 NaN NaN NaN NaN 50 D11 NaN NaN NaN NaN 51 D12 NaN NaN NaN NaN 52 D13 NaN NaN NaN NaN 53 D14 NaN NaN NaN NaN 54 D15 NaN NaN NaN NaN 55 D16 NaN NaN NaN NaN 56 D17 NaN NaN NaN NaN 57 D18 NaN NaN NaN NaN 58 D19 NaN NaN NaN NaN 59 D20 NaN NaN NaN NaN 60 D21 NaN NaN NaN NaN 61 D22 NaN NaN NaN NaN 62 D23 NaN NaN NaN NaN 63 D24 NaN NaN NaN NaN 64 D25 NaN NaN NaN NaN 65 D26 NaN NaN NaN NaN 66 D27 NaN NaN NaN NaN 67 D28 NaN NaN NaN NaN 68 D29 NaN 0.00000 NaN NaN RFO step: Lambda0= NaN Lambda= NaN. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= NaN Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R2 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 R3 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R4 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R5 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R6 2.92560 -0.00027 0.00000 NaN 0.00000 2.92560 R7 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R8 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R9 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R10 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R11 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R12 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R13 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R14 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R15 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 A1 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A2 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A3 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 A4 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A5 2.07654 0.00125 0.00000 NaN 0.00000 2.07654 A6 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A7 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A8 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A9 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A10 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A11 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A12 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A13 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A14 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A15 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A16 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A17 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A18 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A19 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A20 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A21 2.07653 0.00125 0.00000 NaN 0.00000 2.07653 A22 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A23 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A24 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 D1 3.13426 0.00009 0.00000 NaN 0.00000 3.13426 D2 0.00661 0.00000 0.00000 NaN 0.00000 0.00661 D3 -0.01225 0.00013 0.00000 NaN 0.00000 -0.01225 D4 -3.13990 0.00003 0.00000 NaN 0.00000 -3.13990 D5 -2.06971 0.00029 0.00000 NaN 0.00000 -2.06971 D6 2.10773 0.00061 0.00000 NaN 0.00000 2.10773 D7 0.06727 -0.00075 0.00000 NaN 0.00000 0.06727 D8 1.05835 0.00039 0.00000 NaN 0.00000 1.05835 D9 -1.04739 0.00071 0.00000 NaN 0.00000 -1.04739 D10 -3.08786 -0.00066 0.00000 NaN 0.00000 -3.08786 D11 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D12 -1.00327 -0.00039 0.00000 NaN 0.00000 -1.00327 D13 1.02016 0.00058 0.00000 NaN 0.00000 1.02016 D14 -1.02014 -0.00058 0.00000 NaN 0.00000 -1.02014 D15 1.11817 -0.00097 0.00000 NaN 0.00000 1.11817 D16 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D17 1.00328 0.00038 0.00000 NaN 0.00000 1.00328 D18 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D19 -1.11816 0.00097 0.00000 NaN 0.00000 -1.11816 D20 2.06975 -0.00029 0.00000 NaN 0.00000 2.06975 D21 -1.05832 -0.00039 0.00000 NaN 0.00000 -1.05832 D22 -0.06723 0.00075 0.00000 NaN 0.00000 -0.06723 D23 3.08788 0.00066 0.00000 NaN 0.00000 3.08788 D24 -2.10769 -0.00061 0.00000 NaN 0.00000 -2.10769 D25 1.04742 -0.00071 0.00000 NaN 0.00000 1.04742 D26 0.01224 -0.00013 0.00000 NaN 0.00000 0.01224 D27 -3.13428 -0.00009 0.00000 NaN 0.00000 -3.13428 D28 3.13991 -0.00003 0.00000 NaN 0.00000 3.13991 D29 -0.00661 0.00000 0.00000 NaN 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.023402 0.000450 NO RMS Force 0.005525 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 0.203137 0.150344 2 6 0 1.879463 -0.440930 -0.180498 3 6 0 0.560290 0.212116 -0.490195 4 6 0 -0.560285 -0.212110 0.490183 5 6 0 -1.879460 0.440929 0.180481 6 6 0 -2.999270 -0.203142 -0.150320 7 1 0 3.922421 -0.326749 0.369943 8 1 0 1.890345 -1.531808 -0.225707 9 1 0 -1.890337 1.531808 0.225663 10 1 0 -3.037206 -1.289344 -0.210091 11 1 0 -3.922431 0.326743 -0.369909 12 1 0 3.037190 1.289337 0.210152 13 1 0 0.243759 -0.053642 -1.509287 14 1 0 0.673236 1.304086 -0.470523 15 1 0 -0.673226 -1.304081 0.470516 16 1 0 -0.243757 0.053652 1.509275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 C 2.521699 1.504194 0.000000 4 C 3.599765 2.540579 1.548159 0.000000 5 C 4.884608 3.877819 2.540578 1.504194 0.000000 6 C 6.019790 4.884618 3.599781 2.521701 1.333504 7 H 1.086841 2.118892 3.511999 4.485784 5.855514 8 H 2.093120 1.091868 2.209134 2.873967 4.274121 9 H 5.067469 4.274115 2.873954 2.209132 1.091869 10 H 6.228674 4.989420 3.908300 2.790332 2.118199 11 H 6.942319 5.855525 4.485799 3.512000 2.118890 12 H 1.088506 2.118199 2.790327 3.908272 4.989401 13 H 3.226936 2.142709 1.099713 2.160898 2.758255 14 H 2.647257 2.141070 1.097972 2.177930 2.772201 15 H 3.982637 2.772196 2.177930 1.097972 2.141070 16 H 3.519406 2.758261 2.160898 1.099713 2.142709 6 7 8 9 10 6 C 0.000000 7 H 6.942317 0.000000 8 H 5.067482 2.436453 0.000000 9 H 2.093119 6.104360 4.887028 0.000000 10 H 1.088506 7.049783 4.933537 3.076376 0.000000 11 H 1.086841 7.906714 6.104373 2.436450 1.849568 12 H 6.228667 1.849568 3.076376 4.933514 6.612449 13 H 3.519429 4.139885 2.558085 3.174598 3.738930 14 H 3.982658 3.731382 3.095737 2.666166 4.534433 15 H 2.647260 4.699497 2.666174 3.095736 2.460049 16 H 3.226927 4.335876 3.174624 2.558092 3.544463 11 12 13 14 15 11 H 0.000000 12 H 7.049778 0.000000 13 H 4.335898 3.544477 0.000000 14 H 4.699518 2.460044 1.762642 0.000000 15 H 3.731385 4.534401 2.514772 3.082377 0.000000 16 H 4.139874 3.738884 3.059559 2.514768 1.762641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 -0.203137 -0.150344 2 6 0 1.879463 0.440930 0.180498 3 6 0 0.560290 -0.212116 0.490195 4 6 0 -0.560285 0.212110 -0.490183 5 6 0 -1.879460 -0.440929 -0.180481 6 6 0 -2.999270 0.203142 0.150320 7 1 0 3.922421 0.326749 -0.369943 8 1 0 1.890345 1.531808 0.225707 9 1 0 -1.890337 -1.531808 -0.225663 10 1 0 -3.037206 1.289344 0.210091 11 1 0 -3.922431 -0.326743 0.369909 12 1 0 3.037190 -1.289337 -0.210152 13 1 0 0.243759 0.053642 1.509287 14 1 0 0.673236 -1.304086 0.470523 15 1 0 -0.673226 1.304081 -0.470516 16 1 0 -0.243757 -0.053652 -1.509275 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778406 1.3346989 1.3142987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834832545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722210. 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) = -231.690240463 A.U. after 1 cycles NFock= 1 Conv=0.66D-10 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011173502 -0.004550719 -0.003289942 2 6 0.019915028 -0.002484254 0.007281333 3 6 -0.003572225 0.010530671 -0.012752029 4 6 0.003572468 -0.010531277 0.012751458 5 6 -0.019915236 0.002484967 -0.007279691 6 6 0.011173531 0.004550602 0.003290430 7 1 -0.008824173 0.004687241 -0.002168310 8 1 -0.000356162 0.010403572 0.000131599 9 1 0.000356084 -0.010403732 -0.000131669 10 1 0.000375120 0.010125124 0.000467174 11 1 0.008824260 -0.004687310 0.002167664 12 1 -0.000374962 -0.010125108 -0.000467840 13 1 0.002765483 0.001219348 0.008236961 14 1 -0.001133008 -0.008419741 0.000846095 15 1 0.001132896 0.008419831 -0.000846123 16 1 -0.002765601 -0.001219215 -0.008237108 ------------------------------------------------------------------- Cartesian Forces: Max 0.019915236 RMS 0.007539103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023402417 RMS 0.005524602 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN Eigenvectors required to have negative eigenvalues: R1 D29 D28 D27 D26 1 NaN 0.00000 NaN NaN NaN D25 D24 D23 D22 D21 1 NaN NaN NaN NaN NaN QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN NaN NaN NaN 2 R2 NaN NaN NaN NaN 3 R3 NaN NaN NaN NaN 4 R4 NaN NaN NaN NaN 5 R5 NaN NaN NaN NaN 6 R6 NaN NaN NaN NaN 7 R7 NaN NaN NaN NaN 8 R8 NaN NaN NaN NaN 9 R9 NaN NaN NaN NaN 10 R10 NaN NaN NaN NaN 11 R11 NaN NaN NaN NaN 12 R12 NaN NaN NaN NaN 13 R13 NaN NaN NaN NaN 14 R14 NaN NaN NaN NaN 15 R15 NaN NaN NaN NaN 16 A1 NaN NaN NaN NaN 17 A2 NaN NaN NaN NaN 18 A3 NaN NaN NaN NaN 19 A4 NaN NaN NaN NaN 20 A5 NaN NaN NaN NaN 21 A6 NaN NaN NaN NaN 22 A7 NaN NaN NaN NaN 23 A8 NaN NaN NaN NaN 24 A9 NaN NaN NaN NaN 25 A10 NaN NaN NaN NaN 26 A11 NaN NaN NaN NaN 27 A12 NaN NaN NaN NaN 28 A13 NaN NaN NaN NaN 29 A14 NaN NaN NaN NaN 30 A15 NaN NaN NaN NaN 31 A16 NaN NaN NaN NaN 32 A17 NaN NaN NaN NaN 33 A18 NaN NaN NaN NaN 34 A19 NaN NaN NaN NaN 35 A20 NaN NaN NaN NaN 36 A21 NaN NaN NaN NaN 37 A22 NaN NaN NaN NaN 38 A23 NaN NaN NaN NaN 39 A24 NaN NaN NaN NaN 40 D1 NaN NaN NaN NaN 41 D2 NaN NaN NaN NaN 42 D3 NaN NaN NaN NaN 43 D4 NaN NaN NaN NaN 44 D5 NaN NaN NaN NaN 45 D6 NaN NaN NaN NaN 46 D7 NaN NaN NaN NaN 47 D8 NaN NaN NaN NaN 48 D9 NaN NaN NaN NaN 49 D10 NaN NaN NaN NaN 50 D11 NaN NaN NaN NaN 51 D12 NaN NaN NaN NaN 52 D13 NaN NaN NaN NaN 53 D14 NaN NaN NaN NaN 54 D15 NaN NaN NaN NaN 55 D16 NaN NaN NaN NaN 56 D17 NaN NaN NaN NaN 57 D18 NaN NaN NaN NaN 58 D19 NaN NaN NaN NaN 59 D20 NaN NaN NaN NaN 60 D21 NaN NaN NaN NaN 61 D22 NaN NaN NaN NaN 62 D23 NaN NaN NaN NaN 63 D24 NaN NaN NaN NaN 64 D25 NaN NaN NaN NaN 65 D26 NaN NaN NaN NaN 66 D27 NaN NaN NaN NaN 67 D28 NaN NaN NaN NaN 68 D29 NaN 0.00000 NaN NaN RFO step: Lambda0= NaN Lambda= NaN. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= NaN Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R2 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 R3 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R4 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R5 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R6 2.92560 -0.00027 0.00000 NaN 0.00000 2.92560 R7 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R8 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R9 2.84251 0.00049 0.00000 NaN 0.00000 2.84251 R10 2.07487 -0.00848 0.00000 NaN 0.00000 2.07487 R11 2.07816 -0.00872 0.00000 NaN 0.00000 2.07816 R12 2.51996 -0.02340 0.00000 NaN 0.00000 2.51996 R13 2.06333 -0.01040 0.00000 NaN 0.00000 2.06333 R14 2.05698 -0.01014 0.00000 NaN 0.00000 2.05698 R15 2.05383 -0.01022 0.00000 NaN 0.00000 2.05383 A1 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A2 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A3 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 A4 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A5 2.07654 0.00125 0.00000 NaN 0.00000 2.07654 A6 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A7 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A8 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A9 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A10 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A11 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A12 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A13 1.96647 -0.00359 0.00000 NaN 0.00000 1.96647 A14 1.91307 0.00030 0.00000 NaN 0.00000 1.91307 A15 1.88838 0.00125 0.00000 NaN 0.00000 1.88838 A16 1.91545 0.00146 0.00000 NaN 0.00000 1.91545 A17 1.91591 0.00068 0.00000 NaN 0.00000 1.91591 A18 1.86142 0.00009 0.00000 NaN 0.00000 1.86142 A19 2.18688 -0.00184 0.00000 NaN 0.00000 2.18688 A20 2.01969 0.00059 0.00000 NaN 0.00000 2.01969 A21 2.07653 0.00125 0.00000 NaN 0.00000 2.07653 A22 2.12334 0.00024 0.00000 NaN 0.00000 2.12334 A23 2.12695 -0.00047 0.00000 NaN 0.00000 2.12695 A24 2.03288 0.00023 0.00000 NaN 0.00000 2.03288 D1 3.13426 0.00009 0.00000 NaN 0.00000 3.13426 D2 0.00661 0.00000 0.00000 NaN 0.00000 0.00661 D3 -0.01225 0.00013 0.00000 NaN 0.00000 -0.01225 D4 -3.13990 0.00003 0.00000 NaN 0.00000 -3.13990 D5 -2.06971 0.00029 0.00000 NaN 0.00000 -2.06971 D6 2.10773 0.00061 0.00000 NaN 0.00000 2.10773 D7 0.06727 -0.00075 0.00000 NaN 0.00000 0.06727 D8 1.05835 0.00039 0.00000 NaN 0.00000 1.05835 D9 -1.04739 0.00071 0.00000 NaN 0.00000 -1.04739 D10 -3.08786 -0.00066 0.00000 NaN 0.00000 -3.08786 D11 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D12 -1.00327 -0.00039 0.00000 NaN 0.00000 -1.00327 D13 1.02016 0.00058 0.00000 NaN 0.00000 1.02016 D14 -1.02014 -0.00058 0.00000 NaN 0.00000 -1.02014 D15 1.11817 -0.00097 0.00000 NaN 0.00000 1.11817 D16 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D17 1.00328 0.00038 0.00000 NaN 0.00000 1.00328 D18 -3.14159 0.00000 0.00000 NaN 0.00000 -3.14159 D19 -1.11816 0.00097 0.00000 NaN 0.00000 -1.11816 D20 2.06975 -0.00029 0.00000 NaN 0.00000 2.06975 D21 -1.05832 -0.00039 0.00000 NaN 0.00000 -1.05832 D22 -0.06723 0.00075 0.00000 NaN 0.00000 -0.06723 D23 3.08788 0.00066 0.00000 NaN 0.00000 3.08788 D24 -2.10769 -0.00061 0.00000 NaN 0.00000 -2.10769 D25 1.04742 -0.00071 0.00000 NaN 0.00000 1.04742 D26 0.01224 -0.00013 0.00000 NaN 0.00000 0.01224 D27 -3.13428 -0.00009 0.00000 NaN 0.00000 -3.13428 D28 3.13991 -0.00003 0.00000 NaN 0.00000 3.13991 D29 -0.00661 0.00000 0.00000 NaN 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.023402 0.000450 NO RMS Force 0.005525 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 0.203137 0.150344 2 6 0 1.879463 -0.440930 -0.180498 3 6 0 0.560290 0.212116 -0.490195 4 6 0 -0.560285 -0.212110 0.490183 5 6 0 -1.879460 0.440929 0.180481 6 6 0 -2.999270 -0.203142 -0.150320 7 1 0 3.922421 -0.326749 0.369943 8 1 0 1.890345 -1.531808 -0.225707 9 1 0 -1.890337 1.531808 0.225663 10 1 0 -3.037206 -1.289344 -0.210091 11 1 0 -3.922431 0.326743 -0.369909 12 1 0 3.037190 1.289337 0.210152 13 1 0 0.243759 -0.053642 -1.509287 14 1 0 0.673236 1.304086 -0.470523 15 1 0 -0.673226 -1.304081 0.470516 16 1 0 -0.243757 0.053652 1.509275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 C 2.521699 1.504194 0.000000 4 C 3.599765 2.540579 1.548159 0.000000 5 C 4.884608 3.877819 2.540578 1.504194 0.000000 6 C 6.019790 4.884618 3.599781 2.521701 1.333504 7 H 1.086841 2.118892 3.511999 4.485784 5.855514 8 H 2.093120 1.091868 2.209134 2.873967 4.274121 9 H 5.067469 4.274115 2.873954 2.209132 1.091869 10 H 6.228674 4.989420 3.908300 2.790332 2.118199 11 H 6.942319 5.855525 4.485799 3.512000 2.118890 12 H 1.088506 2.118199 2.790327 3.908272 4.989401 13 H 3.226936 2.142709 1.099713 2.160898 2.758255 14 H 2.647257 2.141070 1.097972 2.177930 2.772201 15 H 3.982637 2.772196 2.177930 1.097972 2.141070 16 H 3.519406 2.758261 2.160898 1.099713 2.142709 6 7 8 9 10 6 C 0.000000 7 H 6.942317 0.000000 8 H 5.067482 2.436453 0.000000 9 H 2.093119 6.104360 4.887028 0.000000 10 H 1.088506 7.049783 4.933537 3.076376 0.000000 11 H 1.086841 7.906714 6.104373 2.436450 1.849568 12 H 6.228667 1.849568 3.076376 4.933514 6.612449 13 H 3.519429 4.139885 2.558085 3.174598 3.738930 14 H 3.982658 3.731382 3.095737 2.666166 4.534433 15 H 2.647260 4.699497 2.666174 3.095736 2.460049 16 H 3.226927 4.335876 3.174624 2.558092 3.544463 11 12 13 14 15 11 H 0.000000 12 H 7.049778 0.000000 13 H 4.335898 3.544477 0.000000 14 H 4.699518 2.460044 1.762642 0.000000 15 H 3.731385 4.534401 2.514772 3.082377 0.000000 16 H 4.139874 3.738884 3.059559 2.514768 1.762641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999264 -0.203137 -0.150344 2 6 0 1.879463 0.440930 0.180498 3 6 0 0.560290 -0.212116 0.490195 4 6 0 -0.560285 0.212110 -0.490183 5 6 0 -1.879460 -0.440929 -0.180481 6 6 0 -2.999270 0.203142 0.150320 7 1 0 3.922421 0.326749 -0.369943 8 1 0 1.890345 1.531808 0.225707 9 1 0 -1.890337 -1.531808 -0.225663 10 1 0 -3.037206 1.289344 0.210091 11 1 0 -3.922431 -0.326743 0.369909 12 1 0 3.037190 -1.289337 -0.210152 13 1 0 0.243759 0.053642 1.509287 14 1 0 0.673236 -1.304086 0.470523 15 1 0 -0.673226 1.304081 -0.470516 16 1 0 -0.243757 -0.053652 -1.509275 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778406 1.3346989 1.3142987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834832545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722210. 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) = -231.690240463 A.U. after 1 cycles NFock= 1 Conv=0.28D-10 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011173502 -0.004550719 -0.003289942 2 6 0.019915028 -0.002484254 0.007281333 3 6 -0.003572225 0.010530671 -0.012752029 4 6 0.003572468 -0.010531277 0.012751458 5 6 -0.019915236 0.002484967 -0.007279691 6 6 0.011173531 0.004550602 0.003290430 7 1 -0.008824173 0.004687241 -0.002168310 8 1 -0.000356162 0.010403572 0.000131599 9 1 0.000356084 -0.010403732 -0.000131669 10 1 0.000375120 0.010125124 0.000467174 11 1 0.008824260 -0.004687310 0.002167664 12 1 -0.000374962 -0.010125108 -0.000467840 13 1 0.002765483 0.001219348 0.008236961 14 1 -0.001133008 -0.008419741 0.000846095 15 1 0.001132896 0.008419831 -0.000846123 16 1 -0.002765601 -0.001219215 -0.008237108 ------------------------------------------------------------------- Cartesian Forces: Max 0.019915236 RMS 0.007539103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023402417 RMS 0.005524602 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.00710 0.00710 0.01646 0.01646 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04046 Eigenvalues --- 0.04046 0.05404 0.05404 0.09356 0.09356 Eigenvalues --- 0.12849 0.12849 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27808 0.31941 0.31941 Eigenvalues --- 0.33714 0.33714 0.33907 0.33907 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58686 0.586861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D17 D14 D12 D18 1 0.33333 0.33333 0.33333 0.33333 0.33333 D13 D15 D19 D16 D22 1 0.33333 0.33333 0.33333 0.33333 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN 0.00000 0.00000 0.00230 2 R2 NaN 0.00000 0.00024 0.00710 3 R3 NaN 0.00000 -0.00024 0.00710 4 R4 NaN 0.00000 0.00015 0.01646 5 R5 NaN 0.00000 -0.00015 0.01646 6 R6 NaN 0.00000 0.00012 0.02968 7 R7 NaN 0.00000 -0.00012 0.02968 8 R8 NaN 0.00000 -0.00004 0.02968 9 R9 NaN 0.00000 -0.00004 0.02968 10 R10 NaN 0.00000 -0.00023 0.04046 11 R11 NaN 0.00000 0.00023 0.04046 12 R12 NaN 0.00000 0.00167 0.05404 13 R13 NaN 0.00000 0.00167 0.05404 14 R14 NaN 0.00000 -0.00062 0.09356 15 R15 NaN 0.00000 -0.00062 0.09356 16 A1 NaN 0.00000 -0.00096 0.12849 17 A2 NaN 0.00000 -0.00096 0.12849 18 A3 NaN 0.00000 -0.00046 0.15999 19 A4 NaN 0.00000 -0.00046 0.15999 20 A5 NaN 0.00000 0.00013 0.16000 21 A6 NaN 0.00000 0.00033 0.16000 22 A7 NaN 0.00000 -0.00066 0.16000 23 A8 NaN 0.00000 -0.00031 0.16000 24 A9 NaN 0.00000 -0.00406 0.21944 25 A10 NaN 0.00000 -0.00406 0.21944 26 A11 NaN 0.00000 -0.00225 0.22000 27 A12 NaN 0.00000 -0.00225 0.22000 28 A13 NaN 0.00000 -0.00027 0.27808 29 A14 NaN 0.00000 0.00049 0.31941 30 A15 NaN 0.00000 0.00049 0.31941 31 A16 NaN 0.00000 -0.00872 0.33714 32 A17 NaN 0.00000 -0.00872 0.33714 33 A18 NaN 0.00000 -0.00848 0.33907 34 A19 NaN 0.00000 -0.00848 0.33907 35 A20 NaN 0.00000 -0.01040 0.34598 36 A21 NaN 0.00000 -0.01040 0.34598 37 A22 NaN 0.00000 -0.01014 0.34986 38 A23 NaN 0.00000 -0.01014 0.34986 39 A24 NaN 0.00000 -0.01022 0.35180 40 D1 NaN 0.00000 -0.01022 0.35180 41 D2 NaN 0.00000 -0.02340 0.58686 42 D3 NaN 0.00000 -0.02340 0.58686 43 D4 NaN 0.00000 0.000001000.00000 44 D5 NaN 0.00000 0.000001000.00000 45 D6 NaN 0.00000 0.000001000.00000 46 D7 NaN 0.00000 0.000001000.00000 47 D8 NaN 0.00000 0.000001000.00000 48 D9 NaN 0.00000 0.000001000.00000 49 D10 NaN 0.00000 0.000001000.00000 50 D11 NaN 0.33333 0.000001000.00000 51 D12 NaN 0.33333 0.000001000.00000 52 D13 NaN 0.33333 0.000001000.00000 53 D14 NaN 0.33333 0.000001000.00000 54 D15 NaN 0.33333 0.000001000.00000 55 D16 NaN 0.33333 0.000001000.00000 56 D17 NaN 0.33333 0.000001000.00000 57 D18 NaN 0.33333 0.000001000.00000 58 D19 NaN 0.33333 0.000001000.00000 59 D20 NaN 0.00000 0.000001000.00000 60 D21 NaN 0.00000 0.000001000.00000 61 D22 NaN 0.00000 0.000001000.00000 62 D23 NaN 0.00000 0.000001000.00000 63 D24 NaN 0.00000 0.000001000.00000 64 D25 NaN 0.00000 0.000001000.00000 65 D26 NaN 0.00000 0.000001000.00000 66 D27 NaN 0.00000 0.000001000.00000 67 D28 NaN 0.00000 0.000001000.00000 68 D29 NaN 0.00000 0.000001000.00000 RFO step: Lambda0=2.300010001D-03 Lambda=-4.82844184D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.13797348 RMS(Int)= 0.28215494 Iteration 2 RMS(Cart)= 0.13737741 RMS(Int)= 0.20940346 Iteration 3 RMS(Cart)= 0.13809742 RMS(Int)= 0.13667339 Iteration 4 RMS(Cart)= 0.13838435 RMS(Int)= 0.06400408 Iteration 5 RMS(Cart)= 0.12185985 RMS(Int)= 0.00359996 Iteration 6 RMS(Cart)= 0.00554680 RMS(Int)= 0.00000982 Iteration 7 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000856 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 -0.02340 0.00000 -0.02378 -0.02378 2.49617 R2 2.05383 -0.01022 0.00000 -0.01723 -0.01723 2.03660 R3 2.05698 -0.01014 0.00000 -0.01719 -0.01719 2.03978 R4 2.84251 0.00049 0.00000 0.00091 0.00091 2.84342 R5 2.06333 -0.01040 0.00000 -0.01783 -0.01783 2.04550 R6 2.92560 -0.00027 0.00000 -0.00056 -0.00056 2.92503 R7 2.07816 -0.00872 0.00000 -0.01534 -0.01534 2.06282 R8 2.07487 -0.00848 0.00000 -0.01482 -0.01482 2.06005 R9 2.84251 0.00049 0.00000 0.00091 0.00091 2.84342 R10 2.07487 -0.00848 0.00000 -0.01482 -0.01482 2.06005 R11 2.07816 -0.00872 0.00000 -0.01534 -0.01534 2.06282 R12 2.51996 -0.02340 0.00000 -0.02378 -0.02378 2.49617 R13 2.06333 -0.01040 0.00000 -0.01783 -0.01783 2.04550 R14 2.05698 -0.01014 0.00000 -0.01719 -0.01719 2.03978 R15 2.05383 -0.01022 0.00000 -0.01723 -0.01723 2.03660 A1 2.12695 -0.00047 0.00000 -0.00171 -0.00171 2.12524 A2 2.12334 0.00024 0.00000 0.00086 0.00086 2.12421 A3 2.03288 0.00023 0.00000 0.00085 0.00085 2.03373 A4 2.18688 -0.00184 0.00000 -0.00491 -0.00491 2.18197 A5 2.07654 0.00125 0.00000 0.00367 0.00367 2.08020 A6 2.01969 0.00059 0.00000 0.00127 0.00127 2.02096 A7 1.96647 -0.00359 0.00000 -0.01152 -0.01153 1.95494 A8 1.91591 0.00068 0.00000 0.00056 0.00056 1.91647 A9 1.91545 0.00146 0.00000 0.00319 0.00315 1.91861 A10 1.88838 0.00125 0.00000 0.00348 0.00347 1.89185 A11 1.91307 0.00030 0.00000 -0.00155 -0.00157 1.91151 A12 1.86142 0.00009 0.00000 0.00684 0.00683 1.86826 A13 1.96647 -0.00359 0.00000 -0.01152 -0.01153 1.95494 A14 1.91307 0.00030 0.00000 -0.00155 -0.00157 1.91151 A15 1.88838 0.00125 0.00000 0.00348 0.00347 1.89185 A16 1.91545 0.00146 0.00000 0.00319 0.00315 1.91861 A17 1.91591 0.00068 0.00000 0.00056 0.00056 1.91647 A18 1.86142 0.00009 0.00000 0.00684 0.00684 1.86826 A19 2.18688 -0.00184 0.00000 -0.00491 -0.00491 2.18197 A20 2.01969 0.00059 0.00000 0.00127 0.00127 2.02096 A21 2.07653 0.00125 0.00000 0.00367 0.00367 2.08020 A22 2.12334 0.00024 0.00000 0.00086 0.00086 2.12421 A23 2.12695 -0.00047 0.00000 -0.00171 -0.00171 2.12524 A24 2.03288 0.00023 0.00000 0.00085 0.00085 2.03373 D1 3.13426 0.00009 0.00000 0.00210 0.00210 3.13637 D2 0.00661 0.00000 0.00000 -0.00061 -0.00061 0.00600 D3 -0.01225 0.00013 0.00000 0.00275 0.00275 -0.00949 D4 -3.13990 0.00003 0.00000 0.00004 0.00004 -3.13986 D5 -2.06971 0.00029 0.00000 0.00529 0.00529 -2.06442 D6 2.10773 0.00061 0.00000 0.00813 0.00813 2.11586 D7 0.06727 -0.00075 0.00000 -0.00236 -0.00237 0.06490 D8 1.05835 0.00039 0.00000 0.00794 0.00795 1.06629 D9 -1.04739 0.00071 0.00000 0.01079 0.01078 -1.03661 D10 -3.08786 -0.00066 0.00000 0.00029 0.00028 -3.08757 D11 -3.14159 0.00000 0.00000 0.97543 0.97543 -2.16616 D12 -1.00327 -0.00039 0.00000 0.97047 0.97048 -0.03278 D13 1.02016 0.00058 0.00000 0.97971 0.97972 1.99988 D14 -1.02014 -0.00058 0.00000 0.97115 0.97114 -0.04901 D15 1.11817 -0.00097 0.00000 0.96619 0.96619 2.08437 D16 -3.14159 0.00000 0.00000 0.97543 0.97543 -2.16616 D17 1.00328 0.00038 0.00000 0.98039 0.98037 1.98365 D18 -3.14159 0.00000 0.00000 0.97543 0.97543 -2.16616 D19 -1.11816 0.00097 0.00000 0.98467 0.98466 -0.13350 D20 2.06975 -0.00029 0.00000 -0.00529 -0.00530 2.06445 D21 -1.05832 -0.00039 0.00000 -0.00794 -0.00794 -1.06627 D22 -0.06723 0.00075 0.00000 0.00236 0.00236 -0.06487 D23 3.08788 0.00066 0.00000 -0.00029 -0.00028 3.08760 D24 -2.10769 -0.00061 0.00000 -0.00814 -0.00814 -2.11583 D25 1.04742 -0.00071 0.00000 -0.01078 -0.01078 1.03664 D26 0.01224 -0.00013 0.00000 -0.00275 -0.00275 0.00949 D27 -3.13428 -0.00009 0.00000 -0.00209 -0.00209 -3.13637 D28 3.13991 -0.00003 0.00000 -0.00005 -0.00005 3.13986 D29 -0.00661 0.00000 0.00000 0.00061 0.00061 -0.00599 Item Value Threshold Converged? Maximum Force 0.023402 0.000450 NO RMS Force 0.005525 0.000300 NO Maximum Displacement 1.806155 0.001800 NO RMS Displacement 0.665474 0.001200 NO Predicted change in Energy= 7.804759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895566 -0.272700 0.014149 2 6 0 1.633980 -0.397427 -0.356890 3 6 0 0.590442 0.680794 -0.245008 4 6 0 -0.574169 0.266492 0.686607 5 6 0 -1.907824 0.354562 -0.004519 6 6 0 -2.721875 -0.664443 -0.213744 7 1 0 3.599092 -1.083000 -0.085611 8 1 0 1.295166 -1.340025 -0.767222 9 1 0 -2.192448 1.338221 -0.355321 10 1 0 -2.478097 -1.662545 0.117141 11 1 0 -3.665402 -0.542239 -0.720014 12 1 0 3.276368 0.647894 0.429620 13 1 0 0.180011 0.902134 -1.231990 14 1 0 1.044218 1.600014 0.125811 15 1 0 -0.408783 -0.748961 1.047005 16 1 0 -0.566251 0.921231 1.560011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320918 0.000000 3 C 2.507969 1.504676 0.000000 4 C 3.575191 2.530928 1.547860 0.000000 5 C 4.844209 3.637861 2.530928 1.504675 0.000000 6 C 5.635694 4.366379 3.575204 2.507970 1.320918 7 H 1.077723 2.098873 3.491182 4.453488 5.692037 8 H 2.076296 1.082432 2.202964 2.861631 3.703038 9 H 5.349717 4.201670 2.861619 2.202963 1.082432 10 H 5.551444 4.328326 3.877927 2.769552 2.099698 11 H 6.607416 5.313783 4.453499 3.491182 2.098872 12 H 1.079407 2.099698 2.769550 3.877905 5.210602 13 H 3.210505 2.137449 1.091595 2.157277 2.483058 14 H 2.635720 2.137893 1.090130 2.170702 3.206663 15 H 3.494616 2.503473 2.170702 1.090130 2.137894 16 H 3.974839 3.202247 2.157277 1.091595 2.137448 6 7 8 9 10 6 C 0.000000 7 H 6.336105 0.000000 8 H 4.110884 2.416346 0.000000 9 H 2.076295 6.283072 4.416573 0.000000 10 H 1.079407 6.108126 3.888911 3.051133 0.000000 11 H 1.077723 7.312166 5.024533 2.416345 1.834560 12 H 6.173740 1.834559 3.051133 5.567822 6.208836 13 H 3.451367 4.116438 2.546931 2.566570 3.932337 14 H 4.407552 3.710882 3.082906 3.282687 4.801152 15 H 2.635721 4.178213 2.558167 3.082906 2.445679 16 H 3.210496 4.906638 3.740878 2.546938 3.523198 11 12 13 14 15 11 H 0.000000 12 H 7.136263 0.000000 13 H 4.139509 3.523211 0.000000 14 H 5.242631 2.445676 1.754284 0.000000 15 H 3.710884 3.989073 2.875172 2.911613 0.000000 16 H 4.116430 4.014751 2.890076 2.260815 1.754284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902941 0.266550 -0.110663 2 6 0 1.643023 0.469790 0.230110 3 6 0 0.604731 -0.608690 0.381369 4 6 0 -0.567905 -0.428504 -0.612778 5 6 0 -1.896733 -0.357491 0.089519 6 6 0 -2.715035 0.679021 0.060373 7 1 0 3.602625 1.080404 -0.208503 8 1 0 1.301610 1.480937 0.410881 9 1 0 -2.173777 -1.232786 0.662899 10 1 0 -2.478791 1.572861 -0.496725 11 1 0 -3.654712 0.675082 0.588085 12 1 0 3.286188 -0.724245 -0.301887 13 1 0 0.201666 -0.594410 1.395723 14 1 0 1.061219 -1.587413 0.232699 15 1 0 -0.410328 0.474993 -1.202055 16 1 0 -0.561834 -1.269480 -1.308697 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4691281 1.4914317 1.4213621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9057842794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993124 0.117062 -0.001372 -0.000567 Ang= 13.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722456. 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) = -231.686267967 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003040522 0.000681935 -0.000784225 2 6 0.007821579 -0.004043779 -0.000777203 3 6 0.003984395 0.010091647 -0.006765397 4 6 -0.002836941 -0.004288399 0.010811273 5 6 -0.008504907 -0.001852878 -0.001743608 6 6 0.002311529 0.001991456 0.000919259 7 1 -0.002180381 0.002569701 0.000605517 8 1 0.000022633 0.003965280 0.001293077 9 1 0.001602375 -0.003100307 0.001486670 10 1 -0.001131830 0.003278653 -0.001009687 11 1 0.003118496 -0.000644654 0.001280651 12 1 -0.000986457 -0.003191979 -0.001399501 13 1 0.004020555 -0.001953989 0.002560714 14 1 -0.000164284 -0.004047042 -0.002711651 15 1 -0.002296710 0.004170061 -0.001073672 16 1 -0.001739530 -0.003625706 -0.002692216 ------------------------------------------------------------------- Cartesian Forces: Max 0.010811273 RMS 0.003717148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013022889 RMS 0.002580040 Search for a saddle point. Step number 6 out of a maximum of 78 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 --- -0.00004 0.00710 0.00711 0.01647 0.01647 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04128 Eigenvalues --- 0.04128 0.05425 0.05426 0.09223 0.09242 Eigenvalues --- 0.12771 0.12771 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21936 0.21945 Eigenvalues --- 0.22000 0.22000 0.27696 0.31939 0.31941 Eigenvalues --- 0.33713 0.33714 0.33905 0.33907 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58676 0.586861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D18 D17 D13 1 0.33511 0.33496 0.33491 0.33476 0.33384 D19 D15 D14 D16 R6 1 0.33364 0.33078 0.33063 0.32951 0.01628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN 0.00181 -0.00007 -0.00004 2 R2 NaN 0.00073 0.00008 0.00710 3 R3 NaN 0.00051 0.00009 0.00711 4 R4 NaN 0.00111 -0.00005 0.01647 5 R5 NaN 0.00028 -0.00024 0.01647 6 R6 NaN 0.01628 0.00063 0.02968 7 R7 NaN -0.00069 -0.00001 0.02968 8 R8 NaN -0.00097 0.00006 0.02968 9 R9 NaN 0.00179 -0.00001 0.02968 10 R10 NaN -0.00116 0.00047 0.04128 11 R11 NaN -0.00081 0.00002 0.04128 12 R12 NaN 0.00178 -0.00077 0.05425 13 R13 NaN 0.00051 0.00038 0.05426 14 R14 NaN 0.00052 0.00549 0.09223 15 R15 NaN 0.00073 -0.00003 0.09242 16 A1 NaN 0.00041 -0.00068 0.12771 17 A2 NaN 0.00047 -0.00029 0.12771 18 A3 NaN -0.00087 -0.00229 0.15997 19 A4 NaN 0.00110 -0.00007 0.15999 20 A5 NaN 0.00209 0.00009 0.16000 21 A6 NaN -0.00321 0.00000 0.16000 22 A7 NaN 0.00315 0.00000 0.16000 23 A8 NaN -0.00796 0.00025 0.16000 24 A9 NaN -0.00512 0.00182 0.21936 25 A10 NaN 0.00537 -0.00068 0.21945 26 A11 NaN 0.00654 -0.00027 0.22000 27 A12 NaN -0.00207 -0.00021 0.22000 28 A13 NaN 0.00628 0.01302 0.27696 29 A14 NaN 0.00362 0.00218 0.31939 30 A15 NaN 0.00432 0.00005 0.31941 31 A16 NaN -0.00520 -0.00606 0.33713 32 A17 NaN -0.00462 -0.00037 0.33714 33 A18 NaN -0.00476 -0.00625 0.33905 34 A19 NaN 0.00079 -0.00038 0.33907 35 A20 NaN -0.00175 -0.00157 0.34598 36 A21 NaN 0.00092 -0.00520 0.34598 37 A22 NaN 0.00026 -0.00010 0.34986 38 A23 NaN 0.00061 -0.00511 0.34986 39 A24 NaN -0.00087 -0.00484 0.35180 40 D1 NaN -0.00400 -0.00001 0.35180 41 D2 NaN -0.00157 -0.00905 0.58676 42 D3 NaN -0.00208 -0.00011 0.58686 43 D4 NaN 0.00035 0.000001000.00000 44 D5 NaN -0.00262 0.000001000.00000 45 D6 NaN -0.00604 0.000001000.00000 46 D7 NaN 0.00427 0.000001000.00000 47 D8 NaN -0.00495 0.000001000.00000 48 D9 NaN -0.00837 0.000001000.00000 49 D10 NaN 0.00194 0.000001000.00000 50 D11 NaN 0.33496 0.000001000.00000 51 D12 NaN 0.33511 0.000001000.00000 52 D13 NaN 0.33384 0.000001000.00000 53 D14 NaN 0.33063 0.000001000.00000 54 D15 NaN 0.33078 0.000001000.00000 55 D16 NaN 0.32951 0.000001000.00000 56 D17 NaN 0.33476 0.000001000.00000 57 D18 NaN 0.33491 0.000001000.00000 58 D19 NaN 0.33364 0.000001000.00000 59 D20 NaN 0.00302 0.000001000.00000 60 D21 NaN 0.00697 0.000001000.00000 61 D22 NaN -0.00220 0.000001000.00000 62 D23 NaN 0.00175 0.000001000.00000 63 D24 NaN 0.00945 0.000001000.00000 64 D25 NaN 0.01340 0.000001000.00000 65 D26 NaN 0.00467 0.000001000.00000 66 D27 NaN 0.00617 0.000001000.00000 67 D28 NaN 0.00058 0.000001000.00000 68 D29 NaN 0.00208 0.000001000.00000 RFO step: Lambda0=5.155956201D-05 Lambda=-1.62457423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13862676 RMS(Int)= 0.02126290 Iteration 2 RMS(Cart)= 0.04193917 RMS(Int)= 0.00045729 Iteration 3 RMS(Cart)= 0.00069784 RMS(Int)= 0.00013332 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49617 -0.00637 0.00000 -0.00939 -0.00939 2.48678 R2 2.03660 -0.00341 0.00000 -0.00908 -0.00908 2.02752 R3 2.03978 -0.00361 0.00000 -0.00987 -0.00987 2.02991 R4 2.84342 0.00123 0.00000 0.00470 0.00470 2.84813 R5 2.04550 -0.00395 0.00000 -0.01115 -0.01115 2.03435 R6 2.92503 0.01302 0.00000 0.05943 0.05943 2.98446 R7 2.06282 -0.00422 0.00000 -0.01302 -0.01302 2.04980 R8 2.06005 -0.00440 0.00000 -0.01370 -0.01370 2.04635 R9 2.84342 0.00186 0.00000 0.00721 0.00721 2.85064 R10 2.06005 -0.00459 0.00000 -0.01439 -0.01439 2.04566 R11 2.06282 -0.00434 0.00000 -0.01346 -0.01346 2.04936 R12 2.49617 -0.00641 0.00000 -0.00948 -0.00948 2.48669 R13 2.04550 -0.00372 0.00000 -0.01031 -0.01031 2.03519 R14 2.03978 -0.00360 0.00000 -0.00983 -0.00983 2.02996 R15 2.03660 -0.00340 0.00000 -0.00906 -0.00906 2.02754 A1 2.12524 -0.00001 0.00000 0.00029 0.00028 2.12552 A2 2.12421 0.00032 0.00000 0.00233 0.00232 2.12653 A3 2.03373 -0.00031 0.00000 -0.00259 -0.00260 2.03113 A4 2.18197 -0.00005 0.00000 0.00064 0.00064 2.18261 A5 2.08020 0.00139 0.00000 0.01021 0.01021 2.09041 A6 2.02096 -0.00134 0.00000 -0.01090 -0.01091 2.01005 A7 1.95494 0.00022 0.00000 0.00328 0.00338 1.95832 A8 1.91647 -0.00200 0.00000 -0.02869 -0.02877 1.88770 A9 1.91861 -0.00122 0.00000 -0.01668 -0.01682 1.90178 A10 1.89185 0.00185 0.00000 0.02198 0.02190 1.91375 A11 1.91151 0.00141 0.00000 0.02245 0.02237 1.93388 A12 1.86826 -0.00022 0.00000 -0.00201 -0.00275 1.86551 A13 1.95494 0.00175 0.00000 0.01471 0.01471 1.96965 A14 1.91151 0.00055 0.00000 0.01184 0.01190 1.92341 A15 1.89185 0.00109 0.00000 0.01808 0.01812 1.90998 A16 1.91861 -0.00144 0.00000 -0.01697 -0.01714 1.90146 A17 1.91647 -0.00167 0.00000 -0.01670 -0.01695 1.89952 A18 1.86826 -0.00033 0.00000 -0.01167 -0.01203 1.85622 A19 2.18197 -0.00024 0.00000 -0.00049 -0.00050 2.18147 A20 2.02096 -0.00064 0.00000 -0.00555 -0.00557 2.01539 A21 2.08020 0.00088 0.00000 0.00594 0.00592 2.08613 A22 2.12421 0.00022 0.00000 0.00156 0.00155 2.12576 A23 2.12524 0.00009 0.00000 0.00104 0.00104 2.12628 A24 2.03373 -0.00031 0.00000 -0.00258 -0.00258 2.03115 D1 3.13637 -0.00026 0.00000 -0.01199 -0.01201 3.12436 D2 0.00600 -0.00018 0.00000 -0.00645 -0.00643 -0.00043 D3 -0.00949 -0.00007 0.00000 -0.00460 -0.00462 -0.01411 D4 -3.13986 0.00000 0.00000 0.00095 0.00096 -3.13890 D5 -2.06442 0.00004 0.00000 -0.00133 -0.00133 -2.06575 D6 2.11586 -0.00106 0.00000 -0.01169 -0.01152 2.10435 D7 0.06490 0.00113 0.00000 0.01780 0.01758 0.08248 D8 1.06629 -0.00001 0.00000 -0.00659 -0.00656 1.05973 D9 -1.03661 -0.00112 0.00000 -0.01695 -0.01675 -1.05336 D10 -3.08757 0.00107 0.00000 0.01254 0.01235 -3.07523 D11 -2.16616 0.00010 0.00000 0.26274 0.26279 -1.90337 D12 -0.03278 -0.00017 0.00000 0.25938 0.25943 0.22664 D13 1.99988 0.00035 0.00000 0.26209 0.26207 2.26195 D14 -0.04901 -0.00102 0.00000 0.24376 0.24367 0.19466 D15 2.08437 -0.00129 0.00000 0.24040 0.24030 2.32467 D16 -2.16616 -0.00077 0.00000 0.24311 0.24295 -1.92321 D17 1.98365 0.00052 0.00000 0.26600 0.26611 2.24977 D18 -2.16616 0.00025 0.00000 0.26264 0.26275 -1.90341 D19 -0.13350 0.00077 0.00000 0.26535 0.26539 0.13190 D20 2.06445 -0.00019 0.00000 0.00174 0.00177 2.06622 D21 -1.06627 -0.00005 0.00000 0.01258 0.01258 -1.05369 D22 -0.06487 -0.00107 0.00000 -0.01143 -0.01122 -0.07609 D23 3.08760 -0.00093 0.00000 -0.00059 -0.00041 3.08719 D24 -2.11583 0.00120 0.00000 0.02284 0.02265 -2.09318 D25 1.03664 0.00133 0.00000 0.03368 0.03346 1.07010 D26 0.00949 0.00026 0.00000 0.01368 0.01370 0.02318 D27 -3.13637 0.00041 0.00000 0.01960 0.01962 -3.11675 D28 3.13986 0.00011 0.00000 0.00243 0.00241 -3.14091 D29 -0.00599 0.00026 0.00000 0.00836 0.00834 0.00234 Item Value Threshold Converged? Maximum Force 0.013023 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.452089 0.001800 NO RMS Displacement 0.178566 0.001200 NO Predicted change in Energy=-7.750166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833215 -0.381459 -0.034852 2 6 0 1.572460 -0.353656 -0.410937 3 6 0 0.624455 0.794430 -0.176999 4 6 0 -0.604623 0.379485 0.723778 5 6 0 -1.899172 0.309919 -0.047488 6 6 0 -2.628855 -0.774364 -0.200756 7 1 0 3.458097 -1.234745 -0.215342 8 1 0 1.145957 -1.204231 -0.914464 9 1 0 -2.211912 1.230112 -0.511513 10 1 0 -2.351614 -1.711028 0.246141 11 1 0 -3.532022 -0.771371 -0.779943 12 1 0 3.291863 0.447281 0.471806 13 1 0 0.269236 1.141370 -1.141386 14 1 0 1.169948 1.615498 0.271241 15 1 0 -0.420301 -0.580710 1.188424 16 1 0 -0.716737 1.093472 1.532316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315947 0.000000 3 C 2.506300 1.507163 0.000000 4 C 3.601845 2.562180 1.579307 0.000000 5 C 4.782640 3.553119 2.572978 1.508492 0.000000 6 C 5.478696 4.227555 3.611884 2.506720 1.315902 7 H 1.072917 2.090502 3.485477 4.471395 5.578036 8 H 2.073044 1.076532 2.193277 2.873417 3.509573 9 H 5.317676 4.103646 2.889066 2.198384 1.076978 10 H 5.359960 4.203876 3.913228 2.765929 2.091686 11 H 6.420549 5.134822 4.482363 3.486447 2.090904 12 H 1.074183 2.092147 2.767043 3.905213 5.218752 13 H 3.180789 2.113540 1.084708 2.196117 2.567082 14 H 2.616866 2.122487 1.082882 2.209438 3.350466 15 H 3.481591 2.565270 2.201568 1.082518 2.123148 16 H 4.151337 3.333292 2.193167 1.084472 2.123179 6 7 8 9 10 6 C 0.000000 7 H 6.104355 0.000000 8 H 3.865666 2.415718 0.000000 9 H 2.070830 6.189688 4.166975 0.000000 10 H 1.074206 5.847439 3.719792 3.040372 0.000000 11 H 1.072930 7.028176 4.699889 2.412608 1.824601 12 H 6.082734 1.824560 3.042063 5.645466 6.046326 13 H 3.599132 4.083175 2.514354 2.561388 4.114639 14 H 4.512773 3.687313 3.058977 3.492593 4.844358 15 H 2.616301 4.176158 2.695196 3.062472 2.428062 16 H 3.185678 5.089611 3.838724 2.536032 3.491746 11 12 13 14 15 11 H 0.000000 12 H 7.043962 0.000000 13 H 4.270688 3.495773 0.000000 14 H 5.376863 2.430531 1.741147 0.000000 15 H 3.686954 3.917967 2.978092 2.862419 0.000000 16 H 4.092678 4.196560 2.850108 2.328605 1.734653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839465 0.390727 -0.137471 2 6 0 1.584952 0.458528 0.254087 3 6 0 0.647676 -0.716630 0.363890 4 6 0 -0.599823 -0.576634 -0.594420 5 6 0 -1.883365 -0.306130 0.150493 6 6 0 -2.623894 0.772619 0.010804 7 1 0 3.456486 1.265362 -0.211295 8 1 0 1.155686 1.411982 0.510170 9 1 0 -2.177778 -1.064256 0.856501 10 1 0 -2.364917 1.551044 -0.682670 11 1 0 -3.518131 0.923207 0.584251 12 1 0 3.300554 -0.542367 -0.403178 13 1 0 0.311300 -0.785731 1.392806 14 1 0 1.196380 -1.625520 0.150638 15 1 0 -0.434304 0.218779 -1.309798 16 1 0 -0.715340 -1.487379 -1.171724 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9286732 1.5543405 1.4536509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9892327579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.021365 -0.002944 -0.000868 Ang= 2.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722538. 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) = -231.687190911 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444627 0.000249358 0.000134312 2 6 -0.001687629 -0.003368461 0.000841030 3 6 -0.001428779 -0.000174201 0.001161875 4 6 0.001552837 0.000413078 -0.000082821 5 6 0.001735245 0.000476793 -0.003883254 6 6 0.000340620 -0.000291361 0.000113646 7 1 0.000341168 -0.000035216 -0.000446765 8 1 -0.000040480 -0.000352910 -0.000127979 9 1 -0.000012146 0.000146340 0.000027693 10 1 0.000192349 -0.000443733 -0.000176482 11 1 -0.000645171 0.000141700 0.000479760 12 1 0.000218643 0.000218772 0.000275724 13 1 -0.002990375 0.000856861 0.000525681 14 1 -0.001395461 0.000284771 0.002393903 15 1 0.002974566 -0.000519808 -0.000522165 16 1 0.001289241 0.002398017 -0.000714159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883254 RMS 0.001261062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009103882 RMS 0.001576144 Search for a saddle point. Step number 7 out of a maximum of 78 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 --- -0.00501 0.00711 0.00712 0.01657 0.01663 Eigenvalues --- 0.02968 0.02968 0.02968 0.02982 0.04009 Eigenvalues --- 0.04085 0.05306 0.05328 0.09425 0.09610 Eigenvalues --- 0.12805 0.12881 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21935 0.21955 Eigenvalues --- 0.22000 0.22000 0.27880 0.31937 0.31942 Eigenvalues --- 0.33714 0.33721 0.33907 0.33912 0.34597 Eigenvalues --- 0.34600 0.34986 0.34989 0.35180 0.35182 Eigenvalues --- 0.58678 0.586861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D13 D14 D12 D17 1 0.34268 0.33765 0.33525 0.33465 0.33066 D16 D15 D19 D18 D22 1 0.33021 0.32721 0.32562 0.32262 0.02894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN 0.00191 0.00260 -0.00501 2 R2 NaN 0.00172 -0.00004 0.00711 3 R3 NaN 0.00182 -0.00011 0.00712 4 R4 NaN 0.00646 0.00021 0.01657 5 R5 NaN 0.00148 -0.00052 0.01663 6 R6 NaN -0.02429 0.00001 0.02968 7 R7 NaN 0.00215 0.00002 0.02968 8 R8 NaN 0.00083 0.00001 0.02968 9 R9 NaN 0.00322 -0.00102 0.02982 10 R10 NaN 0.00151 0.00048 0.04009 11 R11 NaN 0.00249 0.00049 0.04085 12 R12 NaN 0.00276 0.00057 0.05306 13 R13 NaN 0.00085 0.00127 0.05328 14 R14 NaN 0.00173 -0.00123 0.09425 15 R15 NaN 0.00166 -0.00641 0.09610 16 A1 NaN 0.00043 -0.00010 0.12805 17 A2 NaN 0.00116 -0.00044 0.12881 18 A3 NaN -0.00157 0.00000 0.15996 19 A4 NaN -0.00245 -0.00015 0.15998 20 A5 NaN 0.00299 0.00017 0.16000 21 A6 NaN -0.00039 -0.00006 0.16000 22 A7 NaN -0.01560 0.00000 0.16000 23 A8 NaN 0.01220 0.00015 0.16000 24 A9 NaN 0.02349 0.00015 0.21935 25 A10 NaN -0.01862 -0.00499 0.21955 26 A11 NaN -0.01012 -0.00112 0.22000 27 A12 NaN 0.01059 -0.00065 0.22000 28 A13 NaN -0.01728 -0.00913 0.27880 29 A14 NaN -0.01825 0.00121 0.31937 30 A15 NaN -0.00811 0.00083 0.31942 31 A16 NaN 0.01341 -0.00004 0.33714 32 A17 NaN 0.01753 0.00123 0.33721 33 A18 NaN 0.01512 -0.00006 0.33907 34 A19 NaN -0.00265 0.00098 0.33912 35 A20 NaN -0.00035 -0.00008 0.34597 36 A21 NaN 0.00333 0.00042 0.34600 37 A22 NaN 0.00112 -0.00001 0.34986 38 A23 NaN 0.00049 0.00059 0.34989 39 A24 NaN -0.00160 -0.00001 0.35180 40 D1 NaN 0.01748 0.00048 0.35182 41 D2 NaN 0.00602 0.00040 0.58678 42 D3 NaN 0.00793 0.00034 0.58686 43 D4 NaN -0.00354 0.000001000.00000 44 D5 NaN -0.01899 0.000001000.00000 45 D6 NaN 0.00587 0.000001000.00000 46 D7 NaN -0.02573 0.000001000.00000 47 D8 NaN -0.00796 0.000001000.00000 48 D9 NaN 0.01690 0.000001000.00000 49 D10 NaN -0.01470 0.000001000.00000 50 D11 NaN 0.34268 0.000001000.00000 51 D12 NaN 0.33465 0.000001000.00000 52 D13 NaN 0.33765 0.000001000.00000 53 D14 NaN 0.33525 0.000001000.00000 54 D15 NaN 0.32721 0.000001000.00000 55 D16 NaN 0.33021 0.000001000.00000 56 D17 NaN 0.33066 0.000001000.00000 57 D18 NaN 0.32262 0.000001000.00000 58 D19 NaN 0.32562 0.000001000.00000 59 D20 NaN 0.00352 0.000001000.00000 60 D21 NaN -0.01376 0.000001000.00000 61 D22 NaN 0.02894 0.000001000.00000 62 D23 NaN 0.01166 0.000001000.00000 63 D24 NaN -0.00583 0.000001000.00000 64 D25 NaN -0.02311 0.000001000.00000 65 D26 NaN -0.01707 0.000001000.00000 66 D27 NaN -0.02829 0.000001000.00000 67 D28 NaN 0.00082 0.000001000.00000 68 D29 NaN -0.01040 0.000001000.00000 RFO step: Lambda0=1.103523068D-03 Lambda=-9.76328961D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09599981 RMS(Int)= 0.00257066 Iteration 2 RMS(Cart)= 0.00382750 RMS(Int)= 0.00004246 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00004235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48678 0.00009 0.00000 -0.00074 -0.00074 2.48604 R2 2.02752 0.00030 0.00000 0.00003 0.00003 2.02755 R3 2.02991 0.00039 0.00000 0.00024 0.00024 2.03016 R4 2.84813 0.00139 0.00000 0.00141 0.00141 2.84954 R5 2.03435 0.00035 0.00000 0.00030 0.00030 2.03465 R6 2.98446 -0.00910 0.00000 -0.02134 -0.02134 2.96311 R7 2.04980 0.00079 0.00000 0.00130 0.00130 2.05110 R8 2.04635 0.00050 0.00000 0.00105 0.00105 2.04740 R9 2.85064 0.00037 0.00000 -0.00027 -0.00027 2.85037 R10 2.04566 0.00074 0.00000 0.00144 0.00144 2.04710 R11 2.04936 0.00091 0.00000 0.00151 0.00151 2.05087 R12 2.48669 0.00050 0.00000 -0.00042 -0.00042 2.48627 R13 2.03519 0.00012 0.00000 -0.00010 -0.00010 2.03509 R14 2.02996 0.00036 0.00000 0.00020 0.00020 2.03016 R15 2.02754 0.00028 0.00000 0.00001 0.00001 2.02755 A1 2.12552 0.00000 0.00000 -0.00017 -0.00017 2.12536 A2 2.12653 0.00009 0.00000 0.00005 0.00004 2.12657 A3 2.03113 -0.00009 0.00000 0.00013 0.00013 2.03126 A4 2.18261 -0.00064 0.00000 -0.00173 -0.00173 2.18088 A5 2.09041 0.00019 0.00000 -0.00058 -0.00058 2.08983 A6 2.01005 0.00045 0.00000 0.00239 0.00238 2.01243 A7 1.95832 -0.00304 0.00000 -0.00861 -0.00860 1.94972 A8 1.88770 0.00234 0.00000 0.01055 0.01045 1.89816 A9 1.90178 0.00273 0.00000 0.01260 0.01253 1.91432 A10 1.91375 -0.00128 0.00000 -0.01087 -0.01085 1.90290 A11 1.93388 -0.00099 0.00000 -0.00868 -0.00866 1.92522 A12 1.86551 0.00050 0.00000 0.00628 0.00611 1.87163 A13 1.96965 -0.00347 0.00000 -0.01131 -0.01133 1.95833 A14 1.92341 -0.00115 0.00000 -0.00967 -0.00966 1.91375 A15 1.90998 -0.00057 0.00000 -0.00654 -0.00651 1.90347 A16 1.90146 0.00246 0.00000 0.00914 0.00903 1.91049 A17 1.89952 0.00234 0.00000 0.01035 0.01028 1.90980 A18 1.85622 0.00069 0.00000 0.00957 0.00946 1.86568 A19 2.18147 -0.00062 0.00000 -0.00155 -0.00156 2.17991 A20 2.01539 0.00025 0.00000 0.00126 0.00125 2.01664 A21 2.08613 0.00038 0.00000 0.00046 0.00045 2.08658 A22 2.12576 0.00011 0.00000 0.00020 0.00019 2.12595 A23 2.12628 -0.00001 0.00000 -0.00030 -0.00031 2.12597 A24 2.03115 -0.00010 0.00000 0.00011 0.00011 2.03126 D1 3.12436 0.00053 0.00000 0.00974 0.00974 3.13410 D2 -0.00043 0.00029 0.00000 0.00336 0.00336 0.00293 D3 -0.01411 0.00021 0.00000 0.00469 0.00469 -0.00942 D4 -3.13890 -0.00004 0.00000 -0.00169 -0.00169 -3.14059 D5 -2.06575 -0.00035 0.00000 -0.00524 -0.00524 -2.07099 D6 2.10435 0.00158 0.00000 0.00665 0.00672 2.11107 D7 0.08248 -0.00173 0.00000 -0.01317 -0.01325 0.06923 D8 1.05973 -0.00012 0.00000 0.00086 0.00086 1.06059 D9 -1.05336 0.00181 0.00000 0.01275 0.01283 -1.04053 D10 -3.07523 -0.00150 0.00000 -0.00707 -0.00714 -3.08237 D11 -1.90337 0.00086 0.00000 -0.14137 -0.14138 -2.04475 D12 0.22664 0.00078 0.00000 -0.14451 -0.14449 0.08215 D13 2.26195 0.00061 0.00000 -0.14236 -0.14238 2.11957 D14 0.19466 0.00097 0.00000 -0.14107 -0.14107 0.05359 D15 2.32467 0.00089 0.00000 -0.14421 -0.14417 2.18050 D16 -1.92321 0.00072 0.00000 -0.14206 -0.14206 -2.06527 D17 2.24977 0.00020 0.00000 -0.14531 -0.14532 2.10445 D18 -1.90341 0.00012 0.00000 -0.14844 -0.14842 -2.05183 D19 0.13190 -0.00005 0.00000 -0.14629 -0.14631 -0.01442 D20 2.06622 -0.00009 0.00000 -0.00121 -0.00121 2.06501 D21 -1.05369 -0.00046 0.00000 -0.01102 -0.01102 -1.06471 D22 -0.07609 0.00196 0.00000 0.01226 0.01234 -0.06375 D23 3.08719 0.00159 0.00000 0.00245 0.00253 3.08971 D24 -2.09318 -0.00146 0.00000 -0.00969 -0.00976 -2.10294 D25 1.07010 -0.00183 0.00000 -0.01950 -0.01957 1.05052 D26 0.02318 -0.00049 0.00000 -0.01018 -0.01018 0.01301 D27 -3.11675 -0.00085 0.00000 -0.01551 -0.01551 -3.13226 D28 -3.14091 -0.00011 0.00000 0.00001 0.00001 -3.14090 D29 0.00234 -0.00047 0.00000 -0.00533 -0.00533 -0.00298 Item Value Threshold Converged? Maximum Force 0.009104 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.249235 0.001800 NO RMS Displacement 0.096300 0.001200 NO Predicted change in Energy= 1.584817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866253 -0.325066 -0.008415 2 6 0 1.604899 -0.379481 -0.378154 3 6 0 0.607598 0.739629 -0.214519 4 6 0 -0.588665 0.320193 0.708351 5 6 0 -1.906678 0.334869 -0.024961 6 6 0 -2.676094 -0.715959 -0.211415 7 1 0 3.530945 -1.156417 -0.143429 8 1 0 1.218196 -1.278560 -0.826913 9 1 0 -2.206450 1.289886 -0.422262 10 1 0 -2.412690 -1.685358 0.169418 11 1 0 -3.602218 -0.650498 -0.749187 12 1 0 3.287090 0.554160 0.443254 13 1 0 0.222231 1.009480 -1.192656 14 1 0 1.103858 1.614752 0.187633 15 1 0 -0.409657 -0.670136 1.109226 16 1 0 -0.638623 0.998508 1.554053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315554 0.000000 3 C 2.505509 1.507910 0.000000 4 C 3.587001 2.545930 1.568013 0.000000 5 C 4.818366 3.600862 2.553693 1.508350 0.000000 6 C 5.559822 4.297432 3.591850 2.505383 1.315677 7 H 1.072935 2.090067 3.485112 4.458374 5.639655 8 H 2.072482 1.076692 2.195664 2.859684 3.607092 9 H 5.339630 4.161143 2.874858 2.199049 1.076926 10 H 5.454288 4.259832 3.892315 2.764010 2.091686 11 H 6.518878 5.227350 4.465522 3.485421 2.090529 12 H 1.074313 2.091929 2.765274 3.891850 5.219439 13 H 3.189716 2.122356 1.085394 2.178646 2.520092 14 H 2.628186 2.132633 1.083439 2.193550 3.278204 15 H 3.478474 2.520955 2.185074 1.083280 2.130138 16 H 4.059225 3.265834 2.178976 1.085273 2.131119 6 7 8 9 10 6 C 0.000000 7 H 6.223019 0.000000 8 H 3.982569 2.414721 0.000000 9 H 2.070854 6.243385 4.299867 0.000000 10 H 1.074314 5.975321 3.787017 3.040510 0.000000 11 H 1.072935 7.176693 4.861779 2.412497 1.824759 12 H 6.131995 1.824757 3.041794 5.609759 6.130084 13 H 3.512871 4.091403 2.522070 2.563324 4.007519 14 H 4.458642 3.698612 3.068163 3.381663 4.822569 15 H 2.623535 4.163407 2.601676 3.068486 2.434350 16 H 3.194928 4.991037 3.781774 2.539450 3.502523 11 12 13 14 15 11 H 0.000000 12 H 7.094765 0.000000 13 H 4.192685 3.503838 0.000000 14 H 5.306236 2.440635 1.746087 0.000000 15 H 3.694122 3.950741 2.918742 2.891500 0.000000 16 H 4.099638 4.103967 2.878473 2.298500 1.742030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873360 0.325966 -0.121212 2 6 0 1.615315 0.465982 0.237119 3 6 0 0.625761 -0.663305 0.375998 4 6 0 -0.583006 -0.499794 -0.609299 5 6 0 -1.893536 -0.334130 0.118839 6 6 0 -2.669760 0.725245 0.040066 7 1 0 3.532437 1.167890 -0.210483 8 1 0 1.225625 1.447661 0.446194 9 1 0 -2.181435 -1.157806 0.750061 10 1 0 -2.418183 1.566828 -0.578479 11 1 0 -3.589948 0.794069 0.587522 12 1 0 3.296988 -0.637074 -0.338564 13 1 0 0.252335 -0.676776 1.395042 14 1 0 1.125261 -1.609328 0.204594 15 1 0 -0.416189 0.356448 -1.251575 16 1 0 -0.635696 -1.371696 -1.253372 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7044398 1.5207681 1.4371231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0523477050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010921 0.001629 0.000535 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722497. 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) = -231.686976928 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303682 0.000133510 0.000063529 2 6 -0.000092447 -0.000616346 -0.000205645 3 6 0.000122831 0.000827670 -0.000683230 4 6 -0.000247087 -0.000403691 0.000830579 5 6 0.000020557 0.000317459 -0.000336441 6 6 -0.000090682 -0.000347167 0.000114440 7 1 0.000289266 -0.000198806 0.000023294 8 1 -0.000334954 -0.000015308 -0.000073845 9 1 0.000135829 0.000214048 -0.000005358 10 1 -0.000004581 -0.000262661 0.000024987 11 1 -0.000262488 -0.000094848 -0.000174240 12 1 0.000153527 0.000134455 0.000120257 13 1 -0.000376134 0.000165857 0.000165428 14 1 0.000103858 -0.000340417 0.000476233 15 1 0.000346478 0.000034403 0.000041248 16 1 -0.000067654 0.000451841 -0.000381237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830579 RMS 0.000307835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776971 RMS 0.000229497 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00430 0.00711 0.00712 0.01656 0.01667 Eigenvalues --- 0.02968 0.02968 0.02969 0.02987 0.04101 Eigenvalues --- 0.04153 0.05365 0.05389 0.09280 0.09434 Eigenvalues --- 0.12744 0.12798 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21943 0.21956 Eigenvalues --- 0.21999 0.22002 0.27880 0.31927 0.31942 Eigenvalues --- 0.33714 0.33721 0.33907 0.33912 0.34598 Eigenvalues --- 0.34605 0.34986 0.34996 0.35180 0.35195 Eigenvalues --- 0.58686 0.587171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D12 D14 D13 D15 1 0.34370 0.33671 0.33670 0.33620 0.32971 D17 D16 D18 D19 D27 1 0.32960 0.32920 0.32261 0.32210 -0.03618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN -0.00102 0.00071 -0.00430 2 R2 NaN -0.00035 0.00000 0.00711 3 R3 NaN 0.00044 0.00000 0.00712 4 R4 NaN 0.00216 0.00002 0.01656 5 R5 NaN 0.00044 -0.00006 0.01667 6 R6 NaN -0.02645 0.00003 0.02968 7 R7 NaN 0.00199 0.00000 0.02968 8 R8 NaN 0.00115 -0.00005 0.02969 9 R9 NaN 0.00080 0.00007 0.02987 10 R10 NaN 0.00126 -0.00003 0.04101 11 R11 NaN 0.00259 -0.00003 0.04153 12 R12 NaN -0.00016 0.00033 0.05365 13 R13 NaN -0.00013 0.00013 0.05389 14 R14 NaN 0.00020 -0.00011 0.09280 15 R15 NaN -0.00026 -0.00059 0.09434 16 A1 NaN -0.00102 0.00009 0.12744 17 A2 NaN 0.00076 0.00002 0.12798 18 A3 NaN 0.00024 0.00056 0.15988 19 A4 NaN -0.00353 0.00002 0.15999 20 A5 NaN -0.00061 0.00000 0.16000 21 A6 NaN 0.00427 0.00000 0.16000 22 A7 NaN -0.01401 0.00002 0.16000 23 A8 NaN 0.00955 0.00011 0.16000 24 A9 NaN 0.02288 0.00001 0.21943 25 A10 NaN -0.01522 -0.00020 0.21956 26 A11 NaN -0.00777 -0.00012 0.21999 27 A12 NaN 0.00535 0.00014 0.22002 28 A13 NaN -0.01509 0.00024 0.27880 29 A14 NaN -0.01687 0.00071 0.31927 30 A15 NaN -0.00529 -0.00013 0.31942 31 A16 NaN 0.01181 -0.00003 0.33714 32 A17 NaN 0.01664 0.00000 0.33721 33 A18 NaN 0.01004 -0.00006 0.33907 34 A19 NaN -0.00144 0.00001 0.33912 35 A20 NaN 0.00173 0.00001 0.34598 36 A21 NaN -0.00006 0.00021 0.34605 37 A22 NaN 0.00039 -0.00001 0.34986 38 A23 NaN -0.00064 0.00031 0.34996 39 A24 NaN 0.00019 -0.00001 0.35180 40 D1 NaN 0.02142 0.00048 0.35195 41 D2 NaN 0.00703 0.00001 0.58686 42 D3 NaN 0.00833 0.00110 0.58717 43 D4 NaN -0.00606 0.000001000.00000 44 D5 NaN -0.02105 0.000001000.00000 45 D6 NaN 0.00038 0.000001000.00000 46 D7 NaN -0.02442 0.000001000.00000 47 D8 NaN -0.00726 0.000001000.00000 48 D9 NaN 0.01418 0.000001000.00000 49 D10 NaN -0.01063 0.000001000.00000 50 D11 NaN 0.34370 0.000001000.00000 51 D12 NaN 0.33671 0.000001000.00000 52 D13 NaN 0.33620 0.000001000.00000 53 D14 NaN 0.33670 0.000001000.00000 54 D15 NaN 0.32971 0.000001000.00000 55 D16 NaN 0.32920 0.000001000.00000 56 D17 NaN 0.32960 0.000001000.00000 57 D18 NaN 0.32261 0.000001000.00000 58 D19 NaN 0.32210 0.000001000.00000 59 D20 NaN 0.00498 0.000001000.00000 60 D21 NaN -0.01831 0.000001000.00000 61 D22 NaN 0.02828 0.000001000.00000 62 D23 NaN 0.00499 0.000001000.00000 63 D24 NaN -0.00017 0.000001000.00000 64 D25 NaN -0.02346 0.000001000.00000 65 D26 NaN -0.01956 0.000001000.00000 66 D27 NaN -0.03618 0.000001000.00000 67 D28 NaN 0.00461 0.000001000.00000 68 D29 NaN -0.01202 0.000001000.00000 RFO step: Lambda0=1.139764698D-04 Lambda=-1.41936682D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03722118 RMS(Int)= 0.00032934 Iteration 2 RMS(Cart)= 0.00052620 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48604 0.00078 0.00000 0.00149 0.00149 2.48752 R2 2.02755 0.00033 0.00000 0.00099 0.00099 2.02854 R3 2.03016 0.00022 0.00000 0.00055 0.00055 2.03071 R4 2.84954 0.00064 0.00000 0.00164 0.00164 2.85118 R5 2.03465 0.00016 0.00000 0.00040 0.00040 2.03505 R6 2.96311 0.00022 0.00000 0.00515 0.00515 2.96826 R7 2.05110 0.00003 0.00000 -0.00026 -0.00026 2.05084 R8 2.04740 -0.00005 0.00000 -0.00034 -0.00034 2.04706 R9 2.85037 0.00036 0.00000 0.00099 0.00099 2.85136 R10 2.04710 0.00004 0.00000 -0.00009 -0.00009 2.04701 R11 2.05087 -0.00001 0.00000 -0.00046 -0.00046 2.05041 R12 2.48627 0.00078 0.00000 0.00135 0.00135 2.48762 R13 2.03509 0.00015 0.00000 0.00046 0.00046 2.03556 R14 2.03016 0.00024 0.00000 0.00066 0.00066 2.03082 R15 2.02755 0.00031 0.00000 0.00091 0.00091 2.02847 A1 2.12536 0.00011 0.00000 0.00083 0.00083 2.12619 A2 2.12657 0.00003 0.00000 0.00007 0.00007 2.12664 A3 2.03126 -0.00014 0.00000 -0.00090 -0.00090 2.03036 A4 2.18088 0.00010 0.00000 0.00105 0.00104 2.18192 A5 2.08983 0.00025 0.00000 0.00179 0.00179 2.09162 A6 2.01243 -0.00036 0.00000 -0.00286 -0.00287 2.00957 A7 1.94972 -0.00014 0.00000 0.00106 0.00106 1.95078 A8 1.89816 0.00019 0.00000 -0.00006 -0.00006 1.89810 A9 1.91432 0.00012 0.00000 -0.00300 -0.00300 1.91131 A10 1.90290 -0.00021 0.00000 0.00030 0.00030 1.90320 A11 1.92522 -0.00012 0.00000 -0.00027 -0.00027 1.92495 A12 1.87163 0.00018 0.00000 0.00204 0.00204 1.87367 A13 1.95833 -0.00019 0.00000 0.00101 0.00101 1.95934 A14 1.91375 -0.00011 0.00000 0.00149 0.00149 1.91524 A15 1.90347 -0.00014 0.00000 -0.00093 -0.00093 1.90254 A16 1.91049 0.00015 0.00000 -0.00085 -0.00085 1.90964 A17 1.90980 0.00015 0.00000 -0.00193 -0.00194 1.90786 A18 1.86568 0.00016 0.00000 0.00122 0.00122 1.86690 A19 2.17991 -0.00013 0.00000 -0.00036 -0.00036 2.17954 A20 2.01664 -0.00014 0.00000 -0.00127 -0.00128 2.01536 A21 2.08658 0.00027 0.00000 0.00157 0.00157 2.08815 A22 2.12595 0.00005 0.00000 0.00028 0.00028 2.12623 A23 2.12597 0.00008 0.00000 0.00062 0.00062 2.12658 A24 2.03126 -0.00014 0.00000 -0.00089 -0.00089 2.03037 D1 3.13410 -0.00002 0.00000 -0.00474 -0.00474 3.12935 D2 0.00293 -0.00001 0.00000 -0.00156 -0.00156 0.00137 D3 -0.00942 0.00002 0.00000 -0.00110 -0.00110 -0.01053 D4 -3.14059 0.00002 0.00000 0.00208 0.00209 -3.13850 D5 -2.07099 -0.00003 0.00000 0.00352 0.00351 -2.06747 D6 2.11107 0.00020 0.00000 0.00252 0.00252 2.11359 D7 0.06923 -0.00019 0.00000 0.00179 0.00179 0.07102 D8 1.06059 -0.00003 0.00000 0.00048 0.00048 1.06107 D9 -1.04053 0.00020 0.00000 -0.00051 -0.00051 -1.04105 D10 -3.08237 -0.00019 0.00000 -0.00125 -0.00125 -3.08362 D11 -2.04475 0.00021 0.00000 -0.05574 -0.05574 -2.10049 D12 0.08215 0.00019 0.00000 -0.05510 -0.05510 0.02705 D13 2.11957 0.00024 0.00000 -0.05332 -0.05332 2.06625 D14 0.05359 0.00022 0.00000 -0.05495 -0.05495 -0.00135 D15 2.18050 0.00020 0.00000 -0.05430 -0.05430 2.12620 D16 -2.06527 0.00025 0.00000 -0.05253 -0.05253 -2.11780 D17 2.10445 0.00024 0.00000 -0.05245 -0.05245 2.05200 D18 -2.05183 0.00022 0.00000 -0.05180 -0.05180 -2.10363 D19 -0.01442 0.00027 0.00000 -0.05002 -0.05002 -0.06444 D20 2.06501 0.00000 0.00000 -0.00156 -0.00156 2.06346 D21 -1.06471 0.00002 0.00000 0.00453 0.00453 -1.06018 D22 -0.06375 0.00016 0.00000 -0.00353 -0.00353 -0.06728 D23 3.08971 0.00019 0.00000 0.00256 0.00256 3.09227 D24 -2.10294 -0.00020 0.00000 -0.00340 -0.00340 -2.10634 D25 1.05052 -0.00018 0.00000 0.00269 0.00269 1.05321 D26 0.01301 -0.00001 0.00000 0.00368 0.00369 0.01670 D27 -3.13226 0.00005 0.00000 0.00883 0.00884 -3.12343 D28 -3.14090 -0.00004 0.00000 -0.00265 -0.00265 3.13963 D29 -0.00298 0.00002 0.00000 0.00250 0.00250 -0.00049 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.093131 0.001800 NO RMS Displacement 0.037241 0.001200 NO Predicted change in Energy= 5.136433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884177 -0.301239 0.000609 2 6 0 1.624309 -0.385427 -0.371407 3 6 0 0.604733 0.717884 -0.231459 4 6 0 -0.586486 0.295474 0.701161 5 6 0 -1.915464 0.343755 -0.011715 6 6 0 -2.701784 -0.693318 -0.209357 7 1 0 3.564135 -1.124055 -0.113176 8 1 0 1.252687 -1.299854 -0.802029 9 1 0 -2.204439 1.310804 -0.388019 10 1 0 -2.447214 -1.673949 0.149056 11 1 0 -3.631698 -0.606305 -0.738427 12 1 0 3.288150 0.594196 0.436245 13 1 0 0.215617 0.960197 -1.215155 14 1 0 1.086042 1.608509 0.153992 15 1 0 -0.417307 -0.705111 1.080108 16 1 0 -0.615463 0.958443 1.559600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316340 0.000000 3 C 2.507655 1.508779 0.000000 4 C 3.590591 2.549832 1.570736 0.000000 5 C 4.842802 3.631952 2.557274 1.508875 0.000000 6 C 5.603639 4.340062 3.595140 2.506239 1.316390 7 H 1.073459 2.091693 3.487806 4.461599 5.673691 8 H 2.074420 1.076901 2.194690 2.861330 3.655575 9 H 5.351984 4.187695 2.875328 2.198859 1.077170 10 H 5.507277 4.302148 3.896157 2.765096 2.092782 11 H 6.564744 5.273433 4.467419 3.486966 2.091933 12 H 1.074606 2.092923 2.768006 3.895154 5.228861 13 H 3.192259 2.122976 1.085258 2.181168 2.523842 14 H 2.627538 2.131092 1.083256 2.195633 3.261303 15 H 3.496888 2.525329 2.188535 1.083232 2.129946 16 H 4.032957 3.248285 2.180514 1.085028 2.129994 6 7 8 9 10 6 C 0.000000 7 H 6.281443 0.000000 8 H 4.044377 2.418309 0.000000 9 H 2.072625 6.267418 4.351857 0.000000 10 H 1.074664 6.042141 3.838460 3.042390 0.000000 11 H 1.073418 7.241479 4.933789 2.415607 1.824964 12 H 6.160666 1.824943 3.043659 5.600132 6.174250 13 H 3.500996 4.095246 2.520718 2.581424 3.986285 14 H 4.447252 3.698544 3.065995 3.348084 4.822702 15 H 2.623298 4.177478 2.585544 3.068086 2.434344 16 H 3.195349 4.960244 3.763932 2.538154 3.503489 11 12 13 14 15 11 H 0.000000 12 H 7.120769 0.000000 13 H 4.181271 3.507355 0.000000 14 H 5.287616 2.440856 1.747144 0.000000 15 H 3.694475 3.979091 2.905525 2.910426 0.000000 16 H 4.102077 4.078333 2.896544 2.300748 1.742581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891420 0.300658 -0.118610 2 6 0 1.634566 0.466974 0.235517 3 6 0 0.622033 -0.642122 0.380773 4 6 0 -0.581188 -0.466423 -0.613512 5 6 0 -1.902893 -0.345574 0.104259 6 6 0 -2.695073 0.704433 0.051184 7 1 0 3.566221 1.129690 -0.216914 8 1 0 1.260202 1.457069 0.433711 9 1 0 -2.180972 -1.192720 0.708667 10 1 0 -2.451328 1.568952 -0.538815 11 1 0 -3.619209 0.744774 0.595768 12 1 0 3.297942 -0.672086 -0.326666 13 1 0 0.244168 -0.638549 1.398118 14 1 0 1.106328 -1.597550 0.219343 15 1 0 -0.423173 0.412001 -1.227349 16 1 0 -0.613373 -1.319258 -1.283528 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0243597 1.5000358 1.4239041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7463933124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005413 0.000204 0.000115 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722454. 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) = -231.686901974 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469150 -0.000053862 0.000044185 2 6 0.000110485 -0.000714274 0.000487573 3 6 -0.000028183 0.000268743 -0.000171561 4 6 0.000002910 -0.000146162 0.000287654 5 6 0.000115112 -0.000109874 -0.001010013 6 6 0.000298891 0.000182964 -0.000104948 7 1 -0.000022380 0.000114268 -0.000184057 8 1 0.000111893 -0.000024654 -0.000061110 9 1 -0.000090465 -0.000039843 0.000064369 10 1 -0.000001091 0.000021418 -0.000005881 11 1 -0.000083792 0.000062038 0.000280504 12 1 -0.000006703 0.000009759 -0.000010124 13 1 -0.000469693 0.000049672 0.000168923 14 1 -0.000303820 0.000076678 0.000391564 15 1 0.000487601 -0.000014836 -0.000099718 16 1 0.000348385 0.000317967 -0.000077361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010013 RMS 0.000270760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285866 RMS 0.000270066 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00345 0.00710 0.00712 0.01658 0.01692 Eigenvalues --- 0.02968 0.02968 0.02970 0.03021 0.04098 Eigenvalues --- 0.04153 0.05266 0.05394 0.09294 0.09787 Eigenvalues --- 0.12749 0.12804 0.15914 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.21943 0.21988 Eigenvalues --- 0.21996 0.22009 0.28091 0.31870 0.31944 Eigenvalues --- 0.33714 0.33732 0.33905 0.33923 0.34598 Eigenvalues --- 0.34631 0.34986 0.35029 0.35180 0.35274 Eigenvalues --- 0.58686 0.588371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D13 D14 D12 D17 1 0.34138 0.33713 0.33448 0.33403 0.33287 D16 D19 D15 D18 D27 1 0.33023 0.32863 0.32713 0.32552 0.03092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN 0.00454 0.00013 -0.00345 2 R2 NaN 0.00131 0.00002 0.00710 3 R3 NaN 0.00065 0.00003 0.00712 4 R4 NaN -0.00260 0.00000 0.01658 5 R5 NaN 0.00053 0.00028 0.01692 6 R6 NaN 0.00011 0.00001 0.02968 7 R7 NaN 0.00170 0.00000 0.02968 8 R8 NaN 0.00009 0.00005 0.02970 9 R9 NaN -0.00201 -0.00040 0.03021 10 R10 NaN 0.00047 0.00004 0.04098 11 R11 NaN 0.00057 0.00005 0.04153 12 R12 NaN 0.00387 0.00020 0.05266 13 R13 NaN 0.00064 0.00005 0.05394 14 R14 NaN 0.00081 -0.00002 0.09294 15 R15 NaN 0.00102 -0.00118 0.09787 16 A1 NaN 0.00012 -0.00007 0.12749 17 A2 NaN 0.00065 0.00000 0.12804 18 A3 NaN -0.00080 -0.00019 0.15914 19 A4 NaN 0.00201 0.00001 0.15999 20 A5 NaN 0.00051 0.00000 0.16000 21 A6 NaN -0.00271 0.00000 0.16000 22 A7 NaN 0.00272 0.00005 0.16000 23 A8 NaN -0.00751 0.00001 0.16002 24 A9 NaN 0.00049 -0.00031 0.21943 25 A10 NaN 0.00115 -0.00061 0.21988 26 A11 NaN 0.00857 0.00003 0.21996 27 A12 NaN -0.00600 -0.00063 0.22009 28 A13 NaN 0.00310 -0.00134 0.28091 29 A14 NaN -0.00117 0.00037 0.31870 30 A15 NaN 0.00923 -0.00007 0.31944 31 A16 NaN -0.00677 -0.00006 0.33714 32 A17 NaN -0.00327 0.00015 0.33732 33 A18 NaN -0.00129 0.00006 0.33905 34 A19 NaN 0.00210 0.00014 0.33923 35 A20 NaN -0.00300 -0.00003 0.34598 36 A21 NaN 0.00054 0.00004 0.34631 37 A22 NaN 0.00040 0.00002 0.34986 38 A23 NaN -0.00016 0.00005 0.35029 39 A24 NaN -0.00027 0.00001 0.35180 40 D1 NaN -0.02389 -0.00003 0.35274 41 D2 NaN -0.00696 -0.00012 0.58686 42 D3 NaN -0.00553 -0.00060 0.58837 43 D4 NaN 0.01141 0.000001000.00000 44 D5 NaN -0.01184 0.000001000.00000 45 D6 NaN -0.01000 0.000001000.00000 46 D7 NaN 0.00122 0.000001000.00000 47 D8 NaN -0.02804 0.000001000.00000 48 D9 NaN -0.02621 0.000001000.00000 49 D10 NaN -0.01498 0.000001000.00000 50 D11 NaN 0.34138 0.000001000.00000 51 D12 NaN 0.33403 0.000001000.00000 52 D13 NaN 0.33713 0.000001000.00000 53 D14 NaN 0.33448 0.000001000.00000 54 D15 NaN 0.32713 0.000001000.00000 55 D16 NaN 0.33023 0.000001000.00000 56 D17 NaN 0.33287 0.000001000.00000 57 D18 NaN 0.32552 0.000001000.00000 58 D19 NaN 0.32863 0.000001000.00000 59 D20 NaN -0.01973 0.000001000.00000 60 D21 NaN 0.00302 0.000001000.00000 61 D22 NaN -0.01556 0.000001000.00000 62 D23 NaN 0.00718 0.000001000.00000 63 D24 NaN -0.00828 0.000001000.00000 64 D25 NaN 0.01447 0.000001000.00000 65 D26 NaN 0.00348 0.000001000.00000 66 D27 NaN 0.03092 0.000001000.00000 67 D28 NaN -0.02018 0.000001000.00000 68 D29 NaN 0.00726 0.000001000.00000 RFO step: Lambda0=4.681303926D-06 Lambda=-3.71058048D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00866637 RMS(Int)= 0.00002868 Iteration 2 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48752 -0.00051 0.00000 -0.00107 -0.00107 2.48645 R2 2.02854 -0.00008 0.00000 -0.00034 -0.00034 2.02821 R3 2.03071 0.00000 0.00000 -0.00008 -0.00008 2.03063 R4 2.85118 0.00028 0.00000 0.00088 0.00088 2.85206 R5 2.03505 0.00001 0.00000 -0.00006 -0.00006 2.03499 R6 2.96826 -0.00129 0.00000 -0.00422 -0.00422 2.96404 R7 2.05084 0.00003 0.00000 -0.00004 -0.00004 2.05080 R8 2.04706 0.00007 0.00000 0.00014 0.00014 2.04720 R9 2.85136 0.00016 0.00000 0.00054 0.00054 2.85191 R10 2.04701 0.00005 0.00000 0.00008 0.00008 2.04709 R11 2.05041 0.00012 0.00000 0.00028 0.00028 2.05068 R12 2.48762 -0.00036 0.00000 -0.00080 -0.00080 2.48681 R13 2.03556 -0.00003 0.00000 -0.00017 -0.00017 2.03538 R14 2.03082 -0.00002 0.00000 -0.00015 -0.00015 2.03067 R15 2.02847 -0.00006 0.00000 -0.00026 -0.00026 2.02820 A1 2.12619 -0.00003 0.00000 -0.00018 -0.00019 2.12600 A2 2.12664 0.00000 0.00000 0.00001 0.00000 2.12664 A3 2.03036 0.00003 0.00000 0.00018 0.00018 2.03054 A4 2.18192 -0.00021 0.00000 -0.00098 -0.00098 2.18094 A5 2.09162 0.00000 0.00000 -0.00014 -0.00015 2.09147 A6 2.00957 0.00021 0.00000 0.00119 0.00118 2.01075 A7 1.95078 -0.00055 0.00000 -0.00291 -0.00291 1.94787 A8 1.89810 0.00040 0.00000 0.00289 0.00288 1.90098 A9 1.91131 0.00048 0.00000 0.00369 0.00368 1.91499 A10 1.90320 -0.00018 0.00000 -0.00279 -0.00279 1.90041 A11 1.92495 -0.00021 0.00000 -0.00292 -0.00292 1.92203 A12 1.87367 0.00008 0.00000 0.00231 0.00230 1.87596 A13 1.95934 -0.00060 0.00000 -0.00312 -0.00311 1.95622 A14 1.91524 -0.00017 0.00000 -0.00262 -0.00262 1.91262 A15 1.90254 -0.00016 0.00000 -0.00268 -0.00268 1.89986 A16 1.90964 0.00044 0.00000 0.00323 0.00322 1.91286 A17 1.90786 0.00044 0.00000 0.00340 0.00339 1.91125 A18 1.86690 0.00007 0.00000 0.00204 0.00203 1.86892 A19 2.17954 -0.00014 0.00000 -0.00065 -0.00067 2.17888 A20 2.01536 0.00014 0.00000 0.00087 0.00085 2.01621 A21 2.08815 0.00000 0.00000 -0.00007 -0.00008 2.08807 A22 2.12623 0.00000 0.00000 0.00000 -0.00001 2.12622 A23 2.12658 -0.00001 0.00000 -0.00006 -0.00007 2.12651 A24 2.03037 0.00001 0.00000 0.00007 0.00006 2.03043 D1 3.12935 0.00023 0.00000 0.00925 0.00925 3.13860 D2 0.00137 0.00012 0.00000 0.00243 0.00243 0.00380 D3 -0.01053 0.00005 0.00000 0.00300 0.00300 -0.00753 D4 -3.13850 -0.00007 0.00000 -0.00382 -0.00382 3.14086 D5 -2.06747 -0.00004 0.00000 -0.00120 -0.00120 -2.06867 D6 2.11359 0.00025 0.00000 0.00219 0.00220 2.11579 D7 0.07102 -0.00034 0.00000 -0.00430 -0.00431 0.06671 D8 1.06107 0.00006 0.00000 0.00533 0.00533 1.06640 D9 -1.04105 0.00036 0.00000 0.00872 0.00873 -1.03232 D10 -3.08362 -0.00023 0.00000 0.00223 0.00222 -3.08139 D11 -2.10049 0.00009 0.00000 -0.01135 -0.01135 -2.11184 D12 0.02705 0.00013 0.00000 -0.01119 -0.01119 0.01586 D13 2.06625 0.00003 0.00000 -0.01177 -0.01177 2.05448 D14 -0.00135 0.00013 0.00000 -0.01144 -0.01144 -0.01279 D15 2.12620 0.00017 0.00000 -0.01128 -0.01128 2.11491 D16 -2.11780 0.00006 0.00000 -0.01186 -0.01186 -2.12965 D17 2.05200 -0.00001 0.00000 -0.01201 -0.01201 2.04000 D18 -2.10363 0.00003 0.00000 -0.01185 -0.01185 -2.11548 D19 -0.06444 -0.00007 0.00000 -0.01242 -0.01242 -0.07686 D20 2.06346 0.00008 0.00000 0.00609 0.00609 2.06955 D21 -1.06018 -0.00009 0.00000 -0.00365 -0.00366 -1.06383 D22 -0.06728 0.00038 0.00000 0.00925 0.00926 -0.05802 D23 3.09227 0.00021 0.00000 -0.00050 -0.00049 3.09178 D24 -2.10634 -0.00021 0.00000 0.00301 0.00300 -2.10334 D25 1.05321 -0.00037 0.00000 -0.00674 -0.00675 1.04646 D26 0.01670 -0.00009 0.00000 -0.00456 -0.00456 0.01214 D27 -3.12343 -0.00034 0.00000 -0.01343 -0.01343 -3.13685 D28 3.13963 0.00009 0.00000 0.00557 0.00557 -3.13798 D29 -0.00049 -0.00017 0.00000 -0.00330 -0.00330 -0.00379 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.021999 0.001800 NO RMS Displacement 0.008673 0.001200 NO Predicted change in Energy=-1.624916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885026 -0.297098 0.005417 2 6 0 1.626300 -0.388383 -0.366787 3 6 0 0.603316 0.713358 -0.234511 4 6 0 -0.584351 0.289724 0.698325 5 6 0 -1.913331 0.344857 -0.014659 6 6 0 -2.704585 -0.688165 -0.210996 7 1 0 3.569873 -1.115390 -0.109978 8 1 0 1.260064 -1.305044 -0.797196 9 1 0 -2.202033 1.314656 -0.383766 10 1 0 -2.452898 -1.670403 0.144809 11 1 0 -3.639718 -0.594663 -0.729369 12 1 0 3.284717 0.601832 0.437693 13 1 0 0.210487 0.948724 -1.218395 14 1 0 1.077684 1.608514 0.149251 15 1 0 -0.413387 -0.712865 1.071247 16 1 0 -0.607168 0.950349 1.558940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315773 0.000000 3 C 2.506947 1.509247 0.000000 4 C 3.586231 2.545834 1.568503 0.000000 5 C 4.841151 3.631890 2.552967 1.509163 0.000000 6 C 5.607452 4.344043 3.592635 2.505698 1.315966 7 H 1.073282 2.090924 3.487160 4.459290 5.675116 8 H 2.073800 1.076870 2.195878 2.860373 3.661281 9 H 5.350456 4.190080 2.872947 2.199614 1.077079 10 H 5.513513 4.306410 3.894438 2.764045 2.092328 11 H 6.572726 5.282515 4.467565 3.486505 2.091391 12 H 1.074564 2.092381 2.766624 3.890376 5.224018 13 H 3.194205 2.125469 1.085237 2.177123 2.514805 14 H 2.630309 2.134215 1.083330 2.191587 3.251134 15 H 3.491187 2.516656 2.184675 1.083275 2.132557 16 H 4.020569 3.238674 2.176673 1.085175 2.132814 6 7 8 9 10 6 C 0.000000 7 H 6.289797 0.000000 8 H 4.054948 2.417324 0.000000 9 H 2.072124 6.268571 4.361177 0.000000 10 H 1.074586 6.053654 3.847980 3.041858 0.000000 11 H 1.073278 7.254860 4.951474 2.414928 1.824813 12 H 6.160895 1.824858 3.043082 5.593509 6.178111 13 H 3.491691 4.095684 2.521605 2.578909 3.976403 14 H 4.439603 3.701061 3.068851 3.335717 4.818333 15 H 2.625708 4.174168 2.577245 3.070368 2.436139 16 H 3.196335 4.949772 3.758288 2.539768 3.503545 11 12 13 14 15 11 H 0.000000 12 H 7.123301 0.000000 13 H 4.176754 3.509109 0.000000 14 H 5.280137 2.442867 1.748660 0.000000 15 H 3.696674 3.975650 2.896992 2.908982 0.000000 16 H 4.101192 4.065148 2.895195 2.293280 1.744041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892105 0.295447 -0.117599 2 6 0 1.635923 0.467364 0.234127 3 6 0 0.619795 -0.638889 0.380810 4 6 0 -0.578663 -0.457979 -0.614766 5 6 0 -1.901186 -0.346548 0.103627 6 6 0 -2.698155 0.699444 0.053551 7 1 0 3.572008 1.120845 -0.209159 8 1 0 1.266744 1.458824 0.435032 9 1 0 -2.179818 -1.200489 0.697973 10 1 0 -2.456515 1.568476 -0.530510 11 1 0 -3.628212 0.728765 0.588397 12 1 0 3.294594 -0.679086 -0.324910 13 1 0 0.236932 -0.632597 1.396248 14 1 0 1.097337 -1.597719 0.218941 15 1 0 -0.418030 0.426290 -1.219539 16 1 0 -0.603959 -1.306341 -1.290967 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1030326 1.4991244 1.4241335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8249450978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001753 0.000215 0.000005 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722454. 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) = -231.686904661 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292002 0.000083972 -0.000091431 2 6 -0.000088032 0.000312883 -0.000465856 3 6 0.000161073 -0.000081163 -0.000026512 4 6 -0.000136716 -0.000052855 -0.000085438 5 6 -0.000070319 0.000104664 0.000634160 6 6 -0.000254200 -0.000095783 0.000244784 7 1 0.000022901 -0.000101233 0.000177427 8 1 -0.000090119 0.000008309 0.000063922 9 1 0.000108962 0.000013373 -0.000099423 10 1 0.000040524 -0.000049206 -0.000075609 11 1 0.000058650 -0.000061794 -0.000240356 12 1 0.000010118 -0.000004273 0.000049260 13 1 0.000186229 0.000026540 -0.000013082 14 1 0.000176917 -0.000099663 -0.000098841 15 1 -0.000165153 0.000038477 0.000063534 16 1 -0.000252838 -0.000042247 -0.000036540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634160 RMS 0.000169396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788342 RMS 0.000158152 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01076 0.00684 0.00709 0.01656 0.01864 Eigenvalues --- 0.02967 0.02968 0.02975 0.03431 0.04130 Eigenvalues --- 0.04178 0.05122 0.05424 0.09252 0.10527 Eigenvalues --- 0.12729 0.12782 0.15828 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.21938 0.21988 Eigenvalues --- 0.22000 0.22236 0.28990 0.31805 0.31947 Eigenvalues --- 0.33713 0.33756 0.33905 0.33953 0.34598 Eigenvalues --- 0.34654 0.34986 0.35053 0.35180 0.35419 Eigenvalues --- 0.58688 0.590541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D12 D17 D13 D14 1 0.34957 0.33858 0.33598 0.33389 0.33298 D18 D15 D19 D16 D5 1 0.32500 0.32199 0.32030 0.31730 -0.04636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN -0.00565 -0.00002 -0.01076 2 R2 NaN -0.00303 0.00002 0.00684 3 R3 NaN -0.00151 0.00001 0.00709 4 R4 NaN 0.00235 -0.00001 0.01656 5 R5 NaN -0.00078 -0.00014 0.01864 6 R6 NaN -0.03515 0.00000 0.02967 7 R7 NaN 0.00245 -0.00001 0.02968 8 R8 NaN 0.00023 -0.00004 0.02975 9 R9 NaN 0.00457 0.00036 0.03431 10 R10 NaN 0.00058 -0.00006 0.04130 11 R11 NaN 0.00108 -0.00008 0.04178 12 R12 NaN -0.00418 -0.00008 0.05122 13 R13 NaN -0.00140 0.00002 0.05424 14 R14 NaN -0.00174 0.00005 0.09252 15 R15 NaN -0.00276 0.00044 0.10527 16 A1 NaN -0.00268 0.00002 0.12729 17 A2 NaN 0.00125 0.00005 0.12782 18 A3 NaN 0.00129 0.00015 0.15828 19 A4 NaN -0.00300 0.00001 0.16000 20 A5 NaN -0.00128 0.00000 0.16000 21 A6 NaN 0.00438 0.00000 0.16000 22 A7 NaN -0.01985 0.00004 0.16002 23 A8 NaN 0.00057 0.00001 0.16003 24 A9 NaN 0.01879 0.00007 0.21938 25 A10 NaN -0.00736 0.00002 0.21988 26 A11 NaN 0.00456 -0.00002 0.22000 27 A12 NaN 0.00390 0.00047 0.22236 28 A13 NaN -0.02000 0.00087 0.28990 29 A14 NaN -0.01082 -0.00028 0.31805 30 A15 NaN 0.00200 -0.00002 0.31947 31 A16 NaN 0.00788 -0.00002 0.33713 32 A17 NaN 0.02165 -0.00012 0.33756 33 A18 NaN 0.00020 -0.00003 0.33905 34 A19 NaN -0.00116 -0.00016 0.33953 35 A20 NaN 0.00294 0.00002 0.34598 36 A21 NaN -0.00175 -0.00006 0.34654 37 A22 NaN 0.00057 -0.00001 0.34986 38 A23 NaN -0.00184 -0.00005 0.35053 39 A24 NaN 0.00093 -0.00001 0.35180 40 D1 NaN 0.03475 0.00000 0.35419 41 D2 NaN 0.01781 -0.00006 0.58688 42 D3 NaN -0.00297 0.00043 0.59054 43 D4 NaN -0.01991 0.000001000.00000 44 D5 NaN -0.04636 0.000001000.00000 45 D6 NaN -0.02511 0.000001000.00000 46 D7 NaN -0.04089 0.000001000.00000 47 D8 NaN -0.03014 0.000001000.00000 48 D9 NaN -0.00889 0.000001000.00000 49 D10 NaN -0.02468 0.000001000.00000 50 D11 NaN 0.34957 0.000001000.00000 51 D12 NaN 0.33858 0.000001000.00000 52 D13 NaN 0.33389 0.000001000.00000 53 D14 NaN 0.33298 0.000001000.00000 54 D15 NaN 0.32199 0.000001000.00000 55 D16 NaN 0.31730 0.000001000.00000 56 D17 NaN 0.33598 0.000001000.00000 57 D18 NaN 0.32500 0.000001000.00000 58 D19 NaN 0.32030 0.000001000.00000 59 D20 NaN -0.00942 0.000001000.00000 60 D21 NaN -0.01347 0.000001000.00000 61 D22 NaN 0.01225 0.000001000.00000 62 D23 NaN 0.00820 0.000001000.00000 63 D24 NaN -0.00518 0.000001000.00000 64 D25 NaN -0.00923 0.000001000.00000 65 D26 NaN 0.02694 0.000001000.00000 66 D27 NaN -0.03189 0.000001000.00000 67 D28 NaN 0.03117 0.000001000.00000 68 D29 NaN -0.02767 0.000001000.00000 RFO step: Lambda0=3.309264335D-08 Lambda=-1.17180223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185831 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48645 0.00035 0.00000 0.00048 0.00048 2.48693 R2 2.02821 0.00007 0.00000 0.00019 0.00019 2.02839 R3 2.03063 0.00002 0.00000 0.00007 0.00007 2.03070 R4 2.85206 -0.00010 0.00000 -0.00020 -0.00020 2.85186 R5 2.03499 0.00000 0.00000 0.00002 0.00002 2.03501 R6 2.96404 0.00079 0.00000 0.00197 0.00197 2.96601 R7 2.05080 -0.00005 0.00000 -0.00008 -0.00008 2.05072 R8 2.04720 -0.00004 0.00000 -0.00006 -0.00006 2.04713 R9 2.85191 -0.00012 0.00000 -0.00028 -0.00028 2.85163 R10 2.04709 -0.00004 0.00000 -0.00006 -0.00006 2.04703 R11 2.05068 -0.00005 0.00000 -0.00008 -0.00008 2.05061 R12 2.48681 0.00027 0.00000 0.00038 0.00038 2.48719 R13 2.03538 0.00002 0.00000 0.00006 0.00006 2.03545 R14 2.03067 0.00003 0.00000 0.00009 0.00009 2.03076 R15 2.02820 0.00006 0.00000 0.00016 0.00016 2.02836 A1 2.12600 0.00003 0.00000 0.00016 0.00016 2.12615 A2 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A3 2.03054 -0.00003 0.00000 -0.00014 -0.00015 2.03039 A4 2.18094 0.00008 0.00000 0.00026 0.00026 2.18120 A5 2.09147 0.00004 0.00000 0.00021 0.00021 2.09168 A6 2.01075 -0.00012 0.00000 -0.00050 -0.00050 2.01025 A7 1.94787 0.00030 0.00000 0.00109 0.00109 1.94895 A8 1.90098 -0.00019 0.00000 -0.00078 -0.00078 1.90019 A9 1.91499 -0.00022 0.00000 -0.00117 -0.00117 1.91382 A10 1.90041 0.00005 0.00000 0.00072 0.00072 1.90113 A11 1.92203 0.00005 0.00000 0.00054 0.00054 1.92257 A12 1.87596 -0.00001 0.00000 -0.00044 -0.00044 1.87552 A13 1.95622 0.00035 0.00000 0.00122 0.00122 1.95744 A14 1.91262 0.00003 0.00000 0.00072 0.00072 1.91334 A15 1.89986 0.00006 0.00000 0.00064 0.00064 1.90050 A16 1.91286 -0.00021 0.00000 -0.00093 -0.00093 1.91193 A17 1.91125 -0.00026 0.00000 -0.00149 -0.00149 1.90976 A18 1.86892 0.00001 0.00000 -0.00021 -0.00022 1.86871 A19 2.17888 0.00005 0.00000 0.00015 0.00015 2.17902 A20 2.01621 -0.00009 0.00000 -0.00038 -0.00038 2.01583 A21 2.08807 0.00004 0.00000 0.00019 0.00019 2.08826 A22 2.12622 0.00000 0.00000 0.00002 0.00002 2.12623 A23 2.12651 0.00002 0.00000 0.00011 0.00010 2.12662 A24 2.03043 -0.00002 0.00000 -0.00009 -0.00010 2.03033 D1 3.13860 -0.00022 0.00000 -0.00577 -0.00577 3.13283 D2 0.00380 -0.00011 0.00000 -0.00150 -0.00150 0.00230 D3 -0.00753 -0.00002 0.00000 -0.00117 -0.00117 -0.00870 D4 3.14086 0.00010 0.00000 0.00309 0.00310 -3.13923 D5 -2.06867 0.00006 0.00000 0.00320 0.00320 -2.06547 D6 2.11579 -0.00007 0.00000 0.00214 0.00214 2.11793 D7 0.06671 0.00018 0.00000 0.00380 0.00380 0.07052 D8 1.06640 -0.00005 0.00000 -0.00089 -0.00089 1.06552 D9 -1.03232 -0.00018 0.00000 -0.00194 -0.00194 -1.03426 D10 -3.08139 0.00007 0.00000 -0.00028 -0.00028 -3.08168 D11 -2.11184 0.00000 0.00000 0.00058 0.00058 -2.11126 D12 0.01586 -0.00001 0.00000 0.00072 0.00072 0.01658 D13 2.05448 0.00006 0.00000 0.00123 0.00123 2.05571 D14 -0.01279 -0.00001 0.00000 0.00076 0.00076 -0.01203 D15 2.11491 -0.00002 0.00000 0.00090 0.00090 2.11581 D16 -2.12965 0.00005 0.00000 0.00141 0.00141 -2.12824 D17 2.04000 0.00004 0.00000 0.00096 0.00096 2.04096 D18 -2.11548 0.00004 0.00000 0.00110 0.00110 -2.11438 D19 -0.07686 0.00010 0.00000 0.00161 0.00161 -0.07526 D20 2.06955 -0.00006 0.00000 -0.00172 -0.00172 2.06783 D21 -1.06383 0.00008 0.00000 0.00315 0.00315 -1.06068 D22 -0.05802 -0.00019 0.00000 -0.00280 -0.00280 -0.06082 D23 3.09178 -0.00005 0.00000 0.00207 0.00207 3.09385 D24 -2.10334 0.00006 0.00000 -0.00114 -0.00114 -2.10448 D25 1.04646 0.00020 0.00000 0.00374 0.00373 1.05020 D26 0.01214 -0.00001 0.00000 0.00033 0.00034 0.01247 D27 -3.13685 0.00029 0.00000 0.00714 0.00714 -3.12971 D28 -3.13798 -0.00015 0.00000 -0.00472 -0.00472 3.14048 D29 -0.00379 0.00014 0.00000 0.00208 0.00208 -0.00171 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.005251 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-5.842308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885263 -0.297320 0.004640 2 6 0 1.626765 -0.387232 -0.369565 3 6 0 0.603590 0.713948 -0.235313 4 6 0 -0.584568 0.290268 0.698629 5 6 0 -1.914531 0.345014 -0.012235 6 6 0 -2.705291 -0.688581 -0.208892 7 1 0 3.569014 -1.117096 -0.107604 8 1 0 1.259745 -1.303702 -0.799746 9 1 0 -2.202252 1.314279 -0.383598 10 1 0 -2.452375 -1.671087 0.145446 11 1 0 -3.638338 -0.596505 -0.731434 12 1 0 3.284813 0.600558 0.439319 13 1 0 0.211053 0.950229 -1.219045 14 1 0 1.079226 1.608460 0.148288 15 1 0 -0.414222 -0.712215 1.072028 16 1 0 -0.607898 0.950985 1.559109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316028 0.000000 3 C 2.507244 1.509142 0.000000 4 C 3.587005 2.547556 1.569545 0.000000 5 C 4.842613 3.633820 2.554762 1.509015 0.000000 6 C 5.608295 4.345496 3.593950 2.505835 1.316166 7 H 1.073380 2.091328 3.487516 4.459027 5.675924 8 H 2.074162 1.076883 2.195458 2.861356 3.662576 9 H 5.350775 4.190073 2.873176 2.199254 1.077111 10 H 5.513388 4.307309 3.895163 2.764350 2.092559 11 H 6.571810 5.281672 4.467368 3.486684 2.091702 12 H 1.074603 2.092640 2.767117 3.890453 5.225167 13 H 3.194555 2.124773 1.085193 2.178540 2.518091 14 H 2.629526 2.133251 1.083296 2.192878 3.253405 15 H 3.492571 2.519808 2.186097 1.083243 2.131733 16 H 4.022041 3.241038 2.178036 1.085134 2.131575 6 7 8 9 10 6 C 0.000000 7 H 6.289736 0.000000 8 H 4.055736 2.417975 0.000000 9 H 2.072442 6.268594 4.360324 0.000000 10 H 1.074635 6.052113 3.848142 3.042179 0.000000 11 H 1.073362 7.253006 4.949345 2.415456 1.824871 12 H 6.161444 1.824892 3.043416 5.594146 6.177544 13 H 3.494448 4.096954 2.521066 2.579641 3.978314 14 H 4.441457 3.700430 3.067905 3.337296 4.819506 15 H 2.624941 4.173922 2.579837 3.069622 2.435582 16 H 3.195788 4.949897 3.759774 2.539303 3.503684 11 12 13 14 15 11 H 0.000000 12 H 7.122755 0.000000 13 H 4.177076 3.510048 0.000000 14 H 5.281211 2.442371 1.748311 0.000000 15 H 3.696051 3.975745 2.898914 2.910191 0.000000 16 H 4.101814 4.065701 2.896346 2.295447 1.743844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892422 0.295868 -0.118556 2 6 0 1.636698 0.467092 0.236083 3 6 0 0.620378 -0.639000 0.381553 4 6 0 -0.579116 -0.458504 -0.614493 5 6 0 -1.902244 -0.346956 0.102455 6 6 0 -2.698692 0.699701 0.052715 7 1 0 3.571185 1.121881 -0.214103 8 1 0 1.266898 1.458379 0.436769 9 1 0 -2.179600 -1.199665 0.699222 10 1 0 -2.456084 1.569190 -0.530354 11 1 0 -3.626342 0.731607 0.591743 12 1 0 3.294575 -0.678299 -0.328423 13 1 0 0.238367 -0.633351 1.397269 14 1 0 1.099044 -1.597227 0.219656 15 1 0 -0.419387 0.425380 -1.220011 16 1 0 -0.605338 -1.307095 -1.290305 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0917306 1.4984038 1.4235083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7829200581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000051 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722454. 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) = -231.686909742 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055833 -0.000032362 0.000086257 2 6 -0.000023250 -0.000043245 0.000030596 3 6 0.000005914 0.000032499 -0.000053842 4 6 -0.000005295 -0.000035347 0.000033851 5 6 0.000007613 -0.000060071 -0.000059574 6 6 0.000076136 -0.000005877 -0.000122756 7 1 0.000002537 0.000019594 -0.000036838 8 1 0.000014781 0.000010589 -0.000024620 9 1 -0.000014750 -0.000000226 0.000019960 10 1 -0.000027529 0.000017467 0.000050381 11 1 -0.000019016 0.000011603 0.000052822 12 1 0.000006528 0.000010174 -0.000040005 13 1 -0.000024191 0.000053799 0.000017836 14 1 0.000024237 -0.000028763 0.000023550 15 1 0.000030368 0.000025188 0.000038600 16 1 0.000001750 0.000024977 -0.000016219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122756 RMS 0.000038492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071686 RMS 0.000025314 Search for a saddle point. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00575 0.00588 0.00700 0.01653 0.01716 Eigenvalues --- 0.02965 0.02969 0.02999 0.04062 0.04163 Eigenvalues --- 0.04290 0.05005 0.05435 0.09273 0.10790 Eigenvalues --- 0.12743 0.12811 0.15733 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.21940 0.21993 Eigenvalues --- 0.22000 0.22560 0.28971 0.31814 0.31955 Eigenvalues --- 0.33712 0.33757 0.33902 0.33942 0.34598 Eigenvalues --- 0.34659 0.34986 0.35059 0.35180 0.35574 Eigenvalues --- 0.58690 0.593611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D12 D13 D17 D14 1 0.34730 0.33847 0.33558 0.33217 0.33216 D18 D15 D19 D16 D8 1 0.32335 0.32334 0.32045 0.32044 -0.05432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN -0.00402 0.00009 -0.00575 2 R2 NaN -0.00242 0.00002 0.00588 3 R3 NaN -0.00116 -0.00001 0.00700 4 R4 NaN 0.00135 0.00000 0.01653 5 R5 NaN -0.00040 0.00000 0.01716 6 R6 NaN -0.03125 -0.00001 0.02965 7 R7 NaN 0.00254 0.00000 0.02969 8 R8 NaN 0.00080 0.00002 0.02999 9 R9 NaN 0.00304 0.00005 0.04062 10 R10 NaN 0.00109 -0.00001 0.04163 11 R11 NaN 0.00115 -0.00010 0.04290 12 R12 NaN -0.00301 0.00002 0.05005 13 R13 NaN -0.00099 -0.00002 0.05435 14 R14 NaN -0.00134 -0.00001 0.09273 15 R15 NaN -0.00224 -0.00003 0.10790 16 A1 NaN -0.00254 0.00001 0.12743 17 A2 NaN 0.00121 -0.00003 0.12811 18 A3 NaN 0.00133 -0.00001 0.15733 19 A4 NaN -0.00117 0.00000 0.15999 20 A5 NaN -0.00230 0.00000 0.16000 21 A6 NaN 0.00325 0.00000 0.16000 22 A7 NaN -0.01058 0.00000 0.16002 23 A8 NaN -0.00447 0.00000 0.16005 24 A9 NaN 0.01419 -0.00002 0.21940 25 A10 NaN -0.00441 0.00001 0.21993 26 A11 NaN 0.00610 0.00000 0.22000 27 A12 NaN -0.00075 -0.00011 0.22560 28 A13 NaN -0.01303 -0.00006 0.28971 29 A14 NaN -0.00762 0.00001 0.31814 30 A15 NaN 0.00565 0.00001 0.31955 31 A16 NaN 0.00416 0.00000 0.33712 32 A17 NaN 0.01294 0.00001 0.33757 33 A18 NaN -0.00153 0.00000 0.33902 34 A19 NaN -0.00061 0.00000 0.33942 35 A20 NaN 0.00217 0.00000 0.34598 36 A21 NaN -0.00208 0.00000 0.34659 37 A22 NaN 0.00061 0.00000 0.34986 38 A23 NaN -0.00179 0.00000 0.35059 39 A24 NaN 0.00119 0.00000 0.35180 40 D1 NaN -0.01829 -0.00001 0.35574 41 D2 NaN 0.00742 0.00001 0.58690 42 D3 NaN -0.00453 -0.00006 0.59361 43 D4 NaN 0.02118 0.000001000.00000 44 D5 NaN -0.02965 0.000001000.00000 45 D6 NaN -0.01457 0.000001000.00000 46 D7 NaN -0.01915 0.000001000.00000 47 D8 NaN -0.05432 0.000001000.00000 48 D9 NaN -0.03923 0.000001000.00000 49 D10 NaN -0.04382 0.000001000.00000 50 D11 NaN 0.34730 0.000001000.00000 51 D12 NaN 0.33847 0.000001000.00000 52 D13 NaN 0.33558 0.000001000.00000 53 D14 NaN 0.33216 0.000001000.00000 54 D15 NaN 0.32334 0.000001000.00000 55 D16 NaN 0.32044 0.000001000.00000 56 D17 NaN 0.33217 0.000001000.00000 57 D18 NaN 0.32335 0.000001000.00000 58 D19 NaN 0.32045 0.000001000.00000 59 D20 NaN -0.03550 0.000001000.00000 60 D21 NaN 0.01153 0.000001000.00000 61 D22 NaN -0.01996 0.000001000.00000 62 D23 NaN 0.02706 0.000001000.00000 63 D24 NaN -0.02801 0.000001000.00000 64 D25 NaN 0.01901 0.000001000.00000 65 D26 NaN 0.02239 0.000001000.00000 66 D27 NaN 0.03783 0.000001000.00000 67 D28 NaN -0.02642 0.000001000.00000 68 D29 NaN -0.01098 0.000001000.00000 RFO step: Lambda0=1.356388625D-06 Lambda=-4.85389586D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00375362 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48693 -0.00004 0.00000 0.00003 0.00003 2.48696 R2 2.02839 -0.00001 0.00000 0.00003 0.00003 2.02842 R3 2.03070 -0.00001 0.00000 0.00001 0.00001 2.03072 R4 2.85186 -0.00001 0.00000 -0.00005 -0.00005 2.85181 R5 2.03501 0.00000 0.00000 0.00000 0.00000 2.03501 R6 2.96601 -0.00003 0.00000 0.00049 0.00049 2.96650 R7 2.05072 0.00000 0.00000 -0.00004 -0.00004 2.05068 R8 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 R9 2.85163 0.00001 0.00000 -0.00004 -0.00004 2.85159 R10 2.04703 -0.00001 0.00000 -0.00003 -0.00003 2.04700 R11 2.05061 0.00000 0.00000 -0.00002 -0.00002 2.05059 R12 2.48719 -0.00003 0.00000 0.00002 0.00002 2.48722 R13 2.03545 0.00000 0.00000 0.00001 0.00001 2.03546 R14 2.03076 -0.00001 0.00000 0.00001 0.00001 2.03078 R15 2.02836 -0.00001 0.00000 0.00003 0.00003 2.02839 A1 2.12615 0.00000 0.00000 0.00005 0.00005 2.12620 A2 2.12664 0.00000 0.00000 -0.00002 -0.00002 2.12662 A3 2.03039 0.00000 0.00000 -0.00002 -0.00002 2.03037 A4 2.18120 -0.00002 0.00000 -0.00003 -0.00003 2.18117 A5 2.09168 0.00000 0.00000 0.00006 0.00006 2.09174 A6 2.01025 0.00002 0.00000 -0.00002 -0.00002 2.01023 A7 1.94895 -0.00007 0.00000 -0.00009 -0.00009 1.94886 A8 1.90019 0.00004 0.00000 0.00026 0.00026 1.90045 A9 1.91382 0.00002 0.00000 -0.00024 -0.00024 1.91359 A10 1.90113 0.00001 0.00000 0.00011 0.00011 1.90124 A11 1.92257 0.00002 0.00000 -0.00007 -0.00007 1.92250 A12 1.87552 -0.00001 0.00000 0.00004 0.00004 1.87556 A13 1.95744 -0.00005 0.00000 0.00006 0.00006 1.95750 A14 1.91334 0.00001 0.00000 0.00015 0.00015 1.91349 A15 1.90050 -0.00001 0.00000 -0.00015 -0.00015 1.90035 A16 1.91193 0.00002 0.00000 -0.00003 -0.00003 1.91189 A17 1.90976 0.00004 0.00000 -0.00002 -0.00002 1.90974 A18 1.86871 -0.00001 0.00000 -0.00001 -0.00001 1.86870 A19 2.17902 0.00000 0.00000 0.00002 0.00002 2.17905 A20 2.01583 0.00000 0.00000 -0.00004 -0.00004 2.01580 A21 2.08826 -0.00001 0.00000 0.00003 0.00003 2.08828 A22 2.12623 0.00000 0.00000 -0.00002 -0.00002 2.12622 A23 2.12662 0.00000 0.00000 0.00003 0.00003 2.12665 A24 2.03033 0.00000 0.00000 -0.00002 -0.00002 2.03031 D1 3.13283 0.00004 0.00000 0.00112 0.00112 3.13395 D2 0.00230 0.00003 0.00000 0.00034 0.00034 0.00264 D3 -0.00870 -0.00003 0.00000 -0.00068 -0.00068 -0.00938 D4 -3.13923 -0.00004 0.00000 -0.00147 -0.00147 -3.14069 D5 -2.06547 0.00000 0.00000 0.00139 0.00139 -2.06408 D6 2.11793 0.00001 0.00000 0.00114 0.00114 2.11907 D7 0.07052 -0.00002 0.00000 0.00107 0.00107 0.07159 D8 1.06552 0.00001 0.00000 0.00214 0.00214 1.06766 D9 -1.03426 0.00002 0.00000 0.00189 0.00189 -1.03237 D10 -3.08168 0.00000 0.00000 0.00182 0.00182 -3.07985 D11 -2.11126 0.00003 0.00000 -0.00527 -0.00527 -2.11653 D12 0.01658 0.00003 0.00000 -0.00517 -0.00517 0.01141 D13 2.05571 0.00002 0.00000 -0.00518 -0.00518 2.05053 D14 -0.01203 0.00004 0.00000 -0.00493 -0.00493 -0.01697 D15 2.11581 0.00003 0.00000 -0.00483 -0.00483 2.11098 D16 -2.12824 0.00002 0.00000 -0.00484 -0.00484 -2.13309 D17 2.04096 0.00004 0.00000 -0.00486 -0.00486 2.03610 D18 -2.11438 0.00004 0.00000 -0.00476 -0.00476 -2.11914 D19 -0.07526 0.00003 0.00000 -0.00477 -0.00477 -0.08002 D20 2.06783 0.00001 0.00000 0.00111 0.00111 2.06893 D21 -1.06068 -0.00001 0.00000 -0.00003 -0.00003 -1.06071 D22 -0.06082 0.00002 0.00000 0.00090 0.00090 -0.05992 D23 3.09385 0.00000 0.00000 -0.00024 -0.00024 3.09362 D24 -2.10448 0.00000 0.00000 0.00094 0.00094 -2.10354 D25 1.05020 -0.00002 0.00000 -0.00019 -0.00019 1.05000 D26 0.01247 0.00004 0.00000 0.00071 0.00071 0.01318 D27 -3.12971 -0.00006 0.00000 -0.00175 -0.00175 -3.13146 D28 3.14048 0.00006 0.00000 0.00189 0.00189 -3.14082 D29 -0.00171 -0.00004 0.00000 -0.00057 -0.00057 -0.00228 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008629 0.001800 NO RMS Displacement 0.003754 0.001200 NO Predicted change in Energy= 4.356456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886632 -0.295212 0.006693 2 6 0 1.628773 -0.387698 -0.369082 3 6 0 0.603569 0.711857 -0.237317 4 6 0 -0.584228 0.287668 0.697290 5 6 0 -1.914970 0.345495 -0.011830 6 6 0 -2.707808 -0.686498 -0.208609 7 1 0 3.572248 -1.113563 -0.104703 8 1 0 1.264032 -1.304985 -0.799458 9 1 0 -2.201935 1.315894 -0.380826 10 1 0 -2.456472 -1.669706 0.144926 11 1 0 -3.642103 -0.591939 -0.728499 12 1 0 3.284184 0.604034 0.440388 13 1 0 0.210922 0.945837 -1.221534 14 1 0 1.077611 1.607763 0.144954 15 1 0 -0.414790 -0.715726 1.068596 16 1 0 -0.605669 0.946780 1.559037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316043 0.000000 3 C 2.507211 1.509115 0.000000 4 C 3.586578 2.547674 1.569805 0.000000 5 C 4.844196 3.636388 2.555015 1.508997 0.000000 6 C 5.612238 4.349824 3.594640 2.505842 1.316178 7 H 1.073395 2.091380 3.487520 4.459028 5.678647 8 H 2.074211 1.076881 2.195419 2.862318 3.667492 9 H 5.351575 4.192456 2.873379 2.199218 1.077117 10 H 5.518795 4.312421 3.896383 2.764365 2.092566 11 H 6.576697 5.287063 4.468431 3.486716 2.091742 12 H 1.074608 2.092644 2.767057 3.889820 5.225184 13 H 3.195023 2.124922 1.085174 2.178839 2.518573 14 H 2.629256 2.133045 1.083280 2.193043 3.251683 15 H 3.493402 2.520054 2.186425 1.083225 2.131678 16 H 4.018518 3.239014 2.178149 1.085125 2.131534 6 7 8 9 10 6 C 0.000000 7 H 6.295418 0.000000 8 H 4.062898 2.418095 0.000000 9 H 2.072472 6.270542 4.365454 0.000000 10 H 1.074642 6.059461 3.855779 3.042205 0.000000 11 H 1.073375 7.260033 4.958189 2.415531 1.824877 12 H 6.163655 1.824896 3.043449 5.592731 6.181611 13 H 3.494212 4.097189 2.520593 2.581784 3.977847 14 H 4.440500 3.700157 3.067698 3.334225 4.819911 15 H 2.624889 4.175090 2.579786 3.069559 2.435510 16 H 3.195490 4.946518 3.758820 2.539168 3.503024 11 12 13 14 15 11 H 0.000000 12 H 7.125314 0.000000 13 H 4.177755 3.510521 0.000000 14 H 5.279897 2.442072 1.748310 0.000000 15 H 3.696001 3.977288 2.897759 2.911868 0.000000 16 H 4.101269 4.061996 2.897999 2.295640 1.743816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893722 0.293544 -0.119067 2 6 0 1.638573 0.466982 0.236588 3 6 0 0.620230 -0.637227 0.381936 4 6 0 -0.578759 -0.454605 -0.614740 5 6 0 -1.902774 -0.347794 0.101253 6 6 0 -2.701296 0.697403 0.053811 7 1 0 3.574354 1.118164 -0.213508 8 1 0 1.271000 1.458747 0.438987 9 1 0 -2.179466 -1.203253 0.694391 10 1 0 -2.460188 1.568819 -0.527011 11 1 0 -3.630285 0.725264 0.590782 12 1 0 3.293945 -0.681337 -0.329336 13 1 0 0.237937 -0.631080 1.397523 14 1 0 1.097365 -1.596195 0.220015 15 1 0 -0.419845 0.431761 -1.216802 16 1 0 -0.602995 -1.300703 -1.293729 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1256070 1.4965238 1.4223888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7609835873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000823 0.000017 -0.000012 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722454. 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) = -231.686908822 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030249 0.000003845 -0.000041408 2 6 0.000010454 -0.000033833 -0.000020299 3 6 -0.000049703 -0.000009208 0.000069205 4 6 0.000065681 0.000001344 -0.000073022 5 6 -0.000038089 -0.000019966 -0.000006993 6 6 -0.000002971 0.000036062 0.000036763 7 1 -0.000020977 0.000008456 0.000010702 8 1 0.000016130 -0.000009599 0.000020074 9 1 0.000001751 -0.000016170 -0.000027957 10 1 0.000010468 0.000005465 -0.000022937 11 1 0.000025968 0.000000760 -0.000006610 12 1 -0.000010558 -0.000012898 0.000014542 13 1 -0.000031476 0.000015176 0.000012578 14 1 -0.000006779 0.000003872 0.000027183 15 1 0.000048851 0.000007056 0.000014489 16 1 0.000011499 0.000019639 -0.000006309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073022 RMS 0.000027213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157544 RMS 0.000027552 Search for a saddle point. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00387 0.00496 0.00700 0.01640 0.01677 Eigenvalues --- 0.02966 0.02969 0.03024 0.03996 0.04172 Eigenvalues --- 0.04195 0.04888 0.05445 0.09276 0.11017 Eigenvalues --- 0.12746 0.12811 0.15656 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.21927 0.21994 Eigenvalues --- 0.22000 0.22561 0.29142 0.31854 0.31957 Eigenvalues --- 0.33710 0.33763 0.33901 0.33950 0.34598 Eigenvalues --- 0.34665 0.34986 0.35064 0.35180 0.35726 Eigenvalues --- 0.58690 0.595411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D13 D17 D14 D19 1 0.33625 0.33264 0.33173 0.33138 0.32812 D16 D12 D18 D15 D6 1 0.32777 0.32407 0.31955 0.31920 -0.07853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN 0.00490 0.00004 -0.00387 2 R2 NaN 0.00259 0.00002 0.00496 3 R3 NaN 0.00131 0.00000 0.00700 4 R4 NaN 0.00067 0.00002 0.01640 5 R5 NaN 0.00127 0.00002 0.01677 6 R6 NaN 0.00631 0.00000 0.02966 7 R7 NaN 0.00206 0.00000 0.02969 8 R8 NaN -0.00074 0.00000 0.03024 9 R9 NaN -0.00019 0.00006 0.03996 10 R10 NaN 0.00041 0.00003 0.04172 11 R11 NaN 0.00021 -0.00003 0.04195 12 R12 NaN 0.00471 -0.00001 0.04888 13 R13 NaN 0.00065 0.00000 0.05445 14 R14 NaN 0.00141 0.00000 0.09276 15 R15 NaN 0.00240 -0.00004 0.11017 16 A1 NaN 0.00060 0.00000 0.12746 17 A2 NaN 0.00090 0.00001 0.12811 18 A3 NaN -0.00155 -0.00004 0.15656 19 A4 NaN 0.00430 0.00000 0.16000 20 A5 NaN 0.00422 0.00000 0.16000 21 A6 NaN -0.00838 0.00000 0.16000 22 A7 NaN 0.00672 -0.00001 0.16002 23 A8 NaN -0.01066 0.00000 0.16007 24 A9 NaN -0.00449 -0.00001 0.21927 25 A10 NaN 0.00633 0.00000 0.21994 26 A11 NaN 0.00809 -0.00001 0.22000 27 A12 NaN -0.00668 -0.00004 0.22561 28 A13 NaN -0.00007 -0.00016 0.29142 29 A14 NaN 0.00462 0.00007 0.31854 30 A15 NaN 0.01098 0.00000 0.31957 31 A16 NaN -0.01208 0.00000 0.33710 32 A17 NaN -0.00306 0.00002 0.33763 33 A18 NaN -0.00027 0.00001 0.33901 34 A19 NaN 0.00081 0.00003 0.33950 35 A20 NaN -0.00494 0.00000 0.34598 36 A21 NaN 0.00433 0.00001 0.34665 37 A22 NaN 0.00027 0.00000 0.34986 38 A23 NaN 0.00113 0.00001 0.35064 39 A24 NaN -0.00149 0.00000 0.35180 40 D1 NaN 0.02381 -0.00001 0.35726 41 D2 NaN 0.00626 0.00001 0.58690 42 D3 NaN -0.00722 -0.00008 0.59541 43 D4 NaN -0.02478 0.000001000.00000 44 D5 NaN -0.07345 0.000001000.00000 45 D6 NaN -0.07853 0.000001000.00000 46 D7 NaN -0.06176 0.000001000.00000 47 D8 NaN -0.05655 0.000001000.00000 48 D9 NaN -0.06164 0.000001000.00000 49 D10 NaN -0.04487 0.000001000.00000 50 D11 NaN 0.33625 0.000001000.00000 51 D12 NaN 0.32407 0.000001000.00000 52 D13 NaN 0.33264 0.000001000.00000 53 D14 NaN 0.33138 0.000001000.00000 54 D15 NaN 0.31920 0.000001000.00000 55 D16 NaN 0.32777 0.000001000.00000 56 D17 NaN 0.33173 0.000001000.00000 57 D18 NaN 0.31955 0.000001000.00000 58 D19 NaN 0.32812 0.000001000.00000 59 D20 NaN -0.01791 0.000001000.00000 60 D21 NaN -0.03691 0.000001000.00000 61 D22 NaN -0.01526 0.000001000.00000 62 D23 NaN -0.03426 0.000001000.00000 63 D24 NaN -0.00619 0.000001000.00000 64 D25 NaN -0.02519 0.000001000.00000 65 D26 NaN 0.01347 0.000001000.00000 66 D27 NaN -0.02634 0.000001000.00000 67 D28 NaN 0.03315 0.000001000.00000 68 D29 NaN -0.00667 0.000001000.00000 RFO step: Lambda0=3.259026773D-07 Lambda=-3.93287689D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186201 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48696 -0.00006 0.00000 -0.00017 -0.00017 2.48679 R2 2.02842 -0.00002 0.00000 -0.00010 -0.00010 2.02833 R3 2.03072 -0.00001 0.00000 -0.00005 -0.00005 2.03067 R4 2.85181 0.00001 0.00000 0.00002 0.00002 2.85183 R5 2.03501 -0.00001 0.00000 -0.00004 -0.00004 2.03497 R6 2.96650 -0.00016 0.00000 -0.00064 -0.00064 2.96587 R7 2.05068 0.00000 0.00000 -0.00001 -0.00001 2.05067 R8 2.04710 0.00001 0.00000 0.00003 0.00003 2.04713 R9 2.85159 0.00002 0.00000 0.00006 0.00006 2.85165 R10 2.04700 0.00001 0.00000 0.00000 0.00000 2.04700 R11 2.05059 0.00001 0.00000 0.00001 0.00001 2.05060 R12 2.48722 -0.00005 0.00000 -0.00015 -0.00015 2.48706 R13 2.03546 -0.00001 0.00000 -0.00003 -0.00003 2.03542 R14 2.03078 -0.00001 0.00000 -0.00005 -0.00005 2.03073 R15 2.02839 -0.00002 0.00000 -0.00009 -0.00009 2.02830 A1 2.12620 -0.00001 0.00000 -0.00005 -0.00005 2.12615 A2 2.12662 0.00000 0.00000 0.00000 0.00000 2.12661 A3 2.03037 0.00001 0.00000 0.00005 0.00005 2.03042 A4 2.18117 -0.00002 0.00000 -0.00013 -0.00013 2.18104 A5 2.09174 -0.00001 0.00000 -0.00012 -0.00012 2.09162 A6 2.01023 0.00003 0.00000 0.00025 0.00025 2.01048 A7 1.94886 -0.00005 0.00000 -0.00038 -0.00038 1.94848 A8 1.90045 0.00002 0.00000 0.00020 0.00020 1.90065 A9 1.91359 0.00004 0.00000 0.00037 0.00037 1.91396 A10 1.90124 -0.00001 0.00000 -0.00028 -0.00028 1.90096 A11 1.92250 0.00000 0.00000 -0.00012 -0.00012 1.92238 A12 1.87556 0.00000 0.00000 0.00022 0.00022 1.87578 A13 1.95750 -0.00004 0.00000 -0.00023 -0.00023 1.95727 A14 1.91349 -0.00002 0.00000 -0.00028 -0.00028 1.91321 A15 1.90035 0.00000 0.00000 -0.00021 -0.00021 1.90014 A16 1.91189 0.00004 0.00000 0.00039 0.00039 1.91228 A17 1.90974 0.00003 0.00000 0.00031 0.00031 1.91005 A18 1.86870 0.00000 0.00000 0.00003 0.00002 1.86873 A19 2.17905 -0.00001 0.00000 -0.00004 -0.00004 2.17901 A20 2.01580 0.00002 0.00000 0.00015 0.00015 2.01595 A21 2.08828 -0.00001 0.00000 -0.00013 -0.00013 2.08815 A22 2.12622 0.00000 0.00000 0.00001 0.00001 2.12623 A23 2.12665 -0.00001 0.00000 -0.00005 -0.00005 2.12660 A24 2.03031 0.00001 0.00000 0.00005 0.00005 2.03036 D1 3.13395 -0.00002 0.00000 -0.00097 -0.00097 3.13298 D2 0.00264 0.00000 0.00000 0.00001 0.00001 0.00265 D3 -0.00938 0.00001 0.00000 0.00008 0.00008 -0.00930 D4 -3.14069 0.00002 0.00000 0.00106 0.00106 -3.13963 D5 -2.06408 0.00000 0.00000 0.00192 0.00192 -2.06216 D6 2.11907 0.00003 0.00000 0.00237 0.00237 2.12144 D7 0.07159 -0.00001 0.00000 0.00178 0.00178 0.07337 D8 1.06766 -0.00001 0.00000 0.00097 0.00097 1.06863 D9 -1.03237 0.00002 0.00000 0.00142 0.00142 -1.03095 D10 -3.07985 -0.00002 0.00000 0.00083 0.00083 -3.07903 D11 -2.11653 0.00002 0.00000 -0.00270 -0.00270 -2.11924 D12 0.01141 0.00003 0.00000 -0.00256 -0.00256 0.00886 D13 2.05053 0.00001 0.00000 -0.00280 -0.00280 2.04773 D14 -0.01697 0.00002 0.00000 -0.00287 -0.00287 -0.01984 D15 2.11098 0.00002 0.00000 -0.00272 -0.00272 2.10826 D16 -2.13309 0.00001 0.00000 -0.00297 -0.00297 -2.13606 D17 2.03610 0.00001 0.00000 -0.00284 -0.00284 2.03326 D18 -2.11914 0.00002 0.00000 -0.00269 -0.00269 -2.12183 D19 -0.08002 0.00000 0.00000 -0.00294 -0.00294 -0.08296 D20 2.06893 -0.00001 0.00000 0.00013 0.00013 2.06907 D21 -1.06071 0.00001 0.00000 0.00160 0.00160 -1.05911 D22 -0.05992 0.00001 0.00000 0.00037 0.00037 -0.05956 D23 3.09362 0.00003 0.00000 0.00183 0.00183 3.09544 D24 -2.10354 -0.00002 0.00000 -0.00007 -0.00007 -2.10361 D25 1.05000 -0.00001 0.00000 0.00139 0.00139 1.05140 D26 0.01318 -0.00001 0.00000 0.00010 0.00010 0.01329 D27 -3.13146 0.00002 0.00000 0.00140 0.00140 -3.13006 D28 -3.14082 -0.00003 0.00000 -0.00141 -0.00141 3.14096 D29 -0.00228 0.00001 0.00000 -0.00012 -0.00012 -0.00240 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004474 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-3.370296D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886478 -0.294290 0.007577 2 6 0 1.629185 -0.387688 -0.369542 3 6 0 0.603098 0.711153 -0.238568 4 6 0 -0.583483 0.286522 0.696818 5 6 0 -1.914946 0.345905 -0.010889 6 6 0 -2.708522 -0.685368 -0.207924 7 1 0 3.572569 -1.112359 -0.102459 8 1 0 1.265530 -1.305514 -0.799638 9 1 0 -2.201195 1.316516 -0.379836 10 1 0 -2.457434 -1.669049 0.144383 11 1 0 -3.642659 -0.589925 -0.727840 12 1 0 3.282823 0.605137 0.441937 13 1 0 0.209429 0.943589 -1.222735 14 1 0 1.076149 1.608025 0.142703 15 1 0 -0.413726 -0.717342 1.066710 16 1 0 -0.603302 0.944693 1.559330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315951 0.000000 3 C 2.507055 1.509126 0.000000 4 C 3.585111 2.547073 1.569468 0.000000 5 C 4.843951 3.636985 2.554562 1.509029 0.000000 6 C 5.612789 4.350912 3.594166 2.505777 1.316096 7 H 1.073344 2.091225 3.487332 4.457408 5.678710 8 H 2.074039 1.076862 2.195578 2.862308 3.669433 9 H 5.350626 4.192401 2.872365 2.199333 1.077100 10 H 5.519607 4.313520 3.896006 2.764260 2.092473 11 H 6.577071 5.287874 4.467509 3.486598 2.091599 12 H 1.074583 2.092539 2.766813 3.887776 5.223893 13 H 3.195716 2.125075 1.085167 2.178332 2.517691 14 H 2.629516 2.133334 1.083294 2.192668 3.250106 15 H 3.491716 2.518924 2.185927 1.083227 2.131989 16 H 4.015168 3.237249 2.177700 1.085131 2.131793 6 7 8 9 10 6 C 0.000000 7 H 6.296471 0.000000 8 H 4.065439 2.417808 0.000000 9 H 2.072311 6.269986 4.366859 0.000000 10 H 1.074614 6.060674 3.857952 3.042049 0.000000 11 H 1.073328 7.261099 4.960599 2.415252 1.824840 12 H 6.163111 1.824860 3.043282 5.590691 6.181505 13 H 3.492532 4.097884 2.520482 2.580826 3.975808 14 H 4.439181 3.700366 3.067993 3.331518 4.819276 15 H 2.625225 4.172954 2.578585 3.069873 2.435811 16 H 3.195659 4.942763 3.757751 2.540055 3.503073 11 12 13 14 15 11 H 0.000000 12 H 7.124525 0.000000 13 H 4.175544 3.511614 0.000000 14 H 5.277876 2.442281 1.748456 0.000000 15 H 3.696303 3.975395 2.896304 2.912190 0.000000 16 H 4.101693 4.057811 2.898347 2.295081 1.743838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893599 0.292484 -0.119379 2 6 0 1.639022 0.466888 0.237477 3 6 0 0.619746 -0.636520 0.382485 4 6 0 -0.578008 -0.452761 -0.614936 5 6 0 -1.902756 -0.348344 0.100123 6 6 0 -2.701961 0.696286 0.053968 7 1 0 3.574735 1.116557 -0.214374 8 1 0 1.272568 1.458962 0.440287 9 1 0 -2.178780 -1.204500 0.692535 10 1 0 -2.461043 1.568929 -0.525038 11 1 0 -3.630795 0.722887 0.591176 12 1 0 3.292573 -0.682578 -0.331048 13 1 0 0.236399 -0.629725 1.397663 14 1 0 1.095867 -1.596078 0.220984 15 1 0 -0.418715 0.434896 -1.214995 16 1 0 -0.600658 -1.297549 -1.295618 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1382324 1.4963480 1.4225244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7753659144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000391 0.000043 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722454. 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) = -231.686908562 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046944 -0.000007187 0.000050189 2 6 -0.000039028 0.000019097 0.000001330 3 6 -0.000017774 -0.000019242 -0.000038205 4 6 -0.000018492 0.000023070 0.000030663 5 6 0.000065376 -0.000002296 -0.000027488 6 6 -0.000005010 -0.000049184 -0.000037431 7 1 0.000020213 -0.000007980 -0.000012077 8 1 -0.000011908 0.000007041 -0.000020061 9 1 -0.000006538 0.000018819 0.000032293 10 1 -0.000010898 -0.000005935 0.000021599 11 1 -0.000026922 0.000002778 0.000011505 12 1 0.000012249 0.000013821 -0.000017302 13 1 0.000023716 0.000027325 -0.000008351 14 1 0.000025693 -0.000018040 -0.000012932 15 1 -0.000032901 0.000000094 0.000019043 16 1 -0.000024721 -0.000002179 0.000007225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065376 RMS 0.000024549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083668 RMS 0.000022258 Search for a saddle point. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00625 0.00406 0.00699 0.01659 0.01785 Eigenvalues --- 0.02967 0.02970 0.03025 0.04059 0.04179 Eigenvalues --- 0.04363 0.04818 0.05451 0.09273 0.11204 Eigenvalues --- 0.12746 0.12810 0.15635 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.21917 0.21994 Eigenvalues --- 0.22003 0.22537 0.29550 0.31889 0.31961 Eigenvalues --- 0.33709 0.33776 0.33904 0.33988 0.34598 Eigenvalues --- 0.34675 0.34986 0.35072 0.35180 0.35841 Eigenvalues --- 0.58691 0.596481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D13 D12 D17 D19 1 0.34586 0.34411 0.34290 0.32825 0.32650 D18 D14 D16 D15 D8 1 0.32529 0.31483 0.31308 0.31187 -0.06926 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN -0.00894 0.00001 -0.00625 2 R2 NaN -0.00385 -0.00001 0.00406 3 R3 NaN -0.00223 0.00000 0.00699 4 R4 NaN 0.00129 0.00001 0.01659 5 R5 NaN -0.00163 0.00003 0.01785 6 R6 NaN -0.01822 -0.00001 0.02967 7 R7 NaN -0.00038 -0.00001 0.02970 8 R8 NaN -0.00010 0.00000 0.03025 9 R9 NaN 0.00548 -0.00002 0.04059 10 R10 NaN -0.00140 -0.00001 0.04179 11 R11 NaN -0.00222 -0.00007 0.04363 12 R12 NaN -0.00683 0.00000 0.04818 13 R13 NaN -0.00253 0.00000 0.05451 14 R14 NaN -0.00237 0.00001 0.09273 15 R15 NaN -0.00348 0.00005 0.11204 16 A1 NaN -0.00198 0.00000 0.12746 17 A2 NaN 0.00096 -0.00002 0.12810 18 A3 NaN 0.00104 0.00003 0.15635 19 A4 NaN -0.00484 0.00000 0.16000 20 A5 NaN 0.00211 0.00000 0.16000 21 A6 NaN 0.00260 0.00000 0.16000 22 A7 NaN -0.01578 0.00001 0.16003 23 A8 NaN -0.01159 0.00000 0.16008 24 A9 NaN 0.01938 0.00002 0.21917 25 A10 NaN -0.01012 0.00000 0.21994 26 A11 NaN 0.00527 0.00002 0.22003 27 A12 NaN 0.01351 0.00002 0.22537 28 A13 NaN -0.01008 0.00009 0.29550 29 A14 NaN -0.01411 -0.00005 0.31889 30 A15 NaN -0.00139 0.00000 0.31961 31 A16 NaN 0.01079 0.00000 0.33709 32 A17 NaN 0.00732 0.00000 0.33776 33 A18 NaN 0.00828 -0.00001 0.33904 34 A19 NaN -0.00285 -0.00002 0.33988 35 A20 NaN 0.00269 0.00000 0.34598 36 A21 NaN -0.00049 -0.00001 0.34675 37 A22 NaN -0.00028 0.00000 0.34986 38 A23 NaN 0.00006 -0.00001 0.35072 39 A24 NaN 0.00027 0.00000 0.35180 40 D1 NaN -0.01614 0.00001 0.35841 41 D2 NaN -0.00182 -0.00001 0.58691 42 D3 NaN 0.01469 0.00011 0.59648 43 D4 NaN 0.02901 0.000001000.00000 44 D5 NaN -0.05554 0.000001000.00000 45 D6 NaN -0.02537 0.000001000.00000 46 D7 NaN -0.04600 0.000001000.00000 47 D8 NaN -0.06926 0.000001000.00000 48 D9 NaN -0.03909 0.000001000.00000 49 D10 NaN -0.05972 0.000001000.00000 50 D11 NaN 0.34586 0.000001000.00000 51 D12 NaN 0.34290 0.000001000.00000 52 D13 NaN 0.34411 0.000001000.00000 53 D14 NaN 0.31483 0.000001000.00000 54 D15 NaN 0.31187 0.000001000.00000 55 D16 NaN 0.31308 0.000001000.00000 56 D17 NaN 0.32825 0.000001000.00000 57 D18 NaN 0.32529 0.000001000.00000 58 D19 NaN 0.32650 0.000001000.00000 59 D20 NaN -0.03125 0.000001000.00000 60 D21 NaN 0.02632 0.000001000.00000 61 D22 NaN -0.01409 0.000001000.00000 62 D23 NaN 0.04348 0.000001000.00000 63 D24 NaN -0.03459 0.000001000.00000 64 D25 NaN 0.02299 0.000001000.00000 65 D26 NaN 0.02461 0.000001000.00000 66 D27 NaN 0.05663 0.000001000.00000 67 D28 NaN -0.03516 0.000001000.00000 68 D29 NaN -0.00313 0.000001000.00000 RFO step: Lambda0=5.427770740D-09 Lambda=-2.81595063D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062735 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48679 0.00008 0.00000 0.00015 0.00015 2.48694 R2 2.02833 0.00002 0.00000 0.00007 0.00007 2.02839 R3 2.03067 0.00001 0.00000 0.00004 0.00004 2.03070 R4 2.85183 0.00000 0.00000 -0.00001 -0.00001 2.85183 R5 2.03497 0.00001 0.00000 0.00003 0.00003 2.03500 R6 2.96587 0.00008 0.00000 0.00029 0.00029 2.96616 R7 2.05067 0.00000 0.00000 0.00002 0.00002 2.05069 R8 2.04713 -0.00001 0.00000 -0.00001 -0.00001 2.04712 R9 2.85165 -0.00002 0.00000 -0.00006 -0.00006 2.85159 R10 2.04700 0.00000 0.00000 0.00002 0.00002 2.04702 R11 2.05060 0.00000 0.00000 0.00002 0.00002 2.05062 R12 2.48706 0.00007 0.00000 0.00012 0.00012 2.48719 R13 2.03542 0.00001 0.00000 0.00003 0.00003 2.03546 R14 2.03073 0.00001 0.00000 0.00004 0.00004 2.03076 R15 2.02830 0.00002 0.00000 0.00006 0.00006 2.02836 A1 2.12615 0.00001 0.00000 0.00003 0.00003 2.12618 A2 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A3 2.03042 -0.00001 0.00000 -0.00003 -0.00003 2.03039 A4 2.18104 0.00002 0.00000 0.00010 0.00010 2.18114 A5 2.09162 0.00001 0.00000 0.00003 0.00003 2.09165 A6 2.01048 -0.00003 0.00000 -0.00013 -0.00013 2.01035 A7 1.94848 0.00003 0.00000 0.00027 0.00027 1.94875 A8 1.90065 -0.00002 0.00000 -0.00001 -0.00001 1.90064 A9 1.91396 -0.00003 0.00000 -0.00029 -0.00029 1.91366 A10 1.90096 0.00001 0.00000 0.00021 0.00021 1.90117 A11 1.92238 0.00001 0.00000 0.00004 0.00004 1.92242 A12 1.87578 -0.00001 0.00000 -0.00023 -0.00023 1.87555 A13 1.95727 0.00002 0.00000 0.00013 0.00013 1.95740 A14 1.91321 0.00002 0.00000 0.00022 0.00022 1.91344 A15 1.90014 0.00001 0.00000 0.00016 0.00016 1.90030 A16 1.91228 -0.00003 0.00000 -0.00027 -0.00027 1.91201 A17 1.91005 -0.00001 0.00000 -0.00014 -0.00014 1.90991 A18 1.86873 -0.00001 0.00000 -0.00011 -0.00011 1.86862 A19 2.17901 0.00001 0.00000 0.00004 0.00004 2.17905 A20 2.01595 -0.00002 0.00000 -0.00009 -0.00009 2.01586 A21 2.08815 0.00001 0.00000 0.00006 0.00006 2.08821 A22 2.12623 0.00000 0.00000 0.00001 0.00001 2.12623 A23 2.12660 0.00000 0.00000 0.00001 0.00001 2.12661 A24 2.03036 0.00000 0.00000 -0.00002 -0.00002 2.03034 D1 3.13298 0.00002 0.00000 0.00053 0.00053 3.13351 D2 0.00265 0.00001 0.00000 0.00000 0.00000 0.00265 D3 -0.00930 -0.00001 0.00000 -0.00018 -0.00018 -0.00949 D4 -3.13963 -0.00003 0.00000 -0.00072 -0.00072 -3.14035 D5 -2.06216 0.00000 0.00000 -0.00046 -0.00046 -2.06262 D6 2.12144 -0.00003 0.00000 -0.00088 -0.00088 2.12056 D7 0.07337 0.00001 0.00000 -0.00043 -0.00043 0.07294 D8 1.06863 0.00001 0.00000 0.00006 0.00006 1.06869 D9 -1.03095 -0.00002 0.00000 -0.00037 -0.00037 -1.03131 D10 -3.07903 0.00002 0.00000 0.00008 0.00008 -3.07894 D11 -2.11924 0.00000 0.00000 -0.00035 -0.00035 -2.11958 D12 0.00886 -0.00001 0.00000 -0.00045 -0.00045 0.00840 D13 2.04773 0.00000 0.00000 -0.00037 -0.00037 2.04736 D14 -0.01984 0.00001 0.00000 -0.00005 -0.00005 -0.01989 D15 2.10826 0.00000 0.00000 -0.00016 -0.00016 2.10810 D16 -2.13606 0.00001 0.00000 -0.00007 -0.00007 -2.13613 D17 2.03326 0.00002 0.00000 -0.00018 -0.00018 2.03308 D18 -2.12183 0.00000 0.00000 -0.00029 -0.00029 -2.12212 D19 -0.08296 0.00001 0.00000 -0.00020 -0.00020 -0.08316 D20 2.06907 0.00001 0.00000 0.00011 0.00011 2.06918 D21 -1.05911 -0.00001 0.00000 -0.00112 -0.00112 -1.06023 D22 -0.05956 -0.00001 0.00000 -0.00007 -0.00007 -0.05962 D23 3.09544 -0.00003 0.00000 -0.00130 -0.00130 3.09415 D24 -2.10361 0.00003 0.00000 0.00030 0.00030 -2.10330 D25 1.05140 0.00000 0.00000 -0.00093 -0.00093 1.05047 D26 0.01329 0.00001 0.00000 -0.00032 -0.00032 0.01297 D27 -3.13006 -0.00003 0.00000 -0.00114 -0.00114 -3.13120 D28 3.14096 0.00003 0.00000 0.00095 0.00095 -3.14128 D29 -0.00240 -0.00001 0.00000 0.00014 0.00014 -0.00226 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.380813D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 1.3335 1.3335 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0733 1.0868 1.0868 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 1.0885 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5091 1.5042 1.5042 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0769 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5695 1.5482 1.5482 -DE/DX = 0.0001 ! ! R7 R(3,13) 1.0852 1.0997 1.0997 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0833 1.098 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.509 1.5042 1.5042 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0832 1.098 1.098 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0851 1.0997 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 1.3335 1.3335 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0771 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 1.0885 1.0885 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0733 1.0868 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8195 121.8653 121.8653 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.846 121.6586 121.6586 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.3345 116.4756 116.4756 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.9642 125.299 125.299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.841 118.9767 118.9767 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.1919 115.7199 115.7199 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6399 112.6707 112.6707 -DE/DX = 0.0 ! ! A8 A(2,3,13) 108.8994 109.7736 109.7736 -DE/DX = 0.0 ! ! A9 A(2,3,14) 109.6618 109.7474 109.7474 -DE/DX = 0.0 ! ! A10 A(4,3,13) 108.9171 108.1964 108.1964 -DE/DX = 0.0 ! ! A11 A(4,3,14) 110.1442 109.611 109.611 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.4743 106.6516 106.6516 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.1432 112.6707 112.6707 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.6191 109.611 109.611 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.8702 108.1964 108.1964 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.5657 109.7474 109.7474 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.4379 109.7736 109.7736 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.0701 106.6515 106.6515 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.848 125.2992 125.2992 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.5052 115.7197 115.7197 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.6424 118.9767 118.9767 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.8237 121.6586 121.6586 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.845 121.8652 121.8652 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3311 116.4757 116.4757 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5065 179.5801 179.5801 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.152 0.3785 0.3785 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.5331 -0.7016 -0.7016 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -179.8876 -179.9032 -179.9032 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.1531 -118.5858 -118.5858 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 121.5498 120.764 120.764 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 4.2035 3.8542 3.8542 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 61.2282 60.6389 60.6389 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -59.069 -60.0113 -60.0113 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -176.4152 -176.9212 -176.9212 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -121.4233 -179.9996 -179.9996 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 0.5075 -57.4831 -57.4831 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 117.3263 58.4506 58.4506 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -1.1366 -58.4499 -58.4499 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 120.7942 64.0666 64.0666 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -122.387 -179.9997 -179.9997 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 116.4972 57.4838 57.4838 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -121.572 -179.9996 -179.9996 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -4.7532 -64.066 -64.066 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.5489 118.588 118.588 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -60.6828 -60.6375 -60.6375 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -3.4124 -3.8519 -3.8519 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 177.3559 176.9225 176.9225 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -120.5278 -120.7618 -120.7618 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 60.2406 60.0127 60.0127 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.7614 0.7013 0.7013 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.3393 -179.5811 -179.5811 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -180.0365 179.9037 179.9037 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.1372 -0.3787 -0.3787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886478 -0.294290 0.007577 2 6 0 1.629185 -0.387688 -0.369542 3 6 0 0.603098 0.711153 -0.238568 4 6 0 -0.583483 0.286522 0.696818 5 6 0 -1.914946 0.345905 -0.010889 6 6 0 -2.708522 -0.685368 -0.207924 7 1 0 3.572569 -1.112359 -0.102459 8 1 0 1.265530 -1.305514 -0.799638 9 1 0 -2.201195 1.316516 -0.379836 10 1 0 -2.457434 -1.669049 0.144383 11 1 0 -3.642659 -0.589925 -0.727840 12 1 0 3.282823 0.605137 0.441937 13 1 0 0.209429 0.943589 -1.222735 14 1 0 1.076149 1.608025 0.142703 15 1 0 -0.413726 -0.717342 1.066710 16 1 0 -0.603302 0.944693 1.559330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315951 0.000000 3 C 2.507055 1.509126 0.000000 4 C 3.585111 2.547073 1.569468 0.000000 5 C 4.843951 3.636985 2.554562 1.509029 0.000000 6 C 5.612789 4.350912 3.594166 2.505777 1.316096 7 H 1.073344 2.091225 3.487332 4.457408 5.678710 8 H 2.074039 1.076862 2.195578 2.862308 3.669433 9 H 5.350626 4.192401 2.872365 2.199333 1.077100 10 H 5.519607 4.313520 3.896006 2.764260 2.092473 11 H 6.577071 5.287874 4.467509 3.486598 2.091599 12 H 1.074583 2.092539 2.766813 3.887776 5.223893 13 H 3.195716 2.125075 1.085167 2.178332 2.517691 14 H 2.629516 2.133334 1.083294 2.192668 3.250106 15 H 3.491716 2.518924 2.185927 1.083227 2.131989 16 H 4.015168 3.237249 2.177700 1.085131 2.131793 6 7 8 9 10 6 C 0.000000 7 H 6.296471 0.000000 8 H 4.065439 2.417808 0.000000 9 H 2.072311 6.269986 4.366859 0.000000 10 H 1.074614 6.060674 3.857952 3.042049 0.000000 11 H 1.073328 7.261099 4.960599 2.415252 1.824840 12 H 6.163111 1.824860 3.043282 5.590691 6.181505 13 H 3.492532 4.097884 2.520482 2.580826 3.975808 14 H 4.439181 3.700366 3.067993 3.331518 4.819276 15 H 2.625225 4.172954 2.578585 3.069873 2.435811 16 H 3.195659 4.942763 3.757751 2.540055 3.503073 11 12 13 14 15 11 H 0.000000 12 H 7.124525 0.000000 13 H 4.175544 3.511614 0.000000 14 H 5.277876 2.442281 1.748456 0.000000 15 H 3.696303 3.975395 2.896304 2.912190 0.000000 16 H 4.101693 4.057811 2.898347 2.295081 1.743838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893599 0.292484 -0.119379 2 6 0 1.639022 0.466888 0.237477 3 6 0 0.619746 -0.636520 0.382485 4 6 0 -0.578008 -0.452761 -0.614936 5 6 0 -1.902756 -0.348344 0.100123 6 6 0 -2.701961 0.696286 0.053968 7 1 0 3.574735 1.116557 -0.214374 8 1 0 1.272568 1.458962 0.440287 9 1 0 -2.178780 -1.204500 0.692535 10 1 0 -2.461043 1.568929 -0.525038 11 1 0 -3.630795 0.722887 0.591176 12 1 0 3.292573 -0.682578 -0.331048 13 1 0 0.236399 -0.629725 1.397663 14 1 0 1.095867 -1.596078 0.220984 15 1 0 -0.418715 0.434896 -1.214995 16 1 0 -0.600658 -1.297549 -1.295618 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1382324 1.4963480 1.4225244 ********************************************************************** 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 -- -11.17298 -11.17236 -11.16849 -11.16824 -11.15718 Alpha occ. eigenvalues -- -11.15626 -1.09690 -1.05328 -0.97449 -0.86793 Alpha occ. eigenvalues -- -0.75976 -0.75652 -0.64896 -0.64285 -0.60708 Alpha occ. eigenvalues -- -0.58638 -0.54656 -0.53001 -0.50204 -0.47306 Alpha occ. eigenvalues -- -0.46681 -0.37268 -0.35101 Alpha virt. eigenvalues -- 0.18597 0.19794 0.28383 0.29235 0.30170 Alpha virt. eigenvalues -- 0.30487 0.33409 0.34886 0.34986 0.37752 Alpha virt. eigenvalues -- 0.39315 0.40734 0.43012 0.52412 0.54095 Alpha virt. eigenvalues -- 0.59942 0.60352 0.86405 0.89352 0.94478 Alpha virt. eigenvalues -- 0.95561 0.98178 1.00741 1.03256 1.05664 Alpha virt. eigenvalues -- 1.07482 1.10046 1.11820 1.12476 1.12755 Alpha virt. eigenvalues -- 1.13656 1.19555 1.29869 1.30993 1.34219 Alpha virt. eigenvalues -- 1.34951 1.35827 1.37948 1.39978 1.40550 Alpha virt. eigenvalues -- 1.44242 1.47508 1.61492 1.64434 1.65473 Alpha virt. eigenvalues -- 1.73096 1.77091 2.00012 2.10909 2.28359 Alpha virt. eigenvalues -- 2.53097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195526 0.548013 -0.080828 0.001078 0.000010 0.000000 2 C 0.548013 5.260563 0.271700 -0.075972 0.004551 -0.000043 3 C -0.080828 0.271700 5.479293 0.216372 -0.078800 0.001484 4 C 0.001078 -0.075972 0.216372 5.484225 0.265242 -0.080173 5 C 0.000010 0.004551 -0.078800 0.265242 5.273363 0.546544 6 C 0.000000 -0.000043 0.001484 -0.080173 0.546544 5.195991 7 H 0.396044 -0.051359 0.002689 -0.000072 0.000001 0.000000 8 H -0.040686 0.398366 -0.041277 -0.000614 0.000272 0.000097 9 H 0.000000 0.000004 -0.000323 -0.040584 0.398450 -0.041103 10 H 0.000000 -0.000004 0.000015 -0.001818 -0.054957 0.399737 11 H 0.000000 0.000001 -0.000076 0.002673 -0.051096 0.395902 12 H 0.399718 -0.054804 -0.001883 0.000018 0.000000 0.000000 13 H 0.000960 -0.047568 0.386108 -0.048186 -0.002649 0.000759 14 H 0.001761 -0.050036 0.391100 -0.037381 0.002461 -0.000022 15 H 0.000642 -0.003608 -0.041513 0.393178 -0.050544 0.001552 16 H 0.000047 0.002614 -0.042806 0.385359 -0.047705 0.000896 7 8 9 10 11 12 1 C 0.396044 -0.040686 0.000000 0.000000 0.000000 0.399718 2 C -0.051359 0.398366 0.000004 -0.000004 0.000001 -0.054804 3 C 0.002689 -0.041277 -0.000323 0.000015 -0.000076 -0.001883 4 C -0.000072 -0.000614 -0.040584 -0.001818 0.002673 0.000018 5 C 0.000001 0.000272 0.398450 -0.054957 -0.051096 0.000000 6 C 0.000000 0.000097 -0.041103 0.399737 0.395902 0.000000 7 H 0.467031 -0.002070 0.000000 0.000000 0.000000 -0.021645 8 H -0.002070 0.457196 0.000004 0.000021 0.000000 0.002293 9 H 0.000000 0.000004 0.460284 0.002321 -0.002093 0.000000 10 H 0.000000 0.000021 0.002321 0.469691 -0.021601 0.000000 11 H 0.000000 0.000000 -0.002093 -0.021601 0.466587 0.000000 12 H -0.021645 0.002293 0.000000 0.000000 0.000000 0.470065 13 H -0.000064 -0.000415 0.001319 0.000036 -0.000016 0.000060 14 H 0.000056 0.002272 0.000092 0.000000 0.000001 0.002421 15 H -0.000014 0.001259 0.002206 0.002399 0.000059 0.000036 16 H 0.000001 0.000013 -0.000359 0.000068 -0.000066 -0.000003 13 14 15 16 1 C 0.000960 0.001761 0.000642 0.000047 2 C -0.047568 -0.050036 -0.003608 0.002614 3 C 0.386108 0.391100 -0.041513 -0.042806 4 C -0.048186 -0.037381 0.393178 0.385359 5 C -0.002649 0.002461 -0.050544 -0.047705 6 C 0.000759 -0.000022 0.001552 0.000896 7 H -0.000064 0.000056 -0.000014 0.000001 8 H -0.000415 0.002272 0.001259 0.000013 9 H 0.001319 0.000092 0.002206 -0.000359 10 H 0.000036 0.000000 0.002399 0.000068 11 H -0.000016 0.000001 0.000059 -0.000066 12 H 0.000060 0.002421 0.000036 -0.000003 13 H 0.496566 -0.022960 0.002305 0.002348 14 H -0.022960 0.492779 0.001959 -0.003399 15 H 0.002305 0.001959 0.484828 -0.022218 16 H 0.002348 -0.003399 -0.022218 0.496915 Mulliken charges: 1 1 C -0.422283 2 C -0.202416 3 C -0.461255 4 C -0.463344 5 C -0.205142 6 C -0.421622 7 H 0.209403 8 H 0.223270 9 H 0.219782 10 H 0.204093 11 H 0.209724 12 H 0.203725 13 H 0.231400 14 H 0.218898 15 H 0.227474 16 H 0.228295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009155 2 C 0.020854 3 C -0.010957 4 C -0.007576 5 C 0.014639 6 C -0.007805 Electronic spatial extent (au): = 871.5637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0470 Y= -0.1977 Z= 0.0108 Tot= 0.2035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3027 YY= -36.7250 ZZ= -41.0810 XY= -0.4532 XZ= -1.8421 YZ= -0.5763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2665 YY= 2.3112 ZZ= -2.0448 XY= -0.4532 XZ= -1.8421 YZ= -0.5763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2634 YYY= 0.5629 ZZZ= 0.0582 XYY= 0.9923 XXY= 2.6091 XXZ= 1.8320 XZZ= -2.7377 YZZ= -1.3068 YYZ= -1.0536 XYZ= 2.4145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.4541 YYYY= -135.3206 ZZZZ= -90.2342 XXXY= -7.3415 XXXZ= -37.3223 YYYX= 0.1728 YYYZ= -0.8586 ZZZX= -1.4710 ZZZY= -1.0226 XXYY= -173.9766 XXZZ= -193.8958 YYZZ= -37.8623 XXYZ= -3.0050 YYXZ= 0.2164 ZZXY= -0.4955 N-N= 2.137753659144D+02 E-N=-9.657353224756D+02 KE= 2.312744457398D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|HW2413|24-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,2.8864775374,-0.2942904723,0.0075766546|C, 1.6291848574,-0.3876884451,-0.3695422833|C,0.6030975242,0.7111525846,- 0.2385677767|C,-0.5834830822,0.2865216731,0.696817534|C,-1.9149460823, 0.3459053871,-0.0108887895|C,-2.7085218672,-0.6853678076,-0.2079244891 |H,3.5725692503,-1.1123592863,-0.1024593956|H,1.2655302391,-1.30551429 48,-0.7996376092|H,-2.2011950426,1.3165157487,-0.3798364529|H,-2.45743 36462,-1.6690490075,0.1443834042|H,-3.6426586727,-0.5899251622,-0.7278 397303|H,3.2828231182,0.6051371525,0.4419372678|H,0.2094292,0.94358924 33,-1.2227350796|H,1.0761491245,1.6080250749,0.1427025257|H,-0.4137255 486,-0.7173419397,1.0667103762|H,-0.6033017694,0.9446925811,1.55932961 38||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6869086|RMSD=5.487e-009 |RMSF=2.455e-005|Dipole=-0.0189106,0.0764131,0.0145632|Quadrupole=-0.1 734585,1.7327674,-1.5593089,-0.0094672,1.3957569,0.3795468|PG=C01 [X(C 6H10)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 17:08:10 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8864775374,-0.2942904723,0.0075766546 C,0,1.6291848574,-0.3876884451,-0.3695422833 C,0,0.6030975242,0.7111525846,-0.2385677767 C,0,-0.5834830822,0.2865216731,0.696817534 C,0,-1.9149460823,0.3459053871,-0.0108887895 C,0,-2.7085218672,-0.6853678076,-0.2079244891 H,0,3.5725692503,-1.1123592863,-0.1024593956 H,0,1.2655302391,-1.3055142948,-0.7996376092 H,0,-2.2011950426,1.3165157487,-0.3798364529 H,0,-2.4574336462,-1.6690490075,0.1443834042 H,0,-3.6426586727,-0.5899251622,-0.7278397303 H,0,3.2828231182,0.6051371525,0.4419372678 H,0,0.2094292,0.9435892433,-1.2227350796 H,0,1.0761491245,1.6080250749,0.1427025257 H,0,-0.4137255486,-0.7173419397,1.0667103762 H,0,-0.6033017694,0.9446925811,1.5593296138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0733 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0746 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5091 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0769 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5695 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.509 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0771 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0733 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.8195 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.846 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 116.3345 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.9642 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.841 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.1919 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.6399 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 108.8994 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 109.6618 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 108.9171 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 110.1442 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 107.4743 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.1432 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 109.6191 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 108.8702 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 109.5657 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 109.4379 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 107.0701 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.848 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.5052 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 119.6424 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 121.8237 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 121.845 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 116.3311 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.5065 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 0.152 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -0.5331 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) -179.8876 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -118.1531 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) 121.5498 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 4.2035 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 61.2282 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -59.069 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -176.4152 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -121.4233 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 0.5075 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) 117.3263 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) -1.1366 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) 120.7942 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -122.387 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 116.4972 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -121.572 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) -4.7532 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 118.5489 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -60.6828 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -3.4124 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 177.3559 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) -120.5278 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 60.2406 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 0.7614 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -179.3393 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) 179.9635 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -0.1372 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 2.886478 -0.294290 0.007577 2 6 0 1.629185 -0.387688 -0.369542 3 6 0 0.603098 0.711153 -0.238568 4 6 0 -0.583483 0.286522 0.696818 5 6 0 -1.914946 0.345905 -0.010889 6 6 0 -2.708522 -0.685368 -0.207924 7 1 0 3.572569 -1.112359 -0.102459 8 1 0 1.265530 -1.305514 -0.799638 9 1 0 -2.201195 1.316516 -0.379836 10 1 0 -2.457434 -1.669049 0.144383 11 1 0 -3.642659 -0.589925 -0.727840 12 1 0 3.282823 0.605137 0.441937 13 1 0 0.209429 0.943589 -1.222735 14 1 0 1.076149 1.608025 0.142703 15 1 0 -0.413726 -0.717342 1.066710 16 1 0 -0.603302 0.944693 1.559330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315951 0.000000 3 C 2.507055 1.509126 0.000000 4 C 3.585111 2.547073 1.569468 0.000000 5 C 4.843951 3.636985 2.554562 1.509029 0.000000 6 C 5.612789 4.350912 3.594166 2.505777 1.316096 7 H 1.073344 2.091225 3.487332 4.457408 5.678710 8 H 2.074039 1.076862 2.195578 2.862308 3.669433 9 H 5.350626 4.192401 2.872365 2.199333 1.077100 10 H 5.519607 4.313520 3.896006 2.764260 2.092473 11 H 6.577071 5.287874 4.467509 3.486598 2.091599 12 H 1.074583 2.092539 2.766813 3.887776 5.223893 13 H 3.195716 2.125075 1.085167 2.178332 2.517691 14 H 2.629516 2.133334 1.083294 2.192668 3.250106 15 H 3.491716 2.518924 2.185927 1.083227 2.131989 16 H 4.015168 3.237249 2.177700 1.085131 2.131793 6 7 8 9 10 6 C 0.000000 7 H 6.296471 0.000000 8 H 4.065439 2.417808 0.000000 9 H 2.072311 6.269986 4.366859 0.000000 10 H 1.074614 6.060674 3.857952 3.042049 0.000000 11 H 1.073328 7.261099 4.960599 2.415252 1.824840 12 H 6.163111 1.824860 3.043282 5.590691 6.181505 13 H 3.492532 4.097884 2.520482 2.580826 3.975808 14 H 4.439181 3.700366 3.067993 3.331518 4.819276 15 H 2.625225 4.172954 2.578585 3.069873 2.435811 16 H 3.195659 4.942763 3.757751 2.540055 3.503073 11 12 13 14 15 11 H 0.000000 12 H 7.124525 0.000000 13 H 4.175544 3.511614 0.000000 14 H 5.277876 2.442281 1.748456 0.000000 15 H 3.696303 3.975395 2.896304 2.912190 0.000000 16 H 4.101693 4.057811 2.898347 2.295081 1.743838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893599 0.292484 -0.119379 2 6 0 1.639022 0.466888 0.237477 3 6 0 0.619746 -0.636520 0.382485 4 6 0 -0.578008 -0.452761 -0.614936 5 6 0 -1.902756 -0.348344 0.100123 6 6 0 -2.701961 0.696286 0.053968 7 1 0 3.574735 1.116557 -0.214374 8 1 0 1.272568 1.458962 0.440287 9 1 0 -2.178780 -1.204500 0.692535 10 1 0 -2.461043 1.568929 -0.525038 11 1 0 -3.630795 0.722887 0.591176 12 1 0 3.292573 -0.682578 -0.331048 13 1 0 0.236399 -0.629725 1.397663 14 1 0 1.095867 -1.596078 0.220984 15 1 0 -0.418715 0.434896 -1.214995 16 1 0 -0.600658 -1.297549 -1.295618 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1382324 1.4963480 1.4225244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7753659144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722454. 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) = -231.686908562 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697747. 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= 1.99D+01 2.55D+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= 9.87D-01 1.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-01 1.52D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.90D-03 1.23D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.23D-04 4.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 9.43D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.10D-07 1.05D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.28D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.92D-11 1.22D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-13 1.60D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.90D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698115. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 5.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-12 3.40D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 288 with 51 vectors. Isotropic polarizability for W= 0.000000 57.36 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 -- -11.17298 -11.17236 -11.16849 -11.16824 -11.15718 Alpha occ. eigenvalues -- -11.15626 -1.09690 -1.05328 -0.97449 -0.86793 Alpha occ. eigenvalues -- -0.75976 -0.75652 -0.64896 -0.64285 -0.60708 Alpha occ. eigenvalues -- -0.58638 -0.54656 -0.53001 -0.50204 -0.47306 Alpha occ. eigenvalues -- -0.46681 -0.37268 -0.35101 Alpha virt. eigenvalues -- 0.18597 0.19794 0.28383 0.29235 0.30170 Alpha virt. eigenvalues -- 0.30487 0.33409 0.34886 0.34986 0.37752 Alpha virt. eigenvalues -- 0.39315 0.40734 0.43012 0.52412 0.54095 Alpha virt. eigenvalues -- 0.59942 0.60352 0.86405 0.89352 0.94478 Alpha virt. eigenvalues -- 0.95561 0.98178 1.00741 1.03256 1.05664 Alpha virt. eigenvalues -- 1.07482 1.10046 1.11820 1.12476 1.12755 Alpha virt. eigenvalues -- 1.13656 1.19555 1.29869 1.30993 1.34219 Alpha virt. eigenvalues -- 1.34951 1.35827 1.37948 1.39978 1.40550 Alpha virt. eigenvalues -- 1.44242 1.47508 1.61492 1.64434 1.65473 Alpha virt. eigenvalues -- 1.73096 1.77091 2.00012 2.10909 2.28359 Alpha virt. eigenvalues -- 2.53097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195526 0.548013 -0.080828 0.001078 0.000010 0.000000 2 C 0.548013 5.260563 0.271700 -0.075972 0.004551 -0.000043 3 C -0.080828 0.271700 5.479292 0.216372 -0.078800 0.001484 4 C 0.001078 -0.075972 0.216372 5.484224 0.265242 -0.080173 5 C 0.000010 0.004551 -0.078800 0.265242 5.273364 0.546544 6 C 0.000000 -0.000043 0.001484 -0.080173 0.546544 5.195991 7 H 0.396044 -0.051359 0.002689 -0.000072 0.000001 0.000000 8 H -0.040686 0.398366 -0.041277 -0.000614 0.000272 0.000097 9 H 0.000000 0.000004 -0.000323 -0.040584 0.398450 -0.041103 10 H 0.000000 -0.000004 0.000015 -0.001818 -0.054957 0.399737 11 H 0.000000 0.000001 -0.000076 0.002673 -0.051096 0.395902 12 H 0.399718 -0.054804 -0.001883 0.000018 0.000000 0.000000 13 H 0.000960 -0.047568 0.386108 -0.048186 -0.002649 0.000759 14 H 0.001761 -0.050036 0.391100 -0.037381 0.002461 -0.000022 15 H 0.000642 -0.003608 -0.041513 0.393178 -0.050544 0.001552 16 H 0.000047 0.002614 -0.042806 0.385359 -0.047705 0.000896 7 8 9 10 11 12 1 C 0.396044 -0.040686 0.000000 0.000000 0.000000 0.399718 2 C -0.051359 0.398366 0.000004 -0.000004 0.000001 -0.054804 3 C 0.002689 -0.041277 -0.000323 0.000015 -0.000076 -0.001883 4 C -0.000072 -0.000614 -0.040584 -0.001818 0.002673 0.000018 5 C 0.000001 0.000272 0.398450 -0.054957 -0.051096 0.000000 6 C 0.000000 0.000097 -0.041103 0.399737 0.395902 0.000000 7 H 0.467031 -0.002070 0.000000 0.000000 0.000000 -0.021645 8 H -0.002070 0.457196 0.000004 0.000021 0.000000 0.002293 9 H 0.000000 0.000004 0.460284 0.002321 -0.002093 0.000000 10 H 0.000000 0.000021 0.002321 0.469691 -0.021601 0.000000 11 H 0.000000 0.000000 -0.002093 -0.021601 0.466587 0.000000 12 H -0.021645 0.002293 0.000000 0.000000 0.000000 0.470065 13 H -0.000064 -0.000415 0.001319 0.000036 -0.000016 0.000060 14 H 0.000056 0.002272 0.000092 0.000000 0.000001 0.002421 15 H -0.000014 0.001259 0.002206 0.002399 0.000059 0.000036 16 H 0.000001 0.000013 -0.000359 0.000068 -0.000066 -0.000003 13 14 15 16 1 C 0.000960 0.001761 0.000642 0.000047 2 C -0.047568 -0.050036 -0.003608 0.002614 3 C 0.386108 0.391100 -0.041513 -0.042806 4 C -0.048186 -0.037381 0.393178 0.385359 5 C -0.002649 0.002461 -0.050544 -0.047705 6 C 0.000759 -0.000022 0.001552 0.000896 7 H -0.000064 0.000056 -0.000014 0.000001 8 H -0.000415 0.002272 0.001259 0.000013 9 H 0.001319 0.000092 0.002206 -0.000359 10 H 0.000036 0.000000 0.002399 0.000068 11 H -0.000016 0.000001 0.000059 -0.000066 12 H 0.000060 0.002421 0.000036 -0.000003 13 H 0.496566 -0.022960 0.002305 0.002348 14 H -0.022960 0.492779 0.001959 -0.003399 15 H 0.002305 0.001959 0.484828 -0.022218 16 H 0.002348 -0.003399 -0.022218 0.496915 Mulliken charges: 1 1 C -0.422283 2 C -0.202416 3 C -0.461255 4 C -0.463344 5 C -0.205142 6 C -0.421622 7 H 0.209403 8 H 0.223270 9 H 0.219782 10 H 0.204093 11 H 0.209724 12 H 0.203725 13 H 0.231400 14 H 0.218898 15 H 0.227474 16 H 0.228295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009155 2 C 0.020854 3 C -0.010957 4 C -0.007576 5 C 0.014639 6 C -0.007805 APT charges: 1 1 C -0.141299 2 C 0.026169 3 C 0.079601 4 C 0.078311 5 C 0.038646 6 C -0.147004 7 H 0.030098 8 H 0.015978 9 H 0.009038 10 H 0.036813 11 H 0.032238 12 H 0.036163 13 H -0.014097 14 H -0.034019 15 H -0.012685 16 H -0.033951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075038 2 C 0.042148 3 C 0.031484 4 C 0.031674 5 C 0.047684 6 C -0.077953 Electronic spatial extent (au): = 871.5637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0470 Y= -0.1977 Z= 0.0108 Tot= 0.2035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3027 YY= -36.7250 ZZ= -41.0810 XY= -0.4532 XZ= -1.8421 YZ= -0.5763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2665 YY= 2.3112 ZZ= -2.0448 XY= -0.4532 XZ= -1.8421 YZ= -0.5763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2634 YYY= 0.5629 ZZZ= 0.0582 XYY= 0.9923 XXY= 2.6091 XXZ= 1.8320 XZZ= -2.7377 YZZ= -1.3068 YYZ= -1.0536 XYZ= 2.4145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.4541 YYYY= -135.3205 ZZZZ= -90.2342 XXXY= -7.3415 XXXZ= -37.3223 YYYX= 0.1728 YYYZ= -0.8586 ZZZX= -1.4710 ZZZY= -1.0226 XXYY= -173.9766 XXZZ= -193.8958 YYZZ= -37.8623 XXYZ= -3.0050 YYXZ= 0.2164 ZZXY= -0.4955 N-N= 2.137753659144D+02 E-N=-9.657353230479D+02 KE= 2.312744459296D+02 Exact polarizability: 80.921 -9.590 56.093 -9.577 -1.828 35.072 Approx polarizability: 58.829 -8.649 50.802 -8.380 -1.771 31.530 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -100.5879 -6.5978 -3.7188 -2.6669 -0.0002 0.0007 Low frequencies --- 0.0008 91.1736 105.2897 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.7538634 1.1962082 4.2227066 Diagonal vibrational hyperpolarizability: -3.2046681 -8.1516780 -16.8671500 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 -- -100.5878 91.1735 105.2895 Red. masses -- 2.4431 2.3467 2.4203 Frc consts -- 0.0146 0.0115 0.0158 IR Inten -- 0.1002 0.0462 0.0140 Raman Activ -- 1.2166 4.5785 10.6513 Depolar (P) -- 0.7332 0.7492 0.7426 Depolar (U) -- 0.8461 0.8566 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.15 0.03 0.06 -0.01 0.19 0.10 -0.03 0.10 2 6 -0.09 -0.02 0.04 -0.04 0.04 -0.18 0.06 -0.02 -0.06 3 6 0.04 -0.15 -0.09 -0.03 0.05 -0.08 0.05 -0.03 -0.12 4 6 -0.02 -0.15 -0.01 -0.05 -0.07 -0.07 -0.05 0.08 0.02 5 6 0.04 0.07 0.07 -0.02 -0.04 -0.02 0.02 0.09 0.15 6 6 0.10 0.11 -0.03 0.07 0.03 0.13 -0.18 -0.08 -0.08 7 1 -0.15 0.22 0.12 0.05 -0.01 0.14 0.12 -0.03 0.18 8 1 -0.19 -0.08 0.15 -0.12 0.09 -0.53 0.04 -0.02 -0.11 9 1 0.03 0.19 0.23 -0.06 -0.08 -0.08 0.22 0.20 0.41 10 1 0.11 0.01 -0.19 0.11 0.07 0.20 -0.39 -0.19 -0.34 11 1 0.14 0.25 0.03 0.10 0.06 0.19 -0.13 -0.10 -0.01 12 1 0.03 0.21 -0.07 0.15 -0.05 0.56 0.13 -0.03 0.16 13 1 0.08 -0.37 -0.07 -0.02 0.14 -0.07 0.14 -0.15 -0.09 14 1 0.15 -0.06 -0.26 -0.01 0.03 0.02 0.03 -0.01 -0.27 15 1 0.03 -0.26 -0.16 -0.09 -0.11 -0.14 -0.08 0.10 0.03 16 1 -0.18 -0.25 0.11 -0.05 -0.12 0.00 -0.16 0.11 -0.02 4 5 6 A A A Frequencies -- 311.5505 364.9863 434.3162 Red. masses -- 1.9963 2.1301 2.0617 Frc consts -- 0.1142 0.1672 0.2291 IR Inten -- 1.1936 0.2618 0.0599 Raman Activ -- 6.9983 5.8342 5.1503 Depolar (P) -- 0.7083 0.6189 0.2113 Depolar (U) -- 0.8293 0.7646 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.01 0.11 0.00 0.00 -0.08 -0.08 0.02 2 6 -0.02 0.08 0.09 0.13 0.07 0.06 -0.06 0.11 -0.01 3 6 -0.06 0.11 -0.04 0.05 0.08 -0.07 0.02 0.04 -0.07 4 6 0.01 -0.04 -0.15 -0.10 -0.11 0.02 -0.03 0.07 0.08 5 6 0.12 0.02 0.01 -0.15 -0.05 -0.01 -0.01 -0.12 0.10 6 6 0.03 -0.05 0.05 -0.05 0.03 0.00 0.14 -0.02 -0.08 7 1 0.10 -0.23 0.11 0.24 -0.08 0.26 0.09 -0.22 0.01 8 1 0.11 0.09 0.26 0.28 0.06 0.37 -0.01 0.12 0.00 9 1 0.33 0.12 0.26 -0.29 -0.08 -0.13 -0.08 -0.11 0.07 10 1 -0.21 -0.13 -0.18 0.10 0.07 0.11 0.41 -0.13 -0.12 11 1 0.18 -0.03 0.31 -0.11 0.08 -0.10 0.05 0.21 -0.24 12 1 -0.29 -0.15 -0.15 -0.04 0.00 -0.31 -0.29 -0.17 0.05 13 1 -0.18 0.13 -0.09 0.11 -0.01 -0.04 0.13 -0.20 -0.03 14 1 -0.02 0.12 0.07 0.09 0.11 -0.13 0.12 0.13 -0.29 15 1 -0.01 -0.13 -0.29 -0.17 -0.23 -0.18 -0.17 0.22 0.26 16 1 0.00 -0.17 0.02 -0.11 -0.25 0.20 0.04 0.23 -0.12 7 8 9 A A A Frequencies -- 476.2397 683.0455 750.8781 Red. masses -- 1.7292 1.5044 1.5104 Frc consts -- 0.2311 0.4135 0.5018 IR Inten -- 1.9736 2.7153 25.4670 Raman Activ -- 1.8673 14.7299 6.6036 Depolar (P) -- 0.7488 0.5179 0.7473 Depolar (U) -- 0.8563 0.6824 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 2 6 0.05 -0.10 -0.01 -0.06 -0.04 -0.10 0.05 -0.03 0.12 3 6 -0.11 0.03 0.00 -0.04 0.03 -0.05 -0.06 0.03 -0.03 4 6 -0.08 0.03 -0.04 0.03 0.01 0.06 -0.06 0.04 -0.05 5 6 -0.02 -0.09 0.06 0.10 0.06 0.06 0.06 0.02 0.09 6 6 0.09 -0.01 -0.03 0.02 -0.03 -0.02 0.03 -0.03 -0.01 7 1 -0.05 0.20 0.21 0.03 -0.01 0.48 -0.15 0.10 -0.50 8 1 0.07 -0.12 0.15 0.00 -0.08 0.19 0.02 0.03 -0.18 9 1 0.06 0.01 0.23 -0.03 -0.09 -0.20 0.00 -0.11 -0.13 10 1 0.17 -0.18 -0.25 0.13 0.13 0.27 0.22 0.04 0.18 11 1 0.15 0.26 0.07 -0.21 -0.29 -0.39 -0.18 -0.14 -0.37 12 1 0.24 0.18 -0.20 -0.06 0.06 -0.29 0.17 0.00 0.28 13 1 -0.18 0.32 -0.03 0.00 0.25 -0.03 -0.18 -0.10 -0.08 14 1 -0.28 -0.10 0.25 -0.10 -0.04 0.13 -0.09 0.03 -0.12 15 1 -0.18 0.15 0.11 0.04 -0.08 -0.07 -0.11 -0.10 -0.26 16 1 0.01 0.13 -0.18 -0.11 -0.07 0.16 -0.20 -0.12 0.14 10 11 12 A A A Frequencies -- 884.4242 956.4805 1030.4852 Red. masses -- 1.6578 2.6961 1.8315 Frc consts -- 0.7640 1.4532 1.1459 IR Inten -- 3.9385 0.5858 4.4836 Raman Activ -- 8.3057 2.1552 15.2005 Depolar (P) -- 0.2922 0.7015 0.2705 Depolar (U) -- 0.4523 0.8246 0.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.05 -0.02 0.02 0.04 -0.01 2 6 0.02 0.07 0.03 0.05 0.15 -0.03 0.00 0.03 -0.05 3 6 0.07 -0.09 -0.02 -0.18 -0.13 0.07 0.05 -0.10 0.14 4 6 0.03 -0.08 -0.13 -0.15 -0.06 0.06 -0.07 0.14 -0.10 5 6 -0.03 0.02 0.11 0.11 0.05 -0.06 -0.01 -0.01 0.00 6 6 -0.05 0.03 0.01 0.08 -0.02 -0.04 -0.02 -0.04 0.03 7 1 0.16 -0.13 -0.12 0.39 -0.18 0.00 0.26 -0.15 0.19 8 1 -0.10 0.02 0.03 0.08 0.16 0.01 -0.13 -0.03 0.02 9 1 -0.13 -0.01 0.02 0.01 0.09 -0.05 0.28 -0.17 -0.11 10 1 0.08 0.05 0.09 -0.22 0.13 0.08 0.32 -0.21 -0.09 11 1 -0.21 0.01 -0.25 0.12 -0.42 0.05 -0.07 0.32 -0.09 12 1 -0.21 -0.08 0.06 -0.17 -0.06 -0.01 -0.20 -0.06 -0.02 13 1 -0.20 0.31 -0.12 -0.08 -0.26 0.11 0.07 -0.09 0.15 14 1 0.11 -0.15 0.47 -0.12 -0.08 -0.08 -0.03 -0.12 0.03 15 1 0.03 0.14 0.20 -0.01 0.08 0.31 0.10 -0.11 -0.41 16 1 -0.09 0.17 -0.43 -0.24 0.13 -0.17 -0.19 -0.14 0.24 13 14 15 A A A Frequencies -- 1054.4919 1072.8946 1110.3512 Red. masses -- 2.5967 1.5914 1.2489 Frc consts -- 1.7012 1.0793 0.9072 IR Inten -- 1.4883 1.1498 92.4669 Raman Activ -- 7.9222 8.0552 1.3286 Depolar (P) -- 0.6734 0.2826 0.7170 Depolar (U) -- 0.8048 0.4407 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.02 -0.06 -0.02 0.04 -0.02 0.14 2 6 -0.02 -0.06 0.03 -0.02 0.00 -0.03 -0.01 0.01 -0.02 3 6 0.24 0.03 0.03 0.01 0.05 0.14 0.00 0.00 0.02 4 6 -0.24 0.04 -0.01 -0.04 -0.05 -0.13 0.00 0.00 -0.01 5 6 0.06 0.02 -0.06 0.02 0.02 0.04 0.00 0.00 0.00 6 6 0.09 -0.02 -0.05 0.00 0.02 0.02 0.01 0.01 0.02 7 1 -0.15 0.04 -0.11 -0.23 0.17 0.35 -0.14 0.06 -0.42 8 1 -0.12 -0.12 0.10 0.28 0.12 -0.08 -0.05 0.05 -0.30 9 1 -0.06 0.06 -0.06 -0.01 0.03 0.04 0.01 -0.02 -0.03 10 1 -0.24 0.13 0.05 0.00 0.01 0.01 -0.03 -0.06 -0.09 11 1 0.19 -0.37 0.14 -0.15 -0.10 -0.24 -0.05 -0.01 -0.07 12 1 -0.04 -0.01 0.04 0.34 0.11 -0.08 -0.18 0.09 -0.79 13 1 0.25 0.35 0.04 0.07 -0.33 0.16 0.02 -0.04 0.02 14 1 0.12 -0.06 0.24 0.29 0.24 -0.17 0.04 0.02 0.00 15 1 -0.38 0.07 0.01 -0.03 0.10 0.10 0.01 0.00 0.00 16 1 -0.29 0.04 -0.02 0.04 0.07 -0.28 -0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 1110.9148 1165.5089 1170.7739 Red. masses -- 1.2456 1.1860 1.2274 Frc consts -- 0.9057 0.9493 0.9912 IR Inten -- 60.8224 1.8025 2.1255 Raman Activ -- 1.7478 2.5591 8.2953 Depolar (P) -- 0.7043 0.7392 0.6771 Depolar (U) -- 0.8265 0.8500 0.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 0.02 0.02 -0.01 0.02 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.03 -0.02 0.11 3 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.01 0.01 5 6 -0.01 -0.01 -0.02 -0.05 -0.04 -0.07 -0.02 -0.02 -0.01 6 6 0.07 0.06 0.11 0.03 0.03 0.05 0.02 0.01 0.00 7 1 0.04 -0.02 0.02 0.05 -0.04 -0.16 0.16 -0.07 0.47 8 1 -0.03 -0.03 0.06 -0.04 -0.08 0.20 -0.24 0.05 -0.74 9 1 -0.14 -0.12 -0.25 0.30 0.31 0.60 0.01 0.09 0.16 10 1 -0.38 -0.32 -0.64 0.05 0.10 0.16 -0.05 0.06 0.04 11 1 -0.21 -0.18 -0.35 -0.23 -0.23 -0.39 -0.02 -0.12 -0.06 12 1 -0.01 -0.02 0.12 -0.09 -0.03 0.06 -0.09 0.01 -0.17 13 1 0.00 0.04 -0.02 0.08 0.01 0.04 -0.06 -0.01 -0.04 14 1 -0.04 -0.02 0.00 -0.08 -0.03 -0.06 -0.02 -0.02 0.04 15 1 0.01 -0.01 0.00 -0.06 -0.01 -0.06 -0.09 -0.01 -0.04 16 1 0.02 -0.02 0.04 0.16 -0.02 0.02 0.04 -0.01 0.04 19 20 21 A A A Frequencies -- 1219.2820 1276.9653 1389.4257 Red. masses -- 1.4880 1.7669 1.2700 Frc consts -- 1.3034 1.6975 1.4445 IR Inten -- 6.2338 1.1790 0.6776 Raman Activ -- 6.2923 1.2581 8.4453 Depolar (P) -- 0.3701 0.5007 0.7027 Depolar (U) -- 0.5403 0.6673 0.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.01 0.06 -0.01 0.03 0.05 0.00 2 6 -0.01 -0.07 -0.03 0.00 -0.11 0.03 -0.03 -0.09 -0.02 3 6 -0.01 0.04 0.07 -0.01 0.12 0.00 -0.02 0.07 0.01 4 6 0.04 0.01 -0.09 -0.06 -0.12 0.01 0.03 0.02 0.01 5 6 -0.01 -0.02 0.11 0.08 0.07 -0.05 -0.05 -0.02 0.00 6 6 0.02 0.02 -0.05 -0.07 -0.02 0.04 0.03 -0.01 -0.01 7 1 0.25 -0.14 -0.08 0.21 -0.12 -0.06 0.21 -0.10 -0.06 8 1 -0.23 -0.17 0.09 -0.26 -0.19 -0.06 -0.05 -0.12 0.04 9 1 -0.43 -0.01 -0.07 0.28 -0.08 -0.17 -0.03 0.02 0.07 10 1 -0.24 0.16 0.06 0.26 -0.15 -0.03 -0.03 0.00 -0.01 11 1 0.11 -0.19 0.13 -0.13 0.31 -0.10 0.06 -0.11 0.05 12 1 -0.27 -0.07 0.02 -0.25 -0.07 0.07 -0.12 -0.03 0.02 13 1 0.08 -0.16 0.10 0.33 0.04 0.13 -0.31 -0.16 -0.10 14 1 -0.18 0.01 -0.24 -0.09 0.12 -0.20 0.52 0.31 0.10 15 1 -0.23 0.03 -0.14 0.08 0.06 0.31 0.27 -0.02 0.02 16 1 0.39 -0.07 0.01 0.06 0.07 -0.23 -0.52 0.05 -0.01 22 23 24 A A A Frequencies -- 1406.6013 1457.2510 1464.7406 Red. masses -- 1.1561 1.2575 1.2666 Frc consts -- 1.3477 1.5734 1.6010 IR Inten -- 0.4150 2.8604 0.5862 Raman Activ -- 25.0322 22.2562 22.9645 Depolar (P) -- 0.6275 0.5182 0.3935 Depolar (U) -- 0.7711 0.6826 0.5648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.07 0.09 0.03 2 6 0.02 0.01 0.03 0.01 0.02 -0.01 0.03 -0.09 -0.02 3 6 -0.03 0.01 -0.01 0.05 0.04 0.04 0.01 -0.02 -0.01 4 6 0.01 0.01 -0.05 0.07 -0.02 0.00 0.00 0.01 0.00 5 6 -0.06 -0.03 0.04 0.01 0.04 -0.05 0.01 0.01 -0.01 6 6 0.04 0.00 -0.02 0.00 -0.07 0.04 0.00 -0.01 0.01 7 1 -0.08 0.04 0.00 -0.06 0.04 0.04 0.01 0.01 0.00 8 1 0.06 0.04 -0.07 -0.04 -0.01 0.01 0.81 0.23 -0.19 9 1 -0.06 -0.02 0.06 -0.48 0.34 0.15 -0.06 0.05 0.01 10 1 -0.06 0.04 0.02 0.22 -0.19 -0.05 0.04 -0.03 -0.01 11 1 0.06 -0.17 0.04 -0.01 0.04 0.01 -0.01 0.02 0.00 12 1 -0.04 -0.01 0.03 -0.03 -0.01 -0.01 -0.43 -0.07 0.11 13 1 0.53 0.21 0.20 -0.14 -0.07 -0.03 0.01 0.00 -0.01 14 1 -0.21 -0.06 -0.11 -0.41 -0.14 -0.21 0.01 -0.04 0.04 15 1 0.64 -0.07 0.01 -0.14 0.01 -0.02 -0.07 0.01 -0.01 16 1 -0.28 0.03 -0.07 -0.47 0.07 -0.10 0.08 -0.02 0.03 25 26 27 A A A Frequencies -- 1473.4348 1499.6409 1614.2401 Red. masses -- 1.2653 1.2506 1.1790 Frc consts -- 1.6185 1.6570 1.8101 IR Inten -- 0.4827 0.6035 1.1768 Raman Activ -- 8.9902 10.2865 30.6494 Depolar (P) -- 0.6167 0.5198 0.3773 Depolar (U) -- 0.7629 0.6840 0.5478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 2 6 0.01 0.00 -0.01 0.00 0.00 0.02 0.08 0.01 -0.02 3 6 0.03 0.03 0.04 -0.10 -0.05 -0.01 -0.02 0.01 0.00 4 6 0.08 -0.04 0.01 0.09 0.02 -0.01 0.02 -0.01 0.01 5 6 -0.02 -0.06 0.02 0.02 0.00 -0.02 -0.06 0.05 0.01 6 6 0.00 0.08 -0.03 -0.01 -0.01 0.01 0.00 0.02 -0.01 7 1 -0.05 0.03 0.03 0.04 -0.03 -0.04 -0.37 0.30 0.13 8 1 0.07 0.02 -0.01 -0.02 0.00 0.00 -0.17 -0.10 0.05 9 1 0.50 -0.33 -0.11 -0.11 0.07 0.01 0.17 -0.07 -0.07 10 1 -0.28 0.21 0.04 -0.01 -0.02 -0.02 0.35 -0.17 -0.12 11 1 0.00 0.06 -0.01 -0.02 0.09 -0.01 0.09 -0.43 0.16 12 1 -0.08 -0.02 0.01 0.05 0.01 0.02 -0.39 -0.18 0.09 13 1 -0.08 -0.06 -0.01 0.55 0.17 0.24 0.02 -0.15 0.02 14 1 -0.31 -0.11 -0.17 0.35 0.14 0.15 0.06 0.01 0.14 15 1 -0.31 0.03 0.00 -0.55 0.05 -0.14 -0.11 -0.03 -0.07 16 1 -0.46 0.05 -0.09 -0.26 0.03 -0.02 0.06 0.05 -0.07 28 29 30 A A A Frequencies -- 1617.0297 1651.2516 1659.0679 Red. masses -- 1.1804 1.0814 1.0926 Frc consts -- 1.8186 1.7372 1.7719 IR Inten -- 2.6146 1.1489 15.1120 Raman Activ -- 8.5703 13.1523 10.1611 Depolar (P) -- 0.7495 0.7486 0.7495 Depolar (U) -- 0.8568 0.8562 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.08 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.02 0.00 0.00 0.01 0.05 -0.03 0.01 0.04 -0.04 4 6 0.02 -0.02 0.01 -0.02 0.00 0.05 0.02 0.00 -0.06 5 6 -0.06 0.05 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 6 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.35 -0.29 -0.13 0.06 -0.05 -0.02 0.06 -0.05 -0.03 8 1 0.17 0.09 -0.04 0.03 0.01 0.01 0.01 0.01 0.01 9 1 0.18 -0.08 -0.07 -0.04 0.01 0.00 0.02 0.00 0.01 10 1 0.38 -0.18 -0.13 -0.10 0.04 0.03 0.04 -0.02 -0.01 11 1 0.10 -0.46 0.17 -0.02 0.11 -0.04 0.01 -0.05 0.01 12 1 0.37 0.18 -0.08 0.06 0.03 0.00 0.08 0.04 -0.01 13 1 0.02 0.08 0.00 0.16 -0.47 0.05 0.17 -0.44 0.04 14 1 -0.09 -0.04 -0.07 -0.14 -0.13 0.47 -0.17 -0.14 0.43 15 1 -0.11 -0.04 -0.08 0.05 -0.28 -0.38 -0.03 0.31 0.41 16 1 0.03 0.07 -0.10 0.05 0.30 -0.35 -0.11 -0.32 0.38 31 32 33 A A A Frequencies -- 1855.1265 1857.9904 3205.5406 Red. masses -- 4.0115 4.0462 1.0606 Frc consts -- 8.1341 8.2298 6.4209 IR Inten -- 2.8302 17.0117 32.1977 Raman Activ -- 51.1955 4.4724 20.7746 Depolar (P) -- 0.1357 0.6501 0.6175 Depolar (U) -- 0.2390 0.7879 0.7635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.02 0.06 0.26 -0.03 -0.07 0.00 0.00 0.00 2 6 0.24 0.00 -0.06 -0.29 0.00 0.08 0.00 0.00 0.00 3 6 -0.03 -0.01 0.01 0.04 0.00 -0.01 0.00 -0.04 0.04 4 6 0.02 -0.03 0.00 0.03 -0.02 -0.01 0.00 0.02 0.04 5 6 -0.20 0.21 0.02 -0.17 0.18 0.01 0.00 0.00 0.00 6 6 0.17 -0.21 0.00 0.14 -0.17 0.00 0.00 0.00 0.00 7 1 0.09 -0.29 -0.05 -0.11 0.34 0.06 0.00 0.01 0.00 8 1 -0.16 -0.20 0.03 0.20 0.25 -0.03 0.00 -0.01 0.00 9 1 0.27 -0.01 -0.16 0.23 -0.01 -0.13 0.00 0.00 0.00 10 1 -0.35 0.02 0.20 -0.29 0.01 0.17 0.00 -0.01 0.00 11 1 0.10 0.29 -0.21 0.09 0.23 -0.17 0.01 0.00 0.00 12 1 0.22 0.26 -0.03 -0.26 -0.31 0.04 0.00 -0.01 0.00 13 1 -0.08 -0.05 -0.01 0.08 0.09 0.01 0.23 -0.02 -0.57 14 1 0.08 0.05 -0.02 -0.12 -0.07 -0.02 -0.22 0.44 0.09 15 1 -0.11 0.02 0.03 -0.11 0.03 0.03 0.03 0.19 -0.11 16 1 0.12 0.00 -0.03 0.08 0.00 -0.02 -0.01 -0.45 -0.35 34 35 36 A A A Frequencies -- 3209.0208 3244.7502 3255.8308 Red. masses -- 1.0636 1.0979 1.1014 Frc consts -- 6.4531 6.8102 6.8790 IR Inten -- 7.1474 12.1789 20.5363 Raman Activ -- 130.1510 45.9544 79.3107 Depolar (P) -- 0.1094 0.5292 0.6966 Depolar (U) -- 0.1971 0.6922 0.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.01 0.01 -0.04 0.03 -0.04 -0.04 -0.03 0.05 0.03 4 6 0.00 0.02 0.05 0.01 0.06 -0.02 0.01 0.06 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 8 1 0.01 -0.03 -0.01 0.02 -0.07 -0.01 -0.05 0.14 0.03 9 1 0.00 0.02 -0.01 0.03 0.10 -0.06 0.03 0.10 -0.07 10 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 11 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 12 1 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 13 1 -0.23 0.01 0.57 -0.13 -0.01 0.36 0.10 0.01 -0.27 14 1 0.08 -0.15 -0.04 -0.24 0.50 0.09 0.27 -0.55 -0.10 15 1 0.06 0.33 -0.20 -0.11 -0.57 0.38 -0.08 -0.44 0.30 16 1 -0.01 -0.52 -0.40 0.00 -0.13 -0.12 -0.01 -0.34 -0.28 37 38 39 A A A Frequencies -- 3302.1964 3304.6858 3315.3337 Red. masses -- 1.0731 1.0690 1.0810 Frc consts -- 6.8942 6.8784 7.0008 IR Inten -- 17.4095 23.5556 5.2874 Raman Activ -- 24.1582 21.0386 124.5506 Depolar (P) -- 0.7340 0.4415 0.1477 Depolar (U) -- 0.8466 0.6125 0.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 -0.02 -0.05 0.04 0.00 0.01 -0.01 0.00 0.04 -0.02 6 6 0.03 -0.02 0.00 -0.01 0.00 0.00 0.03 -0.06 0.01 7 1 0.06 0.07 -0.01 0.32 0.40 -0.04 -0.01 -0.01 0.00 8 1 0.05 -0.14 -0.03 0.24 -0.64 -0.13 0.01 -0.02 0.00 9 1 0.20 0.62 -0.43 -0.04 -0.11 0.08 -0.14 -0.43 0.30 10 1 0.08 0.29 -0.19 -0.02 -0.05 0.04 0.16 0.57 -0.38 11 1 -0.39 0.00 0.23 0.08 0.00 -0.05 -0.38 0.00 0.22 12 1 0.03 -0.06 -0.01 0.16 -0.40 -0.09 -0.01 0.02 0.00 13 1 0.01 0.00 -0.03 0.02 0.00 -0.05 0.00 0.00 0.01 14 1 0.00 -0.01 0.00 0.05 -0.11 -0.02 0.00 -0.01 0.00 15 1 0.02 0.11 -0.07 -0.01 -0.05 0.04 -0.01 -0.03 0.02 16 1 0.00 0.05 0.05 0.00 -0.03 -0.03 0.00 -0.04 -0.03 40 41 42 A A A Frequencies -- 3316.8188 3385.8264 3385.9136 Red. masses -- 1.0853 1.1139 1.1139 Frc consts -- 7.0350 7.5236 7.5240 IR Inten -- 4.7493 10.2856 33.9712 Raman Activ -- 119.3374 83.1051 63.1072 Depolar (P) -- 0.1399 0.5069 0.7454 Depolar (U) -- 0.2455 0.6727 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 -0.07 0.00 -0.02 -0.07 0.00 2 6 0.03 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.05 0.03 -0.04 -0.05 -0.03 0.04 7 1 0.23 0.29 -0.03 0.35 0.42 -0.05 0.34 0.41 -0.05 8 1 -0.22 0.60 0.12 -0.04 0.11 0.02 -0.04 0.11 0.02 9 1 0.00 0.00 0.00 -0.03 -0.09 0.06 0.03 0.09 -0.06 10 1 0.01 0.03 -0.02 -0.09 -0.35 0.22 0.09 0.36 -0.23 11 1 -0.02 0.00 0.01 -0.47 0.02 0.27 0.48 -0.02 -0.27 12 1 0.24 -0.60 -0.13 -0.17 0.39 0.09 -0.16 0.38 0.08 13 1 -0.02 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 14 1 -0.02 0.05 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 15 1 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.02 -0.01 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 ------------------- - 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 -- 162.031201206.097231268.68912 X 0.99997 -0.00553 -0.00557 Y 0.00531 0.99926 -0.03809 Z 0.00578 0.03806 0.99926 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.53455 0.07181 0.06827 Rotational constants (GHZ): 11.13823 1.49635 1.42252 1 imaginary frequencies ignored. Zero-point vibrational energy 401597.0 (Joules/Mol) 95.98398 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.18 151.49 448.25 525.13 624.88 (Kelvin) 685.20 982.75 1080.34 1272.49 1376.16 1482.64 1517.18 1543.65 1597.55 1598.36 1676.91 1684.48 1754.27 1837.27 1999.07 2023.78 2096.66 2107.43 2119.94 2157.65 2322.53 2326.54 2375.78 2387.03 2669.11 2673.23 4612.05 4617.06 4668.47 4684.41 4751.12 4754.70 4770.02 4772.16 4871.44 4871.57 Zero-point correction= 0.152960 (Hartree/Particle) Thermal correction to Energy= 0.159108 Thermal correction to Enthalpy= 0.160052 Thermal correction to Gibbs Free Energy= 0.122700 Sum of electronic and zero-point Energies= -231.533948 Sum of electronic and thermal Energies= -231.527800 Sum of electronic and thermal Enthalpies= -231.526856 Sum of electronic and thermal Free Energies= -231.564208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.842 21.390 78.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.008 Vibrational 98.064 15.428 12.476 Vibration 1 0.602 1.955 3.635 Vibration 2 0.605 1.945 3.354 Vibration 3 0.700 1.652 1.354 Vibration 4 0.738 1.544 1.101 Vibration 5 0.795 1.395 0.845 Vibration 6 0.833 1.303 0.720 Q Log10(Q) Ln(Q) Total Bot 0.364600D-56 -56.438183 -129.953718 Total V=0 0.828852D+14 13.918477 32.048478 Vib (Bot) 0.699851D-69 -69.154995 -159.235260 Vib (Bot) 1 0.225463D+01 0.353076 0.812988 Vib (Bot) 2 0.194713D+01 0.289395 0.666357 Vib (Bot) 3 0.606394D+00 -0.217245 -0.500225 Vib (Bot) 4 0.500510D+00 -0.300587 -0.692128 Vib (Bot) 5 0.399825D+00 -0.398130 -0.916728 Vib (Bot) 6 0.352312D+00 -0.453072 -1.043238 Vib (V=0) 0.159098D+02 1.201665 2.766936 Vib (V=0) 1 0.280941D+01 0.448615 1.032975 Vib (V=0) 2 0.251030D+01 0.399726 0.920404 Vib (V=0) 3 0.128595D+01 0.109223 0.251496 Vib (V=0) 4 0.120747D+01 0.081875 0.188525 Vib (V=0) 5 0.114020D+01 0.056982 0.131207 Vib (V=0) 6 0.111166D+01 0.045971 0.105851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.178244D+06 5.251015 12.090908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046955 -0.000007187 0.000050197 2 6 -0.000039038 0.000019104 0.000001325 3 6 -0.000017783 -0.000019241 -0.000038204 4 6 -0.000018484 0.000023068 0.000030664 5 6 0.000065385 -0.000002293 -0.000027482 6 6 -0.000005019 -0.000049192 -0.000037434 7 1 0.000020211 -0.000007981 -0.000012078 8 1 -0.000011907 0.000007036 -0.000020064 9 1 -0.000006537 0.000018822 0.000032289 10 1 -0.000010899 -0.000005934 0.000021603 11 1 -0.000026919 0.000002778 0.000011501 12 1 0.000012247 0.000013820 -0.000017301 13 1 0.000023717 0.000027325 -0.000008351 14 1 0.000025695 -0.000018042 -0.000012931 15 1 -0.000032903 0.000000094 0.000019044 16 1 -0.000024722 -0.000002179 0.000007223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065385 RMS 0.000024551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083661 RMS 0.000022258 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 --- -0.00306 0.00258 0.00277 0.02461 0.02475 Eigenvalues --- 0.03713 0.03723 0.04812 0.04995 0.05181 Eigenvalues --- 0.05262 0.05266 0.05291 0.08868 0.09528 Eigenvalues --- 0.12724 0.12749 0.13307 0.13550 0.14332 Eigenvalues --- 0.14755 0.15887 0.16110 0.19671 0.19875 Eigenvalues --- 0.23308 0.23403 0.29663 0.32399 0.32936 Eigenvalues --- 0.36584 0.36762 0.37557 0.37800 0.38828 Eigenvalues --- 0.38912 0.39531 0.39538 0.39963 0.39971 Eigenvalues --- 0.74240 0.74303 Eigenvectors required to have negative eigenvalues: D11 D13 D12 D17 D14 1 0.34414 0.33821 0.33544 0.33458 0.33444 D19 D16 D18 D15 D8 1 0.32864 0.32850 0.32588 0.32574 -0.02228 Angle between quadratic step and forces= 85.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174487 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48679 0.00008 0.00000 0.00010 0.00010 2.48689 R2 2.02833 0.00002 0.00000 0.00005 0.00005 2.02837 R3 2.03067 0.00001 0.00000 0.00002 0.00002 2.03069 R4 2.85183 0.00000 0.00000 0.00002 0.00002 2.85186 R5 2.03497 0.00001 0.00000 0.00002 0.00002 2.03499 R6 2.96587 0.00008 0.00000 0.00016 0.00016 2.96602 R7 2.05067 0.00000 0.00000 0.00001 0.00001 2.05068 R8 2.04713 -0.00001 0.00000 0.00000 0.00000 2.04713 R9 2.85165 -0.00002 0.00000 -0.00002 -0.00002 2.85163 R10 2.04700 0.00000 0.00000 0.00002 0.00002 2.04702 R11 2.05060 0.00000 0.00000 0.00001 0.00001 2.05061 R12 2.48706 0.00007 0.00000 0.00008 0.00008 2.48715 R13 2.03542 0.00001 0.00000 0.00002 0.00002 2.03545 R14 2.03073 0.00001 0.00000 0.00003 0.00003 2.03075 R15 2.02830 0.00002 0.00000 0.00004 0.00004 2.02834 A1 2.12615 0.00000 0.00000 0.00002 0.00002 2.12617 A2 2.12661 0.00000 0.00000 0.00000 0.00000 2.12662 A3 2.03042 -0.00001 0.00000 -0.00002 -0.00002 2.03040 A4 2.18104 0.00002 0.00000 0.00007 0.00007 2.18111 A5 2.09162 0.00001 0.00000 0.00003 0.00003 2.09165 A6 2.01048 -0.00003 0.00000 -0.00010 -0.00010 2.01038 A7 1.94848 0.00003 0.00000 0.00022 0.00022 1.94870 A8 1.90065 -0.00002 0.00000 -0.00003 -0.00003 1.90063 A9 1.91396 -0.00003 0.00000 -0.00026 -0.00026 1.91369 A10 1.90096 0.00001 0.00000 0.00017 0.00017 1.90113 A11 1.92238 0.00001 0.00000 0.00003 0.00003 1.92241 A12 1.87578 -0.00001 0.00000 -0.00014 -0.00014 1.87564 A13 1.95727 0.00002 0.00000 0.00013 0.00013 1.95740 A14 1.91321 0.00002 0.00000 0.00020 0.00020 1.91342 A15 1.90014 0.00001 0.00000 0.00009 0.00009 1.90024 A16 1.91228 -0.00003 0.00000 -0.00019 -0.00019 1.91209 A17 1.91005 -0.00001 0.00000 -0.00016 -0.00016 1.90990 A18 1.86873 -0.00001 0.00000 -0.00009 -0.00009 1.86864 A19 2.17901 0.00001 0.00000 0.00002 0.00002 2.17903 A20 2.01595 -0.00002 0.00000 -0.00005 -0.00005 2.01589 A21 2.08815 0.00001 0.00000 0.00005 0.00005 2.08820 A22 2.12623 0.00000 0.00000 0.00001 0.00001 2.12623 A23 2.12660 0.00000 0.00000 0.00001 0.00001 2.12660 A24 2.03036 0.00000 0.00000 -0.00002 -0.00002 2.03034 D1 3.13298 0.00002 0.00000 0.00051 0.00051 3.13349 D2 0.00265 0.00001 0.00000 0.00001 0.00001 0.00266 D3 -0.00930 -0.00001 0.00000 -0.00005 -0.00005 -0.00936 D4 -3.13963 -0.00003 0.00000 -0.00056 -0.00056 -3.14019 D5 -2.06216 0.00000 0.00000 -0.00072 -0.00072 -2.06288 D6 2.12144 -0.00003 0.00000 -0.00104 -0.00104 2.12040 D7 0.07337 0.00001 0.00000 -0.00071 -0.00071 0.07265 D8 1.06863 0.00001 0.00000 -0.00023 -0.00023 1.06840 D9 -1.03095 -0.00002 0.00000 -0.00056 -0.00056 -1.03151 D10 -3.07903 0.00002 0.00000 -0.00023 -0.00023 -3.07925 D11 -2.11924 0.00000 0.00000 -0.00224 -0.00224 -2.12148 D12 0.00886 -0.00001 0.00000 -0.00226 -0.00226 0.00660 D13 2.04773 0.00000 0.00000 -0.00219 -0.00219 2.04554 D14 -0.01984 0.00001 0.00000 -0.00203 -0.00203 -0.02186 D15 2.10826 0.00000 0.00000 -0.00204 -0.00204 2.10622 D16 -2.13606 0.00001 0.00000 -0.00198 -0.00198 -2.13803 D17 2.03326 0.00002 0.00000 -0.00207 -0.00207 2.03119 D18 -2.12183 0.00000 0.00000 -0.00209 -0.00209 -2.12392 D19 -0.08296 0.00001 0.00000 -0.00203 -0.00203 -0.08499 D20 2.06907 0.00001 0.00000 0.00019 0.00019 2.06925 D21 -1.05911 -0.00001 0.00000 -0.00066 -0.00066 -1.05978 D22 -0.05956 -0.00001 0.00000 -0.00002 -0.00002 -0.05958 D23 3.09544 -0.00003 0.00000 -0.00087 -0.00087 3.09457 D24 -2.10361 0.00003 0.00000 0.00028 0.00028 -2.10332 D25 1.05140 0.00000 0.00000 -0.00057 -0.00057 1.05083 D26 0.01329 0.00001 0.00000 -0.00014 -0.00014 0.01315 D27 -3.13006 -0.00003 0.00000 -0.00080 -0.00080 -3.13086 D28 3.14096 0.00003 0.00000 0.00074 0.00074 -3.14148 D29 -0.00240 -0.00001 0.00000 0.00008 0.00008 -0.00231 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003967 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-4.784840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|HW2413|24-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,2.8864775374,-0.2942904723,0.0075766546|C,1.6 291848574,-0.3876884451,-0.3695422833|C,0.6030975242,0.7111525846,-0.2 385677767|C,-0.5834830822,0.2865216731,0.696817534|C,-1.9149460823,0.3 459053871,-0.0108887895|C,-2.7085218672,-0.6853678076,-0.2079244891|H, 3.5725692503,-1.1123592863,-0.1024593956|H,1.2655302391,-1.3055142948, -0.7996376092|H,-2.2011950426,1.3165157487,-0.3798364529|H,-2.45743364 62,-1.6690490075,0.1443834042|H,-3.6426586727,-0.5899251622,-0.7278397 303|H,3.2828231182,0.6051371525,0.4419372678|H,0.2094292,0.9435892433, 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778,0.00001924,0.00003820,0.00001848,-0.00002307,-0.00003066,-0.000065 39,0.00000229,0.00002748,0.00000502,0.00004919,0.00003743,-0.00002021, 0.00000798,0.00001208,0.00001191,-0.00000704,0.00002006,0.00000654,-0. 00001882,-0.00003229,0.00001090,0.00000593,-0.00002160,0.00002692,-0.0 0000278,-0.00001150,-0.00001225,-0.00001382,0.00001730,-0.00002372,-0. 00002733,0.00000835,-0.00002569,0.00001804,0.00001293,0.00003290,-0.00 000009,-0.00001904,0.00002472,0.00000218,-0.00000722|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 17:08:20 2015.