Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4304. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran sition Structures\bn711anti2QST2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1409 2.78865 0.13007 C -1.13387 1.54217 -0.34376 C -0.59393 0.33998 0.38138 C 0.52667 -0.08432 -0.59882 C 0.36488 0.9747 -1.65473 C 1.29414 1.86667 -1.99988 H -1.54004 3.61931 -0.44606 H -1.53517 1.3532 -1.34147 H -0.60542 1.00117 -2.15472 H 2.27526 1.88083 -1.52866 H 1.11475 2.61412 -2.76824 H -0.75038 3.02643 1.11789 H -1.34172 -0.45673 0.50556 H -0.21701 0.57703 1.38501 H 1.52264 -0.08166 -0.13668 H 0.36024 -1.10115 -0.98316 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51298 -0.07913 -0.58684 C 0.35118 0.97988 -1.64275 C 1.28044 1.87186 -1.9879 C -1.15459 2.79384 0.14205 C -1.14757 1.54736 -0.33178 C -0.60762 0.34516 0.39336 H 0.34654 -1.09596 -0.97118 H -0.61912 1.00636 -2.14274 H -1.54886 1.35838 -1.32949 H -0.23071 0.58221 1.39699 H -1.35542 -0.45154 0.51754 H 1.50895 -0.07648 -0.1247 H 1.10106 2.61931 -2.75626 H 2.26156 1.88601 -1.51668 H -0.76408 3.03162 1.12987 H -1.55374 3.62449 -0.43408 Iteration 1 RMS(Cart)= 0.09415015 RMS(Int)= 0.90978184 Iteration 2 RMS(Cart)= 0.05295280 RMS(Int)= 0.90412855 Iteration 3 RMS(Cart)= 0.04844784 RMS(Int)= 0.90233094 Iteration 4 RMS(Cart)= 0.04408545 RMS(Int)= 0.90316764 Iteration 5 RMS(Cart)= 0.03917245 RMS(Int)= 0.90597060 Iteration 6 RMS(Cart)= 0.03515137 RMS(Int)= 0.91013312 Iteration 7 RMS(Cart)= 0.03333556 RMS(Int)= 0.91347676 Iteration 8 RMS(Cart)= 0.01775537 RMS(Int)= 0.91573723 Iteration 9 RMS(Cart)= 0.00219754 RMS(Int)= 0.91663950 Iteration 10 RMS(Cart)= 0.00094192 RMS(Int)= 0.91698659 Iteration 11 RMS(Cart)= 0.00046749 RMS(Int)= 0.91712553 Iteration 12 RMS(Cart)= 0.00026184 RMS(Int)= 0.91718492 Iteration 13 RMS(Cart)= 0.00015792 RMS(Int)= 0.91721245 Iteration 14 RMS(Cart)= 0.00009845 RMS(Int)= 0.91722633 Iteration 15 RMS(Cart)= 0.00006219 RMS(Int)= 0.91723388 Iteration 16 RMS(Cart)= 0.00003947 RMS(Int)= 0.91723823 Iteration 17 RMS(Cart)= 0.00002511 RMS(Int)= 0.91724084 Iteration 18 RMS(Cart)= 0.00001598 RMS(Int)= 0.91724244 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724344 Iteration 20 RMS(Cart)= 0.00000648 RMS(Int)= 0.91724407 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724447 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724472 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724488 Iteration 24 RMS(Cart)= 0.00000107 RMS(Int)= 0.91724499 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724505 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724509 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724512 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724514 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724516 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9615 2 6.3569 4.6776 -1.7157 -1.6793 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6048 1.7157 1.6793 0.9788 8 2.0781 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0645 1.3996 0.3404 0.3351 0.9843 18 2.1270 2.1216 -0.0781 -0.0054 0.0693 19 2.1232 2.0947 -0.0752 -0.0286 0.3799 20 1.7109 1.7311 0.1168 0.0202 0.1730 21 1.9550 1.8684 0.0079 -0.0866 22 2.0329 2.0221 -0.0857 -0.0108 0.1263 23 2.1867 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9939 25 2.0198 2.0469 0.0284 0.0271 0.9548 26 1.7453 1.4141 -0.3404 -0.3313 0.9731 27 1.9707 2.0942 0.0781 0.1234 1.5796 28 1.9729 2.0675 0.0752 0.0947 1.2593 29 1.9446 1.8975 -0.1168 -0.0471 0.4028 30 1.9708 2.0451 -0.0079 0.0743 31 1.8615 1.8988 0.0857 0.0373 0.4348 32 1.7453 1.4141 -0.3404 -0.3313 0.9731 33 1.9708 2.0451 -0.0079 0.0743 34 1.9446 1.8975 -0.1168 -0.0471 0.4028 35 1.9729 2.0675 0.0752 0.0947 1.2593 36 1.9707 2.0942 0.0781 0.1234 1.5796 37 1.8615 1.8988 0.0857 0.0373 0.4348 38 2.1866 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9548 40 2.0766 2.0484 -0.0284 -0.0282 0.9939 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 1.9550 1.8684 0.0079 -0.0866 43 1.7109 1.7311 0.1168 0.0202 0.1730 44 2.1232 2.0947 -0.0752 -0.0286 0.3799 45 2.1270 2.1216 -0.0781 -0.0054 0.0693 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 1.7205 1.8933 0.1746 0.1727 0.9892 48 -1.4067 -1.2438 0.1744 0.1629 0.9342 49 3.1340 -2.7351 -2.6396 -5.8691 2.2234 50 0.0068 0.4111 0.5018 0.4043 0.8058 51 -0.0125 0.0763 -0.0088 0.0888 52 -3.1398 -3.0608 3.1326 0.0790 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0076 -2.0691 -0.0469 -0.0615 1.3131 55 2.1312 2.1061 -0.0219 -0.0251 1.1444 56 -2.1311 -2.1061 0.0219 0.0251 1.1444 57 2.1444 2.1080 -0.0249 -0.0365 1.4613 58 0.0000 0.0000 0.0000 0.0000 59 2.0076 2.0691 0.0469 0.0615 1.3131 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1080 0.0249 0.0365 1.4613 62 -2.0698 -1.9004 0.1746 0.1694 0.9701 63 2.1453 2.5241 -2.6396 0.3788 -0.1435 64 0.0301 0.1264 -0.0088 0.0963 65 1.0579 1.2367 0.1744 0.1788 1.0252 66 -1.0103 -0.6221 0.5018 0.3882 0.7737 67 -3.1254 -3.0198 3.1326 0.1057 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1013 2.0502 -0.0469 -0.0512 1.0916 70 -2.0873 -2.0723 -0.0219 0.0151 -0.6867 71 2.0873 2.0723 0.0219 -0.0150 -0.6866 72 -2.0945 -2.1608 -0.0249 -0.0662 2.6539 73 0.0000 0.0000 0.0000 0.0000 74 -2.1013 -2.0502 0.0469 0.0512 1.0916 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1608 0.0249 0.0662 2.6539 77 2.0698 1.9004 -0.1746 -0.1694 0.9701 78 -1.0579 -1.2367 -0.1744 -0.1788 1.0252 79 -0.0301 -0.1264 0.0088 -0.0963 80 3.1255 3.0198 -3.1326 -0.1057 0.0337 81 -2.1453 -2.5241 2.6396 -0.3788 -0.1435 82 1.0103 0.6221 -0.5018 -0.3882 0.7737 83 -1.7205 -1.8933 -0.1746 -0.1727 0.9892 84 0.0125 -0.0763 0.0088 -0.0888 85 -3.1340 2.7351 2.6396 5.8691 2.2234 86 1.4067 1.2438 -0.1744 -0.1629 0.9342 87 3.1398 3.0608 -3.1326 -0.0790 0.0252 88 -0.0068 -0.4111 -0.5018 -0.4043 0.8058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4753 3.3639 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4367 1.5481 3.3639 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1888 60.989 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5587 121.869 112.9146 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0154 121.6515 113.0371 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.187 98.0289 111.4174 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0493 112.0108 112.9205 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8587 116.4789 106.656 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3536 125.2858 125.2858 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3646 118.9809 115.7286 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2813 115.7286 118.9809 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0196 100.0 60.989 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9869 112.9147 121.869 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4611 113.0371 121.6515 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.721 111.4175 98.0285 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1778 112.9205 112.0108 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7914 106.656 116.4789 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0197 100.0 60.989 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1778 112.9205 112.0108 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7212 111.4174 98.0289 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4611 113.0371 121.6515 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9868 112.9146 121.869 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7913 106.656 116.4789 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3536 125.2858 125.2858 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2813 115.7286 118.9809 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3646 118.9809 115.7286 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1888 60.989 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0492 112.0108 112.9205 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1867 98.0285 111.4175 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0153 121.6515 113.0371 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5589 121.869 112.9147 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8587 116.4789 106.656 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4764 98.58 118.5884 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2627 -80.5973 -60.6122 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.709 179.5643 -122.9156 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.552 0.387 57.8837 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3698 -0.7187 -1.7239 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3692 -179.896 179.0754 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5521 -115.0263 -120.3967 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6689 122.1061 119.5944 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6687 -122.1058 -119.5943 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7791 122.8678 120.009 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0002 0.0002 0.0001 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5522 115.0264 120.3968 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0001 0.0 0.0001 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7789 -122.8676 -120.0088 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.883 -118.5884 -98.5801 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6197 122.9155 -179.5637 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2417 1.7238 0.7187 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8562 60.6127 80.5968 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6411 -57.8833 -0.3869 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.0191 -179.0751 179.8956 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4656 120.3968 115.0264 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.732 -119.5943 -122.1058 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7322 119.5944 122.1061 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8023 -120.0088 -122.8676 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0002 0.0001 0.0002 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4655 -120.3967 -115.0263 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0001 0.0001 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8025 120.009 122.8678 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.883 118.5884 98.58 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8562 -60.6122 -80.5973 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2417 -1.7239 -0.7187 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.019 179.0754 -179.896 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6195 -122.9156 179.5643 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6413 57.8837 0.387 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4764 -98.5801 -118.5884 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3699 0.7187 1.7238 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.7093 -179.5637 122.9155 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2626 80.5968 60.6127 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3691 179.8956 -179.0751 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5517 -0.3869 -57.8833 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760958 2.792470 -0.138982 2 6 0 -1.104857 1.431838 -0.324138 3 6 0 -0.950839 0.404801 0.647044 4 6 0 0.813027 -0.263055 -0.895832 5 6 0 0.337689 0.885645 -1.585951 6 6 0 1.030806 2.114052 -1.706258 7 1 0 -1.222243 3.585310 -0.733857 8 1 0 -1.518627 1.146161 -1.293343 9 1 0 -0.644252 0.815096 -2.058170 10 1 0 1.982151 2.258288 -1.187312 11 1 0 0.822218 2.811216 -2.522168 12 1 0 -0.273652 3.112407 0.785864 13 1 0 -1.685797 -0.402102 0.710287 14 1 0 -0.648692 0.686076 1.659348 15 1 0 1.838081 -0.255496 -0.515863 16 1 0 0.586074 -1.262303 -1.276949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415581 0.000000 3 C 2.520883 1.421872 0.000000 4 C 3.519443 2.622552 2.436744 0.000000 5 C 2.633767 1.992847 2.622552 1.421872 0.000000 6 C 2.475282 2.633767 3.519443 2.520883 1.415581 7 H 1.093278 2.195243 3.477957 4.356429 3.232282 8 H 2.148708 1.091868 2.153393 2.753273 1.897207 9 H 2.758063 1.897207 2.753274 2.153393 1.091868 10 H 2.984794 3.310244 3.924628 2.794455 2.178834 11 H 2.861184 3.232281 4.356428 3.477958 2.195244 12 H 1.093237 2.178835 2.794456 3.924629 3.310244 13 H 3.432473 2.184230 1.093278 2.973730 3.320466 14 H 2.771911 2.167594 1.093237 3.092962 3.397755 15 H 4.023324 3.397755 3.092962 1.093237 2.167594 16 H 4.421612 3.320466 2.973733 1.093278 2.184229 6 7 8 9 10 6 C 0.000000 7 H 2.861187 0.000000 8 H 2.758064 2.519984 0.000000 9 H 2.148708 3.124414 1.207930 0.000000 10 H 1.093237 3.497821 3.674713 3.120767 0.000000 11 H 1.093278 2.824376 3.124415 2.519984 1.852840 12 H 2.984794 1.852840 3.120768 3.674713 3.116343 13 H 4.421611 4.266133 2.537636 3.198553 4.912474 14 H 4.023323 3.802887 3.112371 3.719759 4.182901 15 H 2.771911 4.915780 3.719758 3.112371 2.605900 16 H 3.432472 5.202337 3.198552 2.537636 3.788354 11 12 13 14 15 11 H 0.000000 12 H 3.497817 0.000000 13 H 5.202337 3.788356 0.000000 14 H 4.915778 2.605899 1.777761 0.000000 15 H 3.802889 4.182903 3.733985 3.435424 0.000000 16 H 4.266133 4.912476 3.138543 3.733989 1.777761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237643 1.255929 0.189764 2 6 0 -0.996424 -0.001185 -0.414675 3 6 0 -1.218370 -1.264866 0.198162 4 6 0 1.218374 -1.264862 0.198161 5 6 0 0.996424 -0.001181 -0.414675 6 6 0 1.237639 1.255934 0.189764 7 1 0 -1.412193 2.154317 -0.408307 8 1 0 -0.603965 -0.001121 -1.433572 9 1 0 0.603965 -0.001118 -1.433572 10 1 0 1.558169 1.308326 1.233643 11 1 0 1.412183 2.154324 -0.408304 12 1 0 -1.558174 1.308322 1.233643 13 1 0 -1.569266 -2.108918 -0.401591 14 1 0 -1.717710 -1.291919 1.170322 15 1 0 1.717714 -1.291914 1.170321 16 1 0 1.569276 -2.108910 -0.401594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846209 3.7901278 2.3165012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5298175928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724232. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.411343151 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.17940 -11.17858 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10930 -1.01575 -0.92387 -0.87925 Alpha occ. eigenvalues -- -0.82571 -0.71032 -0.66476 -0.60733 -0.60326 Alpha occ. eigenvalues -- -0.56701 -0.54277 -0.53082 -0.51106 -0.48720 Alpha occ. eigenvalues -- -0.44000 -0.26580 -0.25407 Alpha virt. eigenvalues -- 0.09314 0.11016 0.23611 0.29122 0.30396 Alpha virt. eigenvalues -- 0.31685 0.34753 0.34789 0.35537 0.35720 Alpha virt. eigenvalues -- 0.36966 0.39227 0.48992 0.50360 0.54012 Alpha virt. eigenvalues -- 0.58130 0.62255 0.83011 0.86548 0.94703 Alpha virt. eigenvalues -- 0.97196 0.97882 1.02560 1.02867 1.03975 Alpha virt. eigenvalues -- 1.05831 1.05926 1.10872 1.15471 1.21394 Alpha virt. eigenvalues -- 1.21425 1.25347 1.27520 1.30761 1.30990 Alpha virt. eigenvalues -- 1.34695 1.34785 1.35598 1.36001 1.37082 Alpha virt. eigenvalues -- 1.43273 1.45625 1.59820 1.62247 1.67279 Alpha virt. eigenvalues -- 1.77105 1.82377 2.06219 2.11019 2.31765 Alpha virt. eigenvalues -- 2.95085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271478 0.495544 -0.070691 -0.003619 -0.056318 -0.005841 2 C 0.495544 5.861706 0.432480 -0.054435 -0.506710 -0.056318 3 C -0.070691 0.432480 5.249201 0.074921 -0.054435 -0.003619 4 C -0.003619 -0.054435 0.074921 5.249202 0.432480 -0.070691 5 C -0.056318 -0.506710 -0.054435 0.432480 5.861706 0.495544 6 C -0.005841 -0.056318 -0.003619 -0.070691 0.495544 5.271478 7 H 0.389419 -0.047059 0.001757 -0.000027 0.000843 -0.000666 8 H -0.045456 0.423717 -0.045109 0.003004 -0.054357 0.001735 9 H 0.001735 -0.054357 0.003004 -0.045109 0.423717 -0.045456 10 H -0.000914 0.000987 0.000133 0.000592 -0.051649 0.393141 11 H -0.000666 0.000843 -0.000027 0.001757 -0.047059 0.389419 12 H 0.393141 -0.051649 0.000592 0.000133 0.000987 -0.000914 13 H 0.002010 -0.047769 0.387872 -0.001748 0.000581 -0.000011 14 H -0.000226 -0.052841 0.391250 -0.000160 0.001133 0.000104 15 H 0.000104 0.001133 -0.000160 0.391250 -0.052841 -0.000226 16 H -0.000011 0.000581 -0.001748 0.387872 -0.047769 0.002010 7 8 9 10 11 12 1 C 0.389419 -0.045456 0.001735 -0.000914 -0.000666 0.393141 2 C -0.047059 0.423717 -0.054357 0.000987 0.000843 -0.051649 3 C 0.001757 -0.045109 0.003004 0.000133 -0.000027 0.000592 4 C -0.000027 0.003004 -0.045109 0.000592 0.001757 0.000133 5 C 0.000843 -0.054357 0.423717 -0.051649 -0.047059 0.000987 6 C -0.000666 0.001735 -0.045456 0.393141 0.389419 -0.000914 7 H 0.463165 -0.000758 0.000117 0.000005 -0.000069 -0.022380 8 H -0.000758 0.505347 -0.030571 -0.000097 0.000117 0.001980 9 H 0.000117 -0.030571 0.505347 0.001980 -0.000758 -0.000097 10 H 0.000005 -0.000097 0.001980 0.466336 -0.022380 -0.000165 11 H -0.000069 0.000117 -0.000758 -0.022380 0.463165 0.000005 12 H -0.022380 0.001980 -0.000097 -0.000165 0.000005 0.466336 13 H -0.000049 -0.002141 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002256 -0.000117 -0.000015 0.000001 0.001589 15 H 0.000001 -0.000117 0.002256 0.001589 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002141 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002010 -0.000226 0.000104 -0.000011 2 C -0.047769 -0.052841 0.001133 0.000581 3 C 0.387872 0.391250 -0.000160 -0.001748 4 C -0.001748 -0.000160 0.391250 0.387872 5 C 0.000581 0.001133 -0.052841 -0.047769 6 C -0.000011 0.000104 -0.000226 0.002010 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002141 0.002256 -0.000117 0.000156 9 H 0.000156 -0.000117 0.002256 -0.002141 10 H 0.000001 -0.000015 0.001589 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001589 -0.000015 0.000001 13 H 0.482604 -0.032469 0.000011 -0.000108 14 H -0.032469 0.486138 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486138 -0.032469 16 H -0.000108 0.000011 -0.032469 0.482604 Mulliken charges: 1 1 C -0.369687 2 C -0.345853 3 C -0.365421 4 C -0.365421 5 C -0.345853 6 C -0.369687 7 H 0.215674 8 H 0.240294 9 H 0.240294 10 H 0.210465 11 H 0.215674 12 H 0.210465 13 H 0.211071 14 H 0.203456 15 H 0.203456 16 H 0.211071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056452 2 C -0.105559 3 C 0.049107 4 C 0.049106 5 C -0.105559 6 C 0.056452 Electronic spatial extent (au): = 605.0757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3802 Tot= 0.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7649 YY= -37.1206 ZZ= -37.0624 XY= 0.0000 XZ= 0.0000 YZ= 0.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7823 YY= 1.8620 ZZ= 1.9202 XY= 0.0000 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.5552 ZZZ= 0.1499 XYY= 0.0000 XXY= -3.0392 XXZ= 6.6266 XZZ= 0.0000 YZZ= 0.9688 YYZ= -3.3302 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9690 YYYY= -336.4954 ZZZZ= -91.4468 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.1055 ZZZX= 0.0000 ZZZY= 1.5585 XXYY= -106.2323 XXZZ= -77.3181 YYZZ= -72.6305 XXYZ= 0.0039 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265298175928D+02 E-N=-9.907044715636D+02 KE= 2.308284997770D+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 -0.025258444 -0.047405103 0.011677277 2 6 -0.103431078 0.073238664 0.109130355 3 6 -0.008248850 0.025316778 -0.006835309 4 6 0.004175468 0.020612594 -0.017703163 5 6 0.134055178 -0.016680663 -0.098601789 6 6 -0.006894691 -0.054358108 -0.004385529 7 1 0.014013777 -0.014377397 -0.001618792 8 1 -0.043917616 0.024014387 0.060025661 9 1 0.066657530 -0.017852906 -0.036695742 10 1 -0.013390389 -0.003281819 -0.004688045 11 1 -0.007860584 -0.006095335 0.017514893 12 1 -0.004957370 -0.006474900 -0.012064515 13 1 0.016571909 0.000800422 -0.017729583 14 1 0.009711852 -0.000016078 -0.015300656 15 1 -0.014497558 0.009150462 0.005875589 16 1 -0.016729134 0.013409004 0.011399348 ------------------------------------------------------------------- Cartesian Forces: Max 0.134055178 RMS 0.040513868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112895409 RMS 0.036755318 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01764 0.01841 0.01841 0.03173 Eigenvalues --- 0.03227 0.03672 0.03857 0.04860 0.04876 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08842 0.10064 0.10232 0.12576 0.15996 Eigenvalues --- 0.16000 0.17475 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40745 Eigenvalues --- 0.41719 0.428831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D26 D30 D15 1 0.23035 0.22309 0.22216 0.22216 0.22134 D11 D12 D27 D28 D23 1 0.22134 0.21960 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05477 -0.05477 0.01907 0.05096 2 R2 -0.58247 0.58247 0.00000 0.01764 3 R3 0.00412 -0.00412 -0.03453 0.01841 4 R4 0.00303 -0.00303 0.00161 0.01841 5 R5 -0.05476 0.05476 0.06987 0.03173 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03672 8 R8 -0.00412 0.00412 0.07081 0.03857 9 R9 -0.00303 0.00303 -0.00211 0.04860 10 R10 -0.05476 0.05476 0.00000 0.04876 11 R11 -0.00303 0.00303 0.00000 0.05069 12 R12 -0.00412 0.00412 0.00000 0.00732 13 R13 0.05477 -0.05477 -0.00612 0.05180 14 R14 0.00000 0.00000 -0.00148 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00412 -0.00412 -0.01035 0.07466 17 A1 0.11364 -0.11364 -0.01316 0.07727 18 A2 -0.01400 0.01400 0.00000 0.08234 19 A3 -0.01327 0.01327 0.00076 0.08391 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00572 0.00572 0.00069 0.08842 22 A6 -0.01877 0.01877 0.00000 0.10064 23 A7 0.00038 -0.00038 -0.08361 0.10232 24 A8 -0.00977 0.00977 0.00000 0.12576 25 A9 0.00940 -0.00940 0.00089 0.15996 26 A10 -0.11334 0.11334 0.00000 0.16000 27 A11 0.03649 -0.03649 0.00000 0.17475 28 A12 0.03441 -0.03441 0.06570 0.21943 29 A13 -0.03827 0.03827 0.00164 0.34434 30 A14 0.00306 -0.00306 -0.01004 0.34437 31 A15 0.03172 -0.03172 -0.00233 0.34437 32 A16 -0.11334 0.11334 -0.00963 0.34437 33 A17 0.00306 -0.00306 0.00101 0.34440 34 A18 -0.03827 0.03827 -0.00911 0.34441 35 A19 0.03441 -0.03441 -0.00044 0.34441 36 A20 0.03649 -0.03649 -0.00912 0.34441 37 A21 0.03172 -0.03172 -0.02146 0.34598 38 A22 0.00038 -0.00038 -0.02146 0.34598 39 A23 0.00940 -0.00940 0.00000 0.38109 40 A24 -0.00977 0.00977 0.00000 0.40745 41 A25 0.11364 -0.11364 -0.01923 0.41719 42 A26 -0.00572 0.00572 -0.07244 0.42883 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01327 0.01327 0.000001000.00000 45 A29 -0.01400 0.01400 0.000001000.00000 46 A30 -0.01877 0.01877 0.000001000.00000 47 D1 0.05545 -0.05545 0.000001000.00000 48 D2 0.05514 -0.05514 0.000001000.00000 49 D3 0.16697 -0.16697 0.000001000.00000 50 D4 0.16666 -0.16666 0.000001000.00000 51 D5 -0.00114 0.00114 0.000001000.00000 52 D6 -0.00145 0.00145 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01526 0.01526 0.000001000.00000 55 D9 -0.00823 0.00823 0.000001000.00000 56 D10 0.00823 -0.00823 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01526 -0.01526 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05565 -0.05565 0.000001000.00000 63 D17 0.16252 -0.16252 0.000001000.00000 64 D18 0.00259 -0.00259 0.000001000.00000 65 D19 0.05592 -0.05592 0.000001000.00000 66 D20 0.16279 -0.16279 0.000001000.00000 67 D21 0.00286 -0.00286 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01720 0.01720 0.000001000.00000 70 D24 -0.00433 0.00433 0.000001000.00000 71 D25 0.00434 -0.00434 0.000001000.00000 72 D26 -0.01286 0.01286 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01720 -0.01720 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01286 -0.01286 0.000001000.00000 77 D31 -0.05565 0.05565 0.000001000.00000 78 D32 -0.05592 0.05592 0.000001000.00000 79 D33 -0.00259 0.00259 0.000001000.00000 80 D34 -0.00286 0.00286 0.000001000.00000 81 D35 -0.16252 0.16252 0.000001000.00000 82 D36 -0.16279 0.16279 0.000001000.00000 83 D37 -0.05545 0.05545 0.000001000.00000 84 D38 0.00114 -0.00114 0.000001000.00000 85 D39 -0.16697 0.16697 0.000001000.00000 86 D40 -0.05514 0.05514 0.000001000.00000 87 D41 0.00145 -0.00145 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=5.731145875D-02 Lambda=-1.26803243D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03524338 RMS(Int)= 0.00317724 Iteration 2 RMS(Cart)= 0.00446057 RMS(Int)= 0.00025473 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R2 4.67761 0.11290 0.00000 -0.16181 -0.16189 4.51572 R3 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R6 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R7 4.60478 0.08813 0.00000 0.23022 0.23030 4.83507 R8 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R10 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R12 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R13 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R14 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 A1 1.39956 0.04234 0.00000 0.04987 0.04977 1.44932 A2 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A3 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A4 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A5 1.86836 -0.05305 0.00000 -0.01401 -0.01403 1.85434 A6 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 A7 2.18783 0.06041 0.00000 0.00842 0.00844 2.19627 A8 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A9 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A10 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A11 2.09417 -0.00991 0.00000 0.01054 0.01008 2.10425 A12 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A13 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A14 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A15 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A16 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A17 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A18 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A19 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A20 2.09416 -0.00991 0.00000 0.01054 0.01008 2.10425 A21 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A22 2.18783 0.06041 0.00000 0.00842 0.00844 2.19627 A23 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A24 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A25 1.39956 0.04234 0.00000 0.04987 0.04977 1.44932 A26 1.86836 -0.05305 0.00000 -0.01401 -0.01403 1.85434 A27 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A28 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A29 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A30 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 D1 1.89327 -0.07231 0.00000 -0.00246 -0.00251 1.89076 D2 -1.24377 -0.04834 0.00000 0.00456 0.00452 -1.23925 D3 -2.73509 -0.02839 0.00000 0.04687 0.04670 -2.68839 D4 0.41106 -0.00442 0.00000 0.05390 0.05373 0.46479 D5 0.07627 -0.03461 0.00000 -0.01400 -0.01396 0.06230 D6 -3.06077 -0.01064 0.00000 -0.00698 -0.00694 -3.06771 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06913 -0.00581 0.00000 -0.00724 -0.00692 -2.07604 D9 2.10607 -0.00147 0.00000 -0.00331 -0.00271 2.10336 D10 -2.10607 0.00147 0.00000 0.00331 0.00271 -2.10336 D11 2.10799 -0.00434 0.00000 -0.00394 -0.00421 2.10378 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06913 0.00581 0.00000 0.00724 0.00692 2.07605 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10799 0.00434 0.00000 0.00393 0.00421 -2.10378 D16 -1.90037 0.06939 0.00000 0.03981 0.03972 -1.86065 D17 2.52409 0.02962 0.00000 0.06676 0.06690 2.59099 D18 0.12639 0.02928 0.00000 0.01285 0.01271 0.13910 D19 1.23667 0.04544 0.00000 0.03278 0.03266 1.26933 D20 -0.62205 0.00566 0.00000 0.05972 0.05984 -0.56221 D21 -3.01975 0.00533 0.00000 0.00582 0.00565 -3.01410 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05016 0.00419 0.00000 -0.00415 -0.00409 2.04608 D24 -2.07226 -0.00430 0.00000 -0.00316 -0.00321 -2.07547 D25 2.07227 0.00430 0.00000 0.00316 0.00321 2.07547 D26 -2.16076 0.00849 0.00000 -0.00100 -0.00088 -2.16164 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05016 -0.00419 0.00000 0.00415 0.00409 -2.04607 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16076 -0.00849 0.00000 0.00100 0.00088 2.16164 D31 1.90037 -0.06939 0.00000 -0.03981 -0.03972 1.86065 D32 -1.23667 -0.04544 0.00000 -0.03278 -0.03266 -1.26933 D33 -0.12639 -0.02928 0.00000 -0.01285 -0.01271 -0.13910 D34 3.01975 -0.00533 0.00000 -0.00582 -0.00565 3.01410 D35 -2.52409 -0.02962 0.00000 -0.06676 -0.06690 -2.59099 D36 0.62206 -0.00566 0.00000 -0.05973 -0.05984 0.56222 D37 -1.89327 0.07231 0.00000 0.00246 0.00251 -1.89076 D38 -0.07627 0.03461 0.00000 0.01400 0.01396 -0.06231 D39 2.73509 0.02838 0.00000 -0.04688 -0.04670 2.68839 D40 1.24377 0.04834 0.00000 -0.00456 -0.00452 1.23925 D41 3.06077 0.01064 0.00000 0.00698 0.00694 3.06771 D42 -0.41106 0.00442 0.00000 -0.05390 -0.05373 -0.46478 Item Value Threshold Converged? Maximum Force 0.112895 0.000450 NO RMS Force 0.036755 0.000300 NO Maximum Displacement 0.093476 0.001800 NO RMS Displacement 0.038417 0.001200 NO Predicted change in Energy=-1.892096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725350 2.784881 -0.162639 2 6 0 -1.124427 1.428713 -0.303724 3 6 0 -0.999995 0.425861 0.677966 4 6 0 0.852086 -0.275396 -0.942072 5 6 0 0.356100 0.868139 -1.598759 6 6 0 1.004401 2.129943 -1.675673 7 1 0 -1.200406 3.577856 -0.745954 8 1 0 -1.555545 1.138477 -1.260897 9 1 0 -0.615788 0.782656 -2.082915 10 1 0 1.948192 2.286543 -1.147356 11 1 0 0.807124 2.817744 -2.501962 12 1 0 -0.224186 3.109076 0.752848 13 1 0 -1.726067 -0.387359 0.735974 14 1 0 -0.685309 0.708090 1.684797 15 1 0 1.871899 -0.260151 -0.552025 16 1 0 0.617402 -1.274669 -1.313890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420689 0.000000 3 C 2.519330 1.408869 0.000000 4 C 3.530030 2.686648 2.558611 0.000000 5 C 2.627903 2.045315 2.686648 1.408869 0.000000 6 C 2.389614 2.627903 3.530030 2.519330 1.420689 7 H 1.093043 2.195485 3.464503 4.370210 3.239221 8 H 2.146169 1.089165 2.139077 2.810227 1.960005 9 H 2.776394 1.960006 2.810228 2.139077 1.089165 10 H 2.892376 3.299784 3.935194 2.794123 2.179540 11 H 2.796782 3.239220 4.370209 3.464505 2.195487 12 H 1.092879 2.179540 2.794123 3.935195 3.299785 13 H 3.445583 2.177398 1.091729 3.078189 3.370856 14 H 2.779871 2.160171 1.091965 3.198636 3.448461 15 H 4.021138 3.448462 3.198636 1.091965 2.160171 16 H 4.428127 3.370857 3.078192 1.091729 2.177396 6 7 8 9 10 6 C 0.000000 7 H 2.796785 0.000000 8 H 2.776395 2.518305 0.000000 9 H 2.146169 3.153155 1.298255 0.000000 10 H 1.092879 3.426702 3.688784 3.116239 0.000000 11 H 1.093043 2.773358 3.153155 2.518306 1.849099 12 H 2.892376 1.849099 3.116239 3.688784 3.001094 13 H 4.428126 4.265602 2.518878 3.247736 4.919031 14 H 4.021137 3.795975 3.101557 3.769091 4.177073 15 H 2.779872 4.920058 3.769090 3.101558 2.616466 16 H 3.445582 5.212866 3.247735 2.518877 3.805387 11 12 13 14 15 11 H 0.000000 12 H 3.426698 0.000000 13 H 5.212866 3.805389 0.000000 14 H 4.920056 2.616466 1.784222 0.000000 15 H 3.795977 4.177075 3.823674 3.532730 0.000000 16 H 4.265602 4.919033 3.237454 3.823678 1.784222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194808 1.261394 0.183898 2 6 0 -1.022658 -0.015916 -0.413767 3 6 0 -1.279304 -1.256447 0.202776 4 6 0 1.279307 -1.256444 0.202776 5 6 0 1.022658 -0.015913 -0.413767 6 6 0 1.194805 1.261397 0.183898 7 1 0 -1.386683 2.149155 -0.424220 8 1 0 -0.649127 -0.035514 -1.436689 9 1 0 0.649128 -0.035511 -1.436690 10 1 0 1.500545 1.332273 1.230743 11 1 0 1.386675 2.149161 -0.424218 12 1 0 -1.500549 1.332271 1.230742 13 1 0 -1.618723 -2.109970 -0.387279 14 1 0 -1.766364 -1.270163 1.180004 15 1 0 1.766367 -1.270160 1.180003 16 1 0 1.618731 -2.109964 -0.387282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905976 3.7142344 2.2901903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7718996538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004177 0.000000 0.000000 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. 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) = -231.438163365 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 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 0.007436561 -0.028653297 -0.004558687 2 6 -0.093695627 0.026900072 0.108639817 3 6 -0.030709019 0.050205270 -0.006103980 4 6 0.015798323 0.032596169 -0.046784648 5 6 0.114752088 -0.052024388 -0.073692069 6 6 -0.015904807 -0.019815414 0.015858481 7 1 0.010174707 -0.014576501 0.000701874 8 1 -0.033839943 0.020030762 0.048414593 9 1 0.053950215 -0.013209426 -0.028376504 10 1 -0.012546824 -0.003973483 -0.005780504 11 1 -0.005628237 -0.008593270 0.014524804 12 1 -0.006273700 -0.006348770 -0.011267696 13 1 0.018914600 -0.002085983 -0.018144208 14 1 0.009597485 -0.000643583 -0.014120190 15 1 -0.013658987 0.008162138 0.006222530 16 1 -0.018366834 0.012029704 0.014466388 ------------------------------------------------------------------- Cartesian Forces: Max 0.114752088 RMS 0.035997558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091607800 RMS 0.030718294 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15723 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03209 0.03440 0.03796 0.04752 0.04765 Eigenvalues --- 0.05227 0.05278 0.05596 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08111 0.08258 0.08665 Eigenvalues --- 0.08724 0.10090 0.11353 0.12453 0.15980 Eigenvalues --- 0.15999 0.17538 0.21959 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37541 0.38211 Eigenvalues --- 0.40720 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D39 1 0.57707 -0.57516 -0.17157 0.17157 0.17140 D3 D17 D35 D36 D20 1 -0.17140 -0.16877 0.16876 0.16849 -0.16849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05453 -0.05453 -0.02186 -0.15723 2 R2 -0.57707 0.57707 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01776 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05422 0.05422 0.00623 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03209 7 R7 0.57516 -0.57516 -0.01405 0.03440 8 R8 -0.00402 0.00402 0.00000 0.03796 9 R9 -0.00295 0.00295 0.00998 0.04752 10 R10 -0.05422 0.05422 0.00000 0.04765 11 R11 -0.00295 0.00295 0.03722 0.05227 12 R12 -0.00402 0.00402 0.00000 0.05278 13 R13 0.05453 -0.05453 0.04871 0.05596 14 R14 0.00014 -0.00014 0.00662 0.06013 15 R15 0.00303 -0.00303 0.00245 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11181 -0.11181 -0.00429 0.07822 18 A2 -0.01999 0.01999 0.00000 0.08111 19 A3 -0.01581 0.01581 -0.00343 0.08258 20 A4 0.04191 -0.04191 0.00221 0.08665 21 A5 0.00147 -0.00147 0.00000 0.08724 22 A6 -0.02313 0.02313 0.00000 0.10090 23 A7 -0.00033 0.00033 -0.08593 0.11353 24 A8 -0.00930 0.00930 0.00000 0.12453 25 A9 0.00963 -0.00963 0.00013 0.15980 26 A10 -0.11255 0.11255 0.00000 0.15999 27 A11 0.03382 -0.03382 0.00000 0.17538 28 A12 0.03245 -0.03245 0.05677 0.21959 29 A13 -0.04303 0.04303 -0.00979 0.34402 30 A14 -0.00245 0.00245 0.00019 0.34434 31 A15 0.03512 -0.03512 0.00000 0.34437 32 A16 -0.11255 0.11255 0.00000 0.34437 33 A17 -0.00245 0.00245 -0.00068 0.34439 34 A18 -0.04303 0.04303 -0.00254 0.34441 35 A19 0.03245 -0.03245 -0.00003 0.34441 36 A20 0.03382 -0.03382 0.00001 0.34441 37 A21 0.03512 -0.03512 -0.02924 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00963 -0.00963 -0.01990 0.37541 40 A24 -0.00930 0.00930 0.00000 0.38211 41 A25 0.11181 -0.11181 0.00000 0.40720 42 A26 0.00147 -0.00147 -0.06708 0.42816 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01581 0.01581 0.000001000.00000 45 A29 -0.01999 0.01999 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05517 -0.05517 0.000001000.00000 48 D2 0.05534 -0.05534 0.000001000.00000 49 D3 0.17140 -0.17140 0.000001000.00000 50 D4 0.17157 -0.17157 0.000001000.00000 51 D5 -0.00845 0.00845 0.000001000.00000 52 D6 -0.00828 0.00828 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01325 0.01325 0.000001000.00000 55 D9 -0.00676 0.00676 0.000001000.00000 56 D10 0.00676 -0.00676 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01325 -0.01325 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00649 -0.00649 0.000001000.00000 62 D16 0.05438 -0.05438 0.000001000.00000 63 D17 0.16877 -0.16877 0.000001000.00000 64 D18 -0.00572 0.00572 0.000001000.00000 65 D19 0.05411 -0.05411 0.000001000.00000 66 D20 0.16849 -0.16849 0.000001000.00000 67 D21 -0.00600 0.00600 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01618 0.01618 0.000001000.00000 70 D24 -0.00639 0.00639 0.000001000.00000 71 D25 0.00639 -0.00639 0.000001000.00000 72 D26 -0.00979 0.00979 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01618 -0.01618 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00979 -0.00979 0.000001000.00000 77 D31 -0.05438 0.05438 0.000001000.00000 78 D32 -0.05411 0.05411 0.000001000.00000 79 D33 0.00572 -0.00572 0.000001000.00000 80 D34 0.00600 -0.00600 0.000001000.00000 81 D35 -0.16876 0.16876 0.000001000.00000 82 D36 -0.16849 0.16849 0.000001000.00000 83 D37 -0.05517 0.05517 0.000001000.00000 84 D38 0.00845 -0.00845 0.000001000.00000 85 D39 -0.17140 0.17140 0.000001000.00000 86 D40 -0.05533 0.05533 0.000001000.00000 87 D41 0.00828 -0.00828 0.000001000.00000 88 D42 -0.17157 0.17157 0.000001000.00000 RFO step: Lambda0=2.982214764D-03 Lambda=-8.83513878D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07127955 RMS(Int)= 0.00248238 Iteration 2 RMS(Cart)= 0.00323695 RMS(Int)= 0.00048828 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00048824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R2 4.51572 0.07195 0.00000 0.20522 0.20522 4.72094 R3 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R4 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R5 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R6 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R7 4.83507 0.09161 0.00000 0.09988 0.09987 4.93495 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R10 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R11 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R14 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R15 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.44932 0.03987 0.00000 0.04335 0.04243 1.49175 A2 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A3 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A4 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A5 1.85434 -0.04370 0.00000 -0.05117 -0.05100 1.80334 A6 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 A7 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A8 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A9 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A10 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A11 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09368 A12 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A13 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A14 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96920 A15 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A16 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A17 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96920 A18 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A19 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A20 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09367 A21 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A22 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A23 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A24 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A25 1.44932 0.03987 0.00000 0.04335 0.04242 1.49175 A26 1.85434 -0.04370 0.00000 -0.05117 -0.05100 1.80334 A27 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A28 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A29 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A30 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 D1 1.89076 -0.05883 0.00000 -0.10374 -0.10402 1.78674 D2 -1.23925 -0.03698 0.00000 -0.06553 -0.06554 -1.30479 D3 -2.68839 -0.02181 0.00000 -0.06664 -0.06703 -2.75542 D4 0.46479 0.00004 0.00000 -0.02844 -0.02856 0.43623 D5 0.06230 -0.03059 0.00000 -0.06884 -0.06888 -0.00658 D6 -3.06771 -0.00874 0.00000 -0.03063 -0.03041 -3.09812 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07604 -0.00342 0.00000 -0.00411 -0.00339 -2.07944 D9 2.10336 0.00014 0.00000 0.00145 0.00193 2.10529 D10 -2.10336 -0.00014 0.00000 -0.00145 -0.00193 -2.10529 D11 2.10378 -0.00356 0.00000 -0.00556 -0.00533 2.09846 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07605 0.00342 0.00000 0.00411 0.00339 2.07944 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10378 0.00356 0.00000 0.00556 0.00533 -2.09845 D16 -1.86065 0.06058 0.00000 0.09394 0.09409 -1.76656 D17 2.59099 0.03112 0.00000 0.04334 0.04375 2.63474 D18 0.13910 0.02373 0.00000 0.05311 0.05315 0.19225 D19 1.26933 0.03869 0.00000 0.05566 0.05564 1.32497 D20 -0.56221 0.00922 0.00000 0.00506 0.00531 -0.55690 D21 -3.01410 0.00184 0.00000 0.01483 0.01471 -2.99940 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04608 0.00360 0.00000 0.01172 0.01038 2.05646 D24 -2.07547 -0.00292 0.00000 -0.00653 -0.00749 -2.08296 D25 2.07547 0.00292 0.00000 0.00653 0.00749 2.08296 D26 -2.16164 0.00652 0.00000 0.01825 0.01787 -2.14376 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04607 -0.00360 0.00000 -0.01172 -0.01038 -2.05646 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16164 -0.00652 0.00000 -0.01825 -0.01787 2.14377 D31 1.86065 -0.06058 0.00000 -0.09394 -0.09409 1.76656 D32 -1.26933 -0.03869 0.00000 -0.05566 -0.05564 -1.32497 D33 -0.13910 -0.02373 0.00000 -0.05311 -0.05315 -0.19225 D34 3.01410 -0.00184 0.00000 -0.01483 -0.01471 2.99940 D35 -2.59099 -0.03112 0.00000 -0.04334 -0.04375 -2.63474 D36 0.56222 -0.00922 0.00000 -0.00506 -0.00531 0.55691 D37 -1.89076 0.05883 0.00000 0.10374 0.10402 -1.78674 D38 -0.06231 0.03059 0.00000 0.06884 0.06888 0.00658 D39 2.68839 0.02181 0.00000 0.06664 0.06703 2.75543 D40 1.23925 0.03698 0.00000 0.06553 0.06554 1.30479 D41 3.06771 0.00874 0.00000 0.03063 0.03041 3.09811 D42 -0.46478 -0.00004 0.00000 0.02844 0.02856 -0.43622 Item Value Threshold Converged? Maximum Force 0.091608 0.000450 NO RMS Force 0.030718 0.000300 NO Maximum Displacement 0.285836 0.001800 NO RMS Displacement 0.072339 0.001200 NO Predicted change in Energy=-1.021993D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768621 2.792826 -0.129790 2 6 0 -1.206353 1.463058 -0.229646 3 6 0 -1.023302 0.438799 0.687456 4 6 0 0.867035 -0.276943 -0.966046 5 6 0 0.441560 0.839106 -1.671095 6 6 0 1.039740 2.108124 -1.711584 7 1 0 -1.248439 3.583252 -0.701989 8 1 0 -1.706803 1.195821 -1.145655 9 1 0 -0.480144 0.731371 -2.218629 10 1 0 1.950218 2.287239 -1.144108 11 1 0 0.851869 2.788012 -2.539151 12 1 0 -0.221029 3.109343 0.755106 13 1 0 -1.752960 -0.364885 0.756985 14 1 0 -0.645591 0.693016 1.676142 15 1 0 1.856080 -0.254197 -0.512100 16 1 0 0.646868 -1.273535 -1.342177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403518 0.000000 3 C 2.504835 1.386971 0.000000 4 C 3.577455 2.805143 2.611461 0.000000 5 C 2.767162 2.276557 2.805143 1.386971 0.000000 6 C 2.498212 2.767162 3.577455 2.504835 1.403518 7 H 1.087387 2.172580 3.445117 4.409769 3.365353 8 H 2.112485 1.077469 2.097749 2.970849 2.240268 9 H 2.948910 2.240268 2.970850 2.097749 1.077469 10 H 2.945597 3.388134 3.951351 2.789269 2.156583 11 H 2.903624 3.365352 4.409769 3.445118 2.172581 12 H 1.087695 2.156583 2.789269 3.951352 3.388134 13 H 3.424388 2.147929 1.087724 3.137029 3.487276 14 H 2.772315 2.130597 1.088482 3.195312 3.522391 15 H 4.039749 3.522391 3.195312 1.088482 2.130598 16 H 4.473119 3.487276 3.137032 1.087724 2.147927 6 7 8 9 10 6 C 0.000000 7 H 2.903627 0.000000 8 H 2.948911 2.471187 0.000000 9 H 2.112484 3.320196 1.694604 0.000000 10 H 1.087695 3.479443 3.816411 3.079282 0.000000 11 H 1.087387 2.901528 3.320197 2.471187 1.844800 12 H 2.945598 1.844800 3.079282 3.816411 2.999531 13 H 4.473118 4.239214 2.461295 3.417034 4.935732 14 H 4.039748 3.791095 3.056390 3.898472 4.151335 15 H 2.772316 4.939647 3.898472 3.056391 2.620533 16 H 3.424387 5.252658 3.417033 2.461295 3.796981 11 12 13 14 15 11 H 0.000000 12 H 3.479439 0.000000 13 H 5.252658 3.796983 0.000000 14 H 4.939645 2.620533 1.786133 0.000000 15 H 3.791096 4.151337 3.827270 3.456005 0.000000 16 H 4.239214 4.935734 3.315314 3.827274 1.786133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249106 1.254050 0.182397 2 6 0 -1.138278 -0.013768 -0.409396 3 6 0 -1.305730 -1.250105 0.196507 4 6 0 1.305731 -1.250104 0.196506 5 6 0 1.138278 -0.013766 -0.409396 6 6 0 1.249106 1.254051 0.182398 7 1 0 -1.450767 2.136193 -0.420568 8 1 0 -0.847302 -0.029360 -1.446714 9 1 0 0.847302 -0.029358 -1.446714 10 1 0 1.499764 1.330108 1.238081 11 1 0 1.450762 2.136196 -0.420565 12 1 0 -1.499766 1.330108 1.238080 13 1 0 -1.657655 -2.097838 -0.387138 14 1 0 -1.728002 -1.280179 1.199291 15 1 0 1.728003 -1.280179 1.199290 16 1 0 1.657659 -2.097835 -0.387140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266427 3.4181026 2.1836675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9197711048 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 0.000000 0.000000 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. 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) = -231.509922517 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 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 0.008416122 -0.027001050 -0.001959545 2 6 -0.047495678 0.023527943 0.051414611 3 6 -0.014712678 0.030220779 0.005435075 4 6 0.017678978 0.017956365 -0.022898483 5 6 0.058742753 -0.016696980 -0.041513506 6 6 -0.012913651 -0.018924800 0.016698050 7 1 0.009943515 -0.011139273 -0.001419517 8 1 -0.013744807 0.007349072 0.014919036 9 1 0.017250760 -0.004386901 -0.012193129 10 1 -0.008573050 -0.001635948 -0.004931647 11 1 -0.006197886 -0.005027858 0.012699481 12 1 -0.004758629 -0.003080275 -0.008268179 13 1 0.016329723 -0.003316098 -0.016477576 14 1 0.008947007 -0.002523244 -0.011213561 15 1 -0.011709239 0.005297934 0.006854697 16 1 -0.017203242 0.009380332 0.012854192 ------------------------------------------------------------------- Cartesian Forces: Max 0.058742753 RMS 0.019330686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037326723 RMS 0.013799676 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18122 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02504 0.03147 0.04191 0.04781 0.05186 Eigenvalues --- 0.05479 0.05587 0.05940 0.06793 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10196 0.12184 0.15357 0.15971 Eigenvalues --- 0.15982 0.17761 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36935 0.38493 0.39961 Eigenvalues --- 0.40869 0.529521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D4 1 0.58064 -0.57715 0.17005 -0.17005 -0.16960 D42 D17 D35 D36 D20 1 0.16960 -0.16583 0.16582 0.16582 -0.16582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05474 -0.05474 -0.01048 -0.18122 2 R2 -0.58064 0.58064 0.00000 0.00660 3 R3 0.00419 -0.00419 0.00000 0.01802 4 R4 0.00310 -0.00310 0.00000 0.01848 5 R5 -0.05403 0.05403 -0.00125 0.02000 6 R6 0.00025 -0.00025 0.02015 0.02504 7 R7 0.57715 -0.57715 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04191 9 R9 -0.00292 0.00292 0.01075 0.04781 10 R10 -0.05403 0.05403 0.00000 0.05186 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 0.00336 0.05587 13 R13 0.05474 -0.05474 0.00229 0.05940 14 R14 0.00025 -0.00025 0.00159 0.06793 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 -0.00370 0.07711 17 A1 0.11188 -0.11188 0.00000 0.07937 18 A2 -0.02317 0.02317 -0.00075 0.07945 19 A3 -0.01377 0.01377 0.00401 0.08261 20 A4 0.04219 -0.04219 0.00000 0.08315 21 A5 -0.00050 0.00050 0.01118 0.08407 22 A6 -0.02186 0.02186 0.00000 0.10196 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00907 0.00907 -0.01977 0.15357 25 A9 0.00963 -0.00963 0.00103 0.15971 26 A10 -0.11297 0.11297 0.00000 0.15982 27 A11 0.03875 -0.03875 0.00000 0.17761 28 A12 0.03031 -0.03031 0.00640 0.32046 29 A13 -0.04404 0.04404 -0.01263 0.34347 30 A14 -0.00007 0.00007 -0.00030 0.34434 31 A15 0.03381 -0.03381 0.00000 0.34437 32 A16 -0.11297 0.11297 0.00000 0.34437 33 A17 -0.00007 0.00007 0.00016 0.34440 34 A18 -0.04404 0.04404 -0.00072 0.34440 35 A19 0.03031 -0.03031 0.00000 0.34441 36 A20 0.03876 -0.03876 0.00000 0.34441 37 A21 0.03381 -0.03381 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00356 0.36935 39 A23 0.00963 -0.00963 0.00000 0.38493 40 A24 -0.00907 0.00907 -0.01030 0.39961 41 A25 0.11188 -0.11188 0.00000 0.40869 42 A26 -0.00050 0.00050 -0.05247 0.52952 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01377 0.01377 0.000001000.00000 45 A29 -0.02317 0.02317 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.05496 -0.05496 0.000001000.00000 48 D2 0.05451 -0.05451 0.000001000.00000 49 D3 0.17005 -0.17005 0.000001000.00000 50 D4 0.16960 -0.16960 0.000001000.00000 51 D5 -0.00640 0.00640 0.000001000.00000 52 D6 -0.00685 0.00685 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01121 0.01121 0.000001000.00000 55 D9 -0.00346 0.00346 0.000001000.00000 56 D10 0.00346 -0.00346 0.000001000.00000 57 D11 -0.00776 0.00776 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01121 -0.01121 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00776 -0.00776 0.000001000.00000 62 D16 0.05318 -0.05318 0.000001000.00000 63 D17 0.16583 -0.16583 0.000001000.00000 64 D18 -0.00429 0.00429 0.000001000.00000 65 D19 0.05317 -0.05317 0.000001000.00000 66 D20 0.16582 -0.16582 0.000001000.00000 67 D21 -0.00429 0.00429 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01354 0.01354 0.000001000.00000 70 D24 -0.00210 0.00210 0.000001000.00000 71 D25 0.00210 -0.00210 0.000001000.00000 72 D26 -0.01144 0.01144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01354 -0.01354 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01144 -0.01144 0.000001000.00000 77 D31 -0.05318 0.05318 0.000001000.00000 78 D32 -0.05317 0.05317 0.000001000.00000 79 D33 0.00429 -0.00429 0.000001000.00000 80 D34 0.00429 -0.00429 0.000001000.00000 81 D35 -0.16582 0.16582 0.000001000.00000 82 D36 -0.16582 0.16582 0.000001000.00000 83 D37 -0.05496 0.05496 0.000001000.00000 84 D38 0.00640 -0.00640 0.000001000.00000 85 D39 -0.17005 0.17005 0.000001000.00000 86 D40 -0.05451 0.05451 0.000001000.00000 87 D41 0.00686 -0.00686 0.000001000.00000 88 D42 -0.16960 0.16960 0.000001000.00000 RFO step: Lambda0=6.038130465D-04 Lambda=-2.04906654D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06530652 RMS(Int)= 0.00391110 Iteration 2 RMS(Cart)= 0.00400597 RMS(Int)= 0.00155918 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00155910 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R2 4.72094 0.02134 0.00000 0.00513 0.00503 4.72597 R3 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R4 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R5 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R6 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R7 4.93495 0.02988 0.00000 -0.08999 -0.08989 4.84506 R8 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R9 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R10 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R11 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R12 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R13 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R14 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R15 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R16 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 A1 1.49175 0.01492 0.00000 0.03536 0.03950 1.53125 A2 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A3 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A4 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A5 1.80334 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A6 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 A7 2.22872 0.00535 0.00000 -0.06479 -0.06662 2.16210 A8 2.02677 -0.00359 0.00000 0.02776 0.02666 2.05342 A9 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A10 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A11 2.09368 -0.00191 0.00000 0.00948 0.00967 2.10335 A12 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A13 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A14 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 A15 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A16 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A17 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 A18 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A19 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A20 2.09367 -0.00191 0.00000 0.00948 0.00968 2.10335 A21 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A22 2.22872 0.00535 0.00000 -0.06479 -0.06662 2.16211 A23 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A24 2.02677 -0.00359 0.00000 0.02776 0.02666 2.05342 A25 1.49175 0.01492 0.00000 0.03536 0.03950 1.53125 A26 1.80334 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A27 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A28 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A29 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A30 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 D1 1.78674 -0.02751 0.00000 -0.11432 -0.11339 1.67335 D2 -1.30479 -0.01411 0.00000 -0.01500 -0.01516 -1.31995 D3 -2.75542 -0.01545 0.00000 -0.15351 -0.15225 -2.90767 D4 0.43623 -0.00205 0.00000 -0.05418 -0.05401 0.38222 D5 -0.00658 -0.01483 0.00000 -0.11074 -0.11075 -0.11733 D6 -3.09812 -0.00143 0.00000 -0.01142 -0.01251 -3.11063 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07944 -0.00153 0.00000 -0.01267 -0.01266 -2.09210 D9 2.10529 0.00020 0.00000 0.00408 0.00365 2.10894 D10 -2.10529 -0.00020 0.00000 -0.00408 -0.00365 -2.10894 D11 2.09846 -0.00172 0.00000 -0.01674 -0.01631 2.08214 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07944 0.00153 0.00000 0.01267 0.01266 2.09210 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09845 0.00172 0.00000 0.01674 0.01631 -2.08214 D16 -1.76656 0.02840 0.00000 0.10750 0.10562 -1.66094 D17 2.63474 0.02262 0.00000 0.15480 0.15384 2.78859 D18 0.19225 0.00833 0.00000 0.05378 0.05325 0.24550 D19 1.32497 0.01497 0.00000 0.00805 0.00698 1.33196 D20 -0.55690 0.00919 0.00000 0.05535 0.05520 -0.50170 D21 -2.99940 -0.00510 0.00000 -0.04567 -0.04538 -3.04478 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05646 0.00176 0.00000 0.03528 0.03381 2.09027 D24 -2.08296 -0.00213 0.00000 -0.02393 -0.02249 -2.10545 D25 2.08296 0.00213 0.00000 0.02393 0.02249 2.10545 D26 -2.14376 0.00389 0.00000 0.05920 0.05630 -2.08746 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05646 -0.00176 0.00000 -0.03528 -0.03381 -2.09027 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14377 -0.00389 0.00000 -0.05921 -0.05631 2.08746 D31 1.76656 -0.02840 0.00000 -0.10750 -0.10562 1.66094 D32 -1.32497 -0.01497 0.00000 -0.00805 -0.00698 -1.33196 D33 -0.19225 -0.00833 0.00000 -0.05378 -0.05325 -0.24550 D34 2.99940 0.00510 0.00000 0.04567 0.04538 3.04478 D35 -2.63474 -0.02262 0.00000 -0.15480 -0.15384 -2.78858 D36 0.55691 -0.00919 0.00000 -0.05535 -0.05521 0.50170 D37 -1.78674 0.02751 0.00000 0.11432 0.11339 -1.67335 D38 0.00658 0.01483 0.00000 0.11074 0.11075 0.11733 D39 2.75543 0.01545 0.00000 0.15350 0.15225 2.90767 D40 1.30479 0.01411 0.00000 0.01500 0.01516 1.31995 D41 3.09811 0.00143 0.00000 0.01142 0.01251 3.11063 D42 -0.43622 0.00205 0.00000 0.05418 0.05401 -0.38221 Item Value Threshold Converged? Maximum Force 0.037327 0.000450 NO RMS Force 0.013800 0.000300 NO Maximum Displacement 0.201528 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.180848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772475 2.764123 -0.119669 2 6 0 -1.278967 1.478255 -0.228665 3 6 0 -1.002899 0.469236 0.660043 4 6 0 0.853006 -0.233469 -0.963341 5 6 0 0.451972 0.822867 -1.742738 6 6 0 1.037813 2.078691 -1.703148 7 1 0 -1.179268 3.569914 -0.707833 8 1 0 -1.813447 1.223228 -1.136967 9 1 0 -0.456191 0.709329 -2.324175 10 1 0 1.926841 2.235146 -1.110803 11 1 0 0.837903 2.806152 -2.472274 12 1 0 -0.210050 3.044241 0.758359 13 1 0 -1.649663 -0.392645 0.729171 14 1 0 -0.551612 0.711443 1.613826 15 1 0 1.801762 -0.179620 -0.444700 16 1 0 0.605403 -1.246484 -1.243366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386316 0.000000 3 C 2.434657 1.372638 0.000000 4 C 3.512767 2.831088 2.563895 0.000000 5 C 2.811067 2.391255 2.831089 1.372638 0.000000 6 C 2.500873 2.811067 3.512767 2.434657 1.386316 7 H 1.077366 2.148157 3.393582 4.319855 3.358309 8 H 2.119641 1.084306 2.110625 3.043368 2.378943 9 H 3.030191 2.378943 3.043369 2.110625 1.084306 10 H 2.923776 3.410023 3.851975 2.696094 2.137548 11 H 2.851286 3.358308 4.319854 3.393582 2.148158 12 H 1.079686 2.137548 2.696095 3.851976 3.410024 13 H 3.384549 2.134275 1.079778 3.025440 3.464776 14 H 2.695789 2.124104 1.082601 3.083440 3.505156 15 H 3.924024 3.505156 3.083439 1.082601 2.124104 16 H 4.387051 3.464776 3.025442 1.079778 2.134275 6 7 8 9 10 6 C 0.000000 7 H 2.851289 0.000000 8 H 3.030193 2.468456 0.000000 9 H 2.119641 3.364275 1.875020 0.000000 10 H 1.079686 3.404688 3.874844 3.078836 0.000000 11 H 1.077366 2.786676 3.364276 2.468456 1.834513 12 H 2.923776 1.834513 3.078836 3.874844 2.952067 13 H 4.387050 4.241241 2.473932 3.458561 4.804390 14 H 3.924023 3.735627 3.069366 3.939157 3.985975 15 H 2.695789 4.797373 3.939157 3.069367 2.508073 16 H 3.384549 5.164256 3.458560 2.473932 3.726328 11 12 13 14 15 11 H 0.000000 12 H 3.404685 0.000000 13 H 5.164255 3.726328 0.000000 14 H 4.797370 2.508073 1.790905 0.000000 15 H 3.735627 3.985978 3.651806 3.251137 0.000000 16 H 4.241241 4.804392 3.115327 3.651809 1.790905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250437 1.219238 0.196623 2 6 0 -1.195627 -0.008105 -0.445636 3 6 0 -1.281947 -1.215209 0.202117 4 6 0 1.281948 -1.215207 0.202116 5 6 0 1.195628 -0.008103 -0.445636 6 6 0 1.250436 1.219240 0.196624 7 1 0 -1.393340 2.129300 -0.362021 8 1 0 -0.937510 -0.013905 -1.498756 9 1 0 0.937510 -0.013902 -1.498756 10 1 0 1.476033 1.260615 1.251667 11 1 0 1.393335 2.129302 -0.362018 12 1 0 -1.476035 1.260615 1.251666 13 1 0 -1.557661 -2.108688 -0.337879 14 1 0 -1.625568 -1.242888 1.228365 15 1 0 1.625570 -1.242888 1.228363 16 1 0 1.557666 -2.108685 -0.337882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553948 3.3813403 2.2252787 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 224.0966372998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001857 0.000000 0.000000 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. 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) = -231.544175716 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0023 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 0.005166478 -0.017109288 -0.010375990 2 6 -0.026784295 0.021970765 0.031308969 3 6 -0.007605463 0.004566121 0.004165393 4 6 0.005994848 -0.000583304 -0.007731065 5 6 0.038701654 -0.002824222 -0.025972350 6 6 -0.016547843 -0.008887455 0.008617866 7 1 0.005469660 -0.004385264 -0.001994141 8 1 -0.006960128 0.006030241 0.015209893 9 1 0.016668769 -0.002916428 -0.005458601 10 1 -0.004240047 -0.000223022 -0.002086913 11 1 -0.003830185 -0.000864148 0.006140483 12 1 -0.001798116 -0.001147637 -0.004222886 13 1 0.010284928 -0.003451753 -0.012047854 14 1 0.006699541 -0.000594087 -0.008461364 15 1 -0.008313162 0.005090245 0.004670426 16 1 -0.012906639 0.005329236 0.008238135 ------------------------------------------------------------------- Cartesian Forces: Max 0.038701654 RMS 0.012032636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020334000 RMS 0.008783180 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23452 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02125 0.03354 0.04287 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06153 0.07311 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08185 Eigenvalues --- 0.08351 0.10081 0.12371 0.15590 0.15806 Eigenvalues --- 0.15906 0.17466 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38580 0.39315 0.40708 Eigenvalues --- 0.41676 0.524331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.58917 -0.53506 -0.17123 -0.17123 0.16923 R1 D17 D35 D36 D20 1 0.16923 0.14803 -0.14803 -0.14079 0.14078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16923 -0.00096 -0.23452 2 R2 -0.57692 -0.53506 0.00000 0.00627 3 R3 0.00400 -0.00499 -0.03691 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05449 -0.17123 0.00000 0.01905 6 R6 -0.00004 0.02152 -0.01004 0.02125 7 R7 0.57778 0.58917 0.00000 0.03354 8 R8 -0.00416 -0.00591 0.00000 0.04287 9 R9 -0.00306 -0.00217 -0.01761 0.05175 10 R10 -0.05449 -0.17123 0.00000 0.05625 11 R11 -0.00306 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 0.00118 0.05727 13 R13 0.05404 0.16923 0.00166 0.06153 14 R14 -0.00004 0.02152 0.00367 0.07311 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01040 0.07781 17 A1 0.11241 0.10643 0.00000 0.07859 18 A2 -0.02018 -0.01580 -0.00010 0.08095 19 A3 -0.01254 -0.02279 0.00000 0.08098 20 A4 0.03844 0.00177 -0.00372 0.08185 21 A5 0.00021 0.02202 -0.00762 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10081 23 A7 -0.00005 -0.05120 0.00000 0.12371 24 A8 -0.00944 0.03272 -0.02091 0.15590 25 A9 0.00942 0.01720 0.00000 0.15806 26 A10 -0.11151 -0.11626 0.00597 0.15906 27 A11 0.03408 0.03124 0.00000 0.17466 28 A12 0.02480 0.03240 0.00978 0.32047 29 A13 -0.03948 -0.02214 -0.00939 0.34413 30 A14 -0.00182 0.00889 0.00118 0.34436 31 A15 0.02824 0.01154 0.00000 0.34437 32 A16 -0.11151 -0.11626 0.00001 0.34437 33 A17 -0.00182 0.00889 0.00042 0.34441 34 A18 -0.03947 -0.02214 0.00000 0.34441 35 A19 0.02480 0.03240 0.00000 0.34441 36 A20 0.03408 0.03124 -0.00711 0.34467 37 A21 0.02824 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05120 0.00000 0.38580 39 A23 0.00942 0.01720 0.01256 0.39315 40 A24 -0.00944 0.03272 0.00000 0.40708 41 A25 0.11241 0.10643 -0.01173 0.41676 42 A26 0.00021 0.02202 -0.06175 0.52433 43 A27 0.03844 0.00177 0.000001000.00000 44 A28 -0.01254 -0.02279 0.000001000.00000 45 A29 -0.02018 -0.01580 0.000001000.00000 46 A30 -0.01932 -0.00652 0.000001000.00000 47 D1 0.05852 0.06277 0.000001000.00000 48 D2 0.05828 0.07119 0.000001000.00000 49 D3 0.16969 0.12779 0.000001000.00000 50 D4 0.16944 0.13621 0.000001000.00000 51 D5 -0.00523 -0.02184 0.000001000.00000 52 D6 -0.00548 -0.01342 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01230 -0.00214 0.000001000.00000 55 D9 -0.00421 -0.00182 0.000001000.00000 56 D10 0.00421 0.00182 0.000001000.00000 57 D11 -0.00809 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01230 0.00214 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00809 0.00032 0.000001000.00000 62 D16 0.06030 0.05617 0.000001000.00000 63 D17 0.16925 0.14803 0.000001000.00000 64 D18 -0.00249 0.00400 0.000001000.00000 65 D19 0.05906 0.04893 0.000001000.00000 66 D20 0.16801 0.14078 0.000001000.00000 67 D21 -0.00374 -0.00325 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01288 -0.00520 0.000001000.00000 70 D24 -0.00201 0.00078 0.000001000.00000 71 D25 0.00201 -0.00078 0.000001000.00000 72 D26 -0.01087 -0.00598 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01288 0.00520 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01087 0.00598 0.000001000.00000 77 D31 -0.06030 -0.05617 0.000001000.00000 78 D32 -0.05906 -0.04893 0.000001000.00000 79 D33 0.00249 -0.00400 0.000001000.00000 80 D34 0.00373 0.00324 0.000001000.00000 81 D35 -0.16925 -0.14803 0.000001000.00000 82 D36 -0.16801 -0.14079 0.000001000.00000 83 D37 -0.05852 -0.06276 0.000001000.00000 84 D38 0.00523 0.02184 0.000001000.00000 85 D39 -0.16969 -0.12779 0.000001000.00000 86 D40 -0.05827 -0.07118 0.000001000.00000 87 D41 0.00548 0.01343 0.000001000.00000 88 D42 -0.16944 -0.13621 0.000001000.00000 RFO step: Lambda0=3.939040654D-06 Lambda=-4.23874152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07394946 RMS(Int)= 0.00369889 Iteration 2 RMS(Cart)= 0.00420631 RMS(Int)= 0.00144589 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144580 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R2 4.72597 0.00986 0.00000 -0.11091 -0.11064 4.61533 R3 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R5 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R6 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R7 4.84506 0.01159 0.00000 -0.13839 -0.13865 4.70640 R8 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R10 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R11 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R12 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R14 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R15 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.53125 0.01133 0.00000 0.05981 0.06222 1.59347 A2 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A3 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A4 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A5 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73239 A6 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 A7 2.16210 0.00820 0.00000 -0.02945 -0.03049 2.13161 A8 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A9 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A10 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A11 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A12 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A13 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A14 1.89379 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A15 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A16 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A17 1.89379 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A18 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A19 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A20 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A21 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A22 2.16211 0.00820 0.00000 -0.02945 -0.03049 2.13161 A23 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A24 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A25 1.53125 0.01133 0.00000 0.05981 0.06222 1.59347 A26 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73239 A27 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A28 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A29 2.10931 -0.00073 0.00000 0.00690 0.00706 2.11638 A30 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 D1 1.67335 -0.02033 0.00000 -0.12361 -0.12302 1.55033 D2 -1.31995 -0.01081 0.00000 -0.03684 -0.03675 -1.35670 D3 -2.90767 -0.01077 0.00000 -0.12072 -0.11988 -3.02755 D4 0.38222 -0.00125 0.00000 -0.03395 -0.03361 0.34860 D5 -0.11733 -0.01044 0.00000 -0.10196 -0.10197 -0.21929 D6 -3.11063 -0.00091 0.00000 -0.01519 -0.01570 -3.12632 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09210 -0.00054 0.00000 -0.00450 -0.00383 -2.09593 D9 2.10894 0.00084 0.00000 0.01391 0.01358 2.12253 D10 -2.10894 -0.00084 0.00000 -0.01391 -0.01358 -2.12252 D11 2.08214 -0.00138 0.00000 -0.01841 -0.01741 2.06473 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09210 0.00054 0.00000 0.00450 0.00383 2.09593 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08214 0.00138 0.00000 0.01841 0.01741 -2.06473 D16 -1.66094 0.02031 0.00000 0.12093 0.12024 -1.54071 D17 2.78859 0.01618 0.00000 0.15667 0.15623 2.94481 D18 0.24550 0.00558 0.00000 0.04520 0.04473 0.29023 D19 1.33196 0.01074 0.00000 0.03405 0.03394 1.36589 D20 -0.50170 0.00661 0.00000 0.06979 0.06993 -0.43177 D21 -3.04478 -0.00399 0.00000 -0.04168 -0.04157 -3.08635 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09027 0.00012 0.00000 0.01361 0.01136 2.10164 D24 -2.10545 -0.00191 0.00000 -0.02572 -0.02381 -2.12926 D25 2.10545 0.00191 0.00000 0.02572 0.02381 2.12926 D26 -2.08746 0.00203 0.00000 0.03933 0.03517 -2.05229 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09027 -0.00012 0.00000 -0.01361 -0.01136 -2.10163 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08746 -0.00203 0.00000 -0.03933 -0.03517 2.05229 D31 1.66094 -0.02031 0.00000 -0.12093 -0.12024 1.54071 D32 -1.33196 -0.01074 0.00000 -0.03405 -0.03394 -1.36589 D33 -0.24550 -0.00558 0.00000 -0.04520 -0.04473 -0.29024 D34 3.04478 0.00399 0.00000 0.04168 0.04157 3.08635 D35 -2.78858 -0.01618 0.00000 -0.15667 -0.15623 -2.94481 D36 0.50170 -0.00661 0.00000 -0.06979 -0.06993 0.43177 D37 -1.67335 0.02033 0.00000 0.12361 0.12302 -1.55033 D38 0.11733 0.01044 0.00000 0.10196 0.10197 0.21929 D39 2.90767 0.01077 0.00000 0.12072 0.11988 3.02755 D40 1.31995 0.01081 0.00000 0.03684 0.03675 1.35670 D41 3.11063 0.00091 0.00000 0.01519 0.01570 3.12632 D42 -0.38221 0.00125 0.00000 0.03395 0.03361 -0.34860 Item Value Threshold Converged? Maximum Force 0.020334 0.000450 NO RMS Force 0.008783 0.000300 NO Maximum Displacement 0.221199 0.001800 NO RMS Displacement 0.074661 0.001200 NO Predicted change in Energy=-2.510895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755389 2.746064 -0.138554 2 6 0 -1.337445 1.495213 -0.213047 3 6 0 -0.978566 0.471013 0.629152 4 6 0 0.824228 -0.211582 -0.947775 5 6 0 0.475821 0.808654 -1.799133 6 6 0 1.012518 2.076679 -1.684962 7 1 0 -1.116863 3.565348 -0.731963 8 1 0 -1.926109 1.259099 -1.084308 9 1 0 -0.388286 0.676832 -2.429461 10 1 0 1.866016 2.233498 -1.050280 11 1 0 0.810981 2.835407 -2.418268 12 1 0 -0.152308 2.997700 0.715171 13 1 0 -1.555467 -0.435380 0.683919 14 1 0 -0.434558 0.692377 1.531489 15 1 0 1.713110 -0.120799 -0.347103 16 1 0 0.542449 -1.229717 -1.151156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381654 0.000000 3 C 2.411439 1.373710 0.000000 4 C 3.449305 2.850579 2.490522 0.000000 5 C 2.833189 2.504987 2.850580 1.373710 0.000000 6 C 2.442325 2.833189 3.449305 2.411439 1.381654 7 H 1.074255 2.145551 3.383292 4.252013 3.357805 8 H 2.115680 1.077669 2.110654 3.121842 2.546201 9 H 3.108817 2.546200 3.121843 2.110655 1.077669 10 H 2.822364 3.392372 3.744128 2.659745 2.126877 11 H 2.767417 3.357805 4.252012 3.383293 2.145551 12 H 1.075115 2.126877 2.659746 3.744129 3.392372 13 H 3.382037 2.139923 1.075808 2.894039 3.440828 14 H 2.666384 2.122064 1.076642 2.923771 3.454758 15 H 3.788916 3.454757 2.923770 1.076642 2.122064 16 H 4.303091 3.440828 2.894040 1.075808 2.139923 6 7 8 9 10 6 C 0.000000 7 H 2.767419 0.000000 8 H 3.108818 2.469374 0.000000 9 H 2.115680 3.428680 2.124469 0.000000 10 H 1.075115 3.282183 3.915460 3.067120 0.000000 11 H 1.074255 2.663273 3.428681 2.469375 1.829423 12 H 2.822364 1.829423 3.067120 3.915459 2.788272 13 H 4.303090 4.266488 2.476946 3.506061 4.672998 14 H 3.788915 3.720580 3.064032 3.961250 3.785925 15 H 2.666385 4.663105 3.961250 3.064032 2.461819 16 H 3.382037 5.091335 3.506060 2.476946 3.708890 11 12 13 14 15 11 H 0.000000 12 H 3.282180 0.000000 13 H 5.091335 3.708891 0.000000 14 H 4.663103 2.461819 1.801845 0.000000 15 H 3.720580 3.785928 3.441738 2.966958 0.000000 16 H 4.266488 4.672999 2.898228 3.441740 1.801845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221163 1.206909 0.202400 2 6 0 -1.252494 -0.003041 -0.463940 3 6 0 -1.245261 -1.204410 0.202197 4 6 0 1.245261 -1.204409 0.202196 5 6 0 1.252494 -0.003040 -0.463940 6 6 0 1.221162 1.206909 0.202401 7 1 0 -1.331638 2.136513 -0.324530 8 1 0 -1.062235 -0.004719 -1.524680 9 1 0 1.062234 -0.004717 -1.524680 10 1 0 1.394135 1.229975 1.263259 11 1 0 1.331635 2.136514 -0.324528 12 1 0 -1.394137 1.229976 1.263258 13 1 0 -1.449113 -2.128332 -0.309832 14 1 0 -1.483479 -1.230195 1.251838 15 1 0 1.483480 -1.230195 1.251837 16 1 0 1.449115 -2.128331 -0.309834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804773 3.4220905 2.2632749 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 224.9221984138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001302 0.000000 0.000000 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.568973218 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004883782 -0.012469506 -0.013931917 2 6 -0.009559975 0.014239758 0.025890636 3 6 -0.002241420 -0.001307699 -0.004183165 4 6 -0.004245810 -0.000548761 -0.002429896 5 6 0.029841378 -0.000678786 -0.008574168 6 6 -0.017952836 -0.003822779 0.006043517 7 1 0.002050288 -0.002210028 -0.000741948 8 1 -0.006120751 0.003321833 0.007945402 9 1 0.008894805 -0.002363539 -0.005188901 10 1 -0.001252445 0.000903864 -0.000664154 11 1 -0.001655287 -0.000807029 0.002499339 12 1 -0.000190084 0.000501600 -0.001593413 13 1 0.005224390 -0.001435102 -0.007888051 14 1 0.004449806 -0.000071448 -0.004181996 15 1 -0.004075189 0.003156418 0.003274904 16 1 -0.008050653 0.003591204 0.003723809 ------------------------------------------------------------------- Cartesian Forces: Max 0.029841378 RMS 0.008203464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013873394 RMS 0.005609735 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23377 0.00607 0.01449 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05559 0.05718 Eigenvalues --- 0.05765 0.05968 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07785 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09664 0.12963 0.15515 0.15523 Eigenvalues --- 0.15725 0.17633 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38601 0.39248 0.40632 Eigenvalues --- 0.41696 0.518751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.59375 -0.53495 -0.17124 -0.17124 0.16890 R1 D17 D35 D36 D20 1 0.16890 0.14495 -0.14495 -0.14090 0.14090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.16890 -0.00182 -0.23377 2 R2 -0.57694 -0.53495 0.00000 0.00607 3 R3 0.00406 -0.00500 -0.02751 0.01449 4 R4 0.00298 -0.00469 0.00000 0.01759 5 R5 -0.05428 -0.17124 0.00000 0.01944 6 R6 -0.00002 0.02162 -0.01444 0.02306 7 R7 0.57697 0.59375 0.00000 0.03568 8 R8 -0.00411 -0.00587 0.00000 0.04485 9 R9 -0.00303 -0.00207 0.01295 0.05559 10 R10 -0.05428 -0.17124 -0.00751 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05765 12 R12 -0.00411 -0.00587 0.00000 0.05968 13 R13 0.05415 0.16890 0.00095 0.06457 14 R14 -0.00002 0.02162 0.00299 0.07317 15 R15 0.00298 -0.00469 0.00000 0.07490 16 R16 0.00406 -0.00500 0.00000 0.07737 17 A1 0.11080 0.10457 -0.00456 0.07785 18 A2 -0.02090 -0.01626 0.00000 0.07874 19 A3 -0.01086 -0.02111 -0.00086 0.08000 20 A4 0.03768 0.00151 -0.00145 0.08429 21 A5 0.00203 0.02381 0.00098 0.08599 22 A6 -0.01769 -0.00535 0.00000 0.09664 23 A7 -0.00004 -0.04964 0.00000 0.12963 24 A8 -0.00955 0.03101 0.00000 0.15515 25 A9 0.00954 0.01690 0.00735 0.15523 26 A10 -0.11026 -0.11043 0.00847 0.15725 27 A11 0.03023 0.02616 0.00000 0.17633 28 A12 0.01783 0.02541 0.00991 0.31966 29 A13 -0.03793 -0.02278 -0.00295 0.34422 30 A14 -0.00263 0.00865 0.00000 0.34437 31 A15 0.02309 0.00801 0.00000 0.34437 32 A16 -0.11026 -0.11043 -0.00073 0.34438 33 A17 -0.00263 0.00865 0.00000 0.34441 34 A18 -0.03793 -0.02278 0.00000 0.34441 35 A19 0.01783 0.02541 0.00015 0.34444 36 A20 0.03023 0.02616 -0.00314 0.34463 37 A21 0.02309 0.00801 0.00000 0.34598 38 A22 -0.00004 -0.04964 0.00000 0.38601 39 A23 0.00954 0.01690 0.00699 0.39248 40 A24 -0.00955 0.03101 0.00000 0.40632 41 A25 0.11080 0.10457 -0.00603 0.41696 42 A26 0.00203 0.02381 -0.03484 0.51875 43 A27 0.03768 0.00151 0.000001000.00000 44 A28 -0.01086 -0.02111 0.000001000.00000 45 A29 -0.02090 -0.01626 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06061 0.06649 0.000001000.00000 48 D2 0.05962 0.07232 0.000001000.00000 49 D3 0.17088 0.13093 0.000001000.00000 50 D4 0.16990 0.13676 0.000001000.00000 51 D5 -0.00447 -0.01875 0.000001000.00000 52 D6 -0.00545 -0.01293 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01150 -0.00241 0.000001000.00000 55 D9 -0.00270 -0.00212 0.000001000.00000 56 D10 0.00270 0.00212 0.000001000.00000 57 D11 -0.00880 -0.00029 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01150 0.00241 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00880 0.00029 0.000001000.00000 62 D16 0.06157 0.05290 0.000001000.00000 63 D17 0.17079 0.14495 0.000001000.00000 64 D18 -0.00342 0.00207 0.000001000.00000 65 D19 0.06009 0.04885 0.000001000.00000 66 D20 0.16931 0.14090 0.000001000.00000 67 D21 -0.00490 -0.00198 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01126 -0.00190 0.000001000.00000 70 D24 -0.00076 0.00153 0.000001000.00000 71 D25 0.00076 -0.00153 0.000001000.00000 72 D26 -0.01050 -0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01126 0.00190 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01050 0.00343 0.000001000.00000 77 D31 -0.06157 -0.05290 0.000001000.00000 78 D32 -0.06010 -0.04885 0.000001000.00000 79 D33 0.00342 -0.00207 0.000001000.00000 80 D34 0.00490 0.00198 0.000001000.00000 81 D35 -0.17079 -0.14495 0.000001000.00000 82 D36 -0.16931 -0.14090 0.000001000.00000 83 D37 -0.06061 -0.06649 0.000001000.00000 84 D38 0.00447 0.01875 0.000001000.00000 85 D39 -0.17089 -0.13093 0.000001000.00000 86 D40 -0.05962 -0.07232 0.000001000.00000 87 D41 0.00545 0.01293 0.000001000.00000 88 D42 -0.16990 -0.13676 0.000001000.00000 RFO step: Lambda0=1.421810101D-05 Lambda=-2.82152701D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06561114 RMS(Int)= 0.00219081 Iteration 2 RMS(Cart)= 0.00300674 RMS(Int)= 0.00069325 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R2 4.61533 0.00121 0.00000 -0.15747 -0.15737 4.45796 R3 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R5 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R6 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R7 4.70640 0.00087 0.00000 -0.16646 -0.16656 4.53985 R8 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R14 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 A1 1.59347 0.00750 0.00000 0.05633 0.05639 1.64987 A2 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11493 A3 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A4 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A5 1.73239 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A6 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 A7 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A8 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A9 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A11 2.11680 -0.00106 0.00000 -0.00058 -0.00027 2.11654 A12 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A13 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A14 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A15 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A16 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A17 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A18 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A19 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A20 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11654 A21 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A22 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A23 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A24 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A25 1.59347 0.00750 0.00000 0.05633 0.05639 1.64987 A26 1.73239 -0.00983 0.00000 -0.05004 -0.05018 1.68221 A27 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67250 A28 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A29 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11494 A30 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 D1 1.55033 -0.01387 0.00000 -0.10419 -0.10421 1.44612 D2 -1.35670 -0.00790 0.00000 -0.04905 -0.04905 -1.40575 D3 -3.02755 -0.00619 0.00000 -0.07095 -0.07094 -3.09850 D4 0.34860 -0.00021 0.00000 -0.01581 -0.01578 0.33282 D5 -0.21929 -0.00687 0.00000 -0.07902 -0.07912 -0.29841 D6 -3.12632 -0.00090 0.00000 -0.02388 -0.02396 3.13290 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09593 -0.00046 0.00000 -0.00554 -0.00471 -2.10064 D9 2.12253 0.00038 0.00000 0.00653 0.00698 2.12950 D10 -2.12252 -0.00038 0.00000 -0.00653 -0.00698 -2.12950 D11 2.06473 -0.00084 0.00000 -0.01207 -0.01169 2.05305 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09593 0.00046 0.00000 0.00554 0.00471 2.10064 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06473 0.00084 0.00000 0.01207 0.01169 -2.05304 D16 -1.54071 0.01377 0.00000 0.10310 0.10308 -1.43763 D17 2.94481 0.01006 0.00000 0.10874 0.10884 3.05365 D18 0.29023 0.00378 0.00000 0.03991 0.03980 0.33003 D19 1.36589 0.00777 0.00000 0.04815 0.04816 1.41406 D20 -0.43177 0.00406 0.00000 0.05379 0.05392 -0.37785 D21 -3.08635 -0.00222 0.00000 -0.01504 -0.01512 -3.10146 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10164 -0.00011 0.00000 0.00639 0.00482 2.10646 D24 -2.12926 -0.00056 0.00000 -0.00836 -0.00762 -2.13688 D25 2.12926 0.00056 0.00000 0.00836 0.00762 2.13688 D26 -2.05229 0.00045 0.00000 0.01475 0.01244 -2.03985 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10163 0.00011 0.00000 -0.00639 -0.00482 -2.10645 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05229 -0.00045 0.00000 -0.01475 -0.01244 2.03985 D31 1.54071 -0.01377 0.00000 -0.10310 -0.10308 1.43763 D32 -1.36589 -0.00777 0.00000 -0.04815 -0.04816 -1.41406 D33 -0.29024 -0.00378 0.00000 -0.03991 -0.03980 -0.33003 D34 3.08635 0.00222 0.00000 0.01504 0.01512 3.10146 D35 -2.94481 -0.01006 0.00000 -0.10874 -0.10884 -3.05365 D36 0.43177 -0.00406 0.00000 -0.05379 -0.05392 0.37785 D37 -1.55033 0.01387 0.00000 0.10419 0.10421 -1.44612 D38 0.21929 0.00687 0.00000 0.07902 0.07912 0.29841 D39 3.02755 0.00619 0.00000 0.07094 0.07094 3.09850 D40 1.35670 0.00790 0.00000 0.04905 0.04905 1.40575 D41 3.12632 0.00090 0.00000 0.02388 0.02396 -3.13290 D42 -0.34860 0.00021 0.00000 0.01581 0.01578 -0.33282 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.196541 0.001800 NO RMS Displacement 0.065682 0.001200 NO Predicted change in Energy=-1.476779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727900 2.731203 -0.166455 2 6 0 -1.362479 1.506726 -0.189823 3 6 0 -0.948971 0.462138 0.597225 4 6 0 0.790022 -0.196300 -0.923895 5 6 0 0.502879 0.800444 -1.821474 6 6 0 0.979727 2.084642 -1.660136 7 1 0 -1.084118 3.552631 -0.757247 8 1 0 -2.012027 1.289185 -1.021086 9 1 0 -0.314275 0.646364 -2.506131 10 1 0 1.799495 2.263616 -0.989077 11 1 0 0.781187 2.846369 -2.388850 12 1 0 -0.081066 2.975656 0.655870 13 1 0 -1.496705 -0.460500 0.631600 14 1 0 -0.330554 0.653789 1.455561 15 1 0 1.623211 -0.085969 -0.253422 16 1 0 0.481705 -1.209589 -1.098942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379340 0.000000 3 C 2.404316 1.371713 0.000000 4 C 3.383500 2.841200 2.402383 0.000000 5 C 2.825196 2.576951 2.841201 1.371713 0.000000 6 C 2.359049 2.825196 3.383500 2.404316 1.379340 7 H 1.072693 2.141304 3.376982 4.194598 3.350473 8 H 2.111585 1.077143 2.105475 3.172947 2.684072 9 H 3.160968 2.684071 3.172947 2.105475 1.077143 10 H 2.698716 3.348099 3.649074 2.659787 2.124846 11 H 2.688801 3.350473 4.194598 3.376982 2.141304 12 H 1.074417 2.124846 2.659787 3.649075 3.348099 13 H 3.378598 2.136055 1.073525 2.778216 3.406741 14 H 2.665421 2.121240 1.075133 2.764082 3.384534 15 H 3.670388 3.384534 2.764081 1.075133 2.121240 16 H 4.226407 3.406741 2.778217 1.073525 2.136055 6 7 8 9 10 6 C 0.000000 7 H 2.688802 0.000000 8 H 3.160970 2.460450 0.000000 9 H 2.111585 3.478166 2.345408 0.000000 10 H 1.074417 3.167101 3.934240 3.063491 0.000000 11 H 1.072693 2.576878 3.478168 2.460450 1.826449 12 H 2.698716 1.826449 3.063491 3.934239 2.597953 13 H 4.226407 4.266655 2.461367 3.531096 4.573001 14 H 3.670387 3.723932 3.060206 3.961732 3.620070 15 H 2.665421 4.563210 3.961732 3.060206 2.468363 16 H 3.378598 5.024669 3.531095 2.461367 3.716422 11 12 13 14 15 11 H 0.000000 12 H 3.167099 0.000000 13 H 5.024669 3.716422 0.000000 14 H 4.563209 2.468363 1.811204 0.000000 15 H 3.723932 3.620072 3.264570 2.699085 0.000000 16 H 4.266656 4.573002 2.733133 3.264571 1.811204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179525 1.203302 0.200424 2 6 0 -1.288476 -0.002016 -0.461327 3 6 0 -1.201191 -1.200916 0.199444 4 6 0 1.201192 -1.200915 0.199443 5 6 0 1.288476 -0.002016 -0.461327 6 6 0 1.179524 1.203303 0.200425 7 1 0 -1.288440 2.134653 -0.320530 8 1 0 -1.172704 -0.003618 -1.532229 9 1 0 1.172704 -0.003617 -1.532229 10 1 0 1.298976 1.232926 1.267770 11 1 0 1.288438 2.134654 -0.320528 12 1 0 -1.298977 1.232927 1.267769 13 1 0 -1.366566 -2.131274 -0.310007 14 1 0 -1.349542 -1.234915 1.263750 15 1 0 1.349543 -1.234916 1.263749 16 1 0 1.366567 -2.131273 -0.310009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941144 3.5235336 2.3112581 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2635913389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. 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) = -231.583867160 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007173049 -0.008553992 -0.013904094 2 6 -0.005238648 0.008763595 0.018842839 3 6 0.001264183 -0.003038166 -0.006104078 4 6 -0.006861399 0.000038440 0.001003486 5 6 0.021000870 -0.001171482 -0.004109157 6 6 -0.016483447 0.000403109 0.006788489 7 1 0.000095133 -0.000625822 0.000272800 8 1 -0.004815958 0.002608249 0.005886401 9 1 0.006661695 -0.001737557 -0.004153249 10 1 -0.000191387 0.000751089 -0.000934633 11 1 -0.000002783 -0.000588773 0.000358432 12 1 -0.000549532 0.000886674 -0.000621361 13 1 0.002251927 -0.000749345 -0.004240109 14 1 0.002118521 -0.000161565 -0.002143069 15 1 -0.002130147 0.001447141 0.001573286 16 1 -0.004292078 0.001728408 0.001484017 ------------------------------------------------------------------- Cartesian Forces: Max 0.021000870 RMS 0.006207006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010143091 RMS 0.003810749 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23333 0.00599 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04732 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07448 Eigenvalues --- 0.07736 0.07893 0.07897 0.07943 0.08679 Eigenvalues --- 0.08849 0.09238 0.13628 0.15304 0.15342 Eigenvalues --- 0.15689 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38558 0.39145 0.40597 Eigenvalues --- 0.41690 0.515641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.59504 -0.53980 -0.17092 -0.17092 0.16862 R1 D17 D35 D36 D20 1 0.16862 0.14387 -0.14387 -0.14065 0.14065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16862 -0.00019 -0.23333 2 R2 -0.57737 -0.53980 0.00000 0.00599 3 R3 0.00421 -0.00501 -0.02279 0.01387 4 R4 0.00312 -0.00471 0.00000 0.01690 5 R5 -0.05387 -0.17092 0.00000 0.01963 6 R6 0.00009 0.02166 -0.00959 0.02306 7 R7 0.57829 0.59504 0.00000 0.03711 8 R8 -0.00396 -0.00589 0.00000 0.04732 9 R9 -0.00289 -0.00209 -0.00371 0.05513 10 R10 -0.05387 -0.17092 0.00000 0.05782 11 R11 -0.00289 -0.00209 -0.00929 0.05889 12 R12 -0.00396 -0.00589 0.00000 0.06096 13 R13 0.05439 0.16862 0.00086 0.06579 14 R14 0.00009 0.02166 -0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00421 -0.00501 0.00000 0.07736 17 A1 0.10924 0.10494 -0.00081 0.07893 18 A2 -0.02420 -0.01858 0.00000 0.07897 19 A3 -0.00977 -0.02010 -0.00058 0.07943 20 A4 0.03912 0.00236 -0.00062 0.08679 21 A5 0.00276 0.02275 0.00042 0.08849 22 A6 -0.01695 -0.00515 0.00000 0.09238 23 A7 0.00020 -0.04824 0.00000 0.13628 24 A8 -0.00923 0.02997 0.00000 0.15304 25 A9 0.00925 0.01610 0.00282 0.15342 26 A10 -0.11065 -0.10458 -0.00691 0.15689 27 A11 0.02911 0.02392 0.00000 0.17994 28 A12 0.01265 0.02081 0.00758 0.31803 29 A13 -0.03814 -0.02623 -0.00095 0.34424 30 A14 -0.00101 0.00751 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11065 -0.10458 -0.00028 0.34438 33 A17 -0.00101 0.00751 0.00000 0.34441 34 A18 -0.03814 -0.02623 0.00000 0.34441 35 A19 0.01265 0.02081 -0.00014 0.34444 36 A20 0.02911 0.02392 -0.00124 0.34465 37 A21 0.01950 0.00612 0.00000 0.34598 38 A22 0.00020 -0.04824 0.00000 0.38558 39 A23 0.00925 0.01610 0.00655 0.39145 40 A24 -0.00923 0.02997 0.00000 0.40597 41 A25 0.10924 0.10494 -0.00216 0.41690 42 A26 0.00276 0.02275 -0.01990 0.51564 43 A27 0.03912 0.00236 0.000001000.00000 44 A28 -0.00977 -0.02010 0.000001000.00000 45 A29 -0.02420 -0.01858 0.000001000.00000 46 A30 -0.01695 -0.00515 0.000001000.00000 47 D1 0.06193 0.06508 0.000001000.00000 48 D2 0.05962 0.07049 0.000001000.00000 49 D3 0.17229 0.13029 0.000001000.00000 50 D4 0.16998 0.13570 0.000001000.00000 51 D5 -0.00371 -0.01941 0.000001000.00000 52 D6 -0.00602 -0.01400 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00971 -0.00158 0.000001000.00000 55 D9 0.00009 -0.00071 0.000001000.00000 56 D10 -0.00009 0.00071 0.000001000.00000 57 D11 -0.00980 -0.00088 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00971 0.00158 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00980 0.00088 0.000001000.00000 62 D16 0.05935 0.05096 0.000001000.00000 63 D17 0.16921 0.14387 0.000001000.00000 64 D18 -0.00538 0.00123 0.000001000.00000 65 D19 0.05872 0.04775 0.000001000.00000 66 D20 0.16858 0.14065 0.000001000.00000 67 D21 -0.00601 -0.00198 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00935 0.00154 0.000001000.00000 70 D24 0.00169 0.00357 0.000001000.00000 71 D25 -0.00169 -0.00357 0.000001000.00000 72 D26 -0.01104 -0.00203 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00935 -0.00154 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01104 0.00203 0.000001000.00000 77 D31 -0.05935 -0.05096 0.000001000.00000 78 D32 -0.05872 -0.04775 0.000001000.00000 79 D33 0.00538 -0.00123 0.000001000.00000 80 D34 0.00601 0.00198 0.000001000.00000 81 D35 -0.16921 -0.14387 0.000001000.00000 82 D36 -0.16858 -0.14065 0.000001000.00000 83 D37 -0.06193 -0.06508 0.000001000.00000 84 D38 0.00371 0.01941 0.000001000.00000 85 D39 -0.17229 -0.13029 0.000001000.00000 86 D40 -0.05961 -0.07049 0.000001000.00000 87 D41 0.00602 0.01401 0.000001000.00000 88 D42 -0.16998 -0.13570 0.000001000.00000 RFO step: Lambda0=1.499201501D-07 Lambda=-2.01117785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06183020 RMS(Int)= 0.00195180 Iteration 2 RMS(Cart)= 0.00281255 RMS(Int)= 0.00046522 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R2 4.45796 -0.00199 0.00000 -0.16959 -0.16956 4.28840 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R5 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R6 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R7 4.53985 -0.00118 0.00000 -0.17755 -0.17758 4.36227 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R10 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R14 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A2 2.11493 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A3 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08532 A4 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A5 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A6 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 A7 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A8 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A9 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A10 1.63447 0.00504 0.00000 0.05647 0.05602 1.69049 A11 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A12 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A13 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A14 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 A15 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A16 1.63447 0.00504 0.00000 0.05647 0.05602 1.69049 A17 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 A18 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A19 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A20 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A21 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A22 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A23 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A24 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A25 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A26 1.68221 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A27 1.67250 0.00307 0.00000 0.01765 0.01773 1.69024 A28 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08532 A29 2.11494 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A30 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 D1 1.44612 -0.01008 0.00000 -0.10140 -0.10150 1.34462 D2 -1.40575 -0.00620 0.00000 -0.05998 -0.06001 -1.46576 D3 -3.09850 -0.00332 0.00000 -0.04691 -0.04709 3.13760 D4 0.33282 0.00056 0.00000 -0.00550 -0.00561 0.32722 D5 -0.29841 -0.00526 0.00000 -0.07986 -0.07991 -0.37832 D6 3.13290 -0.00138 0.00000 -0.03844 -0.03842 3.09448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10064 -0.00010 0.00000 -0.00194 -0.00112 -2.10176 D9 2.12950 0.00047 0.00000 0.00825 0.00925 2.13875 D10 -2.12950 -0.00047 0.00000 -0.00825 -0.00925 -2.13875 D11 2.05305 -0.00057 0.00000 -0.01019 -0.01038 2.04267 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10064 0.00010 0.00000 0.00194 0.00112 2.10177 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05304 0.00057 0.00000 0.01019 0.01038 -2.04267 D16 -1.43763 0.01014 0.00000 0.10033 0.10041 -1.33722 D17 3.05365 0.00615 0.00000 0.07790 0.07805 3.13170 D18 0.33003 0.00329 0.00000 0.04834 0.04835 0.37839 D19 1.41406 0.00619 0.00000 0.05865 0.05863 1.47269 D20 -0.37785 0.00220 0.00000 0.03622 0.03627 -0.34158 D21 -3.10146 -0.00066 0.00000 0.00666 0.00658 -3.09489 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10646 -0.00032 0.00000 0.00109 -0.00010 2.10635 D24 -2.13688 -0.00042 0.00000 -0.00776 -0.00786 -2.14474 D25 2.13688 0.00042 0.00000 0.00775 0.00786 2.14474 D26 -2.03985 0.00011 0.00000 0.00884 0.00776 -2.03209 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10645 0.00032 0.00000 -0.00109 0.00010 -2.10635 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03985 -0.00011 0.00000 -0.00884 -0.00776 2.03210 D31 1.43763 -0.01014 0.00000 -0.10033 -0.10041 1.33722 D32 -1.41406 -0.00619 0.00000 -0.05865 -0.05863 -1.47269 D33 -0.33003 -0.00329 0.00000 -0.04834 -0.04835 -0.37839 D34 3.10146 0.00066 0.00000 -0.00666 -0.00658 3.09489 D35 -3.05365 -0.00615 0.00000 -0.07790 -0.07805 -3.13170 D36 0.37785 -0.00220 0.00000 -0.03622 -0.03627 0.34158 D37 -1.44612 0.01008 0.00000 0.10140 0.10150 -1.34462 D38 0.29841 0.00526 0.00000 0.07986 0.07991 0.37832 D39 3.09850 0.00332 0.00000 0.04691 0.04709 -3.13760 D40 1.40575 0.00620 0.00000 0.05998 0.06001 1.46576 D41 -3.13290 0.00138 0.00000 0.03844 0.03842 -3.09449 D42 -0.33282 -0.00056 0.00000 0.00549 0.00561 -0.32722 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.174663 0.001800 NO RMS Displacement 0.061752 0.001200 NO Predicted change in Energy=-1.026062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698441 2.717582 -0.197735 2 6 0 -1.377483 1.516661 -0.164521 3 6 0 -0.917517 0.448936 0.564692 4 6 0 0.753454 -0.183747 -0.896927 5 6 0 0.530733 0.794151 -1.833660 6 6 0 0.944236 2.095614 -1.634604 7 1 0 -1.067174 3.542926 -0.774724 8 1 0 -2.091361 1.322207 -0.947654 9 1 0 -0.230057 0.617460 -2.575760 10 1 0 1.731787 2.298565 -0.932972 11 1 0 0.760504 2.850911 -2.373414 12 1 0 -0.012522 2.959016 0.592796 13 1 0 -1.457541 -0.477613 0.591187 14 1 0 -0.238126 0.611575 1.380959 15 1 0 1.533645 -0.059274 -0.168831 16 1 0 0.435992 -1.194564 -1.065112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380005 0.000000 3 C 2.403341 1.372354 0.000000 4 C 3.318822 2.822888 2.308412 0.000000 5 C 2.808328 2.636159 2.822888 1.372354 0.000000 6 C 2.269323 2.808329 3.318822 2.403341 1.380005 7 H 1.072414 2.138782 3.374790 4.149422 3.351181 8 H 2.109426 1.077373 2.104211 3.219229 2.817663 9 H 3.207008 2.817663 3.219230 2.104211 1.077373 10 H 2.573356 3.296885 3.561312 2.668390 2.125331 11 H 2.622951 3.351181 4.149422 3.374790 2.138782 12 H 1.074111 2.125331 2.668391 3.561313 3.296885 13 H 3.377559 2.134158 1.072763 2.681295 3.383859 14 H 2.671972 2.122692 1.074391 2.608550 3.310326 15 H 3.562861 3.310326 2.608550 1.074391 2.122692 16 H 4.164634 3.383859 2.681295 1.072763 2.134158 6 7 8 9 10 6 C 0.000000 7 H 2.622952 0.000000 8 H 3.207009 2.451623 0.000000 9 H 2.109426 3.535936 2.571351 0.000000 10 H 1.074111 3.067191 3.945878 3.061650 0.000000 11 H 1.072414 2.524896 3.535938 2.451623 1.823006 12 H 2.573356 1.823006 3.061650 3.945877 2.409726 13 H 4.164634 4.264133 2.451349 3.568677 4.494668 14 H 3.562860 3.731904 3.059725 3.956732 3.475740 15 H 2.671972 4.484106 3.956731 3.059725 2.486479 16 H 3.377559 4.978719 3.568676 2.451349 3.728069 11 12 13 14 15 11 H 0.000000 12 H 3.067190 0.000000 13 H 4.978720 3.728069 0.000000 14 H 4.484106 2.486479 1.815776 0.000000 15 H 3.731904 3.475742 3.114455 2.447665 0.000000 16 H 4.264133 4.494669 2.615877 3.114456 1.815776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134661 1.202654 0.196105 2 6 0 -1.318079 -0.001678 -0.452243 3 6 0 -1.154206 -1.200607 0.195115 4 6 0 1.154206 -1.200607 0.195114 5 6 0 1.318080 -0.001678 -0.452243 6 6 0 1.134661 1.202654 0.196105 7 1 0 -1.262448 2.132455 -0.322752 8 1 0 -1.285676 -0.001689 -1.529128 9 1 0 1.285675 -0.001688 -1.529128 10 1 0 1.204863 1.242426 1.267181 11 1 0 1.262448 2.132456 -0.322750 12 1 0 -1.204863 1.242427 1.267181 13 1 0 -1.307939 -2.131429 -0.315529 14 1 0 -1.223832 -1.243979 1.266369 15 1 0 1.223833 -1.243980 1.266369 16 1 0 1.307939 -2.131429 -0.315531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045402 3.6400977 2.3575435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6233670574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724530. 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) = -231.593932927 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.007660392 -0.006148417 -0.012624516 2 6 -0.003037299 0.004665198 0.014101346 3 6 0.001709418 -0.002194459 -0.006846451 4 6 -0.007228507 0.001189704 0.000971702 5 6 0.014922794 -0.002135034 -0.001608561 6 6 -0.014379342 0.002196516 0.006653870 7 1 -0.000817349 0.000165020 0.001038364 8 1 -0.003399356 0.001949815 0.004895943 9 1 0.005424594 -0.001391210 -0.002822476 10 1 0.000923234 0.000235473 -0.001583703 11 1 0.001056511 -0.000544492 -0.000600731 12 1 -0.001402551 0.001116072 0.000450690 13 1 0.000456402 -0.000157573 -0.001628402 14 1 -0.000066511 0.000186650 -0.000351907 15 1 -0.000245319 0.000254369 -0.000195506 16 1 -0.001577111 0.000612369 0.000150337 ------------------------------------------------------------------- Cartesian Forces: Max 0.014922794 RMS 0.004949228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121587 RMS 0.002557829 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23290 0.00594 0.01528 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07114 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08861 Eigenvalues --- 0.08961 0.09104 0.14360 0.15132 0.15165 Eigenvalues --- 0.15787 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38501 0.39049 0.40579 Eigenvalues --- 0.41659 0.514081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.58915 -0.55168 -0.17027 -0.17027 0.16832 R1 D17 D35 D36 D20 1 0.16832 0.14527 -0.14527 -0.14127 0.14126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16832 0.00237 -0.23290 2 R2 -0.57734 -0.55168 0.00000 0.00594 3 R3 0.00432 -0.00504 -0.01610 0.01528 4 R4 0.00321 -0.00473 0.00000 0.01604 5 R5 -0.05349 -0.17027 0.00000 0.01977 6 R6 0.00016 0.02178 -0.00609 0.02300 7 R7 0.58098 0.58915 0.00000 0.03835 8 R8 -0.00387 -0.00595 0.00000 0.04981 9 R9 -0.00280 -0.00214 -0.00118 0.05382 10 R10 -0.05349 -0.17027 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00595 -0.00518 0.06216 13 R13 0.05439 0.16832 -0.00042 0.06547 14 R14 0.00016 0.02178 -0.00139 0.06887 15 R15 0.00321 -0.00473 0.00000 0.07114 16 R16 0.00432 -0.00504 0.00000 0.07923 17 A1 0.10797 0.10717 -0.00024 0.07997 18 A2 -0.02939 -0.02258 0.00000 0.08015 19 A3 -0.00963 -0.01990 0.00016 0.08059 20 A4 0.04059 0.00407 0.00000 0.08861 21 A5 0.00323 0.02008 0.00033 0.08961 22 A6 -0.01701 -0.00602 -0.00014 0.09104 23 A7 0.00035 -0.04672 0.00000 0.14360 24 A8 -0.00859 0.02899 0.00000 0.15132 25 A9 0.00875 0.01483 0.00118 0.15165 26 A10 -0.11126 -0.09737 -0.00550 0.15787 27 A11 0.03071 0.02379 0.00000 0.18398 28 A12 0.00905 0.01813 0.00497 0.31641 29 A13 -0.03873 -0.03028 -0.00031 0.34425 30 A14 0.00084 0.00408 0.00000 0.34437 31 A15 0.01720 0.00542 0.00000 0.34437 32 A16 -0.11126 -0.09737 -0.00012 0.34438 33 A17 0.00084 0.00408 0.00000 0.34441 34 A18 -0.03873 -0.03028 0.00000 0.34441 35 A19 0.00905 0.01813 -0.00021 0.34444 36 A20 0.03071 0.02379 -0.00036 0.34466 37 A21 0.01720 0.00542 0.00000 0.34598 38 A22 0.00035 -0.04672 0.00000 0.38501 39 A23 0.00875 0.01483 0.00483 0.39049 40 A24 -0.00859 0.02899 0.00000 0.40579 41 A25 0.10797 0.10717 0.00024 0.41659 42 A26 0.00323 0.02008 -0.01278 0.51408 43 A27 0.04059 0.00407 0.000001000.00000 44 A28 -0.00963 -0.01990 0.000001000.00000 45 A29 -0.02939 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00602 0.000001000.00000 47 D1 0.06261 0.05952 0.000001000.00000 48 D2 0.05927 0.06606 0.000001000.00000 49 D3 0.17268 0.12723 0.000001000.00000 50 D4 0.16935 0.13377 0.000001000.00000 51 D5 -0.00300 -0.02304 0.000001000.00000 52 D6 -0.00634 -0.01650 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00750 -0.00016 0.000001000.00000 55 D9 0.00378 0.00203 0.000001000.00000 56 D10 -0.00378 -0.00203 0.000001000.00000 57 D11 -0.01127 -0.00219 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00750 0.00016 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 0.00219 0.000001000.00000 62 D16 0.05655 0.05206 0.000001000.00000 63 D17 0.16704 0.14527 0.000001000.00000 64 D18 -0.00711 0.00237 0.000001000.00000 65 D19 0.05674 0.04806 0.000001000.00000 66 D20 0.16723 0.14126 0.000001000.00000 67 D21 -0.00692 -0.00163 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00698 0.00488 0.000001000.00000 70 D24 0.00514 0.00684 0.000001000.00000 71 D25 -0.00514 -0.00684 0.000001000.00000 72 D26 -0.01212 -0.00195 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00698 -0.00488 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 0.00195 0.000001000.00000 77 D31 -0.05655 -0.05206 0.000001000.00000 78 D32 -0.05674 -0.04806 0.000001000.00000 79 D33 0.00711 -0.00237 0.000001000.00000 80 D34 0.00692 0.00163 0.000001000.00000 81 D35 -0.16704 -0.14527 0.000001000.00000 82 D36 -0.16724 -0.14127 0.000001000.00000 83 D37 -0.06261 -0.05952 0.000001000.00000 84 D38 0.00300 0.02304 0.000001000.00000 85 D39 -0.17268 -0.12723 0.000001000.00000 86 D40 -0.05927 -0.06606 0.000001000.00000 87 D41 0.00634 0.01650 0.000001000.00000 88 D42 -0.16934 -0.13377 0.000001000.00000 RFO step: Lambda0=2.405485669D-05 Lambda=-1.17175975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05810818 RMS(Int)= 0.00208335 Iteration 2 RMS(Cart)= 0.00298156 RMS(Int)= 0.00051862 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00051860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R2 4.28840 -0.00213 0.00000 -0.16755 -0.16754 4.12086 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R5 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R6 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R7 4.36227 0.00060 0.00000 -0.18981 -0.18982 4.17245 R8 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R9 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R10 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R11 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R13 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R14 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A2 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A3 2.08532 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A4 1.69024 0.00284 0.00000 0.03147 0.03153 1.72176 A5 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A6 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 A7 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A8 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69049 0.00313 0.00000 0.06024 0.05964 1.75013 A11 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A12 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A13 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A14 1.63565 -0.00481 0.00000 -0.05619 -0.05586 1.57979 A15 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A16 1.69049 0.00313 0.00000 0.06024 0.05964 1.75013 A17 1.63565 -0.00481 0.00000 -0.05619 -0.05586 1.57979 A18 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A19 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A20 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A21 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A22 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A26 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A27 1.69024 0.00284 0.00000 0.03147 0.03153 1.72176 A28 2.08532 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A29 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 D1 1.34462 -0.00689 0.00000 -0.10732 -0.10738 1.23724 D2 -1.46576 -0.00441 0.00000 -0.06938 -0.06936 -1.53513 D3 3.13760 -0.00140 0.00000 -0.03559 -0.03593 3.10167 D4 0.32722 0.00108 0.00000 0.00235 0.00209 0.32930 D5 -0.37832 -0.00444 0.00000 -0.10133 -0.10125 -0.47957 D6 3.09448 -0.00196 0.00000 -0.06339 -0.06323 3.03125 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10176 0.00021 0.00000 0.00214 0.00289 -2.09887 D9 2.13875 0.00059 0.00000 0.01315 0.01453 2.15328 D10 -2.13875 -0.00059 0.00000 -0.01315 -0.01453 -2.15328 D11 2.04267 -0.00038 0.00000 -0.01101 -0.01163 2.03103 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10177 -0.00021 0.00000 -0.00214 -0.00289 2.09887 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04267 0.00038 0.00000 0.01101 0.01163 -2.03103 D16 -1.33722 0.00712 0.00000 0.10479 0.10487 -1.23236 D17 3.13170 0.00326 0.00000 0.05364 0.05383 -3.09766 D18 0.37839 0.00333 0.00000 0.07410 0.07408 0.45247 D19 1.47269 0.00462 0.00000 0.06649 0.06647 1.53916 D20 -0.34158 0.00075 0.00000 0.01534 0.01543 -0.32615 D21 -3.09489 0.00082 0.00000 0.03580 0.03568 -3.05921 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10635 -0.00053 0.00000 -0.00559 -0.00658 2.09978 D24 -2.14474 -0.00050 0.00000 -0.01259 -0.01353 -2.15826 D25 2.14474 0.00050 0.00000 0.01259 0.01353 2.15826 D26 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02515 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10635 0.00053 0.00000 0.00559 0.00658 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03210 0.00003 0.00000 -0.00700 -0.00695 2.02515 D31 1.33722 -0.00712 0.00000 -0.10479 -0.10487 1.23236 D32 -1.47269 -0.00462 0.00000 -0.06649 -0.06647 -1.53916 D33 -0.37839 -0.00333 0.00000 -0.07410 -0.07408 -0.45247 D34 3.09489 -0.00082 0.00000 -0.03580 -0.03568 3.05921 D35 -3.13170 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D36 0.34158 -0.00075 0.00000 -0.01534 -0.01544 0.32615 D37 -1.34462 0.00689 0.00000 0.10732 0.10738 -1.23724 D38 0.37832 0.00444 0.00000 0.10133 0.10125 0.47957 D39 -3.13760 0.00140 0.00000 0.03559 0.03593 -3.10167 D40 1.46576 0.00441 0.00000 0.06938 0.06937 1.53512 D41 -3.09449 0.00196 0.00000 0.06339 0.06323 -3.03125 D42 -0.32722 -0.00108 0.00000 -0.00235 -0.00209 -0.32931 Item Value Threshold Converged? Maximum Force 0.007122 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.188102 0.001800 NO RMS Displacement 0.057931 0.001200 NO Predicted change in Energy=-6.586661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670923 2.702095 -0.229583 2 6 0 -1.390809 1.527306 -0.135339 3 6 0 -0.885129 0.435281 0.528310 4 6 0 0.713133 -0.169871 -0.869709 5 6 0 0.562346 0.787781 -1.843787 6 6 0 0.907578 2.104426 -1.610316 7 1 0 -1.061164 3.535082 -0.781487 8 1 0 -2.170807 1.359816 -0.859501 9 1 0 -0.130518 0.587300 -2.644167 10 1 0 1.671729 2.326407 -0.889069 11 1 0 0.750904 2.848977 -2.366522 12 1 0 0.041649 2.943607 0.536781 13 1 0 -1.432030 -0.486819 0.563528 14 1 0 -0.161920 0.576064 1.309423 15 1 0 1.450326 -0.034383 -0.100829 16 1 0 0.405762 -1.182665 -1.044013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381032 0.000000 3 C 2.399736 1.374286 0.000000 4 C 3.251702 2.801122 2.207965 0.000000 5 C 2.791274 2.698242 2.801122 1.374286 0.000000 6 C 2.180664 2.791274 3.251702 2.399736 1.381032 7 H 1.072731 2.134792 3.369766 4.108843 3.363321 8 H 2.109067 1.077432 2.105648 3.264530 2.960771 9 H 3.254937 2.960771 3.264530 2.105648 1.077432 10 H 2.462536 3.253585 3.481788 2.674076 2.123579 11 H 2.570929 3.363321 4.108843 3.369766 2.134792 12 H 1.073964 2.123579 2.674077 3.481788 3.253585 13 H 3.373053 2.132326 1.072665 2.599298 3.375989 14 H 2.673505 2.121878 1.073772 2.463890 3.242240 15 H 3.464764 3.242240 2.463890 1.073772 2.121878 16 H 4.112652 3.375989 2.599298 1.072665 2.132326 6 7 8 9 10 6 C 0.000000 7 H 2.570929 0.000000 8 H 3.254937 2.443189 0.000000 9 H 2.109067 3.609030 2.818615 0.000000 10 H 1.073964 2.990179 3.962355 3.058260 0.000000 11 H 1.072731 2.503331 3.609031 2.443189 1.817655 12 H 2.462536 1.817654 3.058260 3.962354 2.251921 13 H 4.112652 4.257029 2.445581 3.624495 4.433689 14 H 3.464764 3.733139 3.058451 3.953730 3.355493 15 H 2.673505 4.417234 3.953730 3.058451 2.498734 16 H 3.373053 4.947517 3.624495 2.445581 3.733666 11 12 13 14 15 11 H 0.000000 12 H 2.990179 0.000000 13 H 4.947517 3.733667 0.000000 14 H 4.417233 2.498734 1.816386 0.000000 15 H 3.733139 3.355495 2.992331 2.227284 0.000000 16 H 4.257029 4.433690 2.538871 2.992331 1.816386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090332 1.200589 0.189445 2 6 0 -1.349121 -0.001581 -0.439096 3 6 0 -1.103982 -1.199108 0.188995 4 6 0 1.103983 -1.199108 0.188994 5 6 0 1.349121 -0.001581 -0.439096 6 6 0 1.090332 1.200589 0.189445 7 1 0 -1.251665 2.127936 -0.325096 8 1 0 -1.409308 -0.000167 -1.514845 9 1 0 1.409307 -0.000166 -1.514845 10 1 0 1.125960 1.250295 1.261667 11 1 0 1.251665 2.127936 -0.325095 12 1 0 -1.125961 1.250296 1.261666 13 1 0 -1.269435 -2.129052 -0.319375 14 1 0 -1.113642 -1.248408 1.261591 15 1 0 1.113642 -1.248409 1.261591 16 1 0 1.269435 -2.129052 -0.319376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342123 3.7510401 2.3998372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0351191008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600099524 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005641162 -0.002378568 -0.009177719 2 6 -0.001028413 0.001233620 0.008553086 3 6 -0.000229138 -0.001408333 -0.004638293 4 6 -0.004799538 0.000322146 -0.000640487 5 6 0.008379020 -0.002328315 0.000324297 6 6 -0.009627123 0.003402467 0.004177614 7 1 -0.000864145 0.000595962 0.001169568 8 1 -0.001919705 0.001200338 0.003793479 9 1 0.004045667 -0.001058339 -0.001424510 10 1 0.001768614 -0.000202015 -0.002068963 11 1 0.001350000 -0.000242389 -0.000767175 12 1 -0.002061497 0.001248174 0.001281282 13 1 -0.000449564 0.000063826 0.000148912 14 1 -0.002179925 0.000615418 0.001573620 15 1 0.001791200 -0.000888164 -0.001899973 16 1 0.000183386 -0.000175830 -0.000404739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627123 RMS 0.003280410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513763 RMS 0.001554287 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23209 0.00590 0.01501 0.01633 0.01994 Eigenvalues --- 0.02365 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06745 0.06827 Eigenvalues --- 0.07976 0.08118 0.08173 0.08205 0.08645 Eigenvalues --- 0.09327 0.09488 0.14952 0.14969 0.15190 Eigenvalues --- 0.15920 0.18810 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34598 0.38466 0.38979 0.40582 Eigenvalues --- 0.41614 0.511861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.57858 -0.56751 -0.16942 -0.16942 0.16766 R1 D17 D35 D36 D20 1 0.16766 0.14659 -0.14659 -0.14116 0.14116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.16766 0.00420 -0.23209 2 R2 -0.57809 -0.56751 0.00000 0.00590 3 R3 0.00429 -0.00505 0.00000 0.01501 4 R4 0.00319 -0.00473 -0.00792 0.01633 5 R5 -0.05328 -0.16942 0.00000 0.01994 6 R6 0.00014 0.02200 -0.00343 0.02365 7 R7 0.58309 0.57858 0.00000 0.03969 8 R8 -0.00389 -0.00601 0.00000 0.05144 9 R9 -0.00282 -0.00218 -0.00009 0.05177 10 R10 -0.05328 -0.16942 0.00000 0.06020 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00389 -0.00601 0.00026 0.06388 13 R13 0.05403 0.16766 0.00056 0.06510 14 R14 0.00014 0.02200 0.00000 0.06745 15 R15 0.00319 -0.00473 0.00083 0.06827 16 R16 0.00429 -0.00505 0.00000 0.07976 17 A1 0.10787 0.11044 0.00036 0.08118 18 A2 -0.03645 -0.02860 0.00000 0.08173 19 A3 -0.01122 -0.02141 -0.00043 0.08205 20 A4 0.04149 0.00697 0.00000 0.08645 21 A5 0.00304 0.01731 0.00115 0.09327 22 A6 -0.01831 -0.00839 0.00099 0.09488 23 A7 0.00032 -0.04549 0.00000 0.14952 24 A8 -0.00778 0.02811 0.00025 0.14969 25 A9 0.00802 0.01349 0.00000 0.15190 26 A10 -0.11130 -0.08933 -0.00280 0.15920 27 A11 0.03552 0.02591 0.00000 0.18810 28 A12 0.00810 0.01765 0.00437 0.31457 29 A13 -0.03969 -0.03316 -0.00007 0.34425 30 A14 0.00113 -0.00053 0.00000 0.34437 31 A15 0.01674 0.00602 0.00000 0.34437 32 A16 -0.11130 -0.08933 -0.00010 0.34438 33 A17 0.00113 -0.00053 0.00000 0.34441 34 A18 -0.03969 -0.03316 0.00000 0.34441 35 A19 0.00810 0.01764 -0.00035 0.34445 36 A20 0.03552 0.02591 0.00019 0.34467 37 A21 0.01675 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04549 0.00000 0.38466 39 A23 0.00802 0.01349 0.00535 0.38979 40 A24 -0.00778 0.02811 0.00000 0.40582 41 A25 0.10787 0.11044 0.00247 0.41614 42 A26 0.00304 0.01731 -0.00741 0.51186 43 A27 0.04149 0.00697 0.000001000.00000 44 A28 -0.01122 -0.02141 0.000001000.00000 45 A29 -0.03645 -0.02860 0.000001000.00000 46 A30 -0.01831 -0.00839 0.000001000.00000 47 D1 0.06162 0.05144 0.000001000.00000 48 D2 0.05828 0.05979 0.000001000.00000 49 D3 0.17081 0.12323 0.000001000.00000 50 D4 0.16747 0.13158 0.000001000.00000 51 D5 -0.00293 -0.02865 0.000001000.00000 52 D6 -0.00628 -0.02031 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00533 0.00134 0.000001000.00000 55 D9 0.00807 0.00587 0.000001000.00000 56 D10 -0.00807 -0.00587 0.000001000.00000 57 D11 -0.01341 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00533 -0.00134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01341 0.00453 0.000001000.00000 62 D16 0.05513 0.05523 0.000001000.00000 63 D17 0.16578 0.14659 0.000001000.00000 64 D18 -0.00766 0.00591 0.000001000.00000 65 D19 0.05525 0.04980 0.000001000.00000 66 D20 0.16590 0.14116 0.000001000.00000 67 D21 -0.00754 0.00048 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00443 0.00754 0.000001000.00000 70 D24 0.00936 0.01070 0.000001000.00000 71 D25 -0.00936 -0.01070 0.000001000.00000 72 D26 -0.01379 -0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00443 -0.00754 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01379 0.00316 0.000001000.00000 77 D31 -0.05513 -0.05523 0.000001000.00000 78 D32 -0.05525 -0.04980 0.000001000.00000 79 D33 0.00766 -0.00591 0.000001000.00000 80 D34 0.00754 -0.00048 0.000001000.00000 81 D35 -0.16577 -0.14659 0.000001000.00000 82 D36 -0.16590 -0.14116 0.000001000.00000 83 D37 -0.06162 -0.05144 0.000001000.00000 84 D38 0.00293 0.02865 0.000001000.00000 85 D39 -0.17081 -0.12323 0.000001000.00000 86 D40 -0.05828 -0.05979 0.000001000.00000 87 D41 0.00628 0.02031 0.000001000.00000 88 D42 -0.16747 -0.13158 0.000001000.00000 RFO step: Lambda0=7.584136134D-05 Lambda=-3.87953194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800498 RMS(Int)= 0.00140371 Iteration 2 RMS(Cart)= 0.00187530 RMS(Int)= 0.00052614 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R2 4.12086 -0.00024 0.00000 -0.11278 -0.11275 4.00811 R3 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R6 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R7 4.17245 0.00451 0.00000 -0.15004 -0.15008 4.02237 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R13 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R14 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 A1 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A2 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A3 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A4 1.72176 0.00188 0.00000 0.03119 0.03136 1.75313 A5 1.60398 -0.00080 0.00000 0.00340 0.00375 1.60772 A6 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 A7 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A10 1.75013 0.00094 0.00000 0.04732 0.04669 1.79682 A11 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A12 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A13 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A14 1.57979 -0.00071 0.00000 -0.00216 -0.00167 1.57812 A15 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A16 1.75013 0.00094 0.00000 0.04732 0.04669 1.79682 A17 1.57979 -0.00071 0.00000 -0.00216 -0.00167 1.57812 A18 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A19 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A20 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A21 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A22 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A26 1.60398 -0.00080 0.00000 0.00340 0.00375 1.60772 A27 1.72176 0.00188 0.00000 0.03119 0.03136 1.75313 A28 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A29 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A30 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 D1 1.23724 -0.00330 0.00000 -0.08485 -0.08497 1.15227 D2 -1.53513 -0.00219 0.00000 -0.06523 -0.06523 -1.60036 D3 3.10167 -0.00011 0.00000 -0.02288 -0.02334 3.07832 D4 0.32930 0.00101 0.00000 -0.00326 -0.00360 0.32570 D5 -0.47957 -0.00327 0.00000 -0.11028 -0.11001 -0.58958 D6 3.03125 -0.00216 0.00000 -0.09066 -0.09027 2.94099 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09887 0.00030 0.00000 0.00259 0.00282 -2.09605 D9 2.15328 0.00050 0.00000 0.01395 0.01459 2.16788 D10 -2.15328 -0.00050 0.00000 -0.01395 -0.01460 -2.16788 D11 2.03103 -0.00020 0.00000 -0.01136 -0.01178 2.01925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09887 -0.00030 0.00000 -0.00260 -0.00282 2.09606 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03103 0.00020 0.00000 0.01135 0.01178 -2.01925 D16 -1.23236 0.00368 0.00000 0.08101 0.08125 -1.15111 D17 -3.09766 0.00101 0.00000 0.01683 0.01732 -3.08034 D18 0.45247 0.00329 0.00000 0.10332 0.10301 0.55547 D19 1.53916 0.00261 0.00000 0.06127 0.06137 1.60053 D20 -0.32615 -0.00006 0.00000 -0.00291 -0.00256 -0.32870 D21 -3.05921 0.00221 0.00000 0.08357 0.08313 -2.97607 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09978 -0.00054 0.00000 -0.00842 -0.00870 2.09108 D24 -2.15826 -0.00047 0.00000 -0.01605 -0.01684 -2.17510 D25 2.15826 0.00047 0.00000 0.01605 0.01684 2.17510 D26 -2.02515 -0.00007 0.00000 0.00763 0.00814 -2.01700 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02515 0.00007 0.00000 -0.00763 -0.00814 2.01700 D31 1.23236 -0.00368 0.00000 -0.08101 -0.08124 1.15111 D32 -1.53916 -0.00261 0.00000 -0.06127 -0.06137 -1.60053 D33 -0.45247 -0.00329 0.00000 -0.10332 -0.10301 -0.55547 D34 3.05921 -0.00221 0.00000 -0.08357 -0.08313 2.97607 D35 3.09766 -0.00101 0.00000 -0.01683 -0.01732 3.08034 D36 0.32615 0.00006 0.00000 0.00291 0.00256 0.32870 D37 -1.23724 0.00330 0.00000 0.08485 0.08497 -1.15227 D38 0.47957 0.00327 0.00000 0.11028 0.11001 0.58958 D39 -3.10167 0.00011 0.00000 0.02288 0.02334 -3.07833 D40 1.53512 0.00219 0.00000 0.06523 0.06523 1.60036 D41 -3.03125 0.00216 0.00000 0.09066 0.09027 -2.94099 D42 -0.32931 -0.00101 0.00000 0.00326 0.00360 -0.32570 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.171425 0.001800 NO RMS Displacement 0.037882 0.001200 NO Predicted change in Energy=-2.219536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653643 2.693655 -0.253290 2 6 0 -1.398870 1.536606 -0.109918 3 6 0 -0.861547 0.420475 0.498963 4 6 0 0.679227 -0.162910 -0.848771 5 6 0 0.589724 0.783662 -1.849366 6 6 0 0.881669 2.112338 -1.596245 7 1 0 -1.066239 3.532893 -0.780787 8 1 0 -2.231640 1.393472 -0.778290 9 1 0 -0.039803 0.563574 -2.695516 10 1 0 1.649165 2.344127 -0.881768 11 1 0 0.750919 2.844861 -2.370277 12 1 0 0.056455 2.947177 0.511395 13 1 0 -1.427620 -0.489706 0.555234 14 1 0 -0.138314 0.554183 1.280329 15 1 0 1.413844 -0.033513 -0.077362 16 1 0 0.396803 -1.180490 -1.040611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383720 0.000000 3 C 2.403426 1.380290 0.000000 4 C 3.207975 2.784375 2.128546 0.000000 5 C 2.782354 2.747200 2.784375 1.380290 0.000000 6 C 2.121000 2.782354 3.207975 2.403426 1.383720 7 H 1.073690 2.132105 3.371470 4.087815 3.382654 8 H 2.110966 1.077364 2.110746 3.301581 3.078826 9 H 3.298259 3.078825 3.301581 2.110746 1.077364 10 H 2.412484 3.246284 3.451164 2.688327 2.119837 11 H 2.545053 3.382654 4.087815 3.371470 2.132105 12 H 1.073897 2.119838 2.688327 3.451164 3.246284 13 H 3.374395 2.132884 1.073329 2.552808 3.387218 14 H 2.682330 2.118241 1.073069 2.390745 3.221442 15 H 3.426791 3.221443 2.390745 1.073069 2.118241 16 H 4.090515 3.387217 2.552807 1.073329 2.132884 6 7 8 9 10 6 C 0.000000 7 H 2.545053 0.000000 8 H 3.298259 2.436245 0.000000 9 H 2.110966 3.679213 3.027975 0.000000 10 H 1.073897 2.965937 3.996886 3.051665 0.000000 11 H 1.073690 2.510364 3.679214 2.436245 1.809209 12 H 2.412484 1.809209 3.051665 3.996886 2.200295 13 H 4.090515 4.254040 2.443582 3.688198 4.422916 14 H 3.426791 3.739246 3.053577 3.977076 3.327709 15 H 2.682330 4.400553 3.977076 3.053577 2.521034 16 H 3.374395 4.942063 3.688198 2.443582 3.743870 11 12 13 14 15 11 H 0.000000 12 H 2.965937 0.000000 13 H 4.942063 3.743870 0.000000 14 H 4.400553 2.521034 1.810463 0.000000 15 H 3.739246 3.327709 2.946558 2.144273 0.000000 16 H 4.254040 4.422917 2.520401 2.946558 1.810463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060500 1.201917 0.182573 2 6 0 -1.373600 -0.001148 -0.425116 3 6 0 -1.064273 -1.201506 0.182055 4 6 0 1.064273 -1.201506 0.182055 5 6 0 1.373600 -0.001147 -0.425116 6 6 0 1.060500 1.201917 0.182573 7 1 0 -1.255182 2.125504 -0.329185 8 1 0 -1.513988 0.001083 -1.493292 9 1 0 1.513987 0.001084 -1.493292 10 1 0 1.100147 1.263617 1.253963 11 1 0 1.255182 2.125505 -0.329184 12 1 0 -1.100148 1.263617 1.253962 13 1 0 -1.260201 -2.128527 -0.322205 14 1 0 -1.072136 -1.257261 1.253646 15 1 0 1.072137 -1.257261 1.253646 16 1 0 1.260201 -2.128527 -0.322205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469609 3.8171083 2.4160871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6693070736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602329667 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346645 -0.000400841 -0.002802643 2 6 0.000558542 -0.000175626 0.003451771 3 6 -0.002965635 0.001045632 -0.001113790 4 6 -0.000463879 0.000098361 -0.003302108 5 6 0.003067617 -0.001125631 0.001257060 6 6 -0.002744726 0.000769647 -0.000098590 7 1 -0.000526155 0.000185317 0.000440984 8 1 -0.000211768 0.000262683 0.001873793 9 1 0.001832014 -0.000511155 0.000086065 10 1 0.000829001 0.000059527 -0.000455628 11 1 0.000502986 -0.000204350 -0.000459222 12 1 -0.000433788 0.000537655 0.000648952 13 1 -0.000522407 0.000068961 0.000087992 14 1 -0.001526630 0.000475852 0.002032475 15 1 0.002125101 -0.000906804 -0.001161740 16 1 0.000133082 -0.000179227 -0.000485371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451771 RMS 0.001346668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717768 RMS 0.000975311 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23143 0.00588 0.01416 0.01662 0.02002 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06909 Eigenvalues --- 0.07881 0.08177 0.08230 0.08265 0.08660 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15836 Eigenvalues --- 0.16055 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38453 0.38825 0.40623 Eigenvalues --- 0.41539 0.508991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R13 1 0.58102 -0.56913 0.16804 0.16804 -0.16752 R1 D17 D35 D36 D20 1 -0.16752 -0.14563 0.14563 0.13940 -0.13940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 -0.16752 -0.00329 -0.23143 2 R2 -0.58133 0.58102 0.00000 0.00588 3 R3 0.00413 0.00496 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01662 5 R5 -0.05324 0.16804 0.00000 0.02002 6 R6 0.00003 -0.02218 0.00062 0.02377 7 R7 0.58276 -0.56913 0.00000 0.04093 8 R8 -0.00405 0.00597 0.00072 0.04941 9 R9 -0.00297 0.00230 0.00000 0.05234 10 R10 -0.05324 0.16804 -0.00145 0.06211 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00597 0.00000 0.06400 13 R13 0.05339 -0.16752 -0.00111 0.06475 14 R14 0.00003 -0.02218 0.00000 0.06572 15 R15 0.00305 0.00475 0.00230 0.06909 16 R16 0.00413 0.00496 0.00000 0.07881 17 A1 0.10925 -0.11323 0.00049 0.08177 18 A2 -0.04325 0.03495 -0.00105 0.08230 19 A3 -0.01495 0.02542 0.00000 0.08265 20 A4 0.04230 -0.01040 0.00000 0.08660 21 A5 0.00167 -0.01703 0.00169 0.09646 22 A6 -0.02105 0.01245 0.00047 0.09852 23 A7 0.00001 0.04439 0.00000 0.14858 24 A8 -0.00705 -0.02764 -0.00007 0.14858 25 A9 0.00717 -0.01226 0.00000 0.15836 26 A10 -0.11005 0.08304 -0.00107 0.16055 27 A11 0.04259 -0.02970 0.00000 0.19133 28 A12 0.01202 -0.01980 0.00286 0.31232 29 A13 -0.04129 0.03370 0.00070 0.34426 30 A14 -0.00081 0.00179 0.00000 0.34437 31 A15 0.01942 -0.00819 0.00000 0.34437 32 A16 -0.11005 0.08304 0.00027 0.34439 33 A17 -0.00081 0.00179 0.00000 0.34441 34 A18 -0.04128 0.03370 0.00000 0.34441 35 A19 0.01201 -0.01980 0.00050 0.34446 36 A20 0.04259 -0.02970 0.00028 0.34467 37 A21 0.01942 -0.00819 0.00000 0.34598 38 A22 0.00001 0.04439 0.00000 0.38453 39 A23 0.00717 -0.01226 0.00308 0.38825 40 A24 -0.00705 -0.02764 0.00000 0.40623 41 A25 0.10925 -0.11323 0.00160 0.41539 42 A26 0.00167 -0.01703 -0.00577 0.50899 43 A27 0.04230 -0.01040 0.000001000.00000 44 A28 -0.01495 0.02542 0.000001000.00000 45 A29 -0.04325 0.03495 0.000001000.00000 46 A30 -0.02105 0.01245 0.000001000.00000 47 D1 0.05771 -0.04333 0.000001000.00000 48 D2 0.05579 -0.05282 0.000001000.00000 49 D3 0.16655 -0.11918 0.000001000.00000 50 D4 0.16463 -0.12867 0.000001000.00000 51 D5 -0.00434 0.03586 0.000001000.00000 52 D6 -0.00626 0.02637 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00428 -0.00146 0.000001000.00000 55 D9 0.01144 -0.00909 0.000001000.00000 56 D10 -0.01144 0.00909 0.000001000.00000 57 D11 -0.01572 0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00428 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01572 -0.00762 0.000001000.00000 62 D16 0.05607 -0.05855 0.000001000.00000 63 D17 0.16576 -0.14563 0.000001000.00000 64 D18 -0.00589 -0.01371 0.000001000.00000 65 D19 0.05492 -0.05232 0.000001000.00000 66 D20 0.16462 -0.13940 0.000001000.00000 67 D21 -0.00704 -0.00747 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00320 -0.00839 0.000001000.00000 70 D24 0.01247 -0.01311 0.000001000.00000 71 D25 -0.01247 0.01311 0.000001000.00000 72 D26 -0.01567 0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00320 0.00839 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01567 -0.00473 0.000001000.00000 77 D31 -0.05607 0.05855 0.000001000.00000 78 D32 -0.05492 0.05232 0.000001000.00000 79 D33 0.00589 0.01371 0.000001000.00000 80 D34 0.00704 0.00747 0.000001000.00000 81 D35 -0.16576 0.14563 0.000001000.00000 82 D36 -0.16462 0.13940 0.000001000.00000 83 D37 -0.05771 0.04333 0.000001000.00000 84 D38 0.00434 -0.03586 0.000001000.00000 85 D39 -0.16655 0.11918 0.000001000.00000 86 D40 -0.05579 0.05282 0.000001000.00000 87 D41 0.00626 -0.02637 0.000001000.00000 88 D42 -0.16463 0.12867 0.000001000.00000 RFO step: Lambda0=4.682390653D-05 Lambda=-5.30128776D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01043564 RMS(Int)= 0.00014914 Iteration 2 RMS(Cart)= 0.00012384 RMS(Int)= 0.00010015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R2 4.00811 0.00158 0.00000 0.00033 0.00035 4.00846 R3 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R4 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R5 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02237 0.00572 0.00000 -0.02019 -0.02020 4.00217 R8 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R9 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R10 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R11 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R12 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R13 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A2 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A3 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A4 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A5 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A6 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 A7 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A8 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A9 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A11 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A12 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A13 1.75437 0.00101 0.00000 0.01056 0.01065 1.76501 A14 1.57812 0.00089 0.00000 0.02412 0.02415 1.60228 A15 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A16 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A17 1.57812 0.00089 0.00000 0.02412 0.02415 1.60228 A18 1.75437 0.00101 0.00000 0.01056 0.01065 1.76501 A19 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A20 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A21 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A22 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A23 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A24 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A25 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A26 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A27 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A28 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A29 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A30 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 D1 1.15227 -0.00091 0.00000 -0.01620 -0.01621 1.13606 D2 -1.60036 -0.00049 0.00000 -0.01294 -0.01294 -1.61329 D3 3.07832 0.00006 0.00000 -0.00816 -0.00819 3.07014 D4 0.32570 0.00047 0.00000 -0.00490 -0.00492 0.32078 D5 -0.58958 -0.00103 0.00000 -0.02805 -0.02805 -0.61762 D6 2.94099 -0.00061 0.00000 -0.02480 -0.02478 2.91621 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09605 0.00002 0.00000 -0.00218 -0.00219 -2.09824 D9 2.16788 0.00002 0.00000 -0.00025 -0.00026 2.16762 D10 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16762 D11 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09606 -0.00002 0.00000 0.00218 0.00219 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D16 -1.15111 0.00124 0.00000 0.01431 0.01434 -1.13677 D17 -3.08034 0.00031 0.00000 -0.00166 -0.00155 -3.08189 D18 0.55547 0.00204 0.00000 0.04634 0.04624 0.60171 D19 1.60053 0.00089 0.00000 0.01145 0.01146 1.61200 D20 -0.32870 -0.00004 0.00000 -0.00453 -0.00443 -0.33313 D21 -2.97607 0.00169 0.00000 0.04347 0.04336 -2.93271 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09276 D24 -2.17510 0.00003 0.00000 0.00072 0.00079 -2.17431 D25 2.17510 -0.00003 0.00000 -0.00072 -0.00079 2.17431 D26 -2.01700 -0.00017 0.00000 0.00092 0.00089 -2.01612 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01700 0.00017 0.00000 -0.00092 -0.00089 2.01612 D31 1.15111 -0.00124 0.00000 -0.01431 -0.01434 1.13677 D32 -1.60053 -0.00089 0.00000 -0.01145 -0.01146 -1.61200 D33 -0.55547 -0.00204 0.00000 -0.04634 -0.04624 -0.60171 D34 2.97607 -0.00169 0.00000 -0.04347 -0.04336 2.93271 D35 3.08034 -0.00031 0.00000 0.00166 0.00155 3.08189 D36 0.32870 0.00004 0.00000 0.00453 0.00443 0.33313 D37 -1.15227 0.00091 0.00000 0.01620 0.01621 -1.13606 D38 0.58958 0.00103 0.00000 0.02805 0.02805 0.61762 D39 -3.07833 -0.00006 0.00000 0.00816 0.00819 -3.07014 D40 1.60036 0.00049 0.00000 0.01294 0.01294 1.61329 D41 -2.94099 0.00061 0.00000 0.02480 0.02478 -2.91621 D42 -0.32570 -0.00047 0.00000 0.00490 0.00492 -0.32078 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.038826 0.001800 NO RMS Displacement 0.010458 0.001200 NO Predicted change in Energy=-2.442829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654230 2.694343 -0.254113 2 6 0 -1.400917 1.539851 -0.102177 3 6 0 -0.858241 0.417583 0.495553 4 6 0 0.674795 -0.162872 -0.845412 5 6 0 0.598206 0.782921 -1.850834 6 6 0 0.881215 2.112975 -1.597186 7 1 0 -1.073218 3.532020 -0.779935 8 1 0 -2.242652 1.400277 -0.759398 9 1 0 -0.019258 0.558430 -2.704228 10 1 0 1.655139 2.348617 -0.889839 11 1 0 0.751688 2.841054 -2.376202 12 1 0 0.050553 2.956164 0.513712 13 1 0 -1.434777 -0.486454 0.555094 14 1 0 -0.154230 0.552499 1.295394 15 1 0 1.427748 -0.046487 -0.088381 16 1 0 0.398310 -1.180517 -1.048329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383285 0.000000 3 C 2.405671 1.382485 0.000000 4 C 3.206184 2.785721 2.117856 0.000000 5 C 2.787767 2.761745 2.785721 1.382485 0.000000 6 C 2.121184 2.787767 3.206184 2.405671 1.383285 7 H 1.074124 2.129667 3.372359 4.088039 3.390874 8 H 2.110214 1.077004 2.111204 3.310941 3.105292 9 H 3.311853 3.105292 3.310941 2.111204 1.077004 10 H 2.420094 3.257912 3.459087 2.696410 2.119440 11 H 2.549783 3.390874 4.088039 3.372359 2.129667 12 H 1.074628 2.119440 2.696410 3.459087 3.257911 13 H 3.373653 2.130508 1.073882 2.552727 3.396001 14 H 2.690440 2.117143 1.074048 2.404597 3.243147 15 H 3.445903 3.243147 2.404597 1.074048 2.117143 16 H 4.093062 3.396001 2.552727 1.073882 2.130508 6 7 8 9 10 6 C 0.000000 7 H 2.549783 0.000000 8 H 3.311853 2.431528 0.000000 9 H 2.110214 3.695399 3.071572 0.000000 10 H 1.074628 2.975979 4.013619 3.049652 0.000000 11 H 1.074124 2.521069 3.695399 2.431528 1.807759 12 H 2.420094 1.807759 3.049652 4.013619 2.216701 13 H 4.093062 4.249842 2.437274 3.703871 4.435430 14 H 3.445903 3.745540 3.049984 4.001903 3.357841 15 H 2.690440 4.420270 4.001903 3.049984 2.535856 16 H 3.373653 4.944233 3.703871 2.437274 3.749604 11 12 13 14 15 11 H 0.000000 12 H 2.975979 0.000000 13 H 4.944233 3.749604 0.000000 14 H 4.420270 2.535856 1.807559 0.000000 15 H 3.745540 3.357840 2.966763 2.185468 0.000000 16 H 4.249842 4.435430 2.532370 2.966763 1.807559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060592 1.202757 0.181224 2 6 0 -1.380873 -0.000587 -0.421155 3 6 0 -1.058928 -1.202914 0.180530 4 6 0 1.058928 -1.202914 0.180530 5 6 0 1.380873 -0.000587 -0.421155 6 6 0 1.060592 1.202757 0.181224 7 1 0 -1.260534 2.123883 -0.333840 8 1 0 -1.535786 0.000942 -1.486959 9 1 0 1.535786 0.000941 -1.486959 10 1 0 1.108351 1.270701 1.252638 11 1 0 1.260534 2.123883 -0.333841 12 1 0 -1.108350 1.270701 1.252638 13 1 0 -1.266185 -2.125951 -0.327672 14 1 0 -1.092734 -1.265107 1.252243 15 1 0 1.092734 -1.265107 1.252243 16 1 0 1.266185 -2.125951 -0.327672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458946 3.8059730 2.4080188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4551128412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602612770 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002021136 0.000281654 -0.000118151 2 6 0.001437548 0.000674138 0.001111165 3 6 -0.002232789 0.000297529 0.000424626 4 6 0.000614344 -0.000780499 -0.002065810 5 6 0.001217114 0.000757605 0.001303990 6 6 0.000100370 -0.000521616 -0.001973864 7 1 -0.000172914 0.000007470 0.000162072 8 1 0.000064060 0.000092330 0.000961797 9 1 0.000915204 -0.000229938 0.000217287 10 1 -0.000538601 0.000202911 0.000434124 11 1 0.000159820 -0.000118516 -0.000128976 12 1 0.000504281 -0.000191958 -0.000478096 13 1 -0.000097142 -0.000108597 -0.000272101 14 1 -0.000064407 -0.000074747 0.000467640 15 1 0.000402096 -0.000251378 0.000059585 16 1 -0.000287849 -0.000036387 -0.000105286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232789 RMS 0.000791241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213950 RMS 0.000538844 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23084 0.00587 0.01400 0.01433 0.02002 Eigenvalues --- 0.02406 0.04141 0.04849 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07145 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14845 0.14848 0.15940 Eigenvalues --- 0.16084 0.19188 0.31016 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34469 0.34598 0.38464 0.38633 0.40647 Eigenvalues --- 0.41534 0.504501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58545 -0.56521 -0.16788 -0.16788 0.16770 R10 D17 D35 D36 D20 1 0.16770 -0.14402 0.14402 0.13774 -0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 -0.16788 -0.00036 -0.23084 2 R2 -0.58336 0.58545 0.00000 0.00587 3 R3 0.00404 0.00489 0.00000 0.01400 4 R4 0.00296 0.00463 0.00082 0.01433 5 R5 -0.05329 0.16770 0.00000 0.02002 6 R6 -0.00004 -0.02264 -0.00013 0.02406 7 R7 0.58158 -0.56521 0.00000 0.04141 8 R8 -0.00414 0.00605 0.00076 0.04849 9 R9 -0.00306 0.00257 0.00000 0.05296 10 R10 -0.05329 0.16770 -0.00013 0.06146 11 R11 -0.00306 0.00257 0.00000 0.06224 12 R12 -0.00414 0.00605 0.00000 0.06452 13 R13 0.05311 -0.16788 -0.00032 0.06504 14 R14 -0.00004 -0.02264 0.00000 0.06627 15 R15 0.00296 0.00463 0.00035 0.07145 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 0.11029 -0.11403 -0.00014 0.08176 18 A2 -0.04443 0.03629 0.00000 0.08253 19 A3 -0.01609 0.02702 -0.00058 0.08301 20 A4 0.04267 -0.01093 0.00000 0.08633 21 A5 0.00053 -0.01879 0.00007 0.09733 22 A6 -0.02182 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04597 -0.00004 0.14845 24 A8 -0.00691 -0.02842 0.00000 0.14848 25 A9 0.00690 -0.01291 0.00000 0.15940 26 A10 -0.10914 0.08164 -0.00021 0.16084 27 A11 0.04496 -0.03087 0.00000 0.19188 28 A12 0.01523 -0.02125 0.00226 0.31016 29 A13 -0.04240 0.03385 0.00044 0.34419 30 A14 -0.00185 -0.00023 0.00000 0.34437 31 A15 0.02147 -0.00934 0.00000 0.34437 32 A16 -0.10914 0.08164 -0.00014 0.34438 33 A17 -0.00185 -0.00022 0.00000 0.34441 34 A18 -0.04240 0.03385 0.00000 0.34441 35 A19 0.01523 -0.02125 -0.00001 0.34445 36 A20 0.04496 -0.03087 -0.00013 0.34469 37 A21 0.02147 -0.00934 0.00000 0.34598 38 A22 -0.00018 0.04597 0.00000 0.38464 39 A23 0.00690 -0.01291 -0.00229 0.38633 40 A24 -0.00691 -0.02842 0.00000 0.40647 41 A25 0.11029 -0.11403 0.00001 0.41534 42 A26 0.00053 -0.01879 -0.00358 0.50450 43 A27 0.04267 -0.01093 0.000001000.00000 44 A28 -0.01609 0.02702 0.000001000.00000 45 A29 -0.04443 0.03629 0.000001000.00000 46 A30 -0.02182 0.01380 0.000001000.00000 47 D1 0.05537 -0.04189 0.000001000.00000 48 D2 0.05443 -0.05150 0.000001000.00000 49 D3 0.16453 -0.11804 0.000001000.00000 50 D4 0.16358 -0.12765 0.000001000.00000 51 D5 -0.00578 0.03947 0.000001000.00000 52 D6 -0.00672 0.02986 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00430 -0.00090 0.000001000.00000 55 D9 0.01201 -0.00920 0.000001000.00000 56 D10 -0.01201 0.00920 0.000001000.00000 57 D11 -0.01631 0.00830 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00430 0.00091 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01631 -0.00830 0.000001000.00000 62 D16 0.05754 -0.05876 0.000001000.00000 63 D17 0.16618 -0.14402 0.000001000.00000 64 D18 -0.00411 -0.01786 0.000001000.00000 65 D19 0.05549 -0.05247 0.000001000.00000 66 D20 0.16413 -0.13774 0.000001000.00000 67 D21 -0.00616 -0.01157 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00366 -0.00802 0.000001000.00000 70 D24 0.01250 -0.01331 0.000001000.00000 71 D25 -0.01250 0.01331 0.000001000.00000 72 D26 -0.01616 0.00529 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00366 0.00802 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01616 -0.00529 0.000001000.00000 77 D31 -0.05754 0.05876 0.000001000.00000 78 D32 -0.05549 0.05248 0.000001000.00000 79 D33 0.00411 0.01786 0.000001000.00000 80 D34 0.00616 0.01157 0.000001000.00000 81 D35 -0.16618 0.14402 0.000001000.00000 82 D36 -0.16413 0.13774 0.000001000.00000 83 D37 -0.05537 0.04189 0.000001000.00000 84 D38 0.00578 -0.03947 0.000001000.00000 85 D39 -0.16453 0.11805 0.000001000.00000 86 D40 -0.05443 0.05150 0.000001000.00000 87 D41 0.00673 -0.02986 0.000001000.00000 88 D42 -0.16358 0.12765 0.000001000.00000 RFO step: Lambda0=5.694695061D-07 Lambda=-1.24150586D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750842 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R2 4.00846 0.00135 0.00000 -0.00468 -0.00467 4.00379 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R5 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R6 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R7 4.00217 0.00221 0.00000 -0.01211 -0.01211 3.99006 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R9 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R10 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R11 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R13 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R14 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A2 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A3 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A4 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A5 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A6 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 A7 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A10 1.80583 -0.00013 0.00000 0.00454 0.00450 1.81033 A11 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A12 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A13 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A14 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A15 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A16 1.80583 -0.00013 0.00000 0.00454 0.00450 1.81033 A17 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A18 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A19 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A20 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A21 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A22 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A23 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A26 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A27 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A28 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A29 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A30 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 D1 1.13606 -0.00077 0.00000 -0.01116 -0.01117 1.12489 D2 -1.61329 -0.00057 0.00000 -0.01159 -0.01159 -1.62488 D3 3.07014 -0.00014 0.00000 -0.00400 -0.00401 3.06613 D4 0.32078 0.00006 0.00000 -0.00443 -0.00443 0.31635 D5 -0.61762 0.00014 0.00000 -0.00280 -0.00280 -0.62042 D6 2.91621 0.00034 0.00000 -0.00323 -0.00322 2.91299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09729 D9 2.16762 0.00009 0.00000 0.00273 0.00274 2.17037 D10 -2.16762 -0.00009 0.00000 -0.00273 -0.00275 -2.17037 D11 2.01732 -0.00006 0.00000 -0.00178 -0.00179 2.01553 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09729 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01732 0.00006 0.00000 0.00178 0.00179 -2.01553 D16 -1.13677 0.00087 0.00000 0.01054 0.01056 -1.12621 D17 -3.08189 0.00047 0.00000 0.00788 0.00791 -3.07399 D18 0.60171 0.00051 0.00000 0.01982 0.01982 0.62153 D19 1.61200 0.00071 0.00000 0.01150 0.01150 1.62350 D20 -0.33313 0.00031 0.00000 0.00884 0.00885 -0.32428 D21 -2.93271 0.00035 0.00000 0.02077 0.02076 -2.91195 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09276 0.00002 0.00000 0.00346 0.00347 2.09622 D24 -2.17431 0.00001 0.00000 0.00226 0.00227 -2.17204 D25 2.17431 -0.00001 0.00000 -0.00226 -0.00227 2.17204 D26 -2.01612 0.00001 0.00000 0.00119 0.00120 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09276 -0.00002 0.00000 -0.00346 -0.00347 -2.09622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01612 -0.00001 0.00000 -0.00119 -0.00120 2.01492 D31 1.13677 -0.00087 0.00000 -0.01054 -0.01056 1.12621 D32 -1.61200 -0.00071 0.00000 -0.01150 -0.01150 -1.62350 D33 -0.60171 -0.00051 0.00000 -0.01982 -0.01982 -0.62153 D34 2.93271 -0.00035 0.00000 -0.02077 -0.02076 2.91195 D35 3.08189 -0.00047 0.00000 -0.00788 -0.00790 3.07399 D36 0.33313 -0.00031 0.00000 -0.00884 -0.00885 0.32428 D37 -1.13606 0.00077 0.00000 0.01116 0.01117 -1.12489 D38 0.61762 -0.00014 0.00000 0.00280 0.00280 0.62042 D39 -3.07014 0.00014 0.00000 0.00400 0.00401 -3.06613 D40 1.61329 0.00057 0.00000 0.01159 0.01159 1.62489 D41 -2.91621 -0.00034 0.00000 0.00323 0.00322 -2.91299 D42 -0.32078 -0.00006 0.00000 0.00443 0.00443 -0.31635 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.030165 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-6.216378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654366 2.696201 -0.257026 2 6 0 -1.399469 1.542161 -0.096597 3 6 0 -0.855903 0.415210 0.494193 4 6 0 0.672494 -0.163488 -0.842714 5 6 0 0.604169 0.783522 -1.849202 6 6 0 0.879289 2.115511 -1.598533 7 1 0 -1.078057 3.532746 -0.781074 8 1 0 -2.248616 1.404292 -0.744034 9 1 0 -0.003295 0.554143 -2.708044 10 1 0 1.646677 2.358412 -0.886537 11 1 0 0.751164 2.840145 -2.381116 12 1 0 0.057872 2.959983 0.503210 13 1 0 -1.437200 -0.486482 0.549369 14 1 0 -0.156664 0.543948 1.300190 15 1 0 1.428868 -0.056383 -0.086694 16 1 0 0.393167 -1.179516 -1.051674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383012 0.000000 3 C 2.409951 1.383660 0.000000 4 C 3.206464 2.785491 2.111448 0.000000 5 C 2.788777 2.767981 2.785491 1.383660 0.000000 6 C 2.118712 2.788777 3.206465 2.409951 1.383012 7 H 1.074219 2.129376 3.375601 4.090278 3.395440 8 H 2.108990 1.076678 2.109772 3.316710 3.121720 9 H 3.319608 3.121720 3.316709 2.109772 1.076678 10 H 2.409395 3.251042 3.456205 2.703874 2.119865 11 H 2.551077 3.395440 4.090278 3.375601 2.129376 12 H 1.074627 2.119865 2.703874 3.456204 3.251041 13 H 3.375289 2.129340 1.074244 2.548143 3.396063 14 H 2.702743 2.119435 1.074774 2.404164 3.248835 15 H 3.456240 3.248835 2.404165 1.074774 2.119435 16 H 4.092673 3.396063 2.548143 1.074244 2.129340 6 7 8 9 10 6 C 0.000000 7 H 2.551077 0.000000 8 H 3.319607 2.429382 0.000000 9 H 2.108990 3.706804 3.101863 0.000000 10 H 1.074627 2.968897 4.012974 3.048882 0.000000 11 H 1.074219 2.527030 3.706804 2.429382 1.807699 12 H 2.409395 1.807699 3.048882 4.012974 2.194899 13 H 4.092673 4.248912 2.430291 3.708062 4.434585 14 H 3.456241 3.756798 3.048821 4.011179 3.365426 15 H 2.702743 4.432683 4.011179 3.048821 2.553121 16 H 3.375289 4.944000 3.708063 2.430291 3.757059 11 12 13 14 15 11 H 0.000000 12 H 2.968898 0.000000 13 H 4.943999 3.757059 0.000000 14 H 4.432684 2.553121 1.807012 0.000000 15 H 3.756798 3.365425 2.967138 2.190377 0.000000 16 H 4.248912 4.434585 2.528613 2.967138 1.807012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059356 1.204943 0.179398 2 6 0 -1.383991 -0.000085 -0.416626 3 6 0 -1.055724 -1.205006 0.179125 4 6 0 1.055724 -1.205006 0.179126 5 6 0 1.383991 -0.000085 -0.416626 6 6 0 1.059356 1.204942 0.179398 7 1 0 -1.263515 2.124396 -0.337198 8 1 0 -1.550932 0.000097 -1.480283 9 1 0 1.550931 0.000096 -1.480283 10 1 0 1.097450 1.277016 1.250928 11 1 0 1.263515 2.124395 -0.337199 12 1 0 -1.097449 1.277016 1.250928 13 1 0 -1.264307 -2.124516 -0.335651 14 1 0 -1.095189 -1.276104 1.250819 15 1 0 1.095188 -1.276104 1.250820 16 1 0 1.264306 -2.124516 -0.335650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390027 3.8092916 2.4037622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3894313276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602691311 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.002724833 -0.000124012 0.001331244 2 6 0.001224190 0.001162439 0.000310757 3 6 -0.001213558 0.000108497 0.000778165 4 6 0.000814551 -0.000659412 -0.000995848 5 6 0.000687393 0.001365687 0.000780296 6 6 0.001301748 -0.001648603 -0.002190859 7 1 -0.000125124 -0.000098105 0.000112512 8 1 0.000064747 0.000092779 0.000386231 9 1 0.000387753 -0.000029519 0.000103694 10 1 -0.000368097 0.000034693 0.000183403 11 1 0.000070212 -0.000172062 -0.000058348 12 1 0.000199533 -0.000180226 -0.000313110 13 1 -0.000051674 0.000080530 -0.000093822 14 1 -0.000047110 -0.000029504 -0.000173141 15 1 -0.000168157 0.000016325 -0.000067257 16 1 -0.000051573 0.000080492 -0.000093916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724833 RMS 0.000781827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311079 RMS 0.000411163 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23356 0.00587 0.01392 0.01648 0.01999 Eigenvalues --- 0.02658 0.04134 0.04505 0.05295 0.06099 Eigenvalues --- 0.06222 0.06448 0.06605 0.06646 0.07199 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16152 0.19254 0.30449 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38243 0.38467 0.40673 Eigenvalues --- 0.41594 0.493841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58170 -0.57387 -0.17040 -0.17040 0.16917 R10 D17 D35 D42 D4 1 0.16917 -0.13415 0.13415 0.13071 -0.13071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17040 0.00114 -0.23356 2 R2 -0.58397 0.58170 0.00000 0.00587 3 R3 0.00403 0.00480 0.00000 0.01392 4 R4 0.00295 0.00424 -0.00054 0.01648 5 R5 -0.05322 0.16917 0.00000 0.01999 6 R6 -0.00005 -0.02291 0.00007 0.02658 7 R7 0.58176 -0.57387 0.00000 0.04134 8 R8 -0.00415 0.00642 -0.00061 0.04505 9 R9 -0.00307 0.00301 0.00000 0.05295 10 R10 -0.05322 0.16917 0.00021 0.06099 11 R11 -0.00307 0.00301 0.00000 0.06222 12 R12 -0.00415 0.00642 0.00000 0.06448 13 R13 0.05300 -0.17040 0.00023 0.06605 14 R14 -0.00005 -0.02291 0.00000 0.06646 15 R15 0.00295 0.00424 -0.00005 0.07199 16 R16 0.00403 0.00480 0.00000 0.07866 17 A1 0.11047 -0.10883 0.00007 0.08198 18 A2 -0.04492 0.03525 0.00000 0.08272 19 A3 -0.01561 0.02715 0.00024 0.08325 20 A4 0.04287 -0.00549 0.00000 0.08654 21 A5 0.00004 -0.02650 0.00051 0.09778 22 A6 -0.02158 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04971 0.00006 0.14863 24 A8 -0.00673 -0.02925 0.00000 0.14865 25 A9 0.00666 -0.01568 0.00000 0.15994 26 A10 -0.10911 0.08707 -0.00093 0.16152 27 A11 0.04550 -0.03571 0.00000 0.19254 28 A12 0.01610 -0.02147 0.00141 0.30449 29 A13 -0.04308 0.03630 -0.00013 0.34422 30 A14 -0.00144 0.00508 0.00000 0.34437 31 A15 0.02191 -0.01250 0.00000 0.34437 32 A16 -0.10911 0.08707 -0.00007 0.34439 33 A17 -0.00144 0.00508 0.00000 0.34441 34 A18 -0.04308 0.03630 0.00000 0.34441 35 A19 0.01610 -0.02147 -0.00016 0.34448 36 A20 0.04550 -0.03571 -0.00019 0.34470 37 A21 0.02191 -0.01250 0.00000 0.34598 38 A22 -0.00015 0.04971 -0.00103 0.38243 39 A23 0.00666 -0.01568 0.00000 0.38467 40 A24 -0.00673 -0.02925 0.00000 0.40673 41 A25 0.11047 -0.10883 -0.00092 0.41594 42 A26 0.00004 -0.02650 -0.00276 0.49384 43 A27 0.04287 -0.00549 0.000001000.00000 44 A28 -0.01561 0.02715 0.000001000.00000 45 A29 -0.04492 0.03525 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.05453 -0.05488 0.000001000.00000 48 D2 0.05374 -0.06426 0.000001000.00000 49 D3 0.16408 -0.12133 0.000001000.00000 50 D4 0.16329 -0.13071 0.000001000.00000 51 D5 -0.00624 0.03245 0.000001000.00000 52 D6 -0.00703 0.02307 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00375 -0.00068 0.000001000.00000 55 D9 0.01277 -0.00691 0.000001000.00000 56 D10 -0.01277 0.00691 0.000001000.00000 57 D11 -0.01652 0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00375 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00623 0.000001000.00000 62 D16 0.05722 -0.04474 0.000001000.00000 63 D17 0.16589 -0.13415 0.000001000.00000 64 D18 -0.00406 0.00586 0.000001000.00000 65 D19 0.05512 -0.03827 0.000001000.00000 66 D20 0.16379 -0.12769 0.000001000.00000 67 D21 -0.00615 0.01232 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 -0.00488 0.000001000.00000 70 D24 0.01270 -0.01164 0.000001000.00000 71 D25 -0.01270 0.01163 0.000001000.00000 72 D26 -0.01638 0.00676 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00368 0.00488 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00676 0.000001000.00000 77 D31 -0.05722 0.04474 0.000001000.00000 78 D32 -0.05513 0.03827 0.000001000.00000 79 D33 0.00406 -0.00586 0.000001000.00000 80 D34 0.00615 -0.01232 0.000001000.00000 81 D35 -0.16589 0.13415 0.000001000.00000 82 D36 -0.16379 0.12769 0.000001000.00000 83 D37 -0.05453 0.05488 0.000001000.00000 84 D38 0.00624 -0.03245 0.000001000.00000 85 D39 -0.16408 0.12133 0.000001000.00000 86 D40 -0.05373 0.06426 0.000001000.00000 87 D41 0.00703 -0.02307 0.000001000.00000 88 D42 -0.16329 0.13071 0.000001000.00000 RFO step: Lambda0=5.592798546D-06 Lambda=-6.34790240D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446426 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R2 4.00379 0.00231 0.00000 0.00835 0.00835 4.01214 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R5 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R6 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R7 3.99006 0.00138 0.00000 0.00967 0.00967 3.99973 R8 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R10 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R13 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R14 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A2 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A3 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A4 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A5 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A6 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 A7 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A8 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A9 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A10 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A11 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A12 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A13 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A14 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A15 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A16 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A17 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A18 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A19 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A20 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A21 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A22 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A23 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A24 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A25 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A26 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A27 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A28 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A29 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A30 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 D1 1.12489 -0.00042 0.00000 -0.00239 -0.00239 1.12250 D2 -1.62488 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D3 3.06613 -0.00006 0.00000 0.00186 0.00186 3.06799 D4 0.31635 0.00000 0.00000 -0.00225 -0.00226 0.31409 D5 -0.62042 0.00010 0.00000 0.00154 0.00154 -0.61888 D6 2.91299 0.00016 0.00000 -0.00257 -0.00258 2.91041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09729 0.00003 0.00000 0.00072 0.00073 -2.09656 D9 2.17037 0.00002 0.00000 0.00130 0.00130 2.17167 D10 -2.17037 -0.00002 0.00000 -0.00130 -0.00130 -2.17167 D11 2.01553 0.00001 0.00000 -0.00057 -0.00058 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01553 -0.00001 0.00000 0.00057 0.00057 -2.01496 D16 -1.12621 0.00039 0.00000 0.00261 0.00260 -1.12361 D17 -3.07399 0.00014 0.00000 0.00774 0.00773 -3.06625 D18 0.62153 0.00010 0.00000 0.00780 0.00781 0.62933 D19 1.62350 0.00032 0.00000 0.00700 0.00700 1.63050 D20 -0.32428 0.00007 0.00000 0.01214 0.01213 -0.31215 D21 -2.91195 0.00003 0.00000 0.01220 0.01220 -2.89974 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 -0.00003 0.00000 0.00356 0.00356 2.09979 D24 -2.17204 -0.00001 0.00000 0.00377 0.00377 -2.16828 D25 2.17204 0.00001 0.00000 -0.00377 -0.00377 2.16828 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 0.00003 0.00000 -0.00356 -0.00356 -2.09979 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00021 2.01512 D31 1.12621 -0.00039 0.00000 -0.00260 -0.00260 1.12361 D32 -1.62350 -0.00032 0.00000 -0.00700 -0.00700 -1.63050 D33 -0.62153 -0.00010 0.00000 -0.00780 -0.00780 -0.62933 D34 2.91195 -0.00003 0.00000 -0.01220 -0.01220 2.89975 D35 3.07399 -0.00014 0.00000 -0.00774 -0.00773 3.06625 D36 0.32428 -0.00007 0.00000 -0.01213 -0.01213 0.31215 D37 -1.12489 0.00042 0.00000 0.00239 0.00239 -1.12250 D38 0.62042 -0.00010 0.00000 -0.00154 -0.00154 0.61888 D39 -3.06613 0.00006 0.00000 -0.00186 -0.00186 -3.06799 D40 1.62489 0.00035 0.00000 0.00651 0.00651 1.63139 D41 -2.91299 -0.00016 0.00000 0.00258 0.00258 -2.91041 D42 -0.31635 0.00000 0.00000 0.00225 0.00226 -0.31409 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.017315 0.001800 NO RMS Displacement 0.004464 0.001200 NO Predicted change in Energy=-2.898487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656645 2.696603 -0.256314 2 6 0 -1.401455 1.543906 -0.093421 3 6 0 -0.856787 0.417092 0.496410 4 6 0 0.675316 -0.163010 -0.843738 5 6 0 0.607867 0.783113 -1.850999 6 6 0 0.880209 2.114702 -1.600620 7 1 0 -1.082194 3.533381 -0.778067 8 1 0 -2.255370 1.406656 -0.735415 9 1 0 0.005867 0.550480 -2.713346 10 1 0 1.644330 2.359335 -0.886140 11 1 0 0.754369 2.838000 -2.384534 12 1 0 0.058715 2.959697 0.500819 13 1 0 -1.437522 -0.485171 0.546121 14 1 0 -0.160731 0.543311 1.305232 15 1 0 1.433433 -0.060288 -0.089201 16 1 0 0.390726 -1.177402 -1.053068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382023 0.000000 3 C 2.408905 1.383573 0.000000 4 C 3.208827 2.790970 2.116567 0.000000 5 C 2.793466 2.775835 2.790970 1.383573 0.000000 6 C 2.123132 2.793466 3.208828 2.408905 1.382023 7 H 1.074019 2.128070 3.374368 4.093466 3.401685 8 H 2.109365 1.077109 2.110134 3.326335 3.135516 9 H 3.328929 3.135516 3.326335 2.110134 1.077109 10 H 2.409339 3.251174 3.455335 2.702408 2.118887 11 H 2.557396 3.401684 4.093466 3.374368 2.128070 12 H 1.074341 2.118887 2.702408 3.455334 3.251174 13 H 3.373033 2.127784 1.074151 2.549427 3.396814 14 H 2.705739 2.120570 1.074532 2.411626 3.257306 15 H 3.463639 3.257306 2.411626 1.074532 2.120570 16 H 4.091419 3.396814 2.549427 1.074151 2.127784 6 7 8 9 10 6 C 0.000000 7 H 2.557396 0.000000 8 H 3.328928 2.429222 0.000000 9 H 2.109365 3.718451 3.123850 0.000000 10 H 1.074341 2.970522 4.017210 3.048803 0.000000 11 H 1.074019 2.537175 3.718449 2.429222 1.807301 12 H 2.409340 1.807301 3.048803 4.017210 2.190494 13 H 4.091419 4.245997 2.426977 3.712152 4.431748 14 H 3.463641 3.758956 3.049118 4.022037 3.370208 15 H 2.705739 4.440424 4.022037 3.049118 2.556200 16 H 3.373033 4.943338 3.712153 2.426977 3.756047 11 12 13 14 15 11 H 0.000000 12 H 2.970523 0.000000 13 H 4.943337 3.756047 0.000000 14 H 4.440426 2.556200 1.806715 0.000000 15 H 3.758956 3.370205 2.970949 2.202302 0.000000 16 H 4.245997 4.431747 2.525684 2.970949 1.806715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061565 1.204457 0.178979 2 6 0 -1.387918 0.000394 -0.415760 3 6 0 -1.058284 -1.204446 0.179198 4 6 0 1.058283 -1.204446 0.179199 5 6 0 1.387918 0.000393 -0.415760 6 6 0 1.061567 1.204456 0.178978 7 1 0 -1.268587 2.123639 -0.336544 8 1 0 -1.561925 -0.000156 -1.478721 9 1 0 1.561925 -0.000158 -1.478721 10 1 0 1.095248 1.276321 1.250384 11 1 0 1.268588 2.123637 -0.336545 12 1 0 -1.095246 1.276320 1.250385 13 1 0 -1.262843 -2.122353 -0.339842 14 1 0 -1.101152 -1.279873 1.250222 15 1 0 1.101150 -1.279873 1.250223 16 1 0 1.262841 -2.122354 -0.339840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430855 3.7927892 2.3976267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2504152545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602722339 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.002635946 0.000566267 0.001329502 2 6 0.001164410 0.000600400 -0.000229304 3 6 -0.001140934 -0.000682153 0.000281205 4 6 0.000041817 -0.001129975 -0.000753355 5 6 -0.000027797 0.001051806 0.000813530 6 6 0.001569781 -0.001026156 -0.002349302 7 1 -0.000016733 0.000052588 -0.000098804 8 1 0.000538034 0.000111798 0.000324028 9 1 0.000315581 0.000196029 0.000518611 10 1 -0.000252487 0.000078808 0.000318097 11 1 -0.000068891 0.000072345 -0.000053171 12 1 0.000334958 -0.000143610 -0.000195751 13 1 -0.000129328 0.000008987 0.000241839 14 1 0.000431982 0.000036085 -0.000381274 15 1 -0.000355891 0.000334391 0.000307890 16 1 0.000231443 -0.000127611 -0.000073742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635946 RMS 0.000754182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707164 RMS 0.000358991 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23464 0.00585 0.01319 0.01390 0.01996 Eigenvalues --- 0.02834 0.04031 0.04137 0.05296 0.06220 Eigenvalues --- 0.06255 0.06446 0.06633 0.06649 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16321 0.19256 0.29429 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37839 0.38488 0.40681 Eigenvalues --- 0.41518 0.475981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.60674 -0.54927 -0.17425 -0.17425 0.17101 R10 D42 D4 D39 D3 1 0.17101 0.14366 -0.14366 0.11670 -0.11669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.17425 0.00162 -0.23464 2 R2 -0.58345 0.60674 0.00000 0.00585 3 R3 0.00406 0.00428 -0.00032 0.01319 4 R4 0.00298 0.00313 0.00000 0.01390 5 R5 -0.05315 0.17101 0.00000 0.01996 6 R6 -0.00002 -0.02169 0.00046 0.02834 7 R7 0.58235 -0.54927 0.00018 0.04031 8 R8 -0.00412 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 0.00000 0.05296 10 R10 -0.05315 0.17101 0.00000 0.06220 11 R11 -0.00304 0.00294 0.00011 0.06255 12 R12 -0.00412 0.00668 0.00000 0.06446 13 R13 0.05304 -0.17425 0.00005 0.06633 14 R14 -0.00002 -0.02169 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07373 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 0.11018 -0.10420 -0.00004 0.08209 18 A2 -0.04521 0.03531 0.00000 0.08277 19 A3 -0.01544 0.02886 -0.00035 0.08318 20 A4 0.04289 0.00542 0.00000 0.08658 21 A5 0.00033 -0.04684 0.00004 0.09752 22 A6 -0.02152 0.01299 -0.00019 0.10034 23 A7 -0.00003 0.05513 0.00000 0.14885 24 A8 -0.00673 -0.02559 -0.00003 0.14886 25 A9 0.00666 -0.01850 0.00000 0.16008 26 A10 -0.10952 0.09124 -0.00023 0.16321 27 A11 0.04523 -0.04587 0.00000 0.19256 28 A12 0.01638 -0.01228 0.00164 0.29429 29 A13 -0.04330 0.02289 0.00006 0.34423 30 A14 -0.00085 0.02094 0.00000 0.34437 31 A15 0.02194 -0.01427 0.00000 0.34437 32 A16 -0.10952 0.09124 0.00000 0.34439 33 A17 -0.00085 0.02094 0.00000 0.34441 34 A18 -0.04330 0.02289 0.00000 0.34441 35 A19 0.01638 -0.01228 -0.00001 0.34448 36 A20 0.04523 -0.04587 0.00011 0.34477 37 A21 0.02194 -0.01427 0.00000 0.34598 38 A22 -0.00003 0.05513 -0.00177 0.37839 39 A23 0.00666 -0.01850 0.00000 0.38488 40 A24 -0.00673 -0.02559 0.00000 0.40681 41 A25 0.11018 -0.10420 0.00002 0.41518 42 A26 0.00033 -0.04684 -0.00150 0.47598 43 A27 0.04289 0.00542 0.000001000.00000 44 A28 -0.01544 0.02886 0.000001000.00000 45 A29 -0.04521 0.03531 0.000001000.00000 46 A30 -0.02152 0.01299 0.000001000.00000 47 D1 0.05516 -0.06706 0.000001000.00000 48 D2 0.05405 -0.09403 0.000001000.00000 49 D3 0.16450 -0.11669 0.000001000.00000 50 D4 0.16338 -0.14366 0.000001000.00000 51 D5 -0.00576 0.04105 0.000001000.00000 52 D6 -0.00688 0.01408 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00351 0.00234 0.000001000.00000 55 D9 0.01301 -0.00080 0.000001000.00000 56 D10 -0.01301 0.00080 0.000001000.00000 57 D11 -0.01652 0.00314 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00351 -0.00235 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00315 0.000001000.00000 62 D16 0.05653 -0.03221 0.000001000.00000 63 D17 0.16534 -0.10248 0.000001000.00000 64 D18 -0.00467 0.04338 0.000001000.00000 65 D19 0.05479 -0.00679 0.000001000.00000 66 D20 0.16360 -0.07706 0.000001000.00000 67 D21 -0.00641 0.06880 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00388 0.01088 0.000001000.00000 70 D24 0.01256 0.00424 0.000001000.00000 71 D25 -0.01256 -0.00424 0.000001000.00000 72 D26 -0.01644 0.00664 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00388 -0.01088 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01644 -0.00664 0.000001000.00000 77 D31 -0.05653 0.03221 0.000001000.00000 78 D32 -0.05479 0.00679 0.000001000.00000 79 D33 0.00467 -0.04338 0.000001000.00000 80 D34 0.00640 -0.06880 0.000001000.00000 81 D35 -0.16534 0.10248 0.000001000.00000 82 D36 -0.16360 0.07706 0.000001000.00000 83 D37 -0.05516 0.06706 0.000001000.00000 84 D38 0.00576 -0.04105 0.000001000.00000 85 D39 -0.16450 0.11670 0.000001000.00000 86 D40 -0.05405 0.09403 0.000001000.00000 87 D41 0.00688 -0.01408 0.000001000.00000 88 D42 -0.16338 0.14366 0.000001000.00000 RFO step: Lambda0=1.123946718D-05 Lambda=-4.10832828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211158 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R2 4.01214 0.00171 0.00000 0.00216 0.00216 4.01430 R3 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R6 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R7 3.99973 0.00030 0.00000 0.01263 0.01263 4.01236 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R10 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R14 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 A1 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A2 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A3 2.07149 0.00010 0.00000 0.00034 0.00034 2.07183 A4 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A5 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A6 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 A7 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A8 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A9 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A10 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A11 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A12 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A13 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A14 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A15 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A16 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A17 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A18 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A19 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A20 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A21 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A22 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A23 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A24 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A25 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A26 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A27 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A28 2.07149 0.00010 0.00000 0.00035 0.00034 2.07183 A29 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A30 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 D1 1.12250 -0.00028 0.00000 0.00380 0.00380 1.12630 D2 -1.63139 -0.00031 0.00000 -0.00448 -0.00449 -1.63588 D3 3.06799 -0.00015 0.00000 0.00394 0.00394 3.07193 D4 0.31409 -0.00018 0.00000 -0.00434 -0.00434 0.30975 D5 -0.61888 0.00024 0.00000 0.00841 0.00841 -0.61047 D6 2.91041 0.00021 0.00000 0.00013 0.00012 2.91054 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00087 0.00087 -2.09569 D9 2.17167 0.00005 0.00000 0.00095 0.00095 2.17262 D10 -2.17167 -0.00005 0.00000 -0.00095 -0.00095 -2.17262 D11 2.01496 -0.00001 0.00000 -0.00008 -0.00008 2.01488 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00088 -0.00087 2.09569 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00007 0.00008 -2.01488 D16 -1.12361 0.00018 0.00000 -0.00282 -0.00283 -1.12643 D17 -3.06625 -0.00012 0.00000 0.00249 0.00249 -3.06376 D18 0.62933 -0.00034 0.00000 -0.00638 -0.00639 0.62295 D19 1.63050 0.00021 0.00000 0.00561 0.00561 1.63611 D20 -0.31215 -0.00009 0.00000 0.01093 0.01093 -0.30122 D21 -2.89974 -0.00031 0.00000 0.00205 0.00205 -2.89770 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09979 -0.00013 0.00000 0.00064 0.00064 2.10043 D24 -2.16828 -0.00013 0.00000 0.00117 0.00117 -2.16711 D25 2.16828 0.00013 0.00000 -0.00117 -0.00117 2.16710 D26 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09979 0.00013 0.00000 -0.00064 -0.00064 -2.10043 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D31 1.12361 -0.00018 0.00000 0.00283 0.00283 1.12644 D32 -1.63050 -0.00021 0.00000 -0.00561 -0.00561 -1.63610 D33 -0.62933 0.00034 0.00000 0.00638 0.00639 -0.62295 D34 2.89975 0.00031 0.00000 -0.00205 -0.00205 2.89770 D35 3.06625 0.00012 0.00000 -0.00249 -0.00249 3.06376 D36 0.31215 0.00009 0.00000 -0.01093 -0.01093 0.30122 D37 -1.12250 0.00028 0.00000 -0.00379 -0.00380 -1.12630 D38 0.61888 -0.00024 0.00000 -0.00840 -0.00841 0.61047 D39 -3.06799 0.00015 0.00000 -0.00394 -0.00394 -3.07193 D40 1.63139 0.00031 0.00000 0.00448 0.00449 1.63588 D41 -2.91041 -0.00021 0.00000 -0.00013 -0.00012 -2.91054 D42 -0.31409 0.00018 0.00000 0.00434 0.00434 -0.30975 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.005379 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-1.495133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657191 2.698245 -0.256746 2 6 0 -1.399654 1.543538 -0.093877 3 6 0 -0.859095 0.416986 0.499096 4 6 0 0.677848 -0.164947 -0.845283 5 6 0 0.607217 0.783674 -1.849311 6 6 0 0.880491 2.116031 -1.601777 7 1 0 -1.083508 3.534895 -0.778259 8 1 0 -2.255277 1.406669 -0.732927 9 1 0 0.008149 0.549663 -2.712772 10 1 0 1.642321 2.362119 -0.885305 11 1 0 0.754855 2.838830 -2.386303 12 1 0 0.060682 2.960975 0.498177 13 1 0 -1.439112 -0.485985 0.545413 14 1 0 -0.161936 0.541325 1.307201 15 1 0 1.434508 -0.063134 -0.089226 16 1 0 0.389832 -1.178479 -1.054381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382435 0.000000 3 C 2.411681 1.383091 0.000000 4 C 3.213499 2.792767 2.123251 0.000000 5 C 2.792951 2.772449 2.792767 1.383091 0.000000 6 C 2.124276 2.792950 3.213500 2.411681 1.382435 7 H 1.074107 2.129279 3.376885 4.098255 3.402193 8 H 2.109217 1.076665 2.108715 3.329538 3.135013 9 H 3.330337 3.135013 3.329537 2.108715 1.076665 10 H 2.407452 3.248084 3.457917 2.705157 2.119490 11 H 2.559033 3.402192 4.098255 3.376885 2.129278 12 H 1.074373 2.119490 2.705156 3.457913 3.248083 13 H 3.375527 2.128195 1.074208 2.553159 3.396203 14 H 2.709891 2.121178 1.074487 2.416040 3.257898 15 H 3.468210 3.257897 2.416040 1.074487 2.121178 16 H 4.094078 3.396205 2.553159 1.074208 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.559033 0.000000 8 H 3.330336 2.429905 0.000000 9 H 2.109217 3.720976 3.126874 0.000000 10 H 1.074373 2.969345 4.015890 3.048795 0.000000 11 H 1.074107 2.539663 3.720972 2.429905 1.807719 12 H 2.407452 1.807719 3.048795 4.015891 2.185002 13 H 4.094077 4.248063 2.425370 3.712533 4.433270 14 H 3.468214 3.762964 3.048445 4.023579 3.373088 15 H 2.709891 4.445333 4.023579 3.048445 2.561012 16 H 3.375527 4.945995 3.712537 2.425370 3.759409 11 12 13 14 15 11 H 0.000000 12 H 2.969347 0.000000 13 H 4.945993 3.759408 0.000000 14 H 4.445336 2.561012 1.807447 0.000000 15 H 3.762963 3.373081 2.973089 2.205451 0.000000 16 H 4.248063 4.433267 2.526643 2.973087 1.807448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062137 1.205981 0.178559 2 6 0 -1.386224 0.000291 -0.415078 3 6 0 -1.061627 -1.205700 0.179198 4 6 0 1.061624 -1.205701 0.179200 5 6 0 1.386224 0.000288 -0.415078 6 6 0 1.062139 1.205979 0.178557 7 1 0 -1.269830 2.124961 -0.337237 8 1 0 -1.563437 -0.000843 -1.477058 9 1 0 1.563437 -0.000849 -1.477058 10 1 0 1.092503 1.278281 1.250064 11 1 0 1.269833 2.124957 -0.337241 12 1 0 -1.092499 1.278280 1.250067 13 1 0 -1.263323 -2.123095 -0.341982 14 1 0 -1.102728 -1.282711 1.250134 15 1 0 1.102723 -1.282711 1.250136 16 1 0 1.263320 -2.123098 -0.341977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358314 3.7906712 2.3941872 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1582608944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602739959 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.001716087 -0.000069780 0.000975197 2 6 0.000458827 0.000518572 0.000797050 3 6 -0.001097414 0.000041871 -0.000001601 4 6 0.000067789 -0.000399305 -0.001020808 5 6 0.000914385 0.000346087 0.000398562 6 6 0.000948513 -0.001078683 -0.001355564 7 1 -0.000089570 -0.000108885 -0.000016557 8 1 0.000420345 0.000069348 -0.000096650 9 1 -0.000081240 0.000259268 0.000342090 10 1 -0.000041631 -0.000005295 0.000038727 11 1 -0.000054061 -0.000122313 -0.000047596 12 1 0.000035386 -0.000034437 -0.000028643 13 1 -0.000189169 0.000208026 0.000310668 14 1 0.000490568 0.000014083 -0.000463726 15 1 -0.000443005 0.000367546 0.000352887 16 1 0.000376365 -0.000006102 -0.000184035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716087 RMS 0.000542653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589235 RMS 0.000299822 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22807 0.00585 0.00816 0.01394 0.01872 Eigenvalues --- 0.01989 0.04103 0.04115 0.05289 0.06233 Eigenvalues --- 0.06249 0.06436 0.06631 0.06846 0.07364 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09717 0.10054 0.14934 0.14943 0.15965 Eigenvalues --- 0.17076 0.19256 0.28365 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37227 0.38483 0.40687 Eigenvalues --- 0.41562 0.471821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.64531 -0.50255 -0.17484 -0.17484 0.16987 R10 D42 D4 A1 A25 1 0.16987 0.15387 -0.15387 -0.11697 -0.11697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.17484 0.00095 -0.22807 2 R2 -0.58266 0.64531 0.00000 0.00585 3 R3 0.00411 0.00376 0.00048 0.00816 4 R4 0.00303 0.00246 0.00000 0.01394 5 R5 -0.05307 0.16987 0.00045 0.01872 6 R6 0.00001 -0.02096 0.00000 0.01989 7 R7 0.58325 -0.50255 -0.00008 0.04103 8 R8 -0.00408 0.00642 0.00000 0.04115 9 R9 -0.00299 0.00240 0.00000 0.05289 10 R10 -0.05307 0.16987 0.00000 0.06233 11 R11 -0.00299 0.00240 -0.00007 0.06249 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05313 -0.17484 0.00000 0.06631 14 R14 0.00001 -0.02096 -0.00021 0.06846 15 R15 0.00303 0.00246 -0.00011 0.07364 16 R16 0.00411 0.00376 0.00000 0.07866 17 A1 0.10965 -0.11697 0.00017 0.08200 18 A2 -0.04503 0.04157 0.00000 0.08273 19 A3 -0.01509 0.03181 0.00029 0.08338 20 A4 0.04294 -0.00011 0.00000 0.08659 21 A5 0.00073 -0.05809 0.00008 0.09717 22 A6 -0.02131 0.01853 0.00009 0.10054 23 A7 0.00009 0.06000 0.00000 0.14934 24 A8 -0.00675 -0.02314 -0.00004 0.14943 25 A9 0.00673 -0.01830 0.00000 0.15965 26 A10 -0.11005 0.07715 -0.00094 0.17076 27 A11 0.04465 -0.04235 0.00000 0.19256 28 A12 0.01588 -0.00242 0.00108 0.28365 29 A13 -0.04327 0.00505 -0.00003 0.34424 30 A14 -0.00013 0.01884 0.00000 0.34437 31 A15 0.02161 -0.00820 0.00000 0.34437 32 A16 -0.11005 0.07715 0.00001 0.34440 33 A17 -0.00013 0.01884 0.00000 0.34441 34 A18 -0.04327 0.00505 0.00000 0.34441 35 A19 0.01588 -0.00242 0.00004 0.34451 36 A20 0.04465 -0.04235 -0.00008 0.34487 37 A21 0.02161 -0.00820 0.00000 0.34598 38 A22 0.00009 0.06000 -0.00069 0.37227 39 A23 0.00673 -0.01830 0.00000 0.38483 40 A24 -0.00675 -0.02314 0.00000 0.40687 41 A25 0.10964 -0.11697 -0.00026 0.41562 42 A26 0.00073 -0.05809 -0.00194 0.47182 43 A27 0.04294 -0.00011 0.000001000.00000 44 A28 -0.01509 0.03181 0.000001000.00000 45 A29 -0.04503 0.04157 0.000001000.00000 46 A30 -0.02131 0.01853 0.000001000.00000 47 D1 0.05602 -0.04106 0.000001000.00000 48 D2 0.05443 -0.09117 0.000001000.00000 49 D3 0.16532 -0.10376 0.000001000.00000 50 D4 0.16373 -0.15387 0.000001000.00000 51 D5 -0.00508 0.08697 0.000001000.00000 52 D6 -0.00667 0.03686 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00337 0.00412 0.000001000.00000 55 D9 0.01297 -0.00144 0.000001000.00000 56 D10 -0.01297 0.00143 0.000001000.00000 57 D11 -0.01634 0.00555 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 0.00337 -0.00413 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.01634 -0.00556 0.000001000.00000 62 D16 0.05529 -0.05729 0.000001000.00000 63 D17 0.16470 -0.09729 0.000001000.00000 64 D18 -0.00566 0.01080 0.000001000.00000 65 D19 0.05408 -0.00825 0.000001000.00000 66 D20 0.16349 -0.04826 0.000001000.00000 67 D21 -0.00687 0.05983 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00388 0.01749 0.000001000.00000 70 D24 0.01250 0.01407 0.000001000.00000 71 D25 -0.01250 -0.01408 0.000001000.00000 72 D26 -0.01638 0.00341 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 0.00388 -0.01750 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01638 -0.00342 0.000001000.00000 77 D31 -0.05529 0.05729 0.000001000.00000 78 D32 -0.05409 0.00826 0.000001000.00000 79 D33 0.00566 -0.01079 0.000001000.00000 80 D34 0.00687 -0.05983 0.000001000.00000 81 D35 -0.16470 0.09729 0.000001000.00000 82 D36 -0.16349 0.04826 0.000001000.00000 83 D37 -0.05602 0.04107 0.000001000.00000 84 D38 0.00508 -0.08697 0.000001000.00000 85 D39 -0.16532 0.10376 0.000001000.00000 86 D40 -0.05443 0.09118 0.000001000.00000 87 D41 0.00667 -0.03685 0.000001000.00000 88 D42 -0.16373 0.15387 0.000001000.00000 RFO step: Lambda0=3.956724353D-06 Lambda=-5.98272142D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427674 RMS(Int)= 0.00002580 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R2 4.01430 0.00159 0.00000 0.01897 0.01898 4.03328 R3 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R4 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R5 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R6 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R7 4.01236 0.00074 0.00000 0.03294 0.03294 4.04530 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R9 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R10 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R11 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R13 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R14 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R15 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 A1 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A2 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A3 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A4 1.76539 0.00020 0.00000 -0.00029 -0.00030 1.76509 A5 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A6 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 A7 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A8 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A9 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A10 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A11 2.08533 -0.00007 0.00000 0.00094 0.00089 2.08622 A12 2.07347 0.00003 0.00000 0.00489 0.00482 2.07829 A13 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A14 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A15 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A16 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A17 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A18 1.75968 0.00031 0.00000 -0.00580 -0.00579 1.75389 A19 2.07347 0.00003 0.00000 0.00488 0.00482 2.07829 A20 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A21 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A22 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A23 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A24 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A25 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A26 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A27 1.76539 0.00020 0.00000 -0.00029 -0.00029 1.76509 A28 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A29 2.08823 -0.00009 0.00000 0.00016 0.00016 2.08839 A30 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 D1 1.12630 -0.00035 0.00000 0.00695 0.00694 1.13325 D2 -1.63588 -0.00019 0.00000 -0.00690 -0.00690 -1.64278 D3 3.07193 -0.00015 0.00000 0.00539 0.00539 3.07732 D4 0.30975 0.00000 0.00000 -0.00846 -0.00846 0.30130 D5 -0.61047 -0.00013 0.00000 0.01168 0.01168 -0.59879 D6 2.91054 0.00003 0.00000 -0.00217 -0.00217 2.90837 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -2.09569 0.00002 0.00000 0.00044 0.00044 -2.09526 D9 2.17262 -0.00002 0.00000 -0.00068 -0.00068 2.17194 D10 -2.17262 0.00002 0.00000 0.00066 0.00066 -2.17196 D11 2.01488 0.00004 0.00000 0.00111 0.00111 2.01598 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 2.09569 -0.00002 0.00000 -0.00046 -0.00045 2.09523 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D15 -2.01488 -0.00004 0.00000 -0.00113 -0.00112 -2.01601 D16 -1.12643 0.00028 0.00000 -0.00566 -0.00565 -1.13208 D17 -3.06376 -0.00015 0.00000 0.00412 0.00413 -3.05963 D18 0.62295 -0.00026 0.00000 -0.01719 -0.01721 0.60574 D19 1.63611 0.00011 0.00000 0.00802 0.00803 1.64413 D20 -0.30122 -0.00032 0.00000 0.01779 0.01781 -0.28341 D21 -2.89770 -0.00044 0.00000 -0.00352 -0.00354 -2.90123 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 2.10043 -0.00011 0.00000 0.00161 0.00161 2.10204 D24 -2.16711 -0.00010 0.00000 0.00310 0.00311 -2.16400 D25 2.16710 0.00010 0.00000 -0.00312 -0.00313 2.16398 D26 -2.01565 -0.00001 0.00000 -0.00151 -0.00151 -2.01716 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -2.10043 0.00011 0.00000 -0.00162 -0.00163 -2.10206 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 2.01565 0.00001 0.00000 0.00149 0.00149 2.01714 D31 1.12644 -0.00028 0.00000 0.00566 0.00566 1.13209 D32 -1.63610 -0.00011 0.00000 -0.00801 -0.00802 -1.64412 D33 -0.62295 0.00026 0.00000 0.01719 0.01722 -0.60573 D34 2.89770 0.00044 0.00000 0.00352 0.00354 2.90124 D35 3.06376 0.00015 0.00000 -0.00412 -0.00413 3.05963 D36 0.30122 0.00032 0.00000 -0.01779 -0.01780 0.28342 D37 -1.12630 0.00035 0.00000 -0.00694 -0.00694 -1.13324 D38 0.61047 0.00013 0.00000 -0.01167 -0.01167 0.59880 D39 -3.07193 0.00015 0.00000 -0.00538 -0.00538 -3.07731 D40 1.63588 0.00019 0.00000 0.00691 0.00691 1.64279 D41 -2.91054 -0.00003 0.00000 0.00217 0.00217 -2.90836 D42 -0.30975 0.00000 0.00000 0.00846 0.00846 -0.30129 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.013291 0.001800 NO RMS Displacement 0.004281 0.001200 NO Predicted change in Energy=-2.805209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660966 2.698723 -0.253340 2 6 0 -1.402188 1.543830 -0.093080 3 6 0 -0.864683 0.420922 0.504768 4 6 0 0.684881 -0.165784 -0.850642 5 6 0 0.608185 0.782638 -1.851577 6 6 0 0.883979 2.113757 -1.604736 7 1 0 -1.086804 3.535313 -0.774841 8 1 0 -2.261509 1.408745 -0.727807 9 1 0 0.013964 0.547168 -2.718188 10 1 0 1.643207 2.359458 -0.885463 11 1 0 0.758298 2.836688 -2.388802 12 1 0 0.059449 2.959108 0.499886 13 1 0 -1.441287 -0.484067 0.546097 14 1 0 -0.160491 0.542924 1.306855 15 1 0 1.434757 -0.061068 -0.088517 16 1 0 0.391339 -1.177950 -1.056895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381619 0.000000 3 C 2.409275 1.381034 0.000000 4 C 3.220789 2.802239 2.140680 0.000000 5 C 2.799373 2.777288 2.802238 1.381034 0.000000 6 C 2.134318 2.799372 3.220794 2.409275 1.381619 7 H 1.073864 2.128443 3.374339 4.103990 3.407282 8 H 2.109716 1.076828 2.108591 3.342970 3.144839 9 H 3.340688 3.144839 3.342963 2.108591 1.076828 10 H 2.413275 3.250777 3.461238 2.701194 2.119200 11 H 2.567789 3.407275 4.103990 3.374339 2.128442 12 H 1.074313 2.119199 2.701190 3.461220 3.250771 13 H 3.373152 2.126604 1.073865 2.563743 3.399076 14 H 2.707796 2.122132 1.074297 2.423163 3.259450 15 H 3.469246 3.259444 2.423164 1.074297 2.122131 16 H 4.096540 3.399083 2.563742 1.073865 2.126604 6 7 8 9 10 6 C 0.000000 7 H 2.567788 0.000000 8 H 3.340680 2.429905 0.000000 9 H 2.109716 3.730589 3.143518 0.000000 10 H 1.074313 2.974531 4.021880 3.049214 0.000000 11 H 1.073864 2.548990 3.730571 2.429903 1.808546 12 H 2.413276 1.808546 3.049214 4.021880 2.187935 13 H 4.096540 4.245698 2.424527 3.719779 4.432731 14 H 3.469265 3.761105 3.050209 4.028824 3.370368 15 H 2.707792 4.445590 4.028824 3.050208 2.556857 16 H 3.373153 4.947657 3.719797 2.424528 3.756304 11 12 13 14 15 11 H 0.000000 12 H 2.974541 0.000000 13 H 4.947648 3.756301 0.000000 14 H 4.445605 2.556857 1.809393 0.000000 15 H 3.761103 3.370334 2.975449 2.203789 0.000000 16 H 4.245698 4.432715 2.531713 2.975439 1.809393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067152 1.204928 0.178863 2 6 0 -1.388644 0.000143 -0.416124 3 6 0 -1.070347 -1.204345 0.179822 4 6 0 1.070333 -1.204353 0.179832 5 6 0 1.388644 0.000126 -0.416124 6 6 0 1.067166 1.204919 0.178853 7 1 0 -1.274486 2.124025 -0.336361 8 1 0 -1.571759 -0.000686 -1.477268 9 1 0 1.571759 -0.000714 -1.477268 10 1 0 1.093978 1.275472 1.250511 11 1 0 1.274504 2.124009 -0.336383 12 1 0 -1.093957 1.275468 1.250522 13 1 0 -1.265865 -2.121659 -0.343145 14 1 0 -1.101906 -1.281377 1.250889 15 1 0 1.101884 -1.281373 1.250900 16 1 0 1.265848 -2.121674 -0.343124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417177 3.7626634 2.3854312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9437242293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602761529 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000172658 0.000641809 -0.000623030 2 6 -0.000020403 -0.000292359 0.001483469 3 6 -0.001256518 -0.000486466 -0.000584072 4 6 -0.000668075 -0.000709261 -0.001098763 5 6 0.001244815 -0.000771392 0.000376773 6 6 -0.000324792 0.000830176 -0.000187910 7 1 -0.000036189 0.000114777 0.000011748 8 1 0.000772096 -0.000068642 -0.000183824 9 1 -0.000232769 0.000311849 0.000695136 10 1 0.000070742 0.000017053 -0.000134362 11 1 0.000058182 0.000079124 -0.000070697 12 1 -0.000119828 0.000089301 0.000032333 13 1 -0.000229857 0.000067210 0.000700943 14 1 0.000266582 0.000105317 -0.000442690 15 1 -0.000376730 0.000348819 0.000120051 16 1 0.000680088 -0.000277314 -0.000095105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483469 RMS 0.000531211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085138 RMS 0.000313518 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22626 0.00584 0.01020 0.01400 0.01450 Eigenvalues --- 0.01979 0.04095 0.04466 0.05272 0.06256 Eigenvalues --- 0.06273 0.06419 0.06597 0.06764 0.07345 Eigenvalues --- 0.07867 0.08204 0.08277 0.08289 0.08666 Eigenvalues --- 0.09700 0.10056 0.14996 0.15011 0.15912 Eigenvalues --- 0.17285 0.19220 0.28452 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37287 0.38511 0.40688 Eigenvalues --- 0.41806 0.472231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.63215 -0.52371 -0.17379 -0.17379 0.17202 R5 D4 D42 A1 A25 1 0.17202 -0.14069 0.14069 -0.11931 -0.11931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.17379 -0.00055 -0.22626 2 R2 -0.58136 0.63215 0.00000 0.00584 3 R3 0.00418 0.00371 -0.00002 0.01020 4 R4 0.00309 0.00237 0.00000 0.01400 5 R5 -0.05298 0.17202 0.00031 0.01450 6 R6 0.00007 -0.02009 0.00000 0.01979 7 R7 0.58422 -0.52371 0.00000 0.04095 8 R8 -0.00401 0.00645 0.00041 0.04466 9 R9 -0.00292 0.00254 0.00000 0.05272 10 R10 -0.05298 0.17202 0.00000 0.06256 11 R11 -0.00292 0.00254 0.00009 0.06273 12 R12 -0.00401 0.00645 0.00000 0.06419 13 R13 0.05331 -0.17379 0.00000 0.06597 14 R14 0.00007 -0.02009 -0.00024 0.06764 15 R15 0.00309 0.00237 -0.00013 0.07345 16 R16 0.00418 0.00371 0.00000 0.07867 17 A1 0.10898 -0.11931 0.00023 0.08204 18 A2 -0.04471 0.04240 0.00000 0.08277 19 A3 -0.01473 0.03079 0.00011 0.08289 20 A4 0.04291 -0.00502 0.00000 0.08666 21 A5 0.00147 -0.05221 -0.00008 0.09700 22 A6 -0.02106 0.01854 0.00000 0.10056 23 A7 0.00025 0.05472 0.00000 0.14996 24 A8 -0.00689 -0.02393 0.00006 0.15011 25 A9 0.00692 -0.01797 0.00000 0.15912 26 A10 -0.11083 0.07675 -0.00043 0.17285 27 A11 0.04346 -0.03838 0.00000 0.19220 28 A12 0.01457 -0.00483 0.00174 0.28452 29 A13 -0.04299 0.00602 -0.00005 0.34424 30 A14 0.00083 0.01833 0.00000 0.34437 31 A15 0.02073 -0.00795 0.00000 0.34437 32 A16 -0.11083 0.07675 0.00003 0.34440 33 A17 0.00083 0.01833 0.00000 0.34441 34 A18 -0.04299 0.00602 0.00000 0.34441 35 A19 0.01457 -0.00483 -0.00023 0.34461 36 A20 0.04346 -0.03838 0.00006 0.34489 37 A21 0.02073 -0.00795 0.00000 0.34598 38 A22 0.00025 0.05472 -0.00133 0.37287 39 A23 0.00692 -0.01797 0.00000 0.38511 40 A24 -0.00689 -0.02393 0.00000 0.40688 41 A25 0.10898 -0.11931 0.00155 0.41806 42 A26 0.00147 -0.05221 -0.00070 0.47223 43 A27 0.04291 -0.00503 0.000001000.00000 44 A28 -0.01473 0.03079 0.000001000.00000 45 A29 -0.04471 0.04240 0.000001000.00000 46 A30 -0.02106 0.01854 0.000001000.00000 47 D1 0.05765 -0.03564 0.000001000.00000 48 D2 0.05541 -0.07064 0.000001000.00000 49 D3 0.16655 -0.10569 0.000001000.00000 50 D4 0.16431 -0.14069 0.000001000.00000 51 D5 -0.00403 0.08713 0.000001000.00000 52 D6 -0.00627 0.05213 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00331 0.00306 0.000001000.00000 55 D9 0.01276 -0.00335 0.000001000.00000 56 D10 -0.01276 0.00336 0.000001000.00000 57 D11 -0.01606 0.00642 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00331 -0.00306 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 -0.00641 0.000001000.00000 62 D16 0.05404 -0.06405 0.000001000.00000 63 D17 0.16394 -0.10687 0.000001000.00000 64 D18 -0.00704 0.00253 0.000001000.00000 65 D19 0.05351 -0.03027 0.000001000.00000 66 D20 0.16341 -0.07309 0.000001000.00000 67 D21 -0.00757 0.03631 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00377 0.01362 0.000001000.00000 70 D24 0.01243 0.01023 0.000001000.00000 71 D25 -0.01243 -0.01022 0.000001000.00000 72 D26 -0.01620 0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00377 -0.01362 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 -0.00339 0.000001000.00000 77 D31 -0.05404 0.06405 0.000001000.00000 78 D32 -0.05351 0.03027 0.000001000.00000 79 D33 0.00704 -0.00253 0.000001000.00000 80 D34 0.00756 -0.03631 0.000001000.00000 81 D35 -0.16394 0.10687 0.000001000.00000 82 D36 -0.16342 0.07309 0.000001000.00000 83 D37 -0.05765 0.03564 0.000001000.00000 84 D38 0.00403 -0.08714 0.000001000.00000 85 D39 -0.16655 0.10569 0.000001000.00000 86 D40 -0.05541 0.07064 0.000001000.00000 87 D41 0.00627 -0.05213 0.000001000.00000 88 D42 -0.16430 0.14069 0.000001000.00000 RFO step: Lambda0=1.327190577D-06 Lambda=-3.59053809D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260066 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R2 4.03328 -0.00008 0.00000 0.00312 0.00312 4.03640 R3 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R5 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04530 0.00070 0.00000 0.00344 0.00344 4.04874 R8 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R9 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R10 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R11 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R12 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R13 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R16 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 A1 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A2 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A3 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A4 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A5 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A6 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 A7 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A8 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A9 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A10 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80125 A11 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A12 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A13 1.75389 0.00050 0.00000 0.00191 0.00191 1.75580 A14 1.60017 -0.00027 0.00000 -0.00220 -0.00221 1.59796 A15 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A16 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80124 A17 1.60017 -0.00027 0.00000 -0.00220 -0.00221 1.59797 A18 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 A19 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A20 2.08622 0.00013 0.00000 0.00213 0.00213 2.08836 A21 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A22 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A23 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A24 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A25 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A26 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A27 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A28 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A29 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A30 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 D1 1.13325 -0.00027 0.00000 0.00287 0.00287 1.13612 D2 -1.64278 -0.00002 0.00000 0.00405 0.00405 -1.63872 D3 3.07732 -0.00015 0.00000 -0.00082 -0.00082 3.07650 D4 0.30130 0.00010 0.00000 0.00036 0.00036 0.30166 D5 -0.59879 -0.00023 0.00000 0.00310 0.00310 -0.59569 D6 2.90837 0.00002 0.00000 0.00428 0.00428 2.91265 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09526 0.00001 0.00000 -0.00042 -0.00042 -2.09567 D9 2.17194 0.00004 0.00000 -0.00079 -0.00079 2.17115 D10 -2.17196 -0.00004 0.00000 0.00079 0.00079 -2.17117 D11 2.01598 -0.00003 0.00000 0.00037 0.00037 2.01636 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09523 -0.00001 0.00000 0.00041 0.00041 2.09565 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.01601 0.00003 0.00000 -0.00038 -0.00038 -2.01638 D16 -1.13208 0.00030 0.00000 -0.00288 -0.00288 -1.13497 D17 -3.05963 -0.00026 0.00000 -0.00476 -0.00476 -3.06439 D18 0.60574 -0.00018 0.00000 -0.00715 -0.00715 0.59858 D19 1.64413 0.00006 0.00000 -0.00414 -0.00414 1.64000 D20 -0.28341 -0.00050 0.00000 -0.00602 -0.00602 -0.28943 D21 -2.90123 -0.00042 0.00000 -0.00841 -0.00841 -2.90964 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.10204 -0.00025 0.00000 -0.00214 -0.00214 2.09990 D24 -2.16400 -0.00028 0.00000 -0.00231 -0.00231 -2.16631 D25 2.16398 0.00028 0.00000 0.00231 0.00230 2.16628 D26 -2.01716 0.00003 0.00000 0.00016 0.00017 -2.01699 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.10206 0.00025 0.00000 0.00214 0.00214 -2.09992 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.01714 -0.00003 0.00000 -0.00017 -0.00017 2.01697 D31 1.13209 -0.00030 0.00000 0.00288 0.00288 1.13498 D32 -1.64412 -0.00006 0.00000 0.00414 0.00414 -1.63999 D33 -0.60573 0.00018 0.00000 0.00716 0.00715 -0.59857 D34 2.90124 0.00042 0.00000 0.00841 0.00841 2.90965 D35 3.05963 0.00026 0.00000 0.00476 0.00476 3.06440 D36 0.28342 0.00050 0.00000 0.00602 0.00602 0.28943 D37 -1.13324 0.00027 0.00000 -0.00287 -0.00287 -1.13610 D38 0.59880 0.00023 0.00000 -0.00310 -0.00310 0.59570 D39 -3.07731 0.00015 0.00000 0.00083 0.00083 -3.07649 D40 1.64279 0.00002 0.00000 -0.00405 -0.00405 1.63874 D41 -2.90836 -0.00002 0.00000 -0.00428 -0.00428 -2.91264 D42 -0.30129 -0.00010 0.00000 -0.00036 -0.00036 -0.30165 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.009892 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-1.729476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661032 2.699971 -0.252650 2 6 0 -1.400615 1.543152 -0.094043 3 6 0 -0.865941 0.419643 0.505321 4 6 0 0.684942 -0.167562 -0.851241 5 6 0 0.606958 0.783020 -1.850090 6 6 0 0.885109 2.114552 -1.605093 7 1 0 -1.086045 3.535750 -0.776296 8 1 0 -2.256487 1.407221 -0.732595 9 1 0 0.008729 0.549526 -2.714003 10 1 0 1.644884 2.360566 -0.886575 11 1 0 0.757099 2.837864 -2.388548 12 1 0 0.058792 2.961099 0.500820 13 1 0 -1.443169 -0.484933 0.548963 14 1 0 -0.159967 0.542074 1.305505 15 1 0 1.433158 -0.061111 -0.088009 16 1 0 0.393715 -1.180427 -1.057748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382161 0.000000 3 C 2.411722 1.381082 0.000000 4 C 3.223771 2.801686 2.142500 0.000000 5 C 2.798984 2.773419 2.801684 1.381082 0.000000 6 C 2.135970 2.798983 3.223777 2.411722 1.382161 7 H 1.073950 2.129523 3.376553 4.105671 3.405410 8 H 2.108797 1.076449 2.107455 3.338566 3.136517 9 H 3.336353 3.136517 3.338558 2.107455 1.076449 10 H 2.415430 3.251359 3.465371 2.704472 2.119978 11 H 2.567522 3.405401 4.105670 3.376552 2.129522 12 H 1.074268 2.119977 2.704468 3.465350 3.251353 13 H 3.376082 2.128003 1.073943 2.567129 3.400908 14 H 2.708400 2.121344 1.074096 2.422604 3.256380 15 H 3.469338 3.256374 2.422606 1.074096 2.121343 16 H 4.100995 3.400917 2.567127 1.073943 2.128004 6 7 8 9 10 6 C 0.000000 7 H 2.567520 0.000000 8 H 3.336344 2.429502 0.000000 9 H 2.108798 3.724349 3.129349 0.000000 10 H 1.074268 2.975095 4.019113 3.048994 0.000000 11 H 1.073950 2.546287 3.724327 2.429500 1.808839 12 H 2.415433 1.808839 3.048994 4.019114 2.191163 13 H 4.100994 4.248499 2.425722 3.718207 4.437759 14 H 3.469359 3.762128 3.049218 4.023054 3.371886 15 H 2.708396 4.444944 4.023055 3.049217 2.558721 16 H 3.376084 4.950882 3.718228 2.425724 3.759436 11 12 13 14 15 11 H 0.000000 12 H 2.975108 0.000000 13 H 4.950871 3.759433 0.000000 14 H 4.444962 2.558721 1.809339 0.000000 15 H 3.762126 3.371847 2.976343 2.200855 0.000000 16 H 4.248499 4.437741 2.537592 2.976330 1.809339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067978 1.206128 0.178923 2 6 0 -1.386709 -0.000091 -0.415900 3 6 0 -1.071257 -1.205592 0.179622 4 6 0 1.071243 -1.205601 0.179634 5 6 0 1.386709 -0.000110 -0.415900 6 6 0 1.067992 1.206119 0.178912 7 1 0 -1.273134 2.124967 -0.337811 8 1 0 -1.564674 -0.000712 -1.477535 9 1 0 1.564674 -0.000744 -1.477535 10 1 0 1.095593 1.277736 1.250434 11 1 0 1.273153 2.124949 -0.337836 12 1 0 -1.095569 1.277731 1.250447 13 1 0 -1.268806 -2.123528 -0.341648 14 1 0 -1.100440 -1.280985 1.250672 15 1 0 1.100415 -1.280980 1.250685 16 1 0 1.268787 -2.123546 -0.341623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348057 3.7649470 2.3843122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9030049753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784023 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000379762 -0.000194742 -0.000719151 2 6 -0.000139701 -0.000068732 0.001643812 3 6 -0.001029282 0.000208655 -0.000625423 4 6 -0.000441069 -0.000014050 -0.001139875 5 6 0.001486250 -0.000684281 0.000221553 6 6 -0.000754761 0.000234812 0.000273196 7 1 -0.000128541 -0.000021007 0.000129136 8 1 0.000353091 -0.000038866 -0.000190590 9 1 -0.000207065 0.000173232 0.000299379 10 1 0.000145290 0.000008685 -0.000155560 11 1 0.000116338 -0.000113622 -0.000084933 12 1 -0.000146149 0.000119152 0.000099342 13 1 -0.000195041 0.000187501 0.000422431 14 1 0.000228260 0.000064612 -0.000166869 15 1 -0.000138233 0.000203267 0.000153732 16 1 0.000470852 -0.000064614 -0.000160180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643812 RMS 0.000478584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931381 RMS 0.000222003 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22600 0.00584 0.01404 0.01410 0.01562 Eigenvalues --- 0.01979 0.04081 0.04128 0.05267 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06767 0.07318 Eigenvalues --- 0.07866 0.08115 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17951 0.19222 0.27509 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34498 0.34598 0.37145 0.38503 0.40693 Eigenvalues --- 0.41678 0.469851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R13 1 0.59992 -0.56543 0.17645 0.17645 -0.17413 R1 D4 D42 A25 A1 1 -0.17413 -0.13790 0.13789 -0.10849 -0.10849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 -0.17413 -0.00084 -0.22600 2 R2 -0.58164 0.59992 0.00000 0.00584 3 R3 0.00416 0.00382 0.00000 0.01404 4 R4 0.00308 0.00244 -0.00032 0.01410 5 R5 -0.05302 0.17645 0.00021 0.01562 6 R6 0.00006 -0.01840 0.00000 0.01979 7 R7 0.58399 -0.56543 0.00000 0.04081 8 R8 -0.00402 0.00681 -0.00024 0.04128 9 R9 -0.00294 0.00342 0.00000 0.05267 10 R10 -0.05302 0.17645 0.00000 0.06264 11 R11 -0.00294 0.00342 0.00001 0.06278 12 R12 -0.00402 0.00681 0.00000 0.06413 13 R13 0.05328 -0.17413 0.00000 0.06588 14 R14 0.00006 -0.01840 0.00006 0.06767 15 R15 0.00308 0.00244 -0.00009 0.07318 16 R16 0.00416 0.00382 0.00000 0.07866 17 A1 0.10911 -0.10849 0.00015 0.08115 18 A2 -0.04435 0.03885 0.00000 0.08271 19 A3 -0.01458 0.02716 -0.00002 0.08288 20 A4 0.04294 0.00573 0.00000 0.08664 21 A5 0.00120 -0.05356 -0.00005 0.09687 22 A6 -0.02094 0.01439 0.00001 0.10052 23 A7 0.00018 0.04561 0.00000 0.14997 24 A8 -0.00686 -0.01875 0.00002 0.15011 25 A9 0.00691 -0.01514 0.00000 0.15879 26 A10 -0.11063 0.08914 -0.00056 0.17951 27 A11 0.04347 -0.04720 0.00000 0.19222 28 A12 0.01427 -0.00287 0.00098 0.27509 29 A13 -0.04289 0.00070 0.00000 0.34423 30 A14 0.00062 0.03140 0.00000 0.34437 31 A15 0.02062 -0.01065 0.00000 0.34437 32 A16 -0.11063 0.08914 -0.00001 0.34440 33 A17 0.00062 0.03140 0.00000 0.34441 34 A18 -0.04289 0.00071 0.00000 0.34441 35 A19 0.01427 -0.00287 0.00004 0.34477 36 A20 0.04347 -0.04720 -0.00006 0.34498 37 A21 0.02062 -0.01066 0.00000 0.34598 38 A22 0.00018 0.04561 -0.00044 0.37145 39 A23 0.00691 -0.01514 0.00000 0.38503 40 A24 -0.00686 -0.01875 0.00000 0.40693 41 A25 0.10911 -0.10849 0.00060 0.41678 42 A26 0.00120 -0.05355 -0.00124 0.46985 43 A27 0.04294 0.00573 0.000001000.00000 44 A28 -0.01458 0.02716 0.000001000.00000 45 A29 -0.04435 0.03885 0.000001000.00000 46 A30 -0.02094 0.01439 0.000001000.00000 47 D1 0.05721 -0.05491 0.000001000.00000 48 D2 0.05512 -0.08716 0.000001000.00000 49 D3 0.16640 -0.10565 0.000001000.00000 50 D4 0.16431 -0.13790 0.000001000.00000 51 D5 -0.00434 0.06430 0.000001000.00000 52 D6 -0.00643 0.03206 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 -0.00337 0.00531 0.000001000.00000 55 D9 0.01262 0.00205 0.000001000.00000 56 D10 -0.01262 -0.00202 0.000001000.00000 57 D11 -0.01599 0.00327 0.000001000.00000 58 D12 0.00000 0.00002 0.000001000.00000 59 D13 0.00337 -0.00527 0.000001000.00000 60 D14 0.00000 0.00002 0.000001000.00000 61 D15 0.01599 -0.00324 0.000001000.00000 62 D16 0.05422 -0.04538 0.000001000.00000 63 D17 0.16426 -0.08639 0.000001000.00000 64 D18 -0.00679 0.04457 0.000001000.00000 65 D19 0.05355 -0.01388 0.000001000.00000 66 D20 0.16359 -0.05488 0.000001000.00000 67 D21 -0.00747 0.07608 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00362 0.02109 0.000001000.00000 70 D24 0.01250 0.01719 0.000001000.00000 71 D25 -0.01250 -0.01715 0.000001000.00000 72 D26 -0.01613 0.00393 0.000001000.00000 73 D27 0.00000 0.00002 0.000001000.00000 74 D28 0.00362 -0.02106 0.000001000.00000 75 D29 0.00000 0.00002 0.000001000.00000 76 D30 0.01613 -0.00389 0.000001000.00000 77 D31 -0.05422 0.04537 0.000001000.00000 78 D32 -0.05355 0.01386 0.000001000.00000 79 D33 0.00679 -0.04458 0.000001000.00000 80 D34 0.00746 -0.07609 0.000001000.00000 81 D35 -0.16426 0.08638 0.000001000.00000 82 D36 -0.16359 0.05487 0.000001000.00000 83 D37 -0.05721 0.05490 0.000001000.00000 84 D38 0.00434 -0.06431 0.000001000.00000 85 D39 -0.16640 0.10564 0.000001000.00000 86 D40 -0.05512 0.08714 0.000001000.00000 87 D41 0.00643 -0.03207 0.000001000.00000 88 D42 -0.16431 0.13789 0.000001000.00000 RFO step: Lambda0=3.158916285D-06 Lambda=-2.16796087D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219108 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R2 4.03640 0.00000 0.00000 0.00993 0.00993 4.04633 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R6 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R7 4.04874 0.00093 0.00000 0.00487 0.00487 4.05361 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R11 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R14 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A2 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08898 A3 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A4 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A5 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A6 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A7 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A8 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A9 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A10 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80099 A11 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A12 2.07720 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A13 1.75580 0.00040 0.00000 0.00307 0.00307 1.75887 A14 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A15 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A16 1.80124 0.00003 0.00000 -0.00025 -0.00025 1.80099 A17 1.59797 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A18 1.75579 0.00040 0.00000 0.00307 0.00307 1.75886 A19 2.07720 -0.00006 0.00000 -0.00077 -0.00077 2.07643 A20 2.08836 -0.00003 0.00000 0.00081 0.00081 2.08916 A21 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A22 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A23 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A24 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A25 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A26 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A27 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A28 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A29 2.08925 -0.00013 0.00000 -0.00028 -0.00028 2.08897 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 1.13612 -0.00032 0.00000 0.00100 0.00100 1.13712 D2 -1.63872 -0.00005 0.00000 0.00333 0.00333 -1.63539 D3 3.07650 -0.00007 0.00000 -0.00220 -0.00220 3.07430 D4 0.30166 0.00020 0.00000 0.00013 0.00013 0.30179 D5 -0.59569 -0.00035 0.00000 0.00201 0.00201 -0.59368 D6 2.91265 -0.00007 0.00000 0.00434 0.00434 2.91700 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 -2.09567 -0.00001 0.00000 -0.00088 -0.00088 -2.09655 D9 2.17115 -0.00001 0.00000 -0.00154 -0.00154 2.16961 D10 -2.17117 0.00001 0.00000 0.00153 0.00152 -2.16965 D11 2.01636 0.00000 0.00000 0.00065 0.00065 2.01700 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D13 2.09565 0.00001 0.00000 0.00087 0.00087 2.09652 D14 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D15 -2.01638 0.00000 0.00000 -0.00066 -0.00066 -2.01704 D16 -1.13497 0.00038 0.00000 -0.00148 -0.00148 -1.13644 D17 -3.06439 -0.00012 0.00000 -0.00549 -0.00549 -3.06988 D18 0.59858 0.00003 0.00000 -0.00646 -0.00646 0.59212 D19 1.64000 0.00011 0.00000 -0.00397 -0.00397 1.63602 D20 -0.28943 -0.00040 0.00000 -0.00799 -0.00799 -0.29741 D21 -2.90964 -0.00024 0.00000 -0.00896 -0.00896 -2.91860 D22 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D23 2.09990 -0.00014 0.00000 -0.00195 -0.00195 2.09795 D24 -2.16631 -0.00014 0.00000 -0.00206 -0.00206 -2.16837 D25 2.16628 0.00014 0.00000 0.00205 0.00205 2.16833 D26 -2.01699 0.00000 0.00000 0.00010 0.00010 -2.01689 D27 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D28 -2.09992 0.00014 0.00000 0.00194 0.00194 -2.09799 D29 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D30 2.01697 0.00000 0.00000 -0.00011 -0.00012 2.01685 D31 1.13498 -0.00038 0.00000 0.00148 0.00148 1.13646 D32 -1.63999 -0.00011 0.00000 0.00398 0.00398 -1.63601 D33 -0.59857 -0.00003 0.00000 0.00647 0.00647 -0.59211 D34 2.90965 0.00024 0.00000 0.00896 0.00896 2.91861 D35 3.06440 0.00012 0.00000 0.00550 0.00550 3.06989 D36 0.28943 0.00040 0.00000 0.00799 0.00799 0.29743 D37 -1.13610 0.00032 0.00000 -0.00100 -0.00100 -1.13710 D38 0.59570 0.00035 0.00000 -0.00201 -0.00201 0.59369 D39 -3.07649 0.00007 0.00000 0.00220 0.00220 -3.07429 D40 1.63874 0.00005 0.00000 -0.00333 -0.00333 1.63541 D41 -2.91264 0.00007 0.00000 -0.00434 -0.00434 -2.91698 D42 -0.30165 -0.00020 0.00000 -0.00013 -0.00013 -0.30177 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.007458 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-9.267724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662577 2.700117 -0.250328 2 6 0 -1.401244 1.543337 -0.093499 3 6 0 -0.867405 0.419815 0.505606 4 6 0 0.685346 -0.168094 -0.852583 5 6 0 0.607560 0.782737 -1.850622 6 6 0 0.887366 2.113258 -1.606105 7 1 0 -1.086876 3.534981 -0.775775 8 1 0 -2.254732 1.407199 -0.735291 9 1 0 0.006164 0.551133 -2.712919 10 1 0 1.646731 2.359699 -0.887260 11 1 0 0.757300 2.836697 -2.388947 12 1 0 0.057738 2.961323 0.502684 13 1 0 -1.445753 -0.483723 0.552598 14 1 0 -0.158080 0.542613 1.302938 15 1 0 1.430930 -0.059002 -0.086970 16 1 0 0.397661 -1.181686 -1.059808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.411052 1.380657 0.000000 4 C 3.225870 2.803402 2.145076 0.000000 5 C 2.801880 2.775119 2.803399 1.380657 0.000000 6 C 2.141227 2.801878 3.225879 2.411052 1.381436 7 H 1.073835 2.128608 3.375554 4.106024 3.406062 8 H 2.107554 1.076509 2.106995 3.337568 3.134745 9 H 3.336120 3.134745 3.337555 2.106995 1.076509 10 H 2.419601 3.253714 3.467580 2.704662 2.120083 11 H 2.570679 3.406049 4.106023 3.375553 2.128607 12 H 1.074294 2.120081 2.704656 3.467548 3.253704 13 H 3.375633 2.128003 1.073813 2.572108 3.405214 14 H 2.705915 2.120599 1.074225 2.421310 3.254045 15 H 3.467304 3.254035 2.421313 1.074225 2.120597 16 H 4.104602 3.405226 2.572104 1.073813 2.128004 6 7 8 9 10 6 C 0.000000 7 H 2.570676 0.000000 8 H 3.336107 2.427547 0.000000 9 H 2.107554 3.721641 3.123381 0.000000 10 H 1.074294 2.977638 4.018926 3.048836 0.000000 11 H 1.073835 2.547726 3.721609 2.427543 1.809331 12 H 2.419605 1.809331 3.048836 4.018927 2.195175 13 H 4.104601 4.247747 2.426663 3.720563 4.440912 14 H 3.467335 3.760050 3.049235 4.019223 3.369883 15 H 2.705909 4.441904 4.019225 3.049234 2.556784 16 H 3.375634 4.952926 3.720595 2.426666 3.759169 11 12 13 14 15 11 H 0.000000 12 H 2.977658 0.000000 13 H 4.952910 3.759165 0.000000 14 H 4.441931 2.556784 1.809551 0.000000 15 H 3.760046 3.369824 2.977372 2.195163 0.000000 16 H 4.247747 4.440884 2.546602 2.977352 1.809552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070603 1.205653 0.179150 2 6 0 -1.387560 -0.000104 -0.415875 3 6 0 -1.072549 -1.205399 0.179311 4 6 0 1.072527 -1.205412 0.179328 5 6 0 1.387560 -0.000132 -0.415875 6 6 0 1.070625 1.205639 0.179132 7 1 0 -1.273848 2.124069 -0.338850 8 1 0 -1.561690 -0.000076 -1.478208 9 1 0 1.561690 -0.000124 -1.478208 10 1 0 1.097606 1.277897 1.250654 11 1 0 1.273878 2.124042 -0.338888 12 1 0 -1.097570 1.277889 1.250674 13 1 0 -1.273316 -2.123677 -0.339853 14 1 0 -1.097600 -1.278894 1.250726 15 1 0 1.097563 -1.278887 1.250745 16 1 0 1.273286 -2.123705 -0.339815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369198 3.7575250 2.3819866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8577573897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000000 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792452 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602080 0.000042492 -0.000842262 2 6 -0.000197391 -0.000054185 0.000947194 3 6 -0.000350981 -0.000167552 -0.000382979 4 6 -0.000400631 -0.000148732 -0.000339511 5 6 0.000856226 -0.000453028 0.000025559 6 6 -0.000784145 0.000567368 0.000370258 7 1 -0.000084712 0.000091919 0.000145030 8 1 0.000163105 -0.000003252 0.000082177 9 1 0.000066213 0.000033428 0.000166931 10 1 0.000078614 0.000010615 -0.000171953 11 1 0.000173663 -0.000005752 -0.000080776 12 1 -0.000157221 0.000100092 0.000034295 13 1 -0.000103373 0.000034943 0.000232761 14 1 -0.000096943 0.000040937 -0.000019043 15 1 0.000003478 0.000002741 -0.000106841 16 1 0.000232019 -0.000092034 -0.000060841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947194 RMS 0.000322372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515177 RMS 0.000153944 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22027 0.00584 0.01406 0.01543 0.01981 Eigenvalues --- 0.02663 0.03799 0.04073 0.05261 0.06240 Eigenvalues --- 0.06274 0.06410 0.06580 0.06689 0.07283 Eigenvalues --- 0.07862 0.07894 0.08273 0.08274 0.08670 Eigenvalues --- 0.09697 0.10037 0.14986 0.14992 0.15533 Eigenvalues --- 0.15865 0.19219 0.24375 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36480 0.38511 0.40696 Eigenvalues --- 0.40892 0.451441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62453 -0.54747 -0.18088 -0.18087 0.17250 R1 D4 D42 A25 A1 1 0.17250 0.11611 -0.11606 0.10545 0.10545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.17250 0.00063 -0.22027 2 R2 -0.58222 -0.54747 0.00000 0.00584 3 R3 0.00413 -0.00423 0.00000 0.01406 4 R4 0.00304 -0.00249 0.00010 0.01543 5 R5 -0.05310 -0.18087 0.00000 0.01981 6 R6 0.00003 0.01827 -0.00001 0.02663 7 R7 0.58334 0.62453 -0.00015 0.03799 8 R8 -0.00406 -0.00744 0.00000 0.04073 9 R9 -0.00298 -0.00350 0.00000 0.05261 10 R10 -0.05310 -0.18088 0.00000 0.06240 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00744 0.00000 0.06410 13 R13 0.05323 0.17250 0.00000 0.06580 14 R14 0.00003 0.01827 0.00019 0.06689 15 R15 0.00304 -0.00250 -0.00003 0.07283 16 R16 0.00413 -0.00423 0.00000 0.07862 17 A1 0.10955 0.10545 0.00016 0.07894 18 A2 -0.04405 -0.04015 0.00000 0.08273 19 A3 -0.01438 -0.01992 0.00008 0.08274 20 A4 0.04292 -0.01150 0.00000 0.08670 21 A5 0.00072 0.04450 0.00003 0.09697 22 A6 -0.02079 -0.01051 0.00002 0.10037 23 A7 0.00008 -0.03286 0.00000 0.14986 24 A8 -0.00686 0.01325 0.00009 0.14992 25 A9 0.00689 0.01219 0.00049 0.15533 26 A10 -0.11026 -0.09338 0.00000 0.15865 27 A11 0.04368 0.05260 0.00000 0.19219 28 A12 0.01401 -0.00012 0.00088 0.24375 29 A13 -0.04281 0.01633 -0.00002 0.34421 30 A14 0.00014 -0.05315 0.00000 0.34437 31 A15 0.02053 0.01198 0.00000 0.34437 32 A16 -0.11027 -0.09339 -0.00001 0.34440 33 A17 0.00014 -0.05314 0.00000 0.34441 34 A18 -0.04281 0.01631 0.00000 0.34441 35 A19 0.01401 -0.00013 -0.00012 0.34485 36 A20 0.04368 0.05261 0.00004 0.34495 37 A21 0.02053 0.01199 0.00000 0.34598 38 A22 0.00007 -0.03286 -0.00053 0.36480 39 A23 0.00689 0.01219 0.00000 0.38511 40 A24 -0.00686 0.01325 0.00000 0.40696 41 A25 0.10955 0.10545 -0.00044 0.40892 42 A26 0.00072 0.04448 0.00025 0.45144 43 A27 0.04292 -0.01149 0.000001000.00000 44 A28 -0.01438 -0.01991 0.000001000.00000 45 A29 -0.04405 -0.04017 0.000001000.00000 46 A30 -0.02079 -0.01051 0.000001000.00000 47 D1 0.05645 0.05580 0.000001000.00000 48 D2 0.05472 0.07541 0.000001000.00000 49 D3 0.16588 0.09650 0.000001000.00000 50 D4 0.16415 0.11611 0.000001000.00000 51 D5 -0.00499 -0.05339 0.000001000.00000 52 D6 -0.00672 -0.03378 0.000001000.00000 53 D7 0.00000 -0.00007 0.000001000.00000 54 D8 -0.00340 -0.00961 0.000001000.00000 55 D9 0.01260 -0.00749 0.000001000.00000 56 D10 -0.01260 0.00734 0.000001000.00000 57 D11 -0.01600 -0.00220 0.000001000.00000 58 D12 0.00000 -0.00008 0.000001000.00000 59 D13 0.00340 0.00946 0.000001000.00000 60 D14 0.00000 -0.00008 0.000001000.00000 61 D15 0.01600 0.00204 0.000001000.00000 62 D16 0.05502 0.04513 0.000001000.00000 63 D17 0.16488 0.06554 0.000001000.00000 64 D18 -0.00618 -0.07391 0.000001000.00000 65 D19 0.05397 0.02573 0.000001000.00000 66 D20 0.16383 0.04614 0.000001000.00000 67 D21 -0.00723 -0.09331 0.000001000.00000 68 D22 0.00000 -0.00007 0.000001000.00000 69 D23 -0.00340 -0.03060 0.000001000.00000 70 D24 0.01267 -0.02821 0.000001000.00000 71 D25 -0.01267 0.02806 0.000001000.00000 72 D26 -0.01607 -0.00246 0.000001000.00000 73 D27 0.00000 -0.00008 0.000001000.00000 74 D28 0.00340 0.03045 0.000001000.00000 75 D29 0.00000 -0.00008 0.000001000.00000 76 D30 0.01607 0.00231 0.000001000.00000 77 D31 -0.05502 -0.04506 0.000001000.00000 78 D32 -0.05398 -0.02566 0.000001000.00000 79 D33 0.00618 0.07397 0.000001000.00000 80 D34 0.00722 0.09337 0.000001000.00000 81 D35 -0.16488 -0.06549 0.000001000.00000 82 D36 -0.16383 -0.04610 0.000001000.00000 83 D37 -0.05645 -0.05573 0.000001000.00000 84 D38 0.00499 0.05345 0.000001000.00000 85 D39 -0.16588 -0.09645 0.000001000.00000 86 D40 -0.05472 -0.07534 0.000001000.00000 87 D41 0.00672 0.03384 0.000001000.00000 88 D42 -0.16415 -0.11606 0.000001000.00000 RFO step: Lambda0=1.797654118D-06 Lambda=-8.49783131D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139039 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R2 4.04633 -0.00020 0.00000 0.00045 0.00045 4.04678 R3 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R4 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R6 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R7 4.05361 0.00052 0.00000 -0.00160 -0.00160 4.05201 R8 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R9 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R10 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R11 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R12 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R13 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R14 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 A1 1.80229 0.00007 0.00000 0.00038 0.00038 1.80267 A2 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08888 A3 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A4 1.76122 0.00017 0.00000 0.00071 0.00071 1.76193 A5 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 A6 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 A7 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A8 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A9 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A10 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A11 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A12 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07572 A13 1.75887 0.00026 0.00000 0.00184 0.00184 1.76070 A14 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A15 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A16 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A17 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A18 1.75886 0.00026 0.00000 0.00183 0.00183 1.76070 A19 2.07643 -0.00006 0.00000 -0.00072 -0.00072 2.07571 A20 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A21 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A22 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A23 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A24 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A25 1.80229 0.00007 0.00000 0.00039 0.00038 1.80268 A26 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59526 A27 1.76122 0.00017 0.00000 0.00072 0.00072 1.76194 A28 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07459 A29 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08888 A30 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 D1 1.13712 -0.00023 0.00000 -0.00193 -0.00193 1.13519 D2 -1.63539 -0.00008 0.00000 -0.00276 -0.00276 -1.63815 D3 3.07430 0.00000 0.00000 -0.00081 -0.00081 3.07348 D4 0.30179 0.00015 0.00000 -0.00165 -0.00165 0.30014 D5 -0.59368 -0.00023 0.00000 -0.00147 -0.00147 -0.59515 D6 2.91700 -0.00008 0.00000 -0.00230 -0.00230 2.91469 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 -2.09655 0.00001 0.00000 -0.00012 -0.00012 -2.09668 D9 2.16961 0.00004 0.00000 0.00033 0.00033 2.16994 D10 -2.16965 -0.00004 0.00000 -0.00036 -0.00036 -2.17000 D11 2.01700 -0.00003 0.00000 -0.00047 -0.00047 2.01653 D12 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 2.09652 -0.00001 0.00000 0.00010 0.00010 2.09661 D14 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D15 -2.01704 0.00003 0.00000 0.00044 0.00044 -2.01660 D16 -1.13644 0.00028 0.00000 0.00175 0.00175 -1.13469 D17 -3.06988 -0.00003 0.00000 -0.00109 -0.00109 -3.07097 D18 0.59212 0.00016 0.00000 0.00156 0.00156 0.59368 D19 1.63602 0.00013 0.00000 0.00261 0.00261 1.63864 D20 -0.29741 -0.00017 0.00000 -0.00023 -0.00023 -0.29765 D21 -2.91860 0.00002 0.00000 0.00242 0.00242 -2.91618 D22 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D23 2.09795 -0.00009 0.00000 -0.00074 -0.00074 2.09721 D24 -2.16837 -0.00010 0.00000 -0.00116 -0.00116 -2.16953 D25 2.16833 0.00010 0.00000 0.00114 0.00114 2.16947 D26 -2.01689 0.00001 0.00000 0.00041 0.00041 -2.01648 D27 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D28 -2.09799 0.00009 0.00000 0.00071 0.00071 -2.09727 D29 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D30 2.01685 -0.00001 0.00000 -0.00044 -0.00044 2.01641 D31 1.13646 -0.00028 0.00000 -0.00174 -0.00174 1.13472 D32 -1.63601 -0.00013 0.00000 -0.00260 -0.00260 -1.63861 D33 -0.59211 -0.00016 0.00000 -0.00155 -0.00155 -0.59366 D34 2.91861 -0.00002 0.00000 -0.00241 -0.00241 2.91620 D35 3.06989 0.00003 0.00000 0.00110 0.00110 3.07100 D36 0.29743 0.00017 0.00000 0.00024 0.00024 0.29767 D37 -1.13710 0.00023 0.00000 0.00194 0.00194 -1.13516 D38 0.59369 0.00023 0.00000 0.00148 0.00148 0.59517 D39 -3.07429 0.00000 0.00000 0.00082 0.00082 -3.07346 D40 1.63541 0.00008 0.00000 0.00277 0.00277 1.63818 D41 -2.91698 0.00008 0.00000 0.00231 0.00231 -2.91467 D42 -0.30177 -0.00015 0.00000 0.00166 0.00166 -0.30012 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.006310 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-3.351114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662707 2.700615 -0.250506 2 6 0 -1.401156 1.543697 -0.092502 3 6 0 -0.867482 0.418923 0.505239 4 6 0 0.684666 -0.168749 -0.852408 5 6 0 0.608612 0.782728 -1.850468 6 6 0 0.887400 2.113691 -1.606442 7 1 0 -1.087835 3.535322 -0.775622 8 1 0 -2.256210 1.408471 -0.732275 9 1 0 0.009503 0.550567 -2.714113 10 1 0 1.646271 2.361228 -0.887554 11 1 0 0.757601 2.836547 -2.389927 12 1 0 0.058112 2.962525 0.501681 13 1 0 -1.447091 -0.483810 0.553509 14 1 0 -0.157991 0.541210 1.302410 15 1 0 1.429888 -0.059954 -0.086495 16 1 0 0.398547 -1.182607 -1.060808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381569 0.000000 3 C 2.412302 1.381021 0.000000 4 C 3.226601 2.803673 2.144231 0.000000 5 C 2.802574 2.776452 2.803669 1.381020 0.000000 6 C 2.141466 2.802570 3.226616 2.412302 1.381570 7 H 1.073879 2.128708 3.376552 4.107043 3.407345 8 H 2.107366 1.076435 2.106943 3.339282 3.138329 9 H 3.338253 3.138329 3.339260 2.106942 1.076435 10 H 2.419172 3.253810 3.468627 2.706788 2.120284 11 H 2.571551 3.407324 4.107041 3.376550 2.128705 12 H 1.074226 2.120281 2.706779 3.468574 3.253793 13 H 3.376723 2.128432 1.073873 2.572986 3.407219 14 H 2.707271 2.120429 1.074157 2.420197 3.253713 15 H 3.467938 3.253697 2.420203 1.074157 2.120426 16 H 4.106369 3.407240 2.572981 1.073873 2.128434 6 7 8 9 10 6 C 0.000000 7 H 2.571546 0.000000 8 H 3.338231 2.427031 0.000000 9 H 2.107367 3.724334 3.130037 0.000000 10 H 1.074225 2.977644 4.020101 3.048577 0.000000 11 H 1.073879 2.549491 3.724281 2.427025 1.809085 12 H 2.419178 1.809086 3.048576 4.020103 2.194033 13 H 4.106367 4.248421 2.426651 3.724105 4.442949 14 H 3.467991 3.761321 3.048706 4.020025 3.371019 15 H 2.707261 4.442953 4.020027 3.048705 2.559421 16 H 3.376726 4.954747 3.724158 2.426657 3.761064 11 12 13 14 15 11 H 0.000000 12 H 2.977676 0.000000 13 H 4.954720 3.761057 0.000000 14 H 4.442998 2.559421 1.809226 0.000000 15 H 3.761314 3.370920 2.977628 2.193585 0.000000 16 H 4.248420 4.442903 2.549651 2.977597 1.809227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070714 1.206232 0.178850 2 6 0 -1.388226 -0.000062 -0.415098 3 6 0 -1.072135 -1.206070 0.178914 4 6 0 1.072097 -1.206093 0.178943 5 6 0 1.388226 -0.000110 -0.415098 6 6 0 1.070752 1.206209 0.178821 7 1 0 -1.274721 2.124276 -0.339603 8 1 0 -1.565019 -0.000042 -1.476915 9 1 0 1.565019 -0.000121 -1.476915 10 1 0 1.097047 1.279556 1.250217 11 1 0 1.274770 2.124231 -0.339667 12 1 0 -1.096986 1.279544 1.250249 13 1 0 -1.274850 -2.124144 -0.339978 14 1 0 -1.096823 -1.279877 1.250248 15 1 0 1.096762 -1.279865 1.250280 16 1 0 1.274801 -2.124190 -0.339914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345084 3.7568661 2.3803277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8175742609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797278 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000421533 -0.000197522 -0.000622334 2 6 -0.000226129 0.000001483 0.000842129 3 6 -0.000208678 0.000085657 -0.000393284 4 6 -0.000316362 0.000126445 -0.000299068 5 6 0.000783387 -0.000380622 -0.000040934 6 6 -0.000669202 0.000215486 0.000331723 7 1 -0.000086870 0.000038144 0.000126599 8 1 0.000153253 -0.000028558 -0.000030843 9 1 -0.000046946 0.000047260 0.000144271 10 1 0.000079379 0.000000190 -0.000095393 11 1 0.000135687 -0.000045878 -0.000067764 12 1 -0.000091255 0.000065082 0.000053826 13 1 -0.000085431 0.000070151 0.000134014 14 1 -0.000040095 0.000027582 0.000033037 15 1 0.000043267 -0.000004239 -0.000039790 16 1 0.000154461 -0.000020662 -0.000076188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842129 RMS 0.000263733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364180 RMS 0.000099384 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20647 0.00584 0.01405 0.01473 0.01980 Eigenvalues --- 0.02054 0.03561 0.04069 0.05259 0.06127 Eigenvalues --- 0.06256 0.06276 0.06412 0.06584 0.07242 Eigenvalues --- 0.07604 0.07857 0.08243 0.08275 0.08675 Eigenvalues --- 0.09712 0.10035 0.12359 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22465 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35805 0.38512 0.40357 Eigenvalues --- 0.40702 0.454611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61419 -0.55367 -0.17784 -0.17783 0.17530 R1 A25 A1 D38 D5 1 0.17529 0.11855 0.11852 0.09320 -0.09294 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.17529 0.00055 -0.20647 2 R2 -0.58249 -0.55367 0.00000 0.00584 3 R3 0.00412 -0.00391 0.00000 0.01405 4 R4 0.00303 -0.00287 -0.00024 0.01473 5 R5 -0.05311 -0.17783 0.00000 0.01980 6 R6 0.00002 0.02015 -0.00023 0.02054 7 R7 0.58323 0.61419 0.00011 0.03561 8 R8 -0.00407 -0.00712 0.00000 0.04069 9 R9 -0.00299 -0.00353 0.00000 0.05259 10 R10 -0.05311 -0.17784 -0.00015 0.06127 11 R11 -0.00299 -0.00353 0.00007 0.06256 12 R12 -0.00407 -0.00712 0.00000 0.06276 13 R13 0.05319 0.17530 0.00000 0.06412 14 R14 0.00002 0.02015 0.00000 0.06584 15 R15 0.00303 -0.00287 -0.00006 0.07242 16 R16 0.00412 -0.00391 0.00010 0.07604 17 A1 0.10967 0.11852 0.00000 0.07857 18 A2 -0.04415 -0.04670 0.00003 0.08243 19 A3 -0.01436 -0.01415 0.00000 0.08275 20 A4 0.04296 -0.00840 0.00000 0.08675 21 A5 0.00052 0.04056 0.00000 0.09712 22 A6 -0.02079 -0.01622 0.00003 0.10035 23 A7 0.00005 -0.02167 0.00044 0.12359 24 A8 -0.00683 0.00723 0.00000 0.14993 25 A9 0.00686 0.00909 -0.00002 0.15015 26 A10 -0.11014 -0.07940 0.00000 0.15873 27 A11 0.04394 0.05939 0.00000 0.19231 28 A12 0.01409 -0.01827 0.00024 0.22465 29 A13 -0.04287 0.06152 -0.00001 0.34418 30 A14 0.00003 -0.07303 0.00000 0.34437 31 A15 0.02062 0.00220 0.00000 0.34437 32 A16 -0.11014 -0.07943 -0.00001 0.34439 33 A17 0.00003 -0.07297 0.00000 0.34441 34 A18 -0.04287 0.06146 0.00000 0.34441 35 A19 0.01409 -0.01831 -0.00002 0.34487 36 A20 0.04394 0.05944 0.00001 0.34507 37 A21 0.02062 0.00220 0.00000 0.34598 38 A22 0.00004 -0.02167 -0.00022 0.35805 39 A23 0.00686 0.00908 0.00000 0.38512 40 A24 -0.00683 0.00724 -0.00022 0.40357 41 A25 0.10967 0.11855 0.00000 0.40702 42 A26 0.00052 0.04050 -0.00023 0.45461 43 A27 0.04296 -0.00834 0.000001000.00000 44 A28 -0.01436 -0.01412 0.000001000.00000 45 A29 -0.04415 -0.04674 0.000001000.00000 46 A30 -0.02079 -0.01623 0.000001000.00000 47 D1 0.05608 0.02127 0.000001000.00000 48 D2 0.05449 0.03544 0.000001000.00000 49 D3 0.16563 0.07193 0.000001000.00000 50 D4 0.16404 0.08610 0.000001000.00000 51 D5 -0.00522 -0.09294 0.000001000.00000 52 D6 -0.00682 -0.07878 0.000001000.00000 53 D7 0.00000 -0.00031 0.000001000.00000 54 D8 -0.00333 -0.01685 0.000001000.00000 55 D9 0.01273 -0.00837 0.000001000.00000 56 D10 -0.01273 0.00773 0.000001000.00000 57 D11 -0.01606 -0.00881 0.000001000.00000 58 D12 0.00000 -0.00033 0.000001000.00000 59 D13 0.00333 0.01620 0.000001000.00000 60 D14 0.00000 -0.00034 0.000001000.00000 61 D15 0.01606 0.00815 0.000001000.00000 62 D16 0.05513 0.07918 0.000001000.00000 63 D17 0.16498 0.03040 0.000001000.00000 64 D18 -0.00600 -0.06095 0.000001000.00000 65 D19 0.05398 0.06464 0.000001000.00000 66 D20 0.16383 0.01586 0.000001000.00000 67 D21 -0.00715 -0.07549 0.000001000.00000 68 D22 0.00000 -0.00031 0.000001000.00000 69 D23 -0.00331 -0.05314 0.000001000.00000 70 D24 0.01280 -0.06002 0.000001000.00000 71 D25 -0.01280 0.05938 0.000001000.00000 72 D26 -0.01611 0.00656 0.000001000.00000 73 D27 0.00000 -0.00032 0.000001000.00000 74 D28 0.00331 0.05249 0.000001000.00000 75 D29 0.00000 -0.00034 0.000001000.00000 76 D30 0.01611 -0.00722 0.000001000.00000 77 D31 -0.05513 -0.07888 0.000001000.00000 78 D32 -0.05398 -0.06434 0.000001000.00000 79 D33 0.00600 0.06121 0.000001000.00000 80 D34 0.00715 0.07575 0.000001000.00000 81 D35 -0.16498 -0.03017 0.000001000.00000 82 D36 -0.16383 -0.01563 0.000001000.00000 83 D37 -0.05608 -0.02098 0.000001000.00000 84 D38 0.00522 0.09320 0.000001000.00000 85 D39 -0.16564 -0.07170 0.000001000.00000 86 D40 -0.05448 -0.03515 0.000001000.00000 87 D41 0.00682 0.07903 0.000001000.00000 88 D42 -0.16404 -0.08588 0.000001000.00000 RFO step: Lambda0=1.453813267D-06 Lambda=-9.60603253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172612 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R2 4.04678 -0.00014 0.00000 -0.00215 -0.00215 4.04464 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.60975 -0.00029 0.00000 0.00055 0.00055 2.61030 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R7 4.05201 0.00036 0.00000 -0.00702 -0.00702 4.04499 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R10 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R11 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R14 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80267 0.00009 0.00000 0.00165 0.00165 1.80432 A2 2.08888 -0.00006 0.00000 -0.00074 -0.00074 2.08814 A3 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07476 A4 1.76193 0.00011 0.00000 0.00115 0.00115 1.76308 A5 1.59527 -0.00002 0.00000 -0.00041 -0.00041 1.59486 A6 2.00262 -0.00002 0.00000 -0.00068 -0.00069 2.00193 A7 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A8 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05053 A9 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A10 1.80174 0.00002 0.00000 0.00252 0.00252 1.80426 A11 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A12 2.07572 -0.00003 0.00000 -0.00167 -0.00168 2.07404 A13 1.76070 0.00016 0.00000 0.00374 0.00374 1.76444 A14 1.59377 -0.00005 0.00000 0.00062 0.00062 1.59439 A15 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A16 1.80174 0.00002 0.00000 0.00252 0.00251 1.80425 A17 1.59377 -0.00005 0.00000 0.00063 0.00063 1.59441 A18 1.76070 0.00016 0.00000 0.00373 0.00373 1.76443 A19 2.07571 -0.00003 0.00000 -0.00168 -0.00169 2.07403 A20 2.08925 -0.00004 0.00000 -0.00060 -0.00061 2.08864 A21 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A22 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A23 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A24 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05054 A25 1.80268 0.00009 0.00000 0.00166 0.00165 1.80433 A26 1.59526 -0.00002 0.00000 -0.00042 -0.00042 1.59484 A27 1.76194 0.00011 0.00000 0.00116 0.00116 1.76309 A28 2.07459 -0.00001 0.00000 0.00019 0.00019 2.07477 A29 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08812 A30 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 D1 1.13519 -0.00016 0.00000 -0.00444 -0.00444 1.13075 D2 -1.63815 -0.00002 0.00000 -0.00207 -0.00207 -1.64023 D3 3.07348 0.00001 0.00000 -0.00221 -0.00221 3.07128 D4 0.30014 0.00016 0.00000 0.00016 0.00016 0.30030 D5 -0.59515 -0.00019 0.00000 -0.00500 -0.00500 -0.60014 D6 2.91469 -0.00004 0.00000 -0.00263 -0.00263 2.91206 D7 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D8 -2.09668 0.00001 0.00000 -0.00040 -0.00040 -2.09708 D9 2.16994 0.00001 0.00000 0.00026 0.00026 2.17020 D10 -2.17000 -0.00001 0.00000 -0.00037 -0.00037 -2.17037 D11 2.01653 -0.00001 0.00000 -0.00072 -0.00072 2.01582 D12 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D13 2.09661 -0.00001 0.00000 0.00029 0.00029 2.09690 D14 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D15 -2.01660 0.00001 0.00000 0.00060 0.00060 -2.01600 D16 -1.13469 0.00020 0.00000 0.00405 0.00405 -1.13064 D17 -3.07097 -0.00001 0.00000 -0.00208 -0.00208 -3.07305 D18 0.59368 0.00014 0.00000 0.00575 0.00575 0.59943 D19 1.63864 0.00005 0.00000 0.00168 0.00168 1.64032 D20 -0.29765 -0.00015 0.00000 -0.00445 -0.00444 -0.30209 D21 -2.91618 0.00000 0.00000 0.00338 0.00338 -2.91280 D22 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D23 2.09721 -0.00004 0.00000 -0.00121 -0.00121 2.09600 D24 -2.16953 -0.00004 0.00000 -0.00193 -0.00194 -2.17147 D25 2.16947 0.00004 0.00000 0.00182 0.00183 2.17130 D26 -2.01648 0.00000 0.00000 0.00067 0.00067 -2.01581 D27 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D28 -2.09727 0.00004 0.00000 0.00110 0.00110 -2.09617 D29 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D30 2.01641 0.00000 0.00000 -0.00078 -0.00078 2.01563 D31 1.13472 -0.00020 0.00000 -0.00400 -0.00400 1.13072 D32 -1.63861 -0.00005 0.00000 -0.00163 -0.00163 -1.64024 D33 -0.59366 -0.00014 0.00000 -0.00570 -0.00570 -0.59936 D34 2.91620 0.00000 0.00000 -0.00334 -0.00333 2.91287 D35 3.07100 0.00001 0.00000 0.00212 0.00211 3.07311 D36 0.29767 0.00015 0.00000 0.00449 0.00448 0.30215 D37 -1.13516 0.00016 0.00000 0.00449 0.00449 -1.13067 D38 0.59517 0.00019 0.00000 0.00504 0.00504 0.60021 D39 -3.07346 -0.00001 0.00000 0.00224 0.00225 -3.07122 D40 1.63818 0.00002 0.00000 0.00212 0.00212 1.64031 D41 -2.91467 0.00004 0.00000 0.00267 0.00267 -2.91199 D42 -0.30012 -0.00016 0.00000 -0.00012 -0.00012 -0.30024 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007565 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-4.075684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662443 2.700155 -0.250906 2 6 0 -1.401714 1.544355 -0.090914 3 6 0 -0.866726 0.418103 0.503528 4 6 0 0.682767 -0.168530 -0.851735 5 6 0 0.610354 0.782502 -1.850889 6 6 0 0.886809 2.113545 -1.606162 7 1 0 -1.088577 3.534886 -0.775234 8 1 0 -2.258359 1.410232 -0.728776 9 1 0 0.013506 0.549940 -2.715981 10 1 0 1.645429 2.362173 -0.887361 11 1 0 0.757729 2.835719 -2.390439 12 1 0 0.058767 2.962855 0.500653 13 1 0 -1.448492 -0.483104 0.554876 14 1 0 -0.157685 0.540525 1.301226 15 1 0 1.428528 -0.059912 -0.086169 16 1 0 0.400236 -1.183038 -1.061997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381300 0.000000 3 C 2.412190 1.381310 0.000000 4 C 3.224893 2.803192 2.140515 0.000000 5 C 2.803096 2.779631 2.803182 1.381308 0.000000 6 C 2.140330 2.803086 3.224934 2.412190 1.381302 7 H 1.073911 2.128041 3.376208 4.105947 3.408668 8 H 2.106943 1.076428 2.107020 3.340333 3.143675 9 H 3.340199 3.143675 3.340274 2.107017 1.076428 10 H 2.417764 3.253957 3.467695 2.707849 2.120172 11 H 2.571549 3.408611 4.105942 3.376202 2.128035 12 H 1.074242 2.120164 2.707823 3.467550 3.253911 13 H 3.376431 2.128338 1.073900 2.572892 3.410030 14 H 2.707009 2.119749 1.074267 2.417511 3.253347 15 H 3.466592 3.253300 2.417526 1.074267 2.119741 16 H 4.106865 3.410088 2.572880 1.073900 2.128344 6 7 8 9 10 6 C 0.000000 7 H 2.571537 0.000000 8 H 3.340141 2.425841 0.000000 9 H 2.106946 3.727062 3.138544 0.000000 10 H 1.074242 2.977015 4.021306 3.048150 0.000000 11 H 1.073912 2.550797 3.726919 2.425826 1.808729 12 H 2.417778 1.808730 3.048148 4.021311 2.192008 13 H 4.106860 4.247702 2.426596 3.728690 4.443872 14 H 3.466737 3.760910 3.047971 4.020865 3.370392 15 H 2.706982 4.442206 4.020870 3.047970 2.560362 16 H 3.376438 4.955563 3.728835 2.426610 3.761586 11 12 13 14 15 11 H 0.000000 12 H 2.977099 0.000000 13 H 4.955489 3.761568 0.000000 14 H 4.442329 2.560362 1.808600 0.000000 15 H 3.760892 3.370122 2.977797 2.191224 0.000000 16 H 4.247702 4.443749 2.553816 2.977712 1.808601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070114 1.206079 0.178522 2 6 0 -1.389816 0.000071 -0.414206 3 6 0 -1.070308 -1.206111 0.178295 4 6 0 1.070207 -1.206173 0.178372 5 6 0 1.389815 -0.000059 -0.414206 6 6 0 1.070216 1.206017 0.178444 7 1 0 -1.275333 2.123741 -0.340195 8 1 0 -1.569272 0.000247 -1.475570 9 1 0 1.569271 0.000031 -1.475570 10 1 0 1.096088 1.280563 1.249783 11 1 0 1.275465 2.123619 -0.340367 12 1 0 -1.095920 1.280529 1.249870 13 1 0 -1.276974 -2.123960 -0.339493 14 1 0 -1.095695 -1.279833 1.249728 15 1 0 1.095528 -1.279799 1.249814 16 1 0 1.276842 -2.124082 -0.339320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363829 3.7575860 2.3802748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8358677357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000000 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801406 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000036659 0.000087117 -0.000189607 2 6 -0.000165620 0.000052680 0.000200523 3 6 0.000060682 -0.000088590 0.000029969 4 6 -0.000010117 -0.000061653 0.000091963 5 6 0.000212678 -0.000090287 -0.000130435 6 6 -0.000141503 0.000154649 -0.000033929 7 1 -0.000032871 0.000045788 0.000069645 8 1 0.000133631 -0.000034935 -0.000057830 9 1 -0.000073241 0.000043469 0.000123115 10 1 -0.000009061 -0.000019552 -0.000012420 11 1 0.000084558 0.000001970 -0.000032255 12 1 -0.000018966 -0.000015063 -0.000003840 13 1 -0.000021330 -0.000010952 -0.000019309 14 1 -0.000025039 -0.000023511 -0.000000819 15 1 -0.000008502 -0.000030448 -0.000015015 16 1 -0.000021958 -0.000010681 -0.000019755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212678 RMS 0.000081929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142770 RMS 0.000044841 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20625 0.00583 0.01401 0.01560 0.01836 Eigenvalues --- 0.01982 0.03891 0.04073 0.05259 0.06224 Eigenvalues --- 0.06252 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07596 0.07850 0.08238 0.08281 0.08683 Eigenvalues --- 0.09742 0.10046 0.12401 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22432 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35816 0.38514 0.40362 Eigenvalues --- 0.40706 0.458081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.59222 -0.58043 -0.17804 -0.17804 0.17609 R13 A25 A1 D4 D42 1 0.17609 0.11832 0.11832 0.09804 -0.09799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17609 -0.00003 -0.20625 2 R2 -0.58301 -0.58043 0.00000 0.00583 3 R3 0.00409 -0.00383 0.00000 0.01401 4 R4 0.00301 -0.00193 -0.00005 0.01560 5 R5 -0.05314 -0.17804 -0.00006 0.01836 6 R6 0.00000 0.02069 0.00000 0.01982 7 R7 0.58286 0.59222 0.00009 0.03891 8 R8 -0.00410 -0.00705 0.00000 0.04073 9 R9 -0.00301 -0.00306 0.00000 0.05259 10 R10 -0.05314 -0.17804 0.00004 0.06224 11 R11 -0.00301 -0.00306 0.00000 0.06252 12 R12 -0.00410 -0.00705 0.00000 0.06275 13 R13 0.05312 0.17609 0.00000 0.06420 14 R14 0.00000 0.02069 0.00000 0.06595 15 R15 0.00301 -0.00193 0.00001 0.07257 16 R16 0.00409 -0.00383 0.00004 0.07596 17 A1 0.10998 0.11832 0.00000 0.07850 18 A2 -0.04442 -0.04630 0.00003 0.08238 19 A3 -0.01445 -0.01810 0.00000 0.08281 20 A4 0.04300 -0.01077 0.00000 0.08683 21 A5 0.00018 0.05060 -0.00002 0.09742 22 A6 -0.02086 -0.01676 0.00002 0.10046 23 A7 -0.00001 -0.03029 0.00016 0.12401 24 A8 -0.00679 0.01034 0.00000 0.14982 25 A9 0.00679 0.01139 -0.00002 0.15004 26 A10 -0.10989 -0.08029 0.00000 0.15904 27 A11 0.04456 0.05689 0.00000 0.19247 28 A12 0.01444 -0.01559 0.00024 0.22432 29 A13 -0.04295 0.04869 0.00000 0.34418 30 A14 -0.00034 -0.05922 0.00000 0.34437 31 A15 0.02089 0.00303 0.00000 0.34437 32 A16 -0.10989 -0.08030 -0.00001 0.34439 33 A17 -0.00034 -0.05921 0.00000 0.34441 34 A18 -0.04295 0.04869 0.00000 0.34441 35 A19 0.01444 -0.01560 -0.00002 0.34491 36 A20 0.04456 0.05689 -0.00003 0.34516 37 A21 0.02089 0.00303 0.00000 0.34598 38 A22 -0.00002 -0.03030 -0.00014 0.35816 39 A23 0.00679 0.01139 0.00000 0.38514 40 A24 -0.00678 0.01035 0.00001 0.40362 41 A25 0.10998 0.11832 0.00000 0.40706 42 A26 0.00018 0.05059 0.00023 0.45808 43 A27 0.04300 -0.01076 0.000001000.00000 44 A28 -0.01445 -0.01810 0.000001000.00000 45 A29 -0.04442 -0.04630 0.000001000.00000 46 A30 -0.02086 -0.01676 0.000001000.00000 47 D1 0.05543 0.02718 0.000001000.00000 48 D2 0.05411 0.05036 0.000001000.00000 49 D3 0.16509 0.07486 0.000001000.00000 50 D4 0.16377 0.09804 0.000001000.00000 51 D5 -0.00567 -0.09763 0.000001000.00000 52 D6 -0.00700 -0.07445 0.000001000.00000 53 D7 0.00000 -0.00007 0.000001000.00000 54 D8 -0.00326 -0.01549 0.000001000.00000 55 D9 0.01296 -0.00851 0.000001000.00000 56 D10 -0.01296 0.00837 0.000001000.00000 57 D11 -0.01622 -0.00705 0.000001000.00000 58 D12 0.00000 -0.00007 0.000001000.00000 59 D13 0.00326 0.01535 0.000001000.00000 60 D14 0.00000 -0.00007 0.000001000.00000 61 D15 0.01622 0.00691 0.000001000.00000 62 D16 0.05561 0.07320 0.000001000.00000 63 D17 0.16523 0.04192 0.000001000.00000 64 D18 -0.00550 -0.05013 0.000001000.00000 65 D19 0.05419 0.04980 0.000001000.00000 66 D20 0.16381 0.01852 0.000001000.00000 67 D21 -0.00692 -0.07353 0.000001000.00000 68 D22 0.00000 -0.00007 0.000001000.00000 69 D23 -0.00321 -0.04665 0.000001000.00000 70 D24 0.01302 -0.05124 0.000001000.00000 71 D25 -0.01301 0.05111 0.000001000.00000 72 D26 -0.01622 0.00452 0.000001000.00000 73 D27 0.00000 -0.00007 0.000001000.00000 74 D28 0.00321 0.04651 0.000001000.00000 75 D29 0.00000 -0.00007 0.000001000.00000 76 D30 0.01622 -0.00466 0.000001000.00000 77 D31 -0.05561 -0.07313 0.000001000.00000 78 D32 -0.05419 -0.04974 0.000001000.00000 79 D33 0.00550 0.05019 0.000001000.00000 80 D34 0.00692 0.07358 0.000001000.00000 81 D35 -0.16523 -0.04186 0.000001000.00000 82 D36 -0.16381 -0.01847 0.000001000.00000 83 D37 -0.05543 -0.02712 0.000001000.00000 84 D38 0.00567 0.09769 0.000001000.00000 85 D39 -0.16510 -0.07481 0.000001000.00000 86 D40 -0.05411 -0.05030 0.000001000.00000 87 D41 0.00700 0.07451 0.000001000.00000 88 D42 -0.16377 -0.09799 0.000001000.00000 RFO step: Lambda0=4.250244517D-09 Lambda=-1.31451737D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051955 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R2 4.04464 0.00004 0.00000 -0.00084 -0.00084 4.04380 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R5 2.61030 0.00011 0.00000 0.00037 0.00037 2.61067 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R7 4.04499 0.00000 0.00000 -0.00107 -0.00107 4.04392 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R10 2.61029 0.00011 0.00000 0.00037 0.00037 2.61066 R11 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R16 2.02940 0.00001 0.00000 0.00005 0.00005 2.02944 A1 1.80432 -0.00003 0.00000 0.00008 0.00008 1.80441 A2 2.08814 0.00001 0.00000 0.00009 0.00009 2.08822 A3 2.07476 -0.00002 0.00000 -0.00026 -0.00026 2.07450 A4 1.76308 0.00005 0.00000 0.00031 0.00031 1.76339 A5 1.59486 0.00002 0.00000 0.00036 0.00036 1.59522 A6 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A7 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A8 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A9 2.05064 -0.00008 0.00000 -0.00041 -0.00041 2.05024 A10 1.80426 -0.00002 0.00000 0.00013 0.00013 1.80439 A11 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A12 2.07404 0.00002 0.00000 0.00006 0.00006 2.07410 A13 1.76444 0.00001 0.00000 -0.00002 -0.00002 1.76442 A14 1.59439 0.00002 0.00000 0.00052 0.00052 1.59492 A15 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A16 1.80425 -0.00002 0.00000 0.00013 0.00013 1.80439 A17 1.59441 0.00002 0.00000 0.00053 0.00053 1.59493 A18 1.76443 0.00001 0.00000 -0.00002 -0.00002 1.76441 A19 2.07403 0.00002 0.00000 0.00006 0.00006 2.07409 A20 2.08864 -0.00002 0.00000 -0.00017 -0.00017 2.08847 A21 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A22 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A23 2.05064 -0.00007 0.00000 -0.00040 -0.00040 2.05024 A24 2.05054 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A25 1.80433 -0.00003 0.00000 0.00008 0.00008 1.80441 A26 1.59484 0.00002 0.00000 0.00036 0.00036 1.59521 A27 1.76309 0.00005 0.00000 0.00031 0.00031 1.76341 A28 2.07477 -0.00002 0.00000 -0.00026 -0.00026 2.07452 A29 2.08812 0.00001 0.00000 0.00009 0.00009 2.08821 A30 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 1.13075 -0.00003 0.00000 -0.00038 -0.00038 1.13037 D2 -1.64023 0.00003 0.00000 0.00146 0.00146 -1.63877 D3 3.07128 0.00002 0.00000 0.00011 0.00011 3.07139 D4 0.30030 0.00008 0.00000 0.00195 0.00195 0.30224 D5 -0.60014 -0.00002 0.00000 -0.00078 -0.00078 -0.60092 D6 2.91206 0.00003 0.00000 0.00106 0.00106 2.91312 D7 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D8 -2.09708 0.00002 0.00000 0.00016 0.00016 -2.09692 D9 2.17020 0.00002 0.00000 0.00027 0.00027 2.17047 D10 -2.17037 -0.00002 0.00000 -0.00025 -0.00025 -2.17062 D11 2.01582 0.00000 0.00000 -0.00010 -0.00010 2.01572 D12 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D13 2.09690 -0.00002 0.00000 -0.00014 -0.00014 2.09677 D14 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D15 -2.01600 0.00000 0.00000 0.00012 0.00012 -2.01587 D16 -1.13064 0.00002 0.00000 0.00034 0.00034 -1.13029 D17 -3.07305 0.00004 0.00000 0.00035 0.00035 -3.07270 D18 0.59943 0.00004 0.00000 0.00107 0.00107 0.60050 D19 1.64032 -0.00004 0.00000 -0.00149 -0.00149 1.63882 D20 -0.30209 -0.00002 0.00000 -0.00148 -0.00148 -0.30358 D21 -2.91280 -0.00002 0.00000 -0.00077 -0.00077 -2.91357 D22 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D23 2.09600 0.00002 0.00000 0.00025 0.00025 2.09625 D24 -2.17147 0.00003 0.00000 0.00016 0.00016 -2.17131 D25 2.17130 -0.00003 0.00000 -0.00013 -0.00013 2.17117 D26 -2.01581 0.00000 0.00000 0.00011 0.00011 -2.01570 D27 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D28 -2.09617 -0.00002 0.00000 -0.00023 -0.00023 -2.09640 D29 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D30 2.01563 0.00000 0.00000 -0.00008 -0.00008 2.01554 D31 1.13072 -0.00002 0.00000 -0.00036 -0.00036 1.13036 D32 -1.64024 0.00004 0.00000 0.00148 0.00148 -1.63876 D33 -0.59936 -0.00004 0.00000 -0.00108 -0.00108 -0.60044 D34 2.91287 0.00002 0.00000 0.00076 0.00076 2.91363 D35 3.07311 -0.00004 0.00000 -0.00037 -0.00037 3.07274 D36 0.30215 0.00002 0.00000 0.00147 0.00147 0.30362 D37 -1.13067 0.00003 0.00000 0.00037 0.00037 -1.13031 D38 0.60021 0.00002 0.00000 0.00076 0.00076 0.60098 D39 -3.07122 -0.00002 0.00000 -0.00012 -0.00012 -3.07134 D40 1.64031 -0.00003 0.00000 -0.00147 -0.00147 1.63884 D41 -2.91199 -0.00003 0.00000 -0.00107 -0.00107 -2.91307 D42 -0.30024 -0.00008 0.00000 -0.00196 -0.00196 -0.30220 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002023 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-6.551171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662294 2.700382 -0.251184 2 6 0 -1.401547 1.544358 -0.090816 3 6 0 -0.866462 0.417844 0.503494 4 6 0 0.682613 -0.168640 -0.851419 5 6 0 0.610437 0.782539 -1.850719 6 6 0 0.886644 2.113893 -1.606149 7 1 0 -1.088662 3.535169 -0.775282 8 1 0 -2.257322 1.409740 -0.729679 9 1 0 0.012436 0.550262 -2.715045 10 1 0 1.645520 2.362515 -0.887654 11 1 0 0.757825 2.835947 -2.390612 12 1 0 0.058611 2.963301 0.500554 13 1 0 -1.448386 -0.483315 0.554628 14 1 0 -0.157893 0.540054 1.301623 15 1 0 1.428716 -0.060554 -0.086131 16 1 0 0.399895 -1.183090 -1.061889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412717 1.381505 0.000000 4 C 3.224956 2.802963 2.139949 0.000000 5 C 2.802941 2.779516 2.802954 1.381503 0.000000 6 C 2.139885 2.802931 3.224989 2.412717 1.381524 7 H 1.073935 2.128313 3.376737 4.106264 3.408881 8 H 2.106853 1.076392 2.106909 3.339060 3.142317 9 H 3.338995 3.142316 3.339010 2.106908 1.076392 10 H 2.417696 3.254067 3.468010 2.708366 2.120192 11 H 2.571433 3.408834 4.106260 3.376731 2.128307 12 H 1.074217 2.120184 2.708343 3.467890 3.254031 13 H 3.376862 2.128439 1.073936 2.572381 3.409814 14 H 2.707886 2.119951 1.074252 2.417496 3.253673 15 H 3.467324 3.253638 2.417512 1.074252 2.119942 16 H 4.106926 3.409861 2.572367 1.073935 2.128445 6 7 8 9 10 6 C 0.000000 7 H 2.571419 0.000000 8 H 3.338945 2.425962 0.000000 9 H 2.106854 3.726226 3.135631 0.000000 10 H 1.074216 2.977162 4.020561 3.048046 0.000000 11 H 1.073935 2.551022 3.726107 2.425947 1.808596 12 H 2.417712 1.808598 3.048044 4.020568 2.192338 13 H 4.106923 4.248091 2.426414 3.727337 4.444230 14 H 3.467444 3.761725 3.047974 4.020291 3.371438 15 H 2.707862 4.443123 4.020298 3.047972 2.561388 16 H 3.376869 4.955795 3.727457 2.426429 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977240 0.000000 13 H 4.955734 3.762064 0.000000 14 H 4.443226 2.561388 1.808496 0.000000 15 H 3.761707 3.371215 2.977753 2.191785 0.000000 16 H 4.248091 4.444127 2.553224 2.977674 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069903 1.206358 0.178469 2 6 0 -1.389758 0.000046 -0.414075 3 6 0 -1.070014 -1.206359 0.178299 4 6 0 1.069935 -1.206407 0.178365 5 6 0 1.389758 -0.000058 -0.414075 6 6 0 1.069982 1.206310 0.178403 7 1 0 -1.275458 2.124003 -0.340193 8 1 0 -1.567815 0.000189 -1.475637 9 1 0 1.567815 0.000014 -1.475637 10 1 0 1.096235 1.280918 1.249704 11 1 0 1.275564 2.123904 -0.340339 12 1 0 -1.096103 1.280883 1.249777 13 1 0 -1.276665 -2.124087 -0.339782 14 1 0 -1.095958 -1.280505 1.249675 15 1 0 1.095827 -1.280470 1.249748 16 1 0 1.276559 -2.124187 -0.339636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587302 2.3802619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300054381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802219 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 -0.000053743 -0.000078243 -0.000078616 2 6 0.000006179 0.000056100 0.000112822 3 6 -0.000008905 0.000052560 -0.000001368 4 6 0.000020292 0.000041648 -0.000026509 5 6 0.000125436 0.000011609 0.000008326 6 6 -0.000100806 -0.000060587 -0.000037855 7 1 -0.000034847 0.000004963 0.000042960 8 1 0.000054430 -0.000018294 -0.000021976 9 1 -0.000030023 0.000013606 0.000051912 10 1 0.000008081 -0.000006153 0.000017135 11 1 0.000043626 -0.000024092 -0.000024883 12 1 0.000012765 -0.000007203 0.000012730 13 1 -0.000013285 0.000009732 -0.000036208 14 1 -0.000000541 -0.000005130 0.000002835 15 1 0.000000567 -0.000006357 0.000001942 16 1 -0.000029227 0.000015839 -0.000023246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125436 RMS 0.000042287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095266 RMS 0.000024684 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20310 0.00583 0.01401 0.01419 0.01764 Eigenvalues --- 0.01983 0.03805 0.04074 0.05261 0.06120 Eigenvalues --- 0.06180 0.06273 0.06422 0.06597 0.07255 Eigenvalues --- 0.07554 0.07850 0.08223 0.08280 0.08682 Eigenvalues --- 0.09749 0.10099 0.11285 0.14974 0.14994 Eigenvalues --- 0.15906 0.19251 0.22053 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34534 0.34598 0.35671 0.38513 0.40349 Eigenvalues --- 0.40707 0.464181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60554 -0.57017 -0.17771 -0.17771 0.17686 R1 A25 A1 D38 D5 1 0.17686 0.11774 0.11773 0.09531 -0.09525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17686 -0.00003 -0.20310 2 R2 -0.58302 -0.57017 0.00000 0.00583 3 R3 0.00409 -0.00377 0.00000 0.01401 4 R4 0.00301 -0.00193 0.00006 0.01419 5 R5 -0.05313 -0.17771 0.00000 0.01764 6 R6 0.00000 0.02088 0.00000 0.01983 7 R7 0.58290 0.60554 0.00005 0.03805 8 R8 -0.00410 -0.00700 0.00000 0.04074 9 R9 -0.00301 -0.00281 0.00000 0.05261 10 R10 -0.05313 -0.17771 -0.00001 0.06120 11 R11 -0.00301 -0.00281 0.00002 0.06180 12 R12 -0.00410 -0.00699 0.00000 0.06273 13 R13 0.05312 0.17686 0.00000 0.06422 14 R14 0.00000 0.02088 0.00000 0.06597 15 R15 0.00301 -0.00193 0.00000 0.07255 16 R16 0.00409 -0.00377 0.00001 0.07554 17 A1 0.10997 0.11773 0.00000 0.07850 18 A2 -0.04447 -0.04641 -0.00001 0.08223 19 A3 -0.01450 -0.01630 0.00000 0.08280 20 A4 0.04301 -0.01333 0.00000 0.08682 21 A5 0.00019 0.04878 -0.00001 0.09749 22 A6 -0.02090 -0.01601 -0.00002 0.10099 23 A7 -0.00001 -0.02768 0.00011 0.11285 24 A8 -0.00677 0.00992 0.00000 0.14974 25 A9 0.00676 0.01109 0.00000 0.14994 26 A10 -0.10988 -0.08140 0.00000 0.15906 27 A11 0.04457 0.05739 0.00000 0.19251 28 A12 0.01450 -0.01596 0.00008 0.22053 29 A13 -0.04299 0.05144 0.00000 0.34417 30 A14 -0.00031 -0.05970 0.00000 0.34437 31 A15 0.02092 0.00234 0.00000 0.34437 32 A16 -0.10988 -0.08142 0.00001 0.34441 33 A17 -0.00031 -0.05969 0.00000 0.34441 34 A18 -0.04299 0.05143 0.00000 0.34441 35 A19 0.01450 -0.01597 0.00001 0.34496 36 A20 0.04457 0.05740 0.00001 0.34534 37 A21 0.02092 0.00234 0.00000 0.34598 38 A22 -0.00002 -0.02769 -0.00005 0.35671 39 A23 0.00677 0.01109 0.00000 0.38513 40 A24 -0.00676 0.00993 0.00001 0.40349 41 A25 0.10996 0.11774 0.00000 0.40707 42 A26 0.00019 0.04877 -0.00016 0.46418 43 A27 0.04301 -0.01332 0.000001000.00000 44 A28 -0.01450 -0.01630 0.000001000.00000 45 A29 -0.04447 -0.04641 0.000001000.00000 46 A30 -0.02090 -0.01601 0.000001000.00000 47 D1 0.05541 0.02762 0.000001000.00000 48 D2 0.05408 0.04503 0.000001000.00000 49 D3 0.16509 0.07167 0.000001000.00000 50 D4 0.16376 0.08909 0.000001000.00000 51 D5 -0.00565 -0.09525 0.000001000.00000 52 D6 -0.00699 -0.07783 0.000001000.00000 53 D7 0.00000 -0.00007 0.000001000.00000 54 D8 -0.00326 -0.01680 0.000001000.00000 55 D9 0.01297 -0.00989 0.000001000.00000 56 D10 -0.01297 0.00975 0.000001000.00000 57 D11 -0.01623 -0.00698 0.000001000.00000 58 D12 0.00000 -0.00007 0.000001000.00000 59 D13 0.00326 0.01666 0.000001000.00000 60 D14 0.00000 -0.00007 0.000001000.00000 61 D15 0.01623 0.00685 0.000001000.00000 62 D16 0.05557 0.07298 0.000001000.00000 63 D17 0.16520 0.03881 0.000001000.00000 64 D18 -0.00551 -0.05175 0.000001000.00000 65 D19 0.05416 0.05532 0.000001000.00000 66 D20 0.16379 0.02115 0.000001000.00000 67 D21 -0.00693 -0.06941 0.000001000.00000 68 D22 0.00000 -0.00006 0.000001000.00000 69 D23 -0.00322 -0.04745 0.000001000.00000 70 D24 0.01301 -0.05251 0.000001000.00000 71 D25 -0.01301 0.05238 0.000001000.00000 72 D26 -0.01623 0.00500 0.000001000.00000 73 D27 0.00000 -0.00006 0.000001000.00000 74 D28 0.00322 0.04731 0.000001000.00000 75 D29 0.00000 -0.00007 0.000001000.00000 76 D30 0.01623 -0.00513 0.000001000.00000 77 D31 -0.05557 -0.07292 0.000001000.00000 78 D32 -0.05416 -0.05526 0.000001000.00000 79 D33 0.00552 0.05181 0.000001000.00000 80 D34 0.00693 0.06946 0.000001000.00000 81 D35 -0.16520 -0.03875 0.000001000.00000 82 D36 -0.16379 -0.02110 0.000001000.00000 83 D37 -0.05541 -0.02756 0.000001000.00000 84 D38 0.00565 0.09531 0.000001000.00000 85 D39 -0.16509 -0.07162 0.000001000.00000 86 D40 -0.05408 -0.04497 0.000001000.00000 87 D41 0.00699 0.07789 0.000001000.00000 88 D42 -0.16375 -0.08904 0.000001000.00000 RFO step: Lambda0=3.946008409D-09 Lambda=-5.10649828D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037020 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R2 4.04380 0.00004 0.00000 -0.00061 -0.00061 4.04319 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02998 0.00002 0.00000 0.00008 0.00008 2.03006 R5 2.61067 -0.00007 0.00000 -0.00020 -0.00020 2.61047 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R7 4.04392 0.00001 0.00000 -0.00060 -0.00060 4.04331 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R10 2.61066 -0.00007 0.00000 -0.00020 -0.00020 2.61046 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R14 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R15 2.02997 0.00002 0.00000 0.00008 0.00008 2.03005 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80453 A2 2.08822 -0.00001 0.00000 -0.00014 -0.00014 2.08808 A3 2.07450 0.00000 0.00000 -0.00016 -0.00016 2.07434 A4 1.76339 0.00004 0.00000 0.00050 0.00050 1.76389 A5 1.59522 0.00000 0.00000 0.00009 0.00009 1.59531 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A8 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A9 2.05024 -0.00002 0.00000 -0.00032 -0.00032 2.04992 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A12 2.07410 0.00001 0.00000 0.00014 0.00014 2.07424 A13 1.76442 0.00000 0.00000 -0.00014 -0.00014 1.76428 A14 1.59492 0.00000 0.00000 0.00031 0.00031 1.59523 A15 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59493 0.00000 0.00000 0.00031 0.00031 1.59524 A18 1.76441 0.00000 0.00000 -0.00014 -0.00014 1.76427 A19 2.07409 0.00002 0.00000 0.00014 0.00014 2.07423 A20 2.08847 -0.00002 0.00000 -0.00032 -0.00032 2.08815 A21 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A22 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A23 2.05024 -0.00002 0.00000 -0.00031 -0.00031 2.04992 A24 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A25 1.80441 0.00000 0.00000 0.00012 0.00012 1.80454 A26 1.59521 0.00000 0.00000 0.00009 0.00009 1.59530 A27 1.76341 0.00004 0.00000 0.00049 0.00049 1.76390 A28 2.07452 0.00000 0.00000 -0.00017 -0.00017 2.07434 A29 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13037 -0.00002 0.00000 -0.00034 -0.00034 1.13004 D2 -1.63877 0.00001 0.00000 0.00108 0.00108 -1.63769 D3 3.07139 0.00002 0.00000 0.00031 0.00031 3.07169 D4 0.30224 0.00005 0.00000 0.00172 0.00172 0.30397 D5 -0.60092 -0.00001 0.00000 -0.00046 -0.00046 -0.60138 D6 2.91312 0.00002 0.00000 0.00096 0.00096 2.91408 D7 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D8 -2.09692 0.00001 0.00000 0.00018 0.00018 -2.09674 D9 2.17047 0.00000 0.00000 0.00016 0.00016 2.17063 D10 -2.17062 0.00000 0.00000 -0.00006 -0.00006 -2.17068 D11 2.01572 0.00001 0.00000 0.00007 0.00007 2.01579 D12 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D13 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D14 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D15 -2.01587 -0.00001 0.00000 0.00003 0.00003 -2.01584 D16 -1.13029 0.00002 0.00000 0.00029 0.00029 -1.13000 D17 -3.07270 0.00003 0.00000 0.00053 0.00053 -3.07217 D18 0.60050 0.00002 0.00000 0.00078 0.00078 0.60128 D19 1.63882 -0.00001 0.00000 -0.00111 -0.00111 1.63772 D20 -0.30358 0.00000 0.00000 -0.00087 -0.00087 -0.30444 D21 -2.91357 -0.00001 0.00000 -0.00061 -0.00061 -2.91418 D22 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D23 2.09625 0.00002 0.00000 0.00031 0.00031 2.09656 D24 -2.17131 0.00003 0.00000 0.00041 0.00041 -2.17090 D25 2.17117 -0.00002 0.00000 -0.00031 -0.00031 2.17085 D26 -2.01570 -0.00001 0.00000 -0.00005 -0.00005 -2.01575 D27 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D28 -2.09640 -0.00001 0.00000 -0.00021 -0.00021 -2.09661 D29 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D30 2.01554 0.00001 0.00000 0.00015 0.00015 2.01570 D31 1.13036 -0.00002 0.00000 -0.00033 -0.00033 1.13003 D32 -1.63876 0.00001 0.00000 0.00106 0.00106 -1.63770 D33 -0.60044 -0.00002 0.00000 -0.00082 -0.00082 -0.60126 D34 2.91363 0.00001 0.00000 0.00057 0.00057 2.91420 D35 3.07274 -0.00003 0.00000 -0.00057 -0.00057 3.07217 D36 0.30362 0.00000 0.00000 0.00083 0.00083 0.30445 D37 -1.13031 0.00002 0.00000 0.00029 0.00029 -1.13001 D38 0.60098 0.00001 0.00000 0.00042 0.00042 0.60140 D39 -3.07134 -0.00002 0.00000 -0.00034 -0.00034 -3.07168 D40 1.63884 -0.00001 0.00000 -0.00112 -0.00112 1.63772 D41 -2.91307 -0.00002 0.00000 -0.00099 -0.00099 -2.91406 D42 -0.30220 -0.00005 0.00000 -0.00176 -0.00176 -0.30396 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.533415D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3639 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5481 3.3639 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3849 60.989 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6464 121.869 112.9146 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8603 121.6515 113.0371 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.035 98.0289 111.4174 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3994 112.0108 112.9205 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 116.4789 106.656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 118.9809 115.7286 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4699 115.7286 118.9809 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 100.0 60.989 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6597 112.9147 121.869 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8373 113.0371 121.6515 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.094 111.4175 98.0285 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.382 112.9205 112.0108 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6764 106.656 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3837 100.0 60.989 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3829 112.9205 112.0108 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0931 111.4174 98.0289 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8366 113.0371 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6605 112.9146 121.869 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 106.656 116.4789 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4699 115.7286 118.9809 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4633 118.9809 115.7286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3853 60.989 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3985 112.0108 112.9205 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0359 98.0285 111.4175 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.861 121.6515 113.0371 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6456 121.869 112.9147 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6893 116.4789 106.656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7655 98.58 118.5884 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8947 -80.5973 -60.6122 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9775 179.5643 -122.9156 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3173 0.387 57.8837 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4302 -0.7187 -1.7239 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9096 -179.896 179.0754 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.004 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1445 -115.0263 -120.3967 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.359 122.1061 119.5944 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3674 -122.1058 -119.5943 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4921 122.8678 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0043 0.0002 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1359 115.0264 120.3968 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0045 0.0 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.501 -122.8676 -120.0088 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7611 -118.5884 -98.5801 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0525 122.9155 -179.5637 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4059 1.7238 0.7187 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8977 60.6127 80.5968 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3936 -57.8833 -0.3869 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9353 -179.0751 179.8956 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.004 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1063 120.3968 115.0264 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.407 -119.5943 -122.1058 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3987 119.5944 122.1061 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.491 -120.0088 -122.8676 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0043 0.0001 0.0002 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1149 -120.3967 -115.0263 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0045 0.0001 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4822 120.009 122.8678 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7649 118.5884 98.58 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.894 -60.6122 -80.5973 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4027 -1.7239 -0.7187 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9385 179.0754 -179.896 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0551 -122.9156 179.5643 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3963 57.8837 0.387 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7617 -98.5801 -118.5884 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4334 0.7187 1.7238 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9748 -179.5637 122.9155 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8985 80.5968 60.6127 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9064 179.8956 -179.0751 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3146 -0.3869 -57.8833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662294 2.700382 -0.251184 2 6 0 -1.401547 1.544358 -0.090816 3 6 0 -0.866462 0.417844 0.503494 4 6 0 0.682613 -0.168640 -0.851419 5 6 0 0.610437 0.782539 -1.850719 6 6 0 0.886644 2.113893 -1.606149 7 1 0 -1.088662 3.535169 -0.775282 8 1 0 -2.257322 1.409740 -0.729679 9 1 0 0.012436 0.550262 -2.715045 10 1 0 1.645520 2.362515 -0.887654 11 1 0 0.757825 2.835947 -2.390612 12 1 0 0.058611 2.963301 0.500554 13 1 0 -1.448386 -0.483315 0.554628 14 1 0 -0.157893 0.540054 1.301623 15 1 0 1.428716 -0.060554 -0.086131 16 1 0 0.399895 -1.183090 -1.061889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412717 1.381505 0.000000 4 C 3.224956 2.802963 2.139949 0.000000 5 C 2.802941 2.779516 2.802954 1.381503 0.000000 6 C 2.139885 2.802931 3.224989 2.412717 1.381524 7 H 1.073935 2.128313 3.376737 4.106264 3.408881 8 H 2.106853 1.076392 2.106909 3.339060 3.142317 9 H 3.338995 3.142316 3.339010 2.106908 1.076392 10 H 2.417696 3.254067 3.468010 2.708366 2.120192 11 H 2.571433 3.408834 4.106260 3.376731 2.128307 12 H 1.074217 2.120184 2.708343 3.467890 3.254031 13 H 3.376862 2.128439 1.073936 2.572381 3.409814 14 H 2.707886 2.119951 1.074252 2.417496 3.253673 15 H 3.467324 3.253638 2.417512 1.074252 2.119942 16 H 4.106926 3.409861 2.572367 1.073935 2.128445 6 7 8 9 10 6 C 0.000000 7 H 2.571419 0.000000 8 H 3.338945 2.425962 0.000000 9 H 2.106854 3.726226 3.135631 0.000000 10 H 1.074216 2.977162 4.020561 3.048046 0.000000 11 H 1.073935 2.551022 3.726107 2.425947 1.808596 12 H 2.417712 1.808598 3.048044 4.020568 2.192338 13 H 4.106923 4.248091 2.426414 3.727337 4.444230 14 H 3.467444 3.761725 3.047974 4.020291 3.371438 15 H 2.707862 4.443123 4.020298 3.047972 2.561388 16 H 3.376869 4.955795 3.727457 2.426429 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977240 0.000000 13 H 4.955734 3.762064 0.000000 14 H 4.443226 2.561388 1.808496 0.000000 15 H 3.761707 3.371215 2.977753 2.191785 0.000000 16 H 4.248091 4.444127 2.553224 2.977674 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069903 1.206358 0.178469 2 6 0 -1.389758 0.000046 -0.414075 3 6 0 -1.070014 -1.206359 0.178299 4 6 0 1.069935 -1.206407 0.178365 5 6 0 1.389758 -0.000058 -0.414075 6 6 0 1.069982 1.206310 0.178403 7 1 0 -1.275458 2.124003 -0.340193 8 1 0 -1.567815 0.000189 -1.475637 9 1 0 1.567815 0.000014 -1.475637 10 1 0 1.096235 1.280918 1.249704 11 1 0 1.275564 2.123904 -0.340339 12 1 0 -1.096103 1.280883 1.249777 13 1 0 -1.276665 -2.124087 -0.339782 14 1 0 -1.095958 -1.280505 1.249675 15 1 0 1.095827 -1.280470 1.249748 16 1 0 1.276559 -2.124187 -0.339636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587302 2.3802619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439271 -0.105841 -0.020012 -0.033005 0.081099 2 C 0.439271 5.282000 0.439221 -0.032994 -0.086042 -0.033006 3 C -0.105841 0.439221 5.342096 0.081185 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081185 5.342093 0.439221 -0.105841 5 C -0.033005 -0.086042 -0.032994 0.439221 5.282000 0.439272 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439272 5.342202 7 H 0.392445 -0.044214 0.003246 0.000120 0.000419 -0.009506 8 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 10 H -0.016282 -0.000077 0.000331 0.000912 -0.054282 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044216 0.392445 12 H 0.395205 -0.054284 0.000913 0.000331 -0.000077 -0.016282 13 H 0.003244 -0.044182 0.392447 -0.009485 0.000416 0.000120 14 H 0.000913 -0.054342 0.395203 -0.016304 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016304 0.395204 -0.054344 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044181 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043426 0.000475 -0.016282 -0.009506 0.395205 2 C -0.044214 0.407739 -0.000296 -0.000077 0.000419 -0.054284 3 C 0.003246 -0.043416 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043416 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054282 -0.044216 -0.000077 6 C -0.009506 0.000475 -0.043426 0.395205 0.392445 -0.016282 7 H 0.468325 -0.002365 -0.000007 0.000226 -0.000082 -0.023481 8 H -0.002365 0.469636 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469636 0.002370 -0.002365 -0.000006 10 H 0.000226 -0.000006 0.002370 0.477355 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468328 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000058 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054342 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016304 -0.009486 4 C -0.009485 -0.016304 0.395204 0.392447 5 C 0.000416 -0.000075 -0.054344 -0.044181 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477490 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477493 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468316 Mulliken charges: 1 1 C -0.427234 2 C -0.219555 3 C -0.427180 4 C -0.427178 5 C -0.219555 6 C -0.427236 7 H 0.214967 8 H 0.208789 9 H 0.208789 10 H 0.217664 11 H 0.214964 12 H 0.217662 13 H 0.214932 14 H 0.217620 15 H 0.217617 16 H 0.214934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005395 2 C -0.010766 3 C 0.005371 4 C 0.005373 5 C -0.010766 6 C 0.005393 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0002 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0002 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0014 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0006 N-N= 2.288300054381D+02 E-N=-9.960052248596D+02 KE= 2.312128589058D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|BN711|22-Oct-2013|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-0.6622944623,2.7003818592,-0.2511839331|C,-1.4015474395,1.54435831 08,-0.0908161605|C,-0.8664617794,0.4178436671,0.5034935032|C,0.6826129 671,-0.1686396721,-0.8514190683|C,0.6104371565,0.7825394222,-1.8507187 496|C,0.8866438951,2.1138934903,-1.606148772|H,-1.0886615522,3.5351685 376,-0.7752820564|H,-2.2573222063,1.4097400421,-0.7296794885|H,0.01243 55021,0.5502620625,-2.7150451521|H,1.6455198563,2.3625153651,-0.887654 0392|H,0.7578250902,2.8359467691,-2.390611604|H,0.0586108718,2.9633008 104,0.5005542659|H,-1.4483858305,-0.4833152259,0.554628197|H,-0.157892 8065,0.5400542504,1.3016231597|H,1.4287159876,-0.0605544323,-0.0861314 266|H,0.3998945898,-1.1830901266,-1.0618892155||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6028022|RMSD=8.808e-009|RMSF=4.229e-005|Dipole=0. 0427021,0.0110462,0.044037|Quadrupole=-1.3341078,1.8450455,-0.5109377, 1.3053354,2.9488901,-1.2142264|PG=C01 [X(C6H10)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 16:34:25 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6622944623,2.7003818592,-0.2511839331 C,0,-1.4015474395,1.5443583108,-0.0908161605 C,0,-0.8664617794,0.4178436671,0.5034935032 C,0,0.6826129671,-0.1686396721,-0.8514190683 C,0,0.6104371565,0.7825394222,-1.8507187496 C,0,0.8866438951,2.1138934903,-1.606148772 H,0,-1.0886615522,3.5351685376,-0.7752820564 H,0,-2.2573222063,1.4097400421,-0.7296794885 H,0,0.0124355021,0.5502620625,-2.7150451521 H,0,1.6455198563,2.3625153651,-0.8876540392 H,0,0.7578250902,2.8359467691,-2.390611604 H,0,0.0586108718,2.9633008104,0.5005542659 H,0,-1.4483858305,-0.4833152259,0.554628197 H,0,-0.1578928065,0.5400542504,1.3016231597 H,0,1.4287159876,-0.0605544323,-0.0861314266 H,0,0.3998945898,-1.1830901266,-1.0618892155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3849 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6464 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8603 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.035 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3994 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6689 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4699 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3841 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6597 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8373 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.094 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.382 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6764 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3837 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3829 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0931 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8366 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6605 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6689 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3853 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3985 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0359 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.861 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6456 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6893 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7655 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8947 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9775 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3173 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4302 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9096 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1445 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.359 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3674 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4921 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0043 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1359 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0045 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.501 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7611 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0525 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4059 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8977 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3936 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9353 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.004 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1063 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.407 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3987 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.491 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0043 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1149 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0045 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4822 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7649 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.894 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4027 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9385 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0551 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3963 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7617 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4334 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9748 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8985 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9064 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3146 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662294 2.700382 -0.251184 2 6 0 -1.401547 1.544358 -0.090816 3 6 0 -0.866462 0.417844 0.503494 4 6 0 0.682613 -0.168640 -0.851419 5 6 0 0.610437 0.782539 -1.850719 6 6 0 0.886644 2.113893 -1.606149 7 1 0 -1.088662 3.535169 -0.775282 8 1 0 -2.257322 1.409740 -0.729679 9 1 0 0.012436 0.550262 -2.715045 10 1 0 1.645520 2.362515 -0.887654 11 1 0 0.757825 2.835947 -2.390612 12 1 0 0.058611 2.963301 0.500554 13 1 0 -1.448386 -0.483315 0.554628 14 1 0 -0.157893 0.540054 1.301623 15 1 0 1.428716 -0.060554 -0.086131 16 1 0 0.399895 -1.183090 -1.061889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412717 1.381505 0.000000 4 C 3.224956 2.802963 2.139949 0.000000 5 C 2.802941 2.779516 2.802954 1.381503 0.000000 6 C 2.139885 2.802931 3.224989 2.412717 1.381524 7 H 1.073935 2.128313 3.376737 4.106264 3.408881 8 H 2.106853 1.076392 2.106909 3.339060 3.142317 9 H 3.338995 3.142316 3.339010 2.106908 1.076392 10 H 2.417696 3.254067 3.468010 2.708366 2.120192 11 H 2.571433 3.408834 4.106260 3.376731 2.128307 12 H 1.074217 2.120184 2.708343 3.467890 3.254031 13 H 3.376862 2.128439 1.073936 2.572381 3.409814 14 H 2.707886 2.119951 1.074252 2.417496 3.253673 15 H 3.467324 3.253638 2.417512 1.074252 2.119942 16 H 4.106926 3.409861 2.572367 1.073935 2.128445 6 7 8 9 10 6 C 0.000000 7 H 2.571419 0.000000 8 H 3.338945 2.425962 0.000000 9 H 2.106854 3.726226 3.135631 0.000000 10 H 1.074216 2.977162 4.020561 3.048046 0.000000 11 H 1.073935 2.551022 3.726107 2.425947 1.808596 12 H 2.417712 1.808598 3.048044 4.020568 2.192338 13 H 4.106923 4.248091 2.426414 3.727337 4.444230 14 H 3.467444 3.761725 3.047974 4.020291 3.371438 15 H 2.707862 4.443123 4.020298 3.047972 2.561388 16 H 3.376869 4.955795 3.727457 2.426429 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977240 0.000000 13 H 4.955734 3.762064 0.000000 14 H 4.443226 2.561388 1.808496 0.000000 15 H 3.761707 3.371215 2.977753 2.191785 0.000000 16 H 4.248091 4.444127 2.553224 2.977674 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069903 1.206358 0.178469 2 6 0 -1.389758 0.000046 -0.414075 3 6 0 -1.070014 -1.206359 0.178299 4 6 0 1.069935 -1.206407 0.178365 5 6 0 1.389758 -0.000058 -0.414075 6 6 0 1.069982 1.206310 0.178403 7 1 0 -1.275458 2.124003 -0.340193 8 1 0 -1.567815 0.000189 -1.475637 9 1 0 1.567815 0.000014 -1.475637 10 1 0 1.096235 1.280918 1.249704 11 1 0 1.275564 2.123904 -0.340339 12 1 0 -1.096103 1.280883 1.249777 13 1 0 -1.276665 -2.124087 -0.339782 14 1 0 -1.095958 -1.280505 1.249675 15 1 0 1.095827 -1.280470 1.249748 16 1 0 1.276559 -2.124187 -0.339636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587302 2.3802619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300054381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711anti2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802219 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.22D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439271 -0.105841 -0.020012 -0.033005 0.081099 2 C 0.439271 5.282000 0.439221 -0.032994 -0.086042 -0.033006 3 C -0.105841 0.439221 5.342096 0.081185 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081185 5.342093 0.439221 -0.105841 5 C -0.033005 -0.086042 -0.032994 0.439221 5.282000 0.439272 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439272 5.342202 7 H 0.392445 -0.044214 0.003246 0.000120 0.000419 -0.009506 8 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 10 H -0.016282 -0.000077 0.000331 0.000912 -0.054282 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044216 0.392445 12 H 0.395205 -0.054284 0.000913 0.000331 -0.000077 -0.016282 13 H 0.003244 -0.044182 0.392447 -0.009485 0.000416 0.000120 14 H 0.000913 -0.054342 0.395203 -0.016304 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016304 0.395204 -0.054344 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044181 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043426 0.000475 -0.016282 -0.009506 0.395205 2 C -0.044214 0.407739 -0.000296 -0.000077 0.000419 -0.054284 3 C 0.003246 -0.043416 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043416 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054282 -0.044216 -0.000077 6 C -0.009506 0.000475 -0.043426 0.395205 0.392445 -0.016282 7 H 0.468325 -0.002365 -0.000007 0.000226 -0.000082 -0.023481 8 H -0.002365 0.469636 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469636 0.002370 -0.002365 -0.000006 10 H 0.000226 -0.000006 0.002370 0.477355 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468327 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000058 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054342 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016304 -0.009486 4 C -0.009485 -0.016304 0.395204 0.392447 5 C 0.000416 -0.000075 -0.054344 -0.044181 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477490 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477493 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468316 Mulliken charges: 1 1 C -0.427234 2 C -0.219555 3 C -0.427180 4 C -0.427178 5 C -0.219555 6 C -0.427236 7 H 0.214967 8 H 0.208789 9 H 0.208789 10 H 0.217664 11 H 0.214964 12 H 0.217662 13 H 0.214932 14 H 0.217620 15 H 0.217617 16 H 0.214934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005395 2 C -0.010766 3 C 0.005371 4 C 0.005373 5 C -0.010766 6 C 0.005393 APT charges: 1 1 C 0.064228 2 C -0.168811 3 C 0.064378 4 C 0.064390 5 C -0.168811 6 C 0.064217 7 H 0.004969 8 H 0.022934 9 H 0.022934 10 H 0.003733 11 H 0.004965 12 H 0.003730 13 H 0.004916 14 H 0.003656 15 H 0.003653 16 H 0.004920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072927 2 C -0.145877 3 C 0.072950 4 C 0.072963 5 C -0.145877 6 C 0.072914 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0002 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0002 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0014 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0006 N-N= 2.288300054381D+02 E-N=-9.960052247530D+02 KE= 2.312128588675D+02 Exact polarizability: 63.747 0.001 74.240 0.000 0.000 50.332 Approx polarizability: 59.553 0.001 74.161 0.000 0.002 47.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2306 -1.5395 -0.0008 -0.0002 -0.0001 4.2796 Low frequencies --- 7.9253 155.3833 382.0898 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2424418 1.1554117 0.3269344 Diagonal vibrational hyperpolarizability: -0.0000058 0.0141381 -0.5473479 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2306 155.3832 382.0898 Red. masses -- 8.4472 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6112 0.0000 0.0604 Raman Activ -- 27.0432 0.1945 42.0998 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2679 442.0233 459.4197 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1915 0.0036 Raman Activ -- 21.0871 18.1850 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.8666 494.3169 858.5561 Red. masses -- 1.7178 1.8143 1.4367 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7788 0.0418 0.1418 Raman Activ -- 0.6400 8.2099 5.1447 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.02 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 -0.04 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.08 -0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.02 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.37 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.22 -0.08 -0.01 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.37 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.39 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.20 0.07 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.20 0.07 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3393 872.1710 886.1063 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7657 71.8092 7.4854 Raman Activ -- 1.1293 6.2376 0.6321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.30 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 -0.01 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.01 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.30 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 13 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.38 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.38 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.28 -0.06 0.05 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2129 1085.1641 1105.7645 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6383 Raman Activ -- 0.7754 3.8300 7.1571 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2432 1131.0115 1160.6377 Red. masses -- 1.0766 1.9143 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3791 0.1532 Raman Activ -- 0.0001 0.1120 19.3109 Depolar (P) -- 0.7396 0.7500 0.3199 Depolar (U) -- 0.8503 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5308 1188.1439 1198.1492 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5843 0.0000 0.0002 Raman Activ -- 2.9821 5.4062 6.9301 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4629 1396.2896 1403.0644 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4089 3.5277 2.1033 Raman Activ -- 3.2365 7.0405 2.6148 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6453 1423.3219 1582.8897 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4146 Raman Activ -- 9.9328 8.8688 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.6859 1671.4119 1686.9533 Red. masses -- 1.1986 1.2689 1.4804 Frc consts -- 1.8072 2.0885 2.4822 IR Inten -- 0.0000 0.5768 0.7167 Raman Activ -- 9.3524 3.5417 22.4231 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.03 2 6 0.00 0.08 0.00 0.02 0.00 0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.05 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.05 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.01 0.09 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.05 -0.12 -0.36 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.11 -0.42 0.07 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.05 -0.12 -0.36 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.11 -0.42 0.07 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.03 0.16 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.07 -0.22 -0.03 15 1 -0.05 0.26 0.03 -0.04 0.32 0.06 0.07 -0.22 -0.03 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.03 0.16 31 32 33 A A A Frequencies -- 1687.1580 1747.3209 3301.9250 Red. masses -- 1.2575 2.8504 1.0714 Frc consts -- 2.1089 5.1274 6.8821 IR Inten -- 7.8251 0.0000 0.4905 Raman Activ -- 11.5465 22.2107 20.8956 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 -0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.08 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 0.08 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 -0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.04 -0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.03 0.13 0.25 0.01 0.00 -0.20 0.04 -0.20 0.12 8 1 0.00 0.06 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.06 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.04 0.22 -0.05 0.01 0.30 -0.07 0.00 0.01 0.17 11 1 -0.03 0.13 0.25 0.01 0.00 0.20 0.04 0.20 -0.12 12 1 -0.04 0.22 -0.05 0.01 -0.30 0.07 0.00 -0.01 -0.17 13 1 0.00 -0.17 0.39 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.09 -0.40 -0.07 -0.02 -0.30 -0.07 0.00 0.01 -0.20 15 1 0.09 -0.40 -0.07 -0.02 0.30 0.07 0.00 -0.01 0.20 16 1 0.00 -0.17 0.39 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9211 3307.1616 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9344 IR Inten -- 0.0140 27.3917 30.9777 Raman Activ -- 26.9809 77.9648 2.0188 Depolar (P) -- 0.7500 0.6978 0.7500 Depolar (U) -- 0.8571 0.8220 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.27 0.16 -0.03 0.15 -0.09 0.03 -0.18 0.10 8 1 0.00 0.00 -0.03 0.11 0.00 0.64 0.07 0.00 0.40 9 1 0.00 0.00 0.03 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 11 1 0.05 0.27 -0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 13 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5530 3324.6720 3379.8083 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5047 IR Inten -- 30.9438 1.1425 0.0012 Raman Activ -- 0.3293 361.5446 23.4655 Depolar (P) -- 0.5969 0.0783 0.7500 Depolar (U) -- 0.7476 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.06 -0.27 0.16 -0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 11 1 0.06 0.29 -0.17 -0.06 -0.27 0.16 -0.07 -0.33 0.18 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.35 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.35 -0.19 40 41 42 A A A Frequencies -- 3383.9031 3396.8669 3403.6913 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5663 12.5507 40.0640 Raman Activ -- 36.0276 91.9677 97.7907 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 0.33 -0.19 0.07 -0.31 0.17 -0.06 0.31 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 11 1 -0.07 -0.33 0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 13 1 -0.07 -0.32 -0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 14 1 0.00 0.03 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 15 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 16 1 -0.07 0.32 0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96626 480.14652 758.21119 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.7 (Joules/Mol) 95.30107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.86 1274.91 1411.74 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.95 2018.69 2039.67 2047.84 2277.42 2301.59 2404.79 2427.15 2427.44 2514.00 4750.73 4752.16 4758.26 4760.86 4773.21 4783.46 4862.78 4868.68 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.559 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257901D-56 -56.588547 -130.299945 Total V=0 0.185157D+14 13.267540 30.549640 Vib (Bot) 0.647596D-69 -69.188696 -159.312860 Vib (Bot) 1 0.130290D+01 0.114911 0.264592 Vib (Bot) 2 0.472509D+00 -0.325590 -0.749698 Vib (Bot) 3 0.452482D+00 -0.344399 -0.793008 Vib (Bot) 4 0.390460D+00 -0.408423 -0.940430 Vib (Bot) 5 0.370401D+00 -0.431327 -0.993168 Vib (Bot) 6 0.369905D+00 -0.431910 -0.994510 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096139 Vib (V=0) 0.464934D+01 0.667391 1.536725 Vib (V=0) 1 0.189555D+01 0.277734 0.639506 Vib (V=0) 2 0.118794D+01 0.074795 0.172223 Vib (V=0) 3 0.117434D+01 0.069795 0.160710 Vib (V=0) 4 0.113440D+01 0.054765 0.126101 Vib (V=0) 5 0.112225D+01 0.050090 0.115337 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053772 -0.000078249 -0.000078603 2 6 0.000006179 0.000056132 0.000112813 3 6 -0.000008883 0.000052535 -0.000001380 4 6 0.000020270 0.000041639 -0.000026483 5 6 0.000125440 0.000011640 0.000008313 6 6 -0.000100795 -0.000060609 -0.000037877 7 1 -0.000034845 0.000004961 0.000042961 8 1 0.000054432 -0.000018294 -0.000021973 9 1 -0.000030021 0.000013606 0.000051914 10 1 0.000008079 -0.000006151 0.000017139 11 1 0.000043626 -0.000024093 -0.000024880 12 1 0.000012769 -0.000007204 0.000012728 13 1 -0.000013286 0.000009734 -0.000036204 14 1 -0.000000542 -0.000005129 0.000002839 15 1 0.000000571 -0.000006358 0.000001942 16 1 -0.000029223 0.000015839 -0.000023248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125440 RMS 0.000042287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095285 RMS 0.000024685 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 --- -0.07807 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10158 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 0.38607 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48482 0.57758 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.55523 -0.55502 0.15006 0.15006 -0.15005 R10 D41 D6 D21 D34 1 -0.15005 0.11756 -0.11755 -0.11739 0.11738 Angle between quadratic step and forces= 53.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040285 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R2 4.04380 0.00004 0.00000 0.00019 0.00019 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R5 2.61067 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R14 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A3 2.07450 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76339 0.00004 0.00000 0.00067 0.00067 1.76406 A5 1.59522 0.00000 0.00000 -0.00010 -0.00010 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A8 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A9 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A10 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A11 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A12 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A13 1.76442 0.00000 0.00000 -0.00036 -0.00036 1.76406 A14 1.59492 0.00000 0.00000 0.00021 0.00021 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A17 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07409 0.00002 0.00000 0.00029 0.00029 2.07439 A20 2.08847 -0.00002 0.00000 -0.00037 -0.00037 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A23 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A24 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A25 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A27 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A28 2.07452 0.00000 0.00000 -0.00013 -0.00013 2.07439 A29 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A30 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 D1 1.13037 -0.00002 0.00000 -0.00022 -0.00022 1.13015 D2 -1.63877 0.00001 0.00000 0.00077 0.00077 -1.63801 D3 3.07139 0.00002 0.00000 0.00056 0.00056 3.07194 D4 0.30224 0.00005 0.00000 0.00155 0.00155 0.30379 D5 -0.60092 -0.00001 0.00000 -0.00008 -0.00008 -0.60100 D6 2.91312 0.00002 0.00000 0.00091 0.00091 2.91404 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 -2.09692 0.00001 0.00000 0.00023 0.00023 -2.09669 D9 2.17047 0.00000 0.00000 0.00022 0.00022 2.17070 D10 -2.17062 0.00000 0.00000 -0.00008 -0.00008 -2.17070 D11 2.01572 0.00001 0.00000 0.00008 0.00008 2.01580 D12 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D13 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D14 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D15 -2.01587 -0.00001 0.00000 0.00007 0.00007 -2.01580 D16 -1.13029 0.00002 0.00000 0.00015 0.00015 -1.13015 D17 -3.07270 0.00003 0.00000 0.00075 0.00075 -3.07194 D18 0.60050 0.00002 0.00000 0.00050 0.00050 0.60100 D19 1.63882 -0.00001 0.00000 -0.00082 -0.00082 1.63800 D20 -0.30358 0.00000 0.00000 -0.00021 -0.00021 -0.30379 D21 -2.91357 -0.00001 0.00000 -0.00047 -0.00047 -2.91404 D22 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D23 2.09625 0.00002 0.00000 0.00044 0.00044 2.09669 D24 -2.17131 0.00003 0.00000 0.00061 0.00061 -2.17070 D25 2.17117 -0.00002 0.00000 -0.00047 -0.00047 2.17070 D26 -2.01570 -0.00001 0.00000 -0.00010 -0.00010 -2.01580 D27 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D28 -2.09640 -0.00001 0.00000 -0.00029 -0.00029 -2.09669 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 2.01554 0.00001 0.00000 0.00025 0.00025 2.01580 D31 1.13036 -0.00002 0.00000 -0.00021 -0.00021 1.13015 D32 -1.63876 0.00001 0.00000 0.00075 0.00075 -1.63800 D33 -0.60044 -0.00002 0.00000 -0.00056 -0.00056 -0.60100 D34 2.91363 0.00001 0.00000 0.00041 0.00041 2.91404 D35 3.07274 -0.00003 0.00000 -0.00080 -0.00080 3.07194 D36 0.30362 0.00000 0.00000 0.00017 0.00017 0.30379 D37 -1.13031 0.00002 0.00000 0.00016 0.00016 -1.13015 D38 0.60098 0.00001 0.00000 0.00002 0.00002 0.60100 D39 -3.07134 -0.00002 0.00000 -0.00060 -0.00060 -3.07194 D40 1.63884 -0.00001 0.00000 -0.00083 -0.00083 1.63801 D41 -2.91307 -0.00002 0.00000 -0.00097 -0.00097 -2.91404 D42 -0.30220 -0.00005 0.00000 -0.00159 -0.00159 -0.30379 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-2.717794D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3849 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6464 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8603 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.035 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3994 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4699 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6597 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8373 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.094 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.382 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6764 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3837 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3829 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0931 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8366 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6605 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4699 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4633 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3853 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3985 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0359 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.861 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6456 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7655 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8947 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9775 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3173 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4302 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9096 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.004 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1445 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.359 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3674 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4921 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0043 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1359 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0045 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.501 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7611 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0525 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4059 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8977 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3936 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9353 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.004 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1063 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.407 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3987 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.491 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0043 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1149 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0045 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4822 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7649 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.894 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4027 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9385 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0551 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3963 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7617 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4334 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9748 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8985 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9064 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|BN711|22-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.6622944623,2.7003818592,-0.2511839331|C,-1. 4015474395,1.5443583108,-0.0908161605|C,-0.8664617794,0.4178436671,0.5 034935032|C,0.6826129671,-0.1686396721,-0.8514190683|C,0.6104371565,0. 7825394222,-1.8507187496|C,0.8866438951,2.1138934903,-1.606148772|H,-1 .0886615522,3.5351685376,-0.7752820564|H,-2.2573222063,1.4097400421,-0 .7296794885|H,0.0124355021,0.5502620625,-2.7150451521|H,1.6455198563,2 .3625153651,-0.8876540392|H,0.7578250902,2.8359467691,-2.390611604|H,0 .0586108718,2.9633008104,0.5005542659|H,-1.4483858305,-0.4833152259,0. 554628197|H,-0.1578928065,0.5400542504,1.3016231597|H,1.4287159876,-0. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 16:34:30 2013.