Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.14359 2.781 -0.34333 C 1.14117 1.57191 0.21911 C 0.60635 0.31829 -0.4173 C -0.51288 -0.03867 0.59101 C -0.35573 1.09449 1.56767 C -1.28858 2.00527 1.84782 H 1.53948 3.65248 0.17146 H 1.54308 1.45692 1.22778 H 0.61428 1.16069 2.06454 H -2.26968 1.98173 1.37693 H -1.11227 2.80673 2.56043 H 0.75244 2.9456 -1.3457 H 1.35758 -0.48211 -0.48348 H 0.22883 0.48045 -1.4355 H -1.50868 -0.07372 0.12983 H -0.34238 -1.0243 1.04802 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60635 -0.31829 0.4173 C -1.14117 -1.57191 -0.21911 C -1.14359 -2.781 0.34333 C 1.28858 -2.00527 -1.84782 C 0.35573 -1.09449 -1.56767 C 0.51288 0.03867 -0.59101 H -1.35758 0.48211 0.48348 H -1.54308 -1.45692 -1.22778 H -0.61428 -1.16069 -2.06454 H 1.50868 0.07372 -0.12983 H 0.34238 1.0243 -1.04802 H -0.22883 -0.48045 1.4355 H -1.53948 -3.65248 -0.17146 H -0.75244 -2.9456 1.3457 H 2.26968 -1.98173 -1.37693 H 1.11227 -2.80673 -2.56043 Iteration 1 RMS(Cart)= 0.09412773 RMS(Int)= 0.90978765 Iteration 2 RMS(Cart)= 0.05295071 RMS(Int)= 0.90413471 Iteration 3 RMS(Cart)= 0.04844804 RMS(Int)= 0.90233625 Iteration 4 RMS(Cart)= 0.04409093 RMS(Int)= 0.90317137 Iteration 5 RMS(Cart)= 0.03917781 RMS(Int)= 0.90597286 Iteration 6 RMS(Cart)= 0.03515691 RMS(Int)= 0.91013407 Iteration 7 RMS(Cart)= 0.03334213 RMS(Int)= 0.91347586 Iteration 8 RMS(Cart)= 0.01779469 RMS(Int)= 0.91573719 Iteration 9 RMS(Cart)= 0.00219805 RMS(Int)= 0.91663989 Iteration 10 RMS(Cart)= 0.00094192 RMS(Int)= 0.91698709 Iteration 11 RMS(Cart)= 0.00046741 RMS(Int)= 0.91712605 Iteration 12 RMS(Cart)= 0.00026176 RMS(Int)= 0.91718543 Iteration 13 RMS(Cart)= 0.00015786 RMS(Int)= 0.91721295 Iteration 14 RMS(Cart)= 0.00009842 RMS(Int)= 0.91722683 Iteration 15 RMS(Cart)= 0.00006216 RMS(Int)= 0.91723437 Iteration 16 RMS(Cart)= 0.00003946 RMS(Int)= 0.91723872 Iteration 17 RMS(Cart)= 0.00002509 RMS(Int)= 0.91724132 Iteration 18 RMS(Cart)= 0.00001597 RMS(Int)= 0.91724292 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724392 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724455 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724495 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724520 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724536 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724546 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724553 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724557 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724559 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724561 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724562 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724563 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724563 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724564 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724564 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724564 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6750 0.1613 0.1551 0.9615 2 6.3576 4.6780 -1.7160 -1.6796 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 0.9647 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6052 1.7160 1.6796 0.9788 8 2.0782 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 0.9647 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6750 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 1.0643 1.3995 0.3405 0.3352 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0701 19 2.1233 2.0948 -0.0751 -0.0285 0.3794 20 1.7110 1.7312 0.1168 0.0202 0.1730 21 1.9550 1.8684 0.0079 -0.0866 22 2.0329 2.0221 -0.0857 -0.0108 0.1262 23 2.1869 2.1881 0.0000 0.0012 24 2.0765 2.0482 -0.0284 -0.0283 0.9966 25 2.0197 2.0469 0.0284 0.0272 0.9574 26 1.7453 1.4140 -0.3405 -0.3313 0.9731 27 1.9705 2.0940 0.0782 0.1235 1.5791 28 1.9731 2.0677 0.0751 0.0946 1.2595 29 1.9447 1.8976 -0.1168 -0.0471 0.4029 30 1.9708 2.0452 -0.0079 0.0743 31 1.8614 1.8987 0.0857 0.0373 0.4347 32 1.7453 1.4140 -0.3405 -0.3313 0.9731 33 1.9708 2.0452 -0.0079 0.0743 34 1.9447 1.8976 -0.1168 -0.0471 0.4029 35 1.9731 2.0677 0.0751 0.0946 1.2595 36 1.9705 2.0940 0.0782 0.1235 1.5791 37 1.8614 1.8987 0.0857 0.0373 0.4347 38 2.1869 2.1881 0.0000 0.0012 39 2.0197 2.0469 0.0284 0.0272 0.9574 40 2.0765 2.0482 -0.0284 -0.0283 0.9966 41 1.0643 1.3995 0.3405 0.3352 0.9843 42 1.9550 1.8684 0.0079 -0.0866 43 1.7110 1.7312 0.1168 0.0202 0.1730 44 2.1233 2.0948 -0.0751 -0.0285 0.3794 45 2.1270 2.1215 -0.0782 -0.0055 0.0701 46 2.0329 2.0221 -0.0857 -0.0108 0.1262 47 1.7208 1.8935 0.1746 0.1727 0.9892 48 -1.4069 -1.2440 0.1744 0.1629 0.9340 49 3.1343 -2.7348 -2.6397 -5.8691 2.2234 50 0.0066 0.4109 0.5017 0.4043 0.8058 51 -0.0122 0.0765 -0.0089 0.0887 52 -3.1399 -3.0610 3.1325 0.0789 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0077 -2.0693 -0.0469 -0.0616 1.3125 55 2.1311 2.1059 -0.0220 -0.0251 1.1437 56 -2.1311 -2.1059 0.0220 0.0251 1.1437 57 2.1444 2.1080 -0.0250 -0.0365 1.4611 58 0.0000 0.0000 0.0000 0.0000 59 2.0077 2.0693 0.0469 0.0616 1.3125 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1080 0.0250 0.0365 1.4611 62 -2.0700 -1.9006 0.1746 0.1694 0.9701 63 2.1451 2.5238 -2.6397 0.3787 -0.1435 64 0.0300 0.1262 -0.0089 0.0962 65 1.0581 1.2369 0.1744 0.1788 1.0253 66 -1.0100 -0.6219 0.5017 0.3882 0.7737 67 -3.1251 -3.0195 3.1325 0.1056 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1016 2.0503 -0.0469 -0.0512 1.0914 70 -2.0871 -2.0721 -0.0220 0.0150 -0.6820 71 2.0871 2.0721 0.0220 -0.0150 -0.6820 72 -2.0945 -2.1607 -0.0250 -0.0662 2.6536 73 0.0000 0.0000 0.0000 0.0000 74 -2.1016 -2.0503 0.0469 0.0512 1.0914 75 0.0000 0.0000 0.0000 0.0000 76 2.0945 2.1607 0.0250 0.0662 2.6536 77 2.0700 1.9006 -0.1746 -0.1694 0.9701 78 -1.0581 -1.2369 -0.1744 -0.1788 1.0253 79 -0.0300 -0.1262 0.0089 -0.0962 80 3.1251 3.0195 -3.1325 -0.1056 0.0337 81 -2.1451 -2.5238 2.6397 -0.3787 -0.1435 82 1.0100 0.6219 -0.5017 -0.3882 0.7737 83 -1.7208 -1.8935 -0.1746 -0.1727 0.9892 84 0.0122 -0.0765 0.0089 -0.0887 85 -3.1343 2.7348 2.6397 5.8691 2.2234 86 1.4069 1.2440 -0.1744 -0.1629 0.9340 87 3.1399 3.0610 -3.1325 -0.0789 0.0252 88 -0.0066 -0.4109 -0.5017 -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) 2.4755 3.3643 1.5482 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) 2.4369 1.5482 3.3643 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) 80.1853 60.9822 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5511 121.8653 112.9021 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0255 121.659 113.0489 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1906 98.0325 111.4218 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0521 112.0145 112.921 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8553 116.4751 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3674 125.2995 125.2995 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3536 118.9771 115.719 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2787 115.719 118.9771 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0163 100.0 60.9822 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.979 112.9021 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4713 113.0489 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7245 111.4218 98.0325 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1802 112.921 112.0145 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7873 106.6521 116.4751 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0163 100.0 60.9822 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1802 112.921 112.0145 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7245 111.4218 98.0325 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4713 113.0489 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.979 112.9021 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7873 106.6521 116.4751 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3674 125.2995 125.2995 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2787 115.719 118.9771 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3536 118.9771 115.719 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1853 60.9822 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0521 112.0145 112.921 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1906 98.0325 111.4218 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0255 121.659 113.0489 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5511 121.8653 112.9021 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8553 116.4751 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4894 98.5947 118.5995 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2758 -80.6077 -60.6261 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.6929 179.5813 -122.9048 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5419 0.3789 57.8697 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3819 -0.7016 -1.7187 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3833 -179.904 179.0558 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5618 -115.0322 -120.4108 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6603 122.1008 119.5818 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6603 -122.1008 -119.5818 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7779 122.867 120.0074 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5618 115.0322 120.4108 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7779 -122.867 -120.0074 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.896 -118.5995 -98.5947 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6046 122.9048 -179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2307 1.7187 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8694 60.6261 80.6077 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.63 -57.8697 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.004 -179.0558 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4756 120.4108 115.0322 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7228 -119.5818 -122.1008 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7228 119.5818 122.1008 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8016 -120.0074 -122.867 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4756 -120.4108 -115.0322 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8016 120.0074 122.867 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.896 118.5995 98.5947 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8694 -60.6261 -80.6077 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2307 -1.7187 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.004 179.0558 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6046 -122.9048 179.5813 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.63 57.8697 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4894 -98.5947 -118.5995 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3819 0.7016 1.7187 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.6929 -179.5813 122.9048 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2758 80.6077 60.6261 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3833 179.904 -179.0558 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5419 -0.3789 -57.8697 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 0.763517 2.802679 -0.075220 2 6 0 1.112585 1.460275 0.207492 3 6 0 0.963126 0.365180 -0.686998 4 6 0 -0.798641 -0.196721 0.900182 5 6 0 -0.328155 1.000763 1.505459 6 6 0 -1.026115 2.231890 1.537064 7 1 0 1.221724 3.638002 0.461007 8 1 0 1.527393 1.247017 1.194728 9 1 0 0.653839 0.968404 1.981715 10 1 0 -1.977929 2.334825 1.009214 11 1 0 -0.820385 2.986688 2.300748 12 1 0 0.275228 3.053450 -1.020661 13 1 0 1.701507 -0.441063 -0.691690 14 1 0 0.660220 0.571194 -1.717036 15 1 0 -1.823594 -0.220997 0.520638 16 1 0 -0.567708 -1.164811 1.352652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415565 0.000000 3 C 2.521015 1.421860 0.000000 4 C 3.519680 2.622640 2.436944 0.000000 5 C 2.633855 1.992887 2.622640 1.421860 0.000000 6 C 2.475489 2.633855 3.519680 2.521015 1.415565 7 H 1.093278 2.195148 3.477952 4.356586 3.232342 8 H 2.148571 1.091869 2.153353 2.753465 1.897433 9 H 2.758184 1.897433 2.753465 2.153353 1.091869 10 H 2.985031 3.310419 3.925104 2.794876 2.178930 11 H 2.861438 3.232342 4.356586 3.477952 2.195148 12 H 1.093239 2.178930 2.794876 3.925104 3.310419 13 H 3.432451 2.184134 1.093278 2.973970 3.320519 14 H 2.772319 2.167696 1.093239 3.093185 3.397923 15 H 4.023780 3.397923 3.093185 1.093239 2.167696 16 H 4.421759 3.320519 2.973970 1.093278 2.184134 6 7 8 9 10 6 C 0.000000 7 H 2.861438 0.000000 8 H 2.758184 2.519641 0.000000 9 H 2.148571 3.124388 1.208334 0.000000 10 H 1.093239 3.498082 3.674918 3.120748 0.000000 11 H 1.093278 2.824724 3.124388 2.519641 1.852807 12 H 2.985031 1.852807 3.120748 3.674918 3.116653 13 H 4.421759 4.265873 2.537420 3.198640 4.912930 14 H 4.023780 3.803217 3.112409 3.720023 4.183618 15 H 2.772319 4.916237 3.720023 3.112409 2.606675 16 H 3.432451 5.202317 3.198640 2.537420 3.788683 11 12 13 14 15 11 H 0.000000 12 H 3.498082 0.000000 13 H 5.202317 3.788683 0.000000 14 H 4.916237 2.606675 1.777718 0.000000 15 H 3.803217 4.183618 3.734234 3.435706 0.000000 16 H 4.265873 4.912930 3.138866 3.734234 1.777718 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718617 1.047427 1.237745 2 6 0 -0.373507 0.179750 0.996444 3 6 0 -0.373507 -1.224667 1.218472 4 6 0 -0.373507 -1.224667 -1.218472 5 6 0 -0.373507 0.179750 -0.996444 6 6 0 0.718617 1.047427 -1.237745 7 1 0 0.572028 2.116668 1.412362 8 1 0 -1.290354 0.624373 0.604167 9 1 0 -1.290354 0.624373 -0.604167 10 1 0 1.680911 0.639521 -1.558327 11 1 0 0.572028 2.116668 -1.412362 12 1 0 1.680911 0.639521 1.558327 13 1 0 -1.281519 -1.722260 1.569433 14 1 0 0.489317 -1.673358 1.717853 15 1 0 0.489317 -1.673358 -1.717853 16 1 0 -1.281519 -1.722260 -1.569433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2844155 3.7897511 2.3162121 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5234256397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.411384242 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 -- -11.17941 -11.17859 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10927 -1.01576 -0.92388 -0.87927 Alpha occ. eigenvalues -- -0.82565 -0.71033 -0.66474 -0.60733 -0.60328 Alpha occ. eigenvalues -- -0.56704 -0.54275 -0.53081 -0.51106 -0.48719 Alpha occ. eigenvalues -- -0.44001 -0.26578 -0.25408 Alpha virt. eigenvalues -- 0.09310 0.11016 0.23610 0.29126 0.30395 Alpha virt. eigenvalues -- 0.31685 0.34754 0.34793 0.35535 0.35719 Alpha virt. eigenvalues -- 0.36966 0.39224 0.48990 0.50361 0.54016 Alpha virt. eigenvalues -- 0.58128 0.62256 0.83010 0.86550 0.94698 Alpha virt. eigenvalues -- 0.97199 0.97884 1.02559 1.02868 1.03980 Alpha virt. eigenvalues -- 1.05831 1.05931 1.10871 1.15467 1.21391 Alpha virt. eigenvalues -- 1.21422 1.25349 1.27519 1.30767 1.30990 Alpha virt. eigenvalues -- 1.34694 1.34784 1.35599 1.36003 1.37081 Alpha virt. eigenvalues -- 1.43268 1.45618 1.59819 1.62257 1.67274 Alpha virt. eigenvalues -- 1.77104 1.82381 2.06215 2.11019 2.31740 Alpha virt. eigenvalues -- 2.95060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271440 0.495530 -0.070653 -0.003614 -0.056299 -0.005831 2 C 0.495530 5.861479 0.432490 -0.054419 -0.506541 -0.056299 3 C -0.070653 0.432490 5.249167 0.074908 -0.054419 -0.003614 4 C -0.003614 -0.054419 0.074908 5.249167 0.432490 -0.070653 5 C -0.056299 -0.506541 -0.054419 0.432490 5.861479 0.495530 6 C -0.005831 -0.056299 -0.003614 -0.070653 0.495530 5.271440 7 H 0.389422 -0.047073 0.001756 -0.000027 0.000844 -0.000662 8 H -0.045477 0.423698 -0.045113 0.003000 -0.054315 0.001734 9 H 0.001734 -0.054315 0.003000 -0.045113 0.423698 -0.045477 10 H -0.000913 0.000986 0.000133 0.000592 -0.051631 0.393132 11 H -0.000662 0.000844 -0.000027 0.001756 -0.047073 0.389422 12 H 0.393132 -0.051631 0.000592 0.000133 0.000986 -0.000913 13 H 0.002009 -0.047782 0.387872 -0.001745 0.000581 -0.000011 14 H -0.000226 -0.052824 0.391243 -0.000160 0.001132 0.000104 15 H 0.000104 0.001132 -0.000160 0.391243 -0.052824 -0.000226 16 H -0.000011 0.000581 -0.001745 0.387872 -0.047782 0.002009 7 8 9 10 11 12 1 C 0.389422 -0.045477 0.001734 -0.000913 -0.000662 0.393132 2 C -0.047073 0.423698 -0.054315 0.000986 0.000844 -0.051631 3 C 0.001756 -0.045113 0.003000 0.000133 -0.000027 0.000592 4 C -0.000027 0.003000 -0.045113 0.000592 0.001756 0.000133 5 C 0.000844 -0.054315 0.423698 -0.051631 -0.047073 0.000986 6 C -0.000662 0.001734 -0.045477 0.393132 0.389422 -0.000913 7 H 0.463185 -0.000760 0.000117 0.000005 -0.000069 -0.022384 8 H -0.000760 0.505310 -0.030543 -0.000097 0.000117 0.001980 9 H 0.000117 -0.030543 0.505310 0.001980 -0.000760 -0.000097 10 H 0.000005 -0.000097 0.001980 0.466334 -0.022384 -0.000165 11 H -0.000069 0.000117 -0.000760 -0.022384 0.463185 0.000005 12 H -0.022384 0.001980 -0.000097 -0.000165 0.000005 0.466334 13 H -0.000049 -0.002142 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002256 -0.000117 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000117 0.002256 0.001587 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002142 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002009 -0.000226 0.000104 -0.000011 2 C -0.047782 -0.052824 0.001132 0.000581 3 C 0.387872 0.391243 -0.000160 -0.001745 4 C -0.001745 -0.000160 0.391243 0.387872 5 C 0.000581 0.001132 -0.052824 -0.047782 6 C -0.000011 0.000104 -0.000226 0.002009 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002142 0.002256 -0.000117 0.000156 9 H 0.000156 -0.000117 0.002256 -0.002142 10 H 0.000001 -0.000015 0.001587 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001587 -0.000015 0.000001 13 H 0.482626 -0.032475 0.000011 -0.000108 14 H -0.032475 0.486132 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486132 -0.032475 16 H -0.000108 0.000011 -0.032475 0.482626 Mulliken charges: 1 1 C -0.369684 2 C -0.345855 3 C -0.365433 4 C -0.365433 5 C -0.345855 6 C -0.369684 7 H 0.215666 8 H 0.240314 9 H 0.240314 10 H 0.210464 11 H 0.215666 12 H 0.210464 13 H 0.211067 14 H 0.203461 15 H 0.203461 16 H 0.211067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056446 2 C -0.105542 3 C 0.049096 4 C 0.049096 5 C -0.105542 6 C 0.056446 Electronic spatial extent (au): = 605.1261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1819 Y= 0.4972 Z= 0.0000 Tot= 0.5294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7780 YY= -37.4059 ZZ= -42.7621 XY= 0.2096 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2040 YY= 1.5761 ZZ= -3.7801 XY= 0.2096 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2792 YYY= 6.6043 ZZZ= 0.0000 XYY= -0.6085 XXY= -1.1449 XXZ= 0.0000 XZZ= 4.6349 YZZ= -5.6245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2636 YYYY= -291.7059 ZZZZ= -427.0118 XXXY= -48.7058 XXXZ= 0.0000 YYYX= -46.4776 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1353 XXZZ= -82.8194 YYZZ= -100.7373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3482 N-N= 2.265234256397D+02 E-N=-9.906916495393D+02 KE= 2.308282931739D+02 Symmetry A' KE= 1.149078157994D+02 Symmetry A" KE= 1.159204773745D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025432586 -0.048010919 -0.008239699 2 6 0.103179029 0.065587232 -0.114079672 3 6 0.008143394 0.025768481 0.004984894 4 6 -0.004265355 0.021810814 0.016163965 5 6 -0.133967656 -0.010048725 0.099566354 6 6 0.007095034 -0.053859529 0.008280647 7 1 -0.013965801 -0.014271685 0.002654218 8 1 0.043784607 0.019768298 -0.061559534 9 1 -0.066544116 -0.015420127 0.037835881 10 1 0.013405948 -0.002896161 0.004904423 11 1 0.007889937 -0.007300979 -0.017035670 12 1 0.004976921 -0.005584528 0.012498153 13 1 -0.016585502 0.002002272 0.017625460 14 1 -0.009722943 0.001064667 0.015267046 15 1 0.014462395 0.008778379 -0.006521583 16 1 0.016681522 0.012612512 -0.012344883 ------------------------------------------------------------------- Cartesian Forces: Max 0.133967656 RMS 0.040502358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112834782 RMS 0.036733194 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 0.03172 Eigenvalues --- 0.03227 0.03673 0.03856 0.04860 0.04875 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08235 0.08392 0.08835 Eigenvalues --- 0.08842 0.10063 0.10231 0.12577 0.15996 Eigenvalues --- 0.16000 0.17477 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38111 0.40748 Eigenvalues --- 0.41721 0.428861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23034 0.22309 0.22216 0.22216 0.22134 D11 D12 D27 D23 D28 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 0.05476 -0.05476 0.01907 0.05096 2 R2 -0.58250 0.58250 0.00000 0.01764 3 R3 0.00413 -0.00413 0.03454 0.01841 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05476 0.05476 -0.06981 0.03172 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58250 -0.58250 0.00000 0.03673 8 R8 -0.00413 0.00413 0.07077 0.03856 9 R9 -0.00303 0.00303 0.00211 0.04860 10 R10 -0.05476 0.05476 0.00000 0.04875 11 R11 -0.00303 0.00303 0.00000 0.05069 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05476 -0.05476 -0.00612 0.05180 14 R14 0.00000 0.00000 -0.00149 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00413 -0.00413 -0.01036 0.07466 17 A1 0.11365 -0.11365 -0.01313 0.07727 18 A2 -0.01402 0.01402 0.00000 0.08235 19 A3 -0.01326 0.01326 0.00079 0.08392 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00572 0.00572 0.00070 0.08842 22 A6 -0.01876 0.01876 0.00000 0.10063 23 A7 0.00038 -0.00038 -0.08353 0.10231 24 A8 -0.00979 0.00979 0.00000 0.12577 25 A9 0.00942 -0.00942 0.00088 0.15996 26 A10 -0.11335 0.11335 0.00000 0.16000 27 A11 0.03652 -0.03652 0.00000 0.17477 28 A12 0.03440 -0.03440 0.06568 0.21943 29 A13 -0.03827 0.03827 -0.00165 0.34434 30 A14 0.00307 -0.00307 -0.01192 0.34437 31 A15 0.03172 -0.03172 -0.00718 0.34437 32 A16 -0.11335 0.11335 -0.00232 0.34437 33 A17 0.00307 -0.00307 -0.00100 0.34440 34 A18 -0.03827 0.03827 0.00000 0.34441 35 A19 0.03440 -0.03440 -0.01290 0.34441 36 A20 0.03652 -0.03652 0.00000 0.34441 37 A21 0.03172 -0.03172 -0.02042 0.34598 38 A22 0.00038 -0.00038 -0.02242 0.34598 39 A23 0.00942 -0.00942 0.00000 0.38111 40 A24 -0.00979 0.00979 0.00000 0.40748 41 A25 0.11365 -0.11365 -0.01923 0.41721 42 A26 -0.00572 0.00572 -0.07242 0.42886 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01326 0.01326 0.000001000.00000 45 A29 -0.01402 0.01402 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 0.05544 -0.05544 0.000001000.00000 48 D2 0.05512 -0.05512 0.000001000.00000 49 D3 0.16694 -0.16694 0.000001000.00000 50 D4 0.16662 -0.16662 0.000001000.00000 51 D5 -0.00117 0.00117 0.000001000.00000 52 D6 -0.00149 0.00149 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01528 0.01528 0.000001000.00000 55 D9 -0.00825 0.00825 0.000001000.00000 56 D10 0.00825 -0.00825 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01528 -0.01528 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05563 -0.05563 0.000001000.00000 63 D17 0.16248 -0.16248 0.000001000.00000 64 D18 0.00256 -0.00256 0.000001000.00000 65 D19 0.05591 -0.05591 0.000001000.00000 66 D20 0.16276 -0.16276 0.000001000.00000 67 D21 0.00283 -0.00283 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01722 0.01722 0.000001000.00000 70 D24 -0.00436 0.00436 0.000001000.00000 71 D25 0.00436 -0.00436 0.000001000.00000 72 D26 -0.01287 0.01287 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01722 -0.01722 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01287 -0.01287 0.000001000.00000 77 D31 -0.05563 0.05563 0.000001000.00000 78 D32 -0.05591 0.05591 0.000001000.00000 79 D33 -0.00256 0.00256 0.000001000.00000 80 D34 -0.00283 0.00283 0.000001000.00000 81 D35 -0.16248 0.16248 0.000001000.00000 82 D36 -0.16276 0.16276 0.000001000.00000 83 D37 -0.05544 0.05544 0.000001000.00000 84 D38 0.00117 -0.00117 0.000001000.00000 85 D39 -0.16694 0.16694 0.000001000.00000 86 D40 -0.05512 0.05512 0.000001000.00000 87 D41 0.00149 -0.00149 0.000001000.00000 88 D42 -0.16662 0.16662 0.000001000.00000 RFO step: Lambda0=5.730772396D-02 Lambda=-1.26699383D-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)= 0.03524085 RMS(Int)= 0.00317761 Iteration 2 RMS(Cart)= 0.00446105 RMS(Int)= 0.00025468 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025467 ClnCor: largest displacement from symmetrization is 8.68D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67503 -0.08903 0.00000 0.00964 0.00965 2.68468 R2 4.67800 0.11283 0.00000 -0.16181 -0.16189 4.51611 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 2.68693 -0.05788 0.00000 -0.02456 -0.02457 2.66235 R6 2.06333 -0.04289 0.00000 -0.00511 -0.00511 2.05823 R7 4.60516 0.08807 0.00000 0.23022 0.23030 4.83546 R8 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R10 2.68693 -0.05788 0.00000 -0.02456 -0.02457 2.66235 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R12 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R13 2.67503 -0.08903 0.00000 0.00964 0.00965 2.68468 R14 2.06333 -0.04289 0.00000 -0.00511 -0.00511 2.05823 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 1.39950 0.04230 0.00000 0.04987 0.04976 1.44926 A2 2.12147 -0.00341 0.00000 -0.00581 -0.00695 2.11452 A3 2.09484 -0.00629 0.00000 -0.00563 -0.00583 2.08901 A4 1.73120 0.01527 0.00000 0.01577 0.01611 1.74731 A5 1.86841 -0.05301 0.00000 -0.01401 -0.01402 1.85439 A6 2.02206 0.00758 0.00000 -0.00530 -0.00557 2.01649 A7 2.18807 0.06038 0.00000 0.00842 0.00843 2.19651 A8 2.04821 -0.03098 0.00000 -0.00765 -0.00766 2.04054 A9 2.04690 -0.02949 0.00000 -0.00080 -0.00081 2.04608 A10 1.41400 0.04899 0.00000 -0.02639 -0.02646 1.38754 A11 2.09403 -0.00989 0.00000 0.01055 0.01009 2.10412 A12 2.06771 -0.01341 0.00000 0.00889 0.00841 2.07613 A13 1.89760 0.01092 0.00000 -0.01071 -0.01060 1.88700 A14 2.04518 -0.05667 0.00000 -0.01215 -0.01200 2.03318 A15 1.89870 0.01841 0.00000 0.01418 0.01384 1.91254 A16 1.41400 0.04899 0.00000 -0.02639 -0.02646 1.38754 A17 2.04518 -0.05667 0.00000 -0.01215 -0.01200 2.03318 A18 1.89760 0.01092 0.00000 -0.01071 -0.01060 1.88700 A19 2.06771 -0.01341 0.00000 0.00889 0.00841 2.07613 A20 2.09403 -0.00989 0.00000 0.01055 0.01009 2.10412 A21 1.89870 0.01841 0.00000 0.01418 0.01384 1.91254 A22 2.18807 0.06038 0.00000 0.00842 0.00843 2.19651 A23 2.04690 -0.02949 0.00000 -0.00080 -0.00081 2.04608 A24 2.04821 -0.03098 0.00000 -0.00765 -0.00766 2.04054 A25 1.39950 0.04230 0.00000 0.04987 0.04976 1.44926 A26 1.86841 -0.05301 0.00000 -0.01401 -0.01402 1.85439 A27 1.73120 0.01527 0.00000 0.01577 0.01611 1.74731 A28 2.09484 -0.00629 0.00000 -0.00563 -0.00583 2.08901 A29 2.12147 -0.00341 0.00000 -0.00581 -0.00695 2.11452 A30 2.02206 0.00758 0.00000 -0.00530 -0.00557 2.01649 D1 1.89350 -0.07225 0.00000 -0.00246 -0.00251 1.89099 D2 -1.24400 -0.04830 0.00000 0.00456 0.00452 -1.23948 D3 -2.73481 -0.02838 0.00000 0.04686 0.04668 -2.68812 D4 0.41088 -0.00442 0.00000 0.05388 0.05371 0.46459 D5 0.07648 -0.03458 0.00000 -0.01401 -0.01397 0.06250 D6 -3.06102 -0.01063 0.00000 -0.00699 -0.00695 -3.06796 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06929 -0.00580 0.00000 -0.00724 -0.00692 -2.07622 D9 2.10592 -0.00146 0.00000 -0.00331 -0.00271 2.10320 D10 -2.10592 0.00146 0.00000 0.00331 0.00271 -2.10320 D11 2.10797 -0.00433 0.00000 -0.00393 -0.00421 2.10376 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06929 0.00580 0.00000 0.00724 0.00692 2.07622 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10797 0.00433 0.00000 0.00393 0.00421 -2.10376 D16 -1.90059 0.06933 0.00000 0.03980 0.03971 -1.86089 D17 2.52383 0.02961 0.00000 0.06675 0.06689 2.59072 D18 0.12620 0.02925 0.00000 0.01284 0.01269 0.13889 D19 1.23690 0.04539 0.00000 0.03277 0.03265 1.26955 D20 -0.62186 0.00567 0.00000 0.05971 0.05983 -0.56203 D21 -3.01949 0.00531 0.00000 0.00580 0.00563 -3.01386 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05034 0.00417 0.00000 -0.00416 -0.00410 2.04624 D24 -2.07210 -0.00431 0.00000 -0.00317 -0.00322 -2.07532 D25 2.07210 0.00431 0.00000 0.00317 0.00322 2.07532 D26 -2.16075 0.00848 0.00000 -0.00100 -0.00088 -2.16163 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05034 -0.00417 0.00000 0.00416 0.00410 -2.04624 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16075 -0.00848 0.00000 0.00100 0.00088 2.16163 D31 1.90059 -0.06933 0.00000 -0.03980 -0.03971 1.86089 D32 -1.23690 -0.04539 0.00000 -0.03277 -0.03265 -1.26955 D33 -0.12620 -0.02925 0.00000 -0.01284 -0.01269 -0.13889 D34 3.01949 -0.00531 0.00000 -0.00580 -0.00563 3.01386 D35 -2.52383 -0.02961 0.00000 -0.06675 -0.06689 -2.59072 D36 0.62186 -0.00567 0.00000 -0.05971 -0.05983 0.56203 D37 -1.89350 0.07225 0.00000 0.00246 0.00251 -1.89099 D38 -0.07648 0.03458 0.00000 0.01401 0.01397 -0.06250 D39 2.73481 0.02838 0.00000 -0.04686 -0.04668 2.68812 D40 1.24400 0.04830 0.00000 -0.00456 -0.00452 1.23948 D41 3.06102 0.01063 0.00000 0.00699 0.00695 3.06796 D42 -0.41088 0.00442 0.00000 -0.05388 -0.05371 -0.46459 Item Value Threshold Converged? Maximum Force 0.112835 0.000450 NO RMS Force 0.036733 0.000300 NO Maximum Displacement 0.093462 0.001800 NO RMS Displacement 0.038415 0.001200 NO Predicted change in Energy=-1.889878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727934 2.796671 -0.051078 2 6 0 1.132170 1.455757 0.187362 3 6 0 1.012208 0.384150 -0.719360 4 6 0 -0.837663 -0.205851 0.947193 5 6 0 -0.346492 0.984150 1.519492 6 6 0 -0.999766 2.245636 1.505412 7 1 0 1.199912 3.631347 0.473611 8 1 0 1.564336 1.237167 1.162932 9 1 0 0.625507 0.937735 2.008725 10 1 0 -1.944072 2.360259 0.967326 11 1 0 -0.805310 2.991798 2.280120 12 1 0 0.225770 3.052312 -0.987489 13 1 0 1.741722 -0.428058 -0.718378 14 1 0 0.696762 0.591472 -1.744007 15 1 0 -1.857408 -0.223160 0.557050 16 1 0 -0.598998 -1.174611 1.390382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420673 0.000000 3 C 2.519459 1.408857 0.000000 4 C 3.530267 2.686732 2.558813 0.000000 5 C 2.627987 2.045342 2.686732 1.408857 0.000000 6 C 2.389823 2.627987 3.530267 2.519459 1.420673 7 H 1.093044 2.195386 3.464492 4.370365 3.239273 8 H 2.146029 1.089168 2.139043 2.810417 1.960209 9 H 2.776495 1.960209 2.810417 2.139043 1.089168 10 H 2.892615 3.299959 3.935671 2.794542 2.179638 11 H 2.797034 3.239273 4.370365 3.464492 2.195386 12 H 1.092880 2.179638 2.794542 3.935671 3.299959 13 H 3.445567 2.177310 1.091729 3.078430 3.370910 14 H 2.780268 2.160268 1.091966 3.198866 3.448624 15 H 4.021591 3.448624 3.198866 1.091966 2.160268 16 H 4.428277 3.370910 3.078430 1.091729 2.177310 6 7 8 9 10 6 C 0.000000 7 H 2.797034 0.000000 8 H 2.776495 2.517950 0.000000 9 H 2.146029 3.153104 1.298624 0.000000 10 H 1.092880 3.426961 3.688973 3.116219 0.000000 11 H 1.093044 2.773701 3.153104 2.517950 1.849067 12 H 2.892615 1.849067 3.116219 3.688973 3.001409 13 H 4.428277 4.265345 2.518683 3.247833 4.919490 14 H 4.021591 3.796292 3.101597 3.769347 4.177792 15 H 2.780268 4.920507 3.769347 3.101597 2.617229 16 H 3.445567 5.212848 3.247833 2.518683 3.805720 11 12 13 14 15 11 H 0.000000 12 H 3.426961 0.000000 13 H 5.212848 3.805720 0.000000 14 H 4.920507 2.617229 1.784179 0.000000 15 H 3.796292 4.177792 3.823929 3.533026 0.000000 16 H 4.265345 4.919490 3.237774 3.823929 1.784179 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725919 1.047909 1.194911 2 6 0 -0.377489 0.169767 1.022671 3 6 0 -0.377489 -1.215500 1.279407 4 6 0 -0.377489 -1.215500 -1.279407 5 6 0 -0.377489 0.169767 -1.022671 6 6 0 0.725919 1.047909 -1.194911 7 1 0 0.575981 2.113472 1.386850 8 1 0 -1.302323 0.607456 0.649312 9 1 0 -1.302323 0.607456 -0.649312 10 1 0 1.695088 0.645928 -1.500704 11 1 0 0.575981 2.113472 -1.386850 12 1 0 1.695088 0.645928 1.500704 13 1 0 -1.285814 -1.717069 1.618887 14 1 0 0.491421 -1.662841 1.766513 15 1 0 0.491421 -1.662841 -1.766513 16 1 0 -1.285814 -1.717069 -1.618887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2903980 3.7138746 2.2899103 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7658027845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000673 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.438183081 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007330913 -0.028266451 0.006600438 2 6 0.093636290 0.019373284 -0.110256900 3 6 0.030495839 0.050627318 0.002460328 4 6 -0.015942615 0.035816160 0.044296844 5 6 -0.114528503 -0.047019141 0.077279269 6 6 0.015971279 -0.020834411 -0.014392563 7 1 -0.010126910 -0.014623179 0.000354232 8 1 0.033733090 0.016595061 -0.049702670 9 1 -0.053865361 -0.011343734 0.029214987 10 1 0.012565279 -0.003510688 0.006043311 11 1 0.005667365 -0.009585727 -0.013874868 12 1 0.006292361 -0.005511383 0.011694598 13 1 -0.018915089 -0.000855729 0.018247173 14 1 -0.009605570 0.000353318 0.014134964 15 1 0.013628148 0.007763518 -0.006796350 16 1 0.018325309 0.011021786 -0.015302793 ------------------------------------------------------------------- Cartesian Forces: Max 0.114528503 RMS 0.035989421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091559268 RMS 0.030702087 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 --- -0.15718 0.00718 0.01775 0.01841 0.01973 Eigenvalues --- 0.03208 0.03439 0.03797 0.04751 0.04765 Eigenvalues --- 0.05226 0.05277 0.05595 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08112 0.08258 0.08665 Eigenvalues --- 0.08724 0.10089 0.11349 0.12454 0.15980 Eigenvalues --- 0.15999 0.17539 0.21958 0.34401 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37540 0.38213 Eigenvalues --- 0.40723 0.428181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D4 D39 1 0.57711 -0.57520 0.17154 -0.17154 0.17137 D3 D35 D17 D36 D20 1 -0.17137 0.16873 -0.16873 0.16846 -0.16846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05453 -0.05453 -0.02185 -0.15718 2 R2 -0.57711 0.57711 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01775 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05422 0.05422 0.00622 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57520 -0.57520 -0.01404 0.03439 8 R8 -0.00402 0.00402 0.00000 0.03797 9 R9 -0.00295 0.00295 0.00998 0.04751 10 R10 -0.05422 0.05422 0.00000 0.04765 11 R11 -0.00295 0.00295 0.03732 0.05226 12 R12 -0.00402 0.00402 0.00000 0.05277 13 R13 0.05453 -0.05453 0.04863 0.05595 14 R14 0.00014 -0.00014 0.00658 0.06013 15 R15 0.00303 -0.00303 -0.00247 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11182 -0.11182 -0.00427 0.07822 18 A2 -0.02002 0.02002 0.00000 0.08112 19 A3 -0.01579 0.01579 -0.00340 0.08258 20 A4 0.04191 -0.04191 0.00222 0.08665 21 A5 0.00146 -0.00146 0.00000 0.08724 22 A6 -0.02313 0.02313 0.00000 0.10089 23 A7 -0.00033 0.00033 -0.08585 0.11349 24 A8 -0.00932 0.00932 0.00000 0.12454 25 A9 0.00964 -0.00964 0.00014 0.15980 26 A10 -0.11256 0.11256 0.00000 0.15999 27 A11 0.03384 -0.03384 0.00000 0.17539 28 A12 0.03244 -0.03244 0.05674 0.21958 29 A13 -0.04303 0.04303 -0.00980 0.34401 30 A14 -0.00244 0.00244 0.00018 0.34434 31 A15 0.03511 -0.03511 0.00000 0.34437 32 A16 -0.11256 0.11256 0.00000 0.34437 33 A17 -0.00244 0.00244 -0.00067 0.34439 34 A18 -0.04303 0.04303 -0.00255 0.34441 35 A19 0.03244 -0.03244 0.00000 0.34441 36 A20 0.03384 -0.03384 0.00000 0.34441 37 A21 0.03511 -0.03511 -0.02922 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00964 -0.00964 -0.01990 0.37540 40 A24 -0.00932 0.00932 0.00000 0.38213 41 A25 0.11182 -0.11182 0.00000 0.40723 42 A26 0.00146 -0.00146 -0.06707 0.42818 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01579 0.01579 0.000001000.00000 45 A29 -0.02002 0.02002 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05515 -0.05515 0.000001000.00000 48 D2 0.05532 -0.05532 0.000001000.00000 49 D3 0.17137 -0.17137 0.000001000.00000 50 D4 0.17154 -0.17154 0.000001000.00000 51 D5 -0.00848 0.00848 0.000001000.00000 52 D6 -0.00831 0.00831 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01327 0.01327 0.000001000.00000 55 D9 -0.00678 0.00678 0.000001000.00000 56 D10 0.00678 -0.00678 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01327 -0.01327 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00649 -0.00649 0.000001000.00000 62 D16 0.05437 -0.05437 0.000001000.00000 63 D17 0.16873 -0.16873 0.000001000.00000 64 D18 -0.00576 0.00576 0.000001000.00000 65 D19 0.05409 -0.05409 0.000001000.00000 66 D20 0.16846 -0.16846 0.000001000.00000 67 D21 -0.00603 0.00603 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01620 0.01620 0.000001000.00000 70 D24 -0.00641 0.00641 0.000001000.00000 71 D25 0.00641 -0.00641 0.000001000.00000 72 D26 -0.00979 0.00979 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01620 -0.01620 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00979 -0.00979 0.000001000.00000 77 D31 -0.05437 0.05437 0.000001000.00000 78 D32 -0.05409 0.05409 0.000001000.00000 79 D33 0.00576 -0.00576 0.000001000.00000 80 D34 0.00603 -0.00603 0.000001000.00000 81 D35 -0.16873 0.16873 0.000001000.00000 82 D36 -0.16846 0.16846 0.000001000.00000 83 D37 -0.05515 0.05515 0.000001000.00000 84 D38 0.00848 -0.00848 0.000001000.00000 85 D39 -0.17137 0.17137 0.000001000.00000 86 D40 -0.05532 0.05532 0.000001000.00000 87 D41 0.00831 -0.00831 0.000001000.00000 88 D42 -0.17154 0.17154 0.000001000.00000 RFO step: Lambda0=2.981874578D-03 Lambda=-8.82920253D-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)= 0.07126156 RMS(Int)= 0.00248265 Iteration 2 RMS(Cart)= 0.00323740 RMS(Int)= 0.00048777 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00048773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048773 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68468 -0.05436 0.00000 -0.03245 -0.03245 2.65223 R2 4.51611 0.07191 0.00000 0.20525 0.20525 4.72136 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 2.66235 -0.07740 0.00000 -0.04138 -0.04138 2.62097 R6 2.05823 -0.03446 0.00000 -0.02209 -0.02209 2.03614 R7 4.83546 0.09156 0.00000 0.09989 0.09989 4.93534 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R10 2.66235 -0.07740 0.00000 -0.04138 -0.04138 2.62097 R11 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68468 -0.05436 0.00000 -0.03245 -0.03245 2.65223 R14 2.05823 -0.03446 0.00000 -0.02209 -0.02209 2.03614 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 1.44926 0.03984 0.00000 0.04333 0.04240 1.49166 A2 2.11452 -0.00474 0.00000 -0.00397 -0.00441 2.11011 A3 2.08901 -0.00598 0.00000 -0.00605 -0.00527 2.08374 A4 1.74731 0.01123 0.00000 0.00956 0.01006 1.75738 A5 1.85439 -0.04367 0.00000 -0.05116 -0.05099 1.80340 A6 2.01649 0.00723 0.00000 0.00865 0.00843 2.02492 A7 2.19651 0.04573 0.00000 0.03240 0.03245 2.22895 A8 2.04054 -0.02187 0.00000 -0.01363 -0.01395 2.02660 A9 2.04608 -0.02406 0.00000 -0.01911 -0.01942 2.02666 A10 1.38754 0.03393 0.00000 0.06285 0.06214 1.44969 A11 2.10412 -0.00571 0.00000 -0.00962 -0.01056 2.09356 A12 2.07613 -0.00887 0.00000 -0.01292 -0.01142 2.06470 A13 1.88700 0.00876 0.00000 0.01285 0.01332 1.90031 A14 2.03318 -0.04734 0.00000 -0.06390 -0.06392 1.96926 A15 1.91254 0.01559 0.00000 0.01331 0.01287 1.92541 A16 1.38754 0.03393 0.00000 0.06285 0.06214 1.44969 A17 2.03318 -0.04734 0.00000 -0.06390 -0.06392 1.96926 A18 1.88700 0.00876 0.00000 0.01285 0.01332 1.90031 A19 2.07613 -0.00887 0.00000 -0.01292 -0.01142 2.06470 A20 2.10412 -0.00571 0.00000 -0.00962 -0.01056 2.09356 A21 1.91254 0.01559 0.00000 0.01331 0.01287 1.92541 A22 2.19651 0.04573 0.00000 0.03240 0.03245 2.22895 A23 2.04608 -0.02406 0.00000 -0.01911 -0.01942 2.02666 A24 2.04054 -0.02187 0.00000 -0.01363 -0.01395 2.02660 A25 1.44926 0.03984 0.00000 0.04333 0.04240 1.49166 A26 1.85439 -0.04367 0.00000 -0.05116 -0.05099 1.80340 A27 1.74731 0.01123 0.00000 0.00956 0.01006 1.75738 A28 2.08901 -0.00598 0.00000 -0.00605 -0.00527 2.08374 A29 2.11452 -0.00474 0.00000 -0.00397 -0.00441 2.11011 A30 2.01649 0.00723 0.00000 0.00865 0.00843 2.02492 D1 1.89099 -0.05879 0.00000 -0.10373 -0.10401 1.78698 D2 -1.23948 -0.03695 0.00000 -0.06551 -0.06552 -1.30500 D3 -2.68812 -0.02181 0.00000 -0.06667 -0.06706 -2.75519 D4 0.46459 0.00003 0.00000 -0.02845 -0.02857 0.43602 D5 0.06250 -0.03057 0.00000 -0.06883 -0.06888 -0.00637 D6 -3.06796 -0.00873 0.00000 -0.03061 -0.03039 -3.09835 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07622 -0.00340 0.00000 -0.00409 -0.00338 -2.07959 D9 2.10320 0.00015 0.00000 0.00147 0.00195 2.10515 D10 -2.10320 -0.00015 0.00000 -0.00147 -0.00195 -2.10515 D11 2.10376 -0.00355 0.00000 -0.00556 -0.00532 2.09844 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07622 0.00340 0.00000 0.00409 0.00338 2.07959 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10376 0.00355 0.00000 0.00556 0.00532 -2.09844 D16 -1.86089 0.06054 0.00000 0.09393 0.09408 -1.76681 D17 2.59072 0.03111 0.00000 0.04337 0.04378 2.63450 D18 0.13889 0.02371 0.00000 0.05311 0.05315 0.19205 D19 1.26955 0.03865 0.00000 0.05564 0.05562 1.32517 D20 -0.56203 0.00923 0.00000 0.00508 0.00532 -0.55671 D21 -3.01386 0.00182 0.00000 0.01482 0.01469 -2.99916 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04624 0.00358 0.00000 0.01171 0.01037 2.05660 D24 -2.07532 -0.00292 0.00000 -0.00654 -0.00750 -2.08282 D25 2.07532 0.00292 0.00000 0.00654 0.00750 2.08282 D26 -2.16163 0.00650 0.00000 0.01824 0.01786 -2.14376 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04624 -0.00358 0.00000 -0.01171 -0.01037 -2.05660 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16163 -0.00650 0.00000 -0.01824 -0.01786 2.14376 D31 1.86089 -0.06054 0.00000 -0.09393 -0.09408 1.76681 D32 -1.26955 -0.03865 0.00000 -0.05564 -0.05562 -1.32517 D33 -0.13889 -0.02371 0.00000 -0.05311 -0.05315 -0.19205 D34 3.01386 -0.00182 0.00000 -0.01482 -0.01469 2.99916 D35 -2.59072 -0.03111 0.00000 -0.04337 -0.04378 -2.63450 D36 0.56203 -0.00923 0.00000 -0.00508 -0.00532 0.55671 D37 -1.89099 0.05879 0.00000 0.10373 0.10401 -1.78698 D38 -0.06250 0.03057 0.00000 0.06883 0.06888 0.00637 D39 2.68812 0.02181 0.00000 0.06667 0.06706 2.75519 D40 1.23948 0.03695 0.00000 0.06551 0.06552 1.30500 D41 3.06796 0.00873 0.00000 0.03061 0.03039 3.09835 D42 -0.46459 -0.00003 0.00000 0.02845 0.02857 -0.43602 Item Value Threshold Converged? Maximum Force 0.091559 0.000450 NO RMS Force 0.030702 0.000300 NO Maximum Displacement 0.285400 0.001800 NO RMS Displacement 0.072324 0.001200 NO Predicted change in Energy=-1.021281D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771190 2.802398 -0.084420 2 6 0 1.213975 1.484992 0.111024 3 6 0 1.035469 0.396471 -0.729757 4 6 0 -0.852615 -0.205717 0.971223 5 6 0 -0.431831 0.960076 1.593735 6 6 0 -1.035033 2.226319 1.542811 7 1 0 1.247915 3.633765 0.429364 8 1 0 1.715363 1.286625 1.043878 9 1 0 0.490066 0.895827 2.147752 10 1 0 -1.946108 2.360678 0.964044 11 1 0 -0.849957 2.964666 2.319342 12 1 0 0.222631 3.052379 -0.989778 13 1 0 1.768515 -0.407060 -0.740959 14 1 0 0.657118 0.576933 -1.734285 15 1 0 -1.841609 -0.220016 0.516825 16 1 0 -0.628476 -1.171561 1.418496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403502 0.000000 3 C 2.504953 1.386958 0.000000 4 C 3.577693 2.805215 2.611671 0.000000 5 C 2.767240 2.276542 2.805215 1.386958 0.000000 6 C 2.498438 2.767240 3.577693 2.504953 1.403502 7 H 1.087387 2.172491 3.445107 4.409927 3.365400 8 H 2.112366 1.077477 2.097716 2.971006 2.240406 9 H 2.949007 2.240406 2.971006 2.097716 1.077477 10 H 2.945862 3.388302 3.951819 2.789653 2.156671 11 H 2.903880 3.365400 4.409927 3.445107 2.172491 12 H 1.087695 2.156671 2.789653 3.951819 3.388302 13 H 3.424372 2.147848 1.087725 3.137265 3.487317 14 H 2.772681 2.130687 1.088482 3.195560 3.522545 15 H 4.040198 3.522545 3.195560 1.088482 2.130687 16 H 4.473273 3.487317 3.137265 1.087725 2.147848 6 7 8 9 10 6 C 0.000000 7 H 2.903880 0.000000 8 H 2.949007 2.470870 0.000000 9 H 2.112366 3.320165 1.694879 0.000000 10 H 1.087695 3.479715 3.816587 3.079269 0.000000 11 H 1.087387 2.901857 3.320165 2.470870 1.844771 12 H 2.945862 1.844771 3.079269 3.816587 2.999883 13 H 4.473273 4.238979 2.461106 3.417104 4.936176 14 H 4.040198 3.791390 3.056425 3.898693 4.152049 15 H 2.772681 4.940084 3.898693 3.056425 2.621241 16 H 3.424372 5.252654 3.417104 2.461106 3.797287 11 12 13 14 15 11 H 0.000000 12 H 3.479715 0.000000 13 H 5.252654 3.797287 0.000000 14 H 4.940084 2.621241 1.786097 0.000000 15 H 3.791390 4.152049 3.827533 3.456336 0.000000 16 H 4.238979 4.936176 3.315611 3.827533 1.786097 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715510 1.045984 1.249219 2 6 0 -0.373567 0.167679 1.138271 3 6 0 -0.373567 -1.209120 1.305835 4 6 0 -0.373567 -1.209120 -1.305835 5 6 0 -0.373567 0.167679 -1.138271 6 6 0 0.715510 1.045984 -1.249219 7 1 0 0.561838 2.103391 1.450929 8 1 0 -1.311976 0.610131 0.847439 9 1 0 -1.311976 0.610131 -0.847439 10 1 0 1.697100 0.650133 -1.499942 11 1 0 0.561838 2.103391 -1.450929 12 1 0 1.697100 0.650133 1.499942 13 1 0 -1.270782 -1.713369 1.657805 14 1 0 0.513568 -1.677541 1.728168 15 1 0 0.513568 -1.677541 -1.728168 16 1 0 -1.270782 -1.713369 -1.657805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264627 3.4177875 2.1834183 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9144770889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002031 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509900661 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008317741 -0.026810187 0.003890592 2 6 0.047454857 0.019958604 -0.052959283 3 6 0.014587167 0.029796987 -0.007606977 4 6 -0.017758016 0.019480761 0.021532878 5 6 -0.058674903 -0.013890598 0.042653277 6 6 0.012978605 -0.020017896 -0.015295337 7 1 -0.009907366 -0.011041775 0.002221581 8 1 0.013701096 0.006293981 -0.015402831 9 1 -0.017223693 -0.003569222 0.012457386 10 1 0.008582056 -0.001254512 0.005029150 11 1 0.006221920 -0.005897475 -0.012309331 12 1 0.004765537 -0.002471759 0.008467462 13 1 -0.016324684 -0.002190876 0.016673160 14 1 -0.008945816 -0.001729971 0.011371149 15 1 0.011690118 0.004851688 -0.007219814 16 1 0.017170864 0.008492249 -0.013503060 ------------------------------------------------------------------- Cartesian Forces: Max 0.058674903 RMS 0.019330825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037320536 RMS 0.013795387 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 --- -0.18114 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02501 0.03147 0.04191 0.04781 0.05185 Eigenvalues --- 0.05479 0.05587 0.05939 0.06793 0.07367 Eigenvalues --- 0.07710 0.07937 0.07945 0.08261 0.08316 Eigenvalues --- 0.08407 0.10195 0.12184 0.15349 0.15971 Eigenvalues --- 0.15982 0.17762 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36933 0.38495 0.39959 Eigenvalues --- 0.40872 0.529421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.58068 -0.57719 0.17002 -0.17002 0.16957 D4 D35 D17 D36 D20 1 -0.16957 0.16579 -0.16579 0.16579 -0.16579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05473 -0.05473 -0.01048 -0.18114 2 R2 -0.58068 0.58068 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 -0.05402 0.05402 0.00124 0.02000 6 R6 0.00025 -0.00025 -0.02016 0.02501 7 R7 0.57719 -0.57719 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 -0.05402 0.05402 0.00000 0.05185 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 0.00337 0.05587 13 R13 0.05473 -0.05473 0.00229 0.05939 14 R14 0.00025 -0.00025 0.00160 0.06793 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 -0.00372 0.07710 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.02319 0.02319 0.00075 0.07945 19 A3 -0.01375 0.01375 0.00403 0.08261 20 A4 0.04219 -0.04219 0.00000 0.08316 21 A5 -0.00051 0.00051 0.01117 0.08407 22 A6 -0.02186 0.02186 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01977 0.15349 25 A9 0.00964 -0.00964 0.00100 0.15971 26 A10 -0.11298 0.11298 0.00000 0.15982 27 A11 0.03877 -0.03877 0.00000 0.17762 28 A12 0.03029 -0.03029 0.00639 0.32046 29 A13 -0.04404 0.04404 -0.01263 0.34347 30 A14 -0.00006 0.00006 -0.00030 0.34434 31 A15 0.03381 -0.03381 0.00000 0.34437 32 A16 -0.11298 0.11298 0.00000 0.34437 33 A17 -0.00006 0.00006 0.00018 0.34439 34 A18 -0.04404 0.04404 -0.00071 0.34440 35 A19 0.03029 -0.03029 0.00000 0.34441 36 A20 0.03877 -0.03877 0.00000 0.34441 37 A21 0.03381 -0.03381 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00356 0.36933 39 A23 0.00964 -0.00964 0.00000 0.38495 40 A24 -0.00909 0.00909 -0.01028 0.39959 41 A25 0.11189 -0.11189 0.00000 0.40872 42 A26 -0.00051 0.00051 -0.05244 0.52942 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01375 0.01375 0.000001000.00000 45 A29 -0.02319 0.02319 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.05494 -0.05494 0.000001000.00000 48 D2 0.05450 -0.05450 0.000001000.00000 49 D3 0.17002 -0.17002 0.000001000.00000 50 D4 0.16957 -0.16957 0.000001000.00000 51 D5 -0.00644 0.00644 0.000001000.00000 52 D6 -0.00689 0.00689 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01124 0.01124 0.000001000.00000 55 D9 -0.00348 0.00348 0.000001000.00000 56 D10 0.00348 -0.00348 0.000001000.00000 57 D11 -0.00776 0.00776 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01124 -0.01124 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00776 -0.00776 0.000001000.00000 62 D16 0.05317 -0.05317 0.000001000.00000 63 D17 0.16579 -0.16579 0.000001000.00000 64 D18 -0.00432 0.00432 0.000001000.00000 65 D19 0.05316 -0.05316 0.000001000.00000 66 D20 0.16579 -0.16579 0.000001000.00000 67 D21 -0.00432 0.00432 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01356 0.01356 0.000001000.00000 70 D24 -0.00212 0.00212 0.000001000.00000 71 D25 0.00212 -0.00212 0.000001000.00000 72 D26 -0.01144 0.01144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01356 -0.01356 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01144 -0.01144 0.000001000.00000 77 D31 -0.05317 0.05317 0.000001000.00000 78 D32 -0.05316 0.05316 0.000001000.00000 79 D33 0.00432 -0.00432 0.000001000.00000 80 D34 0.00432 -0.00432 0.000001000.00000 81 D35 -0.16579 0.16579 0.000001000.00000 82 D36 -0.16579 0.16579 0.000001000.00000 83 D37 -0.05494 0.05494 0.000001000.00000 84 D38 0.00644 -0.00644 0.000001000.00000 85 D39 -0.17002 0.17002 0.000001000.00000 86 D40 -0.05450 0.05450 0.000001000.00000 87 D41 0.00689 -0.00689 0.000001000.00000 88 D42 -0.16957 0.16957 0.000001000.00000 RFO step: Lambda0=6.038221009D-04 Lambda=-2.05000523D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06535008 RMS(Int)= 0.00391889 Iteration 2 RMS(Cart)= 0.00401325 RMS(Int)= 0.00156118 Iteration 3 RMS(Cart)= 0.00002569 RMS(Int)= 0.00156109 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156109 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65223 -0.03732 0.00000 -0.03249 -0.03249 2.61975 R2 4.72136 0.02133 0.00000 0.00520 0.00510 4.72646 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 2.62097 -0.03493 0.00000 -0.02708 -0.02708 2.59389 R6 2.03614 -0.00812 0.00000 0.01292 0.01292 2.04905 R7 4.93534 0.02986 0.00000 -0.08994 -0.08984 4.84550 R8 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R9 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04582 R10 2.62097 -0.03493 0.00000 -0.02708 -0.02708 2.59389 R11 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04582 R12 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R13 2.65223 -0.03732 0.00000 -0.03249 -0.03249 2.61975 R14 2.03614 -0.00812 0.00000 0.01292 0.01292 2.04905 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 1.49166 0.01491 0.00000 0.03536 0.03952 1.53118 A2 2.11011 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A3 2.08374 -0.00108 0.00000 0.00528 0.00488 2.08862 A4 1.75738 0.00279 0.00000 -0.05164 -0.05353 1.70384 A5 1.80340 -0.01825 0.00000 -0.02058 -0.02207 1.78133 A6 2.02492 0.00342 0.00000 0.00959 0.00881 2.03374 A7 2.22895 0.00534 0.00000 -0.06488 -0.06671 2.16225 A8 2.02660 -0.00357 0.00000 0.02786 0.02675 2.05335 A9 2.02666 -0.00229 0.00000 0.03307 0.03181 2.05847 A10 1.44969 0.01302 0.00000 0.05395 0.05812 1.50781 A11 2.09356 -0.00190 0.00000 0.00953 0.00972 2.10328 A12 2.06470 -0.00148 0.00000 0.01768 0.01804 2.08274 A13 1.90031 -0.00129 0.00000 -0.06785 -0.07129 1.82902 A14 1.96926 -0.02357 0.00000 -0.07374 -0.07543 1.89383 A15 1.92541 0.01019 0.00000 0.03110 0.02638 1.95179 A16 1.44969 0.01302 0.00000 0.05395 0.05812 1.50781 A17 1.96926 -0.02357 0.00000 -0.07374 -0.07543 1.89383 A18 1.90031 -0.00129 0.00000 -0.06785 -0.07129 1.82902 A19 2.06470 -0.00148 0.00000 0.01768 0.01804 2.08274 A20 2.09356 -0.00190 0.00000 0.00953 0.00972 2.10328 A21 1.92541 0.01019 0.00000 0.03110 0.02638 1.95179 A22 2.22895 0.00534 0.00000 -0.06488 -0.06671 2.16225 A23 2.02666 -0.00229 0.00000 0.03307 0.03181 2.05847 A24 2.02660 -0.00357 0.00000 0.02786 0.02675 2.05335 A25 1.49166 0.01491 0.00000 0.03536 0.03952 1.53118 A26 1.80340 -0.01825 0.00000 -0.02058 -0.02207 1.78133 A27 1.75738 0.00279 0.00000 -0.05164 -0.05353 1.70384 A28 2.08374 -0.00108 0.00000 0.00528 0.00488 2.08862 A29 2.11011 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A30 2.02492 0.00342 0.00000 0.00959 0.00881 2.03374 D1 1.78698 -0.02750 0.00000 -0.11441 -0.11349 1.67349 D2 -1.30500 -0.01410 0.00000 -0.01496 -0.01512 -1.32012 D3 -2.75519 -0.01545 0.00000 -0.15363 -0.15238 -2.90756 D4 0.43602 -0.00205 0.00000 -0.05418 -0.05401 0.38201 D5 -0.00637 -0.01482 0.00000 -0.11081 -0.11082 -0.11719 D6 -3.09835 -0.00142 0.00000 -0.01136 -0.01245 -3.11080 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07959 -0.00152 0.00000 -0.01261 -0.01260 -2.09220 D9 2.10515 0.00020 0.00000 0.00414 0.00371 2.10886 D10 -2.10515 -0.00020 0.00000 -0.00414 -0.00371 -2.10886 D11 2.09844 -0.00172 0.00000 -0.01674 -0.01632 2.08213 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07959 0.00152 0.00000 0.01261 0.01260 2.09220 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09844 0.00172 0.00000 0.01674 0.01632 -2.08213 D16 -1.76681 0.02839 0.00000 0.10760 0.10572 -1.66109 D17 2.63450 0.02262 0.00000 0.15492 0.15396 2.78846 D18 0.19205 0.00833 0.00000 0.05386 0.05334 0.24538 D19 1.32517 0.01495 0.00000 0.00802 0.00695 1.33212 D20 -0.55671 0.00919 0.00000 0.05534 0.05519 -0.50151 D21 -2.99916 -0.00510 0.00000 -0.04572 -0.04543 -3.04460 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05660 0.00175 0.00000 0.03522 0.03376 2.09036 D24 -2.08282 -0.00214 0.00000 -0.02399 -0.02255 -2.10537 D25 2.08282 0.00214 0.00000 0.02399 0.02255 2.10537 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 -2.05660 -0.00175 0.00000 -0.03522 -0.03376 -2.09036 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14376 -0.00389 0.00000 -0.05920 -0.05630 2.08746 D31 1.76681 -0.02839 0.00000 -0.10760 -0.10572 1.66109 D32 -1.32517 -0.01495 0.00000 -0.00802 -0.00695 -1.33212 D33 -0.19205 -0.00833 0.00000 -0.05386 -0.05334 -0.24538 D34 2.99916 0.00510 0.00000 0.04572 0.04543 3.04460 D35 -2.63450 -0.02262 0.00000 -0.15492 -0.15396 -2.78846 D36 0.55671 -0.00919 0.00000 -0.05534 -0.05519 0.50151 D37 -1.78698 0.02750 0.00000 0.11441 0.11349 -1.67349 D38 0.00637 0.01482 0.00000 0.11081 0.11082 0.11719 D39 2.75519 0.01545 0.00000 0.15363 0.15238 2.90756 D40 1.30500 0.01410 0.00000 0.01496 0.01512 1.32012 D41 3.09835 0.00142 0.00000 0.01136 0.01245 3.11080 D42 -0.43602 0.00205 0.00000 0.05418 0.05401 -0.38201 Item Value Threshold Converged? Maximum Force 0.037321 0.000450 NO RMS Force 0.013795 0.000300 NO Maximum Displacement 0.202040 0.001800 NO RMS Displacement 0.067087 0.001200 NO Predicted change in Energy=-3.182535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775177 2.773047 -0.092455 2 6 0 1.286619 1.500372 0.108989 3 6 0 1.014953 0.428754 -0.704604 4 6 0 -0.838762 -0.162473 0.965412 5 6 0 -0.442164 0.948991 1.666455 6 6 0 -1.032995 2.196346 1.536532 7 1 0 1.178713 3.620683 0.436119 8 1 0 1.821965 1.313714 1.033272 9 1 0 0.466219 0.881310 2.254667 10 1 0 -1.922504 2.306283 0.934531 11 1 0 -0.836100 2.978075 2.251269 12 1 0 0.211904 2.987034 -0.988362 13 1 0 1.665266 -0.433204 -0.711272 14 1 0 0.563028 0.599568 -1.673422 15 1 0 -1.787580 -0.150139 0.444247 16 1 0 -0.587127 -1.151586 1.317915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386310 0.000000 3 C 2.434734 1.372626 0.000000 4 C 3.512999 2.831212 2.564130 0.000000 5 C 2.811204 2.391321 2.831212 1.372626 0.000000 6 C 2.501134 2.811204 3.512999 2.434734 1.386310 7 H 1.077366 2.148110 3.393593 4.320026 3.358408 8 H 2.119594 1.084313 2.110601 3.043551 2.379123 9 H 3.030364 2.379123 3.043551 2.110601 1.084313 10 H 2.924047 3.410203 3.852341 2.696332 2.137606 11 H 2.851543 3.358408 4.320026 3.393593 2.148110 12 H 1.079684 2.137606 2.696332 3.852341 3.410203 13 H 3.384559 2.134225 1.079779 3.025677 3.464868 14 H 2.696011 2.124152 1.082599 3.083694 3.505323 15 H 3.924385 3.505323 3.083694 1.082599 2.124152 16 H 4.387228 3.464868 3.025677 1.079779 2.134225 6 7 8 9 10 6 C 0.000000 7 H 2.851543 0.000000 8 H 3.030364 2.468293 0.000000 9 H 2.119594 3.364361 1.875320 0.000000 10 H 1.079684 3.404938 3.875047 3.078848 0.000000 11 H 1.077366 2.786967 3.364361 2.468293 1.834496 12 H 2.924047 1.834496 3.078848 3.875047 2.952394 13 H 4.387228 4.241136 2.473805 3.458678 4.804742 14 H 3.924385 3.735822 3.069384 3.939370 3.986498 15 H 2.696011 4.797714 3.939370 3.069384 2.508504 16 H 3.384559 5.164330 3.458678 2.473805 3.726536 11 12 13 14 15 11 H 0.000000 12 H 3.404938 0.000000 13 H 5.164330 3.726536 0.000000 14 H 4.797714 2.508504 1.790888 0.000000 15 H 3.735822 3.986498 3.652054 3.251453 0.000000 16 H 4.241136 4.804742 3.115598 3.652054 1.790888 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749687 0.981458 1.250567 2 6 0 -0.396445 0.203498 1.195660 3 6 0 -0.396445 -1.166406 1.282065 4 6 0 -0.396445 -1.166406 -1.282065 5 6 0 -0.396445 0.203498 -1.195660 6 6 0 0.749687 0.981458 -1.250567 7 1 0 0.687499 2.047490 1.393483 8 1 0 -1.327200 0.696312 0.937660 9 1 0 -1.327200 0.696312 -0.937660 10 1 0 1.699010 0.519295 -1.476197 11 1 0 0.687499 2.047490 -1.393483 12 1 0 1.699010 0.519295 1.476197 13 1 0 -1.294777 -1.698283 1.557799 14 1 0 0.494685 -1.676117 1.625726 15 1 0 0.494685 -1.676117 -1.625726 16 1 0 -1.294777 -1.698283 -1.557799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552591 3.3809134 2.2250144 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0902915857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.000000 0.000000 0.020302 Ang= 2.33 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.544170333 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005107204 -0.016335369 0.011583161 2 6 0.026722020 0.019771254 -0.032797025 3 6 0.007584085 0.004274579 -0.004486585 4 6 -0.005993576 -0.000055902 0.007745563 5 6 -0.038686660 -0.001090299 0.026129815 6 6 0.016585160 -0.009416771 -0.007959543 7 1 -0.005456439 -0.004249429 0.002306046 8 1 0.006924934 0.004938415 -0.015598640 9 1 -0.016649284 -0.002580385 0.005639431 10 1 0.004241939 -0.000062939 0.002092759 11 1 0.003835417 -0.001285869 -0.006065009 12 1 0.001799631 -0.000841893 0.004293040 13 1 -0.010277500 -0.002617202 0.012264435 14 1 -0.006703411 -0.000001188 0.008484088 15 1 0.008293462 0.004781940 -0.005026631 16 1 0.012887426 0.004771058 -0.008604903 ------------------------------------------------------------------- Cartesian Forces: Max 0.038686660 RMS 0.012032293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020324567 RMS 0.008779428 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 --- -0.23444 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 0.12370 0.15583 0.15807 Eigenvalues --- 0.15906 0.17467 0.32048 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34466 0.34598 0.38583 0.39311 0.40711 Eigenvalues --- 0.41675 0.524261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58919 -0.53509 -0.17123 -0.17123 0.16925 R1 D35 D17 D36 D20 1 0.16925 -0.14799 0.14799 -0.14076 0.14076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16925 -0.00096 -0.23444 2 R2 -0.57695 -0.53509 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 0.02150 0.01003 0.02125 7 R7 0.57781 0.58919 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 0.16925 -0.00166 0.06153 14 R14 -0.00004 0.02150 0.00366 0.07311 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01041 0.07781 17 A1 0.11241 0.10643 0.00000 0.07859 18 A2 -0.02020 -0.01580 -0.00010 0.08095 19 A3 -0.01252 -0.02278 0.00000 0.08098 20 A4 0.03843 0.00177 -0.00373 0.08185 21 A5 0.00021 0.02200 -0.00762 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10081 23 A7 -0.00005 -0.05120 0.00000 0.12370 24 A8 -0.00946 0.03272 -0.02096 0.15583 25 A9 0.00944 0.01720 0.00000 0.15807 26 A10 -0.11152 -0.11628 0.00578 0.15906 27 A11 0.03410 0.03125 0.00000 0.17467 28 A12 0.02478 0.03238 0.00976 0.32048 29 A13 -0.03946 -0.02212 -0.00939 0.34413 30 A14 -0.00183 0.00890 0.00117 0.34436 31 A15 0.02824 0.01154 0.00000 0.34437 32 A16 -0.11152 -0.11628 0.00000 0.34437 33 A17 -0.00183 0.00890 0.00041 0.34441 34 A18 -0.03946 -0.02212 0.00000 0.34441 35 A19 0.02478 0.03238 0.00000 0.34441 36 A20 0.03410 0.03125 -0.00711 0.34466 37 A21 0.02824 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05120 0.00000 0.38583 39 A23 0.00944 0.01720 0.01257 0.39311 40 A24 -0.00946 0.03272 0.00000 0.40711 41 A25 0.11241 0.10643 -0.01173 0.41675 42 A26 0.00021 0.02200 -0.06170 0.52426 43 A27 0.03843 0.00177 0.000001000.00000 44 A28 -0.01252 -0.02278 0.000001000.00000 45 A29 -0.02020 -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 0.05827 0.07117 0.000001000.00000 49 D3 0.16966 0.12778 0.000001000.00000 50 D4 0.16941 0.13618 0.000001000.00000 51 D5 -0.00526 -0.02183 0.000001000.00000 52 D6 -0.00551 -0.01343 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01232 -0.00214 0.000001000.00000 55 D9 -0.00423 -0.00182 0.000001000.00000 56 D10 0.00423 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 0.01232 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 0.05616 0.000001000.00000 63 D17 0.16923 0.14799 0.000001000.00000 64 D18 -0.00252 0.00396 0.000001000.00000 65 D19 0.05906 0.04893 0.000001000.00000 66 D20 0.16799 0.14076 0.000001000.00000 67 D21 -0.00376 -0.00326 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01290 -0.00523 0.000001000.00000 70 D24 -0.00204 0.00076 0.000001000.00000 71 D25 0.00204 -0.00076 0.000001000.00000 72 D26 -0.01087 -0.00599 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01290 0.00523 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01087 0.00599 0.000001000.00000 77 D31 -0.06030 -0.05616 0.000001000.00000 78 D32 -0.05906 -0.04893 0.000001000.00000 79 D33 0.00252 -0.00396 0.000001000.00000 80 D34 0.00376 0.00326 0.000001000.00000 81 D35 -0.16923 -0.14799 0.000001000.00000 82 D36 -0.16799 -0.14076 0.000001000.00000 83 D37 -0.05852 -0.06277 0.000001000.00000 84 D38 0.00526 0.02183 0.000001000.00000 85 D39 -0.16966 -0.12778 0.000001000.00000 86 D40 -0.05827 -0.07117 0.000001000.00000 87 D41 0.00551 0.01343 0.000001000.00000 88 D42 -0.16941 -0.13618 0.000001000.00000 RFO step: Lambda0=3.962439681D-06 Lambda=-4.23859895D-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)= 0.07395753 RMS(Int)= 0.00370189 Iteration 2 RMS(Cart)= 0.00420850 RMS(Int)= 0.00144613 Iteration 3 RMS(Cart)= 0.00001949 RMS(Int)= 0.00144605 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144605 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R2 4.72646 0.00985 0.00000 -0.11091 -0.11064 4.61582 R3 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R5 2.59389 -0.00980 0.00000 0.00203 0.00202 2.59591 R6 2.04905 -0.01073 0.00000 -0.01256 -0.01256 2.03650 R7 4.84550 0.01157 0.00000 -0.13834 -0.13861 4.70690 R8 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R10 2.59389 -0.00980 0.00000 0.00203 0.00202 2.59591 R11 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R12 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61975 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R14 2.04905 -0.01073 0.00000 -0.01256 -0.01256 2.03650 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.53118 0.01133 0.00000 0.05981 0.06223 1.59341 A2 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A3 2.08862 -0.00089 0.00000 -0.00509 -0.00451 2.08411 A4 1.70384 0.00242 0.00000 -0.02841 -0.03002 1.67383 A5 1.78133 -0.01415 0.00000 -0.04819 -0.04892 1.73240 A6 2.03374 0.00162 0.00000 0.00365 0.00258 2.03631 A7 2.16225 0.00818 0.00000 -0.02953 -0.03058 2.13167 A8 2.05335 -0.00483 0.00000 0.01021 0.00906 2.06241 A9 2.05847 -0.00447 0.00000 0.00845 0.00731 2.06578 A10 1.50781 0.01118 0.00000 0.06597 0.06819 1.57600 A11 2.10328 -0.00090 0.00000 0.01291 0.01348 2.11676 A12 2.08274 -0.00155 0.00000 0.00209 0.00311 2.08585 A13 1.82902 -0.00208 0.00000 -0.06532 -0.06755 1.76147 A14 1.89383 -0.01814 0.00000 -0.09859 -0.09988 1.79395 A15 1.95179 0.00691 0.00000 0.03807 0.03217 1.98396 A16 1.50781 0.01118 0.00000 0.06597 0.06819 1.57600 A17 1.89383 -0.01814 0.00000 -0.09859 -0.09988 1.79395 A18 1.82902 -0.00208 0.00000 -0.06532 -0.06755 1.76147 A19 2.08274 -0.00155 0.00000 0.00209 0.00311 2.08585 A20 2.10328 -0.00090 0.00000 0.01291 0.01348 2.11676 A21 1.95179 0.00691 0.00000 0.03807 0.03217 1.98396 A22 2.16225 0.00818 0.00000 -0.02953 -0.03058 2.13167 A23 2.05847 -0.00447 0.00000 0.00845 0.00731 2.06578 A24 2.05335 -0.00483 0.00000 0.01021 0.00906 2.06241 A25 1.53118 0.01133 0.00000 0.05981 0.06223 1.59341 A26 1.78133 -0.01415 0.00000 -0.04819 -0.04892 1.73240 A27 1.70384 0.00242 0.00000 -0.02841 -0.03002 1.67383 A28 2.08862 -0.00089 0.00000 -0.00509 -0.00451 2.08411 A29 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A30 2.03374 0.00162 0.00000 0.00365 0.00258 2.03631 D1 1.67349 -0.02032 0.00000 -0.12364 -0.12305 1.55044 D2 -1.32012 -0.01080 0.00000 -0.03681 -0.03672 -1.35684 D3 -2.90756 -0.01077 0.00000 -0.12075 -0.11991 -3.02747 D4 0.38201 -0.00125 0.00000 -0.03392 -0.03358 0.34843 D5 -0.11719 -0.01043 0.00000 -0.10197 -0.10198 -0.21917 D6 -3.11080 -0.00091 0.00000 -0.01514 -0.01565 -3.12646 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09220 -0.00053 0.00000 -0.00445 -0.00377 -2.09597 D9 2.10886 0.00085 0.00000 0.01395 0.01362 2.12248 D10 -2.10886 -0.00085 0.00000 -0.01395 -0.01362 -2.12248 D11 2.08213 -0.00138 0.00000 -0.01840 -0.01740 2.06473 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09220 0.00053 0.00000 0.00445 0.00377 2.09597 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08213 0.00138 0.00000 0.01840 0.01740 -2.06473 D16 -1.66109 0.02030 0.00000 0.12097 0.12027 -1.54082 D17 2.78846 0.01618 0.00000 0.15669 0.15625 2.94471 D18 0.24538 0.00558 0.00000 0.04524 0.04477 0.29015 D19 1.33212 0.01073 0.00000 0.03403 0.03392 1.36603 D20 -0.50151 0.00661 0.00000 0.06975 0.06989 -0.43162 D21 -3.04460 -0.00400 0.00000 -0.04170 -0.04159 -3.08618 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09036 0.00011 0.00000 0.01356 0.01131 2.10167 D24 -2.10537 -0.00191 0.00000 -0.02575 -0.02384 -2.12921 D25 2.10537 0.00191 0.00000 0.02575 0.02384 2.12921 D26 -2.08746 0.00202 0.00000 0.03931 0.03516 -2.05230 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09036 -0.00011 0.00000 -0.01356 -0.01131 -2.10167 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08746 -0.00202 0.00000 -0.03931 -0.03516 2.05230 D31 1.66109 -0.02030 0.00000 -0.12097 -0.12027 1.54082 D32 -1.33212 -0.01073 0.00000 -0.03403 -0.03392 -1.36603 D33 -0.24538 -0.00558 0.00000 -0.04524 -0.04477 -0.29015 D34 3.04460 0.00400 0.00000 0.04170 0.04159 3.08618 D35 -2.78846 -0.01618 0.00000 -0.15669 -0.15625 -2.94471 D36 0.50151 -0.00661 0.00000 -0.06975 -0.06989 0.43162 D37 -1.67349 0.02032 0.00000 0.12364 0.12305 -1.55044 D38 0.11719 0.01043 0.00000 0.10197 0.10198 0.21917 D39 2.90756 0.01077 0.00000 0.12075 0.11991 3.02747 D40 1.32012 0.01080 0.00000 0.03681 0.03672 1.35684 D41 3.11080 0.00091 0.00000 0.01514 0.01565 3.12646 D42 -0.38201 0.00125 0.00000 0.03392 0.03358 -0.34843 Item Value Threshold Converged? Maximum Force 0.020325 0.000450 NO RMS Force 0.008779 0.000300 NO Maximum Displacement 0.221089 0.001800 NO RMS Displacement 0.074670 0.001200 NO Predicted change in Energy=-2.510868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758168 2.756302 -0.072317 2 6 0 1.345090 1.516391 0.092232 3 6 0 0.990616 0.432690 -0.673916 4 6 0 -0.810073 -0.141625 0.948329 5 6 0 -0.465933 0.938780 1.723788 6 6 0 -1.007678 2.193100 1.518538 7 1 0 1.116268 3.617649 0.460474 8 1 0 1.934529 1.346125 0.978199 9 1 0 0.398454 0.856207 2.362053 10 1 0 -1.861634 2.300389 0.874239 11 1 0 -0.809326 3.003497 2.195246 12 1 0 0.154336 2.943366 -0.941952 13 1 0 1.571205 -0.472939 -0.663123 14 1 0 0.446033 0.586155 -1.589906 15 1 0 -1.699163 -0.098037 0.342707 16 1 0 -0.524279 -1.141276 1.224704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381642 0.000000 3 C 2.411457 1.373697 0.000000 4 C 3.449504 2.850728 2.490783 0.000000 5 C 2.833338 2.505078 2.850728 1.373697 0.000000 6 C 2.442586 2.833338 3.449504 2.411457 1.381642 7 H 1.074254 2.145519 3.383282 4.252168 3.357925 8 H 2.115658 1.077667 2.110645 3.122040 2.546380 9 H 3.109005 2.546380 3.122040 2.110645 1.077667 10 H 2.822620 3.392531 3.744385 2.659831 2.126897 11 H 2.767668 3.357925 4.252168 3.383282 2.145519 12 H 1.075115 2.126897 2.659831 3.744385 3.392531 13 H 3.382023 2.139888 1.075808 2.894311 3.440963 14 H 2.666466 2.122082 1.076643 2.924057 3.454938 15 H 3.789191 3.454938 2.924057 1.076643 2.122082 16 H 4.303260 3.440963 2.894311 1.075808 2.139888 6 7 8 9 10 6 C 0.000000 7 H 2.767668 0.000000 8 H 3.109005 2.469294 0.000000 9 H 2.115658 3.428823 2.124758 0.000000 10 H 1.075115 3.282419 3.915645 3.067124 0.000000 11 H 1.074254 2.663555 3.428823 2.469294 1.829419 12 H 2.822620 1.829419 3.067124 3.915645 2.788567 13 H 4.303260 4.266421 2.476880 3.506232 4.673245 14 H 3.789191 3.720649 3.064040 3.961461 3.786283 15 H 2.666466 4.663352 3.961461 3.064040 2.461986 16 H 3.382023 5.091445 3.506232 2.476880 3.708962 11 12 13 14 15 11 H 0.000000 12 H 3.282419 0.000000 13 H 5.091445 3.708962 0.000000 14 H 4.663352 2.461986 1.801838 0.000000 15 H 3.720649 3.786283 3.442028 2.967319 0.000000 16 H 4.266421 4.673245 2.898555 3.442028 1.801838 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762243 0.957392 1.221293 2 6 0 -0.407192 0.222287 1.252539 3 6 0 -0.407192 -1.151392 1.245392 4 6 0 -0.407192 -1.151392 -1.245392 5 6 0 -0.407192 0.222287 -1.252539 6 6 0 0.762243 0.957392 -1.221293 7 1 0 0.752095 2.025901 1.331778 8 1 0 -1.335704 0.735190 1.062379 9 1 0 -1.335704 0.735190 -1.062379 10 1 0 1.701255 0.463224 -1.394283 11 1 0 0.752095 2.025901 -1.331778 12 1 0 1.701255 0.463224 1.394283 13 1 0 -1.303047 -1.711068 1.449277 14 1 0 0.498244 -1.682970 1.483659 15 1 0 0.498244 -1.682970 -1.483659 16 1 0 -1.303047 -1.711068 -1.449277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804631 3.4215927 2.2630344 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9163789966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008210 Ang= 0.94 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568966456 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004844508 -0.011444029 0.014798193 2 6 0.009517501 0.012377417 -0.026843558 3 6 0.002243015 -0.001004916 0.004262769 4 6 0.004247703 -0.000365537 0.002456741 5 6 -0.029836116 -0.000174090 0.008610212 6 6 0.017970163 -0.004167480 -0.005755600 7 1 -0.002044772 -0.002157174 0.000900446 8 1 0.006101417 0.002760015 -0.008156447 9 1 -0.008877412 -0.002017358 0.005338017 10 1 0.001250672 0.000951318 0.000594732 11 1 0.001659726 -0.000975655 -0.002436945 12 1 0.000186264 0.000611834 0.001553659 13 1 -0.005223914 -0.000886073 0.007971052 14 1 -0.004453847 0.000215328 0.004179508 15 1 0.004065768 0.002932588 -0.003495834 16 1 0.008038340 0.003343812 -0.003976945 ------------------------------------------------------------------- Cartesian Forces: Max 0.029836116 RMS 0.008202637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013867190 RMS 0.005607191 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 --- -0.23368 0.00607 0.01448 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05558 0.05718 Eigenvalues --- 0.05765 0.05968 0.06456 0.07317 0.07490 Eigenvalues --- 0.07737 0.07784 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09665 0.12963 0.15516 0.15521 Eigenvalues --- 0.15720 0.17633 0.31967 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38604 0.39244 0.40635 Eigenvalues --- 0.41695 0.518691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59377 -0.53497 -0.17123 -0.17123 0.16891 R1 D35 D17 D36 D20 1 0.16891 -0.14491 0.14491 -0.14088 0.14088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05414 0.16891 -0.00183 -0.23368 2 R2 -0.57697 -0.53497 0.00000 0.00607 3 R3 0.00406 -0.00499 -0.02753 0.01448 4 R4 0.00298 -0.00469 0.00000 0.01759 5 R5 -0.05428 -0.17123 0.00000 0.01944 6 R6 -0.00002 0.02160 0.01442 0.02306 7 R7 0.57700 0.59377 0.00000 0.03568 8 R8 -0.00412 -0.00587 0.00000 0.04485 9 R9 -0.00303 -0.00207 -0.01296 0.05558 10 R10 -0.05428 -0.17123 0.00748 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05765 12 R12 -0.00412 -0.00587 0.00000 0.05968 13 R13 0.05414 0.16891 0.00095 0.06456 14 R14 -0.00002 0.02160 0.00298 0.07317 15 R15 0.00298 -0.00469 0.00000 0.07490 16 R16 0.00406 -0.00499 0.00000 0.07737 17 A1 0.11081 0.10457 -0.00457 0.07784 18 A2 -0.02092 -0.01627 0.00000 0.07874 19 A3 -0.01084 -0.02110 -0.00086 0.08000 20 A4 0.03767 0.00150 -0.00146 0.08429 21 A5 0.00204 0.02380 0.00097 0.08599 22 A6 -0.01769 -0.00535 0.00000 0.09665 23 A7 -0.00004 -0.04963 0.00000 0.12963 24 A8 -0.00957 0.03101 0.00000 0.15516 25 A9 0.00956 0.01690 0.00751 0.15521 26 A10 -0.11027 -0.11045 0.00832 0.15720 27 A11 0.03025 0.02618 0.00000 0.17633 28 A12 0.01781 0.02539 0.00991 0.31967 29 A13 -0.03792 -0.02276 -0.00295 0.34422 30 A14 -0.00264 0.00865 0.00000 0.34437 31 A15 0.02309 0.00802 0.00000 0.34437 32 A16 -0.11027 -0.11045 -0.00072 0.34438 33 A17 -0.00264 0.00865 0.00000 0.34441 34 A18 -0.03792 -0.02276 0.00000 0.34441 35 A19 0.01781 0.02539 0.00015 0.34444 36 A20 0.03025 0.02618 -0.00314 0.34463 37 A21 0.02309 0.00802 0.00000 0.34598 38 A22 -0.00004 -0.04963 0.00000 0.38604 39 A23 0.00956 0.01690 0.00700 0.39244 40 A24 -0.00957 0.03101 0.00000 0.40635 41 A25 0.11081 0.10457 -0.00603 0.41695 42 A26 0.00204 0.02380 -0.03480 0.51869 43 A27 0.03767 0.00150 0.000001000.00000 44 A28 -0.01084 -0.02110 0.000001000.00000 45 A29 -0.02092 -0.01627 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06060 0.06650 0.000001000.00000 48 D2 0.05962 0.07231 0.000001000.00000 49 D3 0.17086 0.13093 0.000001000.00000 50 D4 0.16988 0.13674 0.000001000.00000 51 D5 -0.00450 -0.01873 0.000001000.00000 52 D6 -0.00548 -0.01292 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01152 -0.00241 0.000001000.00000 55 D9 -0.00272 -0.00213 0.000001000.00000 56 D10 0.00272 0.00213 0.000001000.00000 57 D11 -0.00880 -0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01152 0.00241 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00880 0.00028 0.000001000.00000 62 D16 0.06157 0.05289 0.000001000.00000 63 D17 0.17076 0.14491 0.000001000.00000 64 D18 -0.00345 0.00204 0.000001000.00000 65 D19 0.06009 0.04886 0.000001000.00000 66 D20 0.16929 0.14088 0.000001000.00000 67 D21 -0.00492 -0.00199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01129 -0.00192 0.000001000.00000 70 D24 -0.00079 0.00152 0.000001000.00000 71 D25 0.00079 -0.00152 0.000001000.00000 72 D26 -0.01050 -0.00344 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01129 0.00192 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01050 0.00344 0.000001000.00000 77 D31 -0.06157 -0.05289 0.000001000.00000 78 D32 -0.06009 -0.04886 0.000001000.00000 79 D33 0.00345 -0.00204 0.000001000.00000 80 D34 0.00492 0.00199 0.000001000.00000 81 D35 -0.17076 -0.14491 0.000001000.00000 82 D36 -0.16929 -0.14088 0.000001000.00000 83 D37 -0.06060 -0.06650 0.000001000.00000 84 D38 0.00450 0.01873 0.000001000.00000 85 D39 -0.17086 -0.13093 0.000001000.00000 86 D40 -0.05962 -0.07231 0.000001000.00000 87 D41 0.00548 0.01292 0.000001000.00000 88 D42 -0.16988 -0.13674 0.000001000.00000 RFO step: Lambda0=1.426383016D-05 Lambda=-2.82179435D-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)= 0.06560348 RMS(Int)= 0.00219011 Iteration 2 RMS(Cart)= 0.00300559 RMS(Int)= 0.00069306 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00069304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069304 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.01084 0.00000 -0.00436 -0.00435 2.60657 R2 4.61582 0.00120 0.00000 -0.15751 -0.15741 4.45841 R3 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R5 2.59591 -0.00591 0.00000 -0.00375 -0.00376 2.59215 R6 2.03650 -0.00380 0.00000 -0.00100 -0.00100 2.03550 R7 4.70690 0.00085 0.00000 -0.16645 -0.16655 4.54035 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 2.59591 -0.00591 0.00000 -0.00375 -0.00376 2.59215 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 2.61092 -0.01084 0.00000 -0.00436 -0.00435 2.60657 R14 2.03650 -0.00380 0.00000 -0.00100 -0.00100 2.03550 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 A1 1.59341 0.00750 0.00000 0.05633 0.05639 1.64980 A2 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11493 A3 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A4 1.67383 0.00268 0.00000 -0.00115 -0.00133 1.67250 A5 1.73240 -0.00983 0.00000 -0.05004 -0.05018 1.68222 A6 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03446 A7 2.13167 0.00732 0.00000 -0.00456 -0.00502 2.12665 A8 2.06241 -0.00428 0.00000 -0.00212 -0.00256 2.05984 A9 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06098 A10 1.57600 0.00753 0.00000 0.05833 0.05840 1.63440 A11 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A12 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A13 1.76147 -0.00072 0.00000 -0.03563 -0.03597 1.72550 A14 1.79395 -0.01237 0.00000 -0.08436 -0.08467 1.70928 A15 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A16 1.57600 0.00753 0.00000 0.05833 0.05840 1.63440 A17 1.79395 -0.01237 0.00000 -0.08436 -0.08467 1.70928 A18 1.76147 -0.00072 0.00000 -0.03563 -0.03597 1.72550 A19 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A20 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A21 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A22 2.13167 0.00732 0.00000 -0.00456 -0.00502 2.12665 A23 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06098 A24 2.06241 -0.00428 0.00000 -0.00212 -0.00256 2.05984 A25 1.59341 0.00750 0.00000 0.05633 0.05639 1.64980 A26 1.73240 -0.00983 0.00000 -0.05004 -0.05018 1.68222 A27 1.67383 0.00268 0.00000 -0.00115 -0.00133 1.67250 A28 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A29 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11493 A30 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03446 D1 1.55044 -0.01387 0.00000 -0.10418 -0.10420 1.44624 D2 -1.35684 -0.00789 0.00000 -0.04901 -0.04901 -1.40585 D3 -3.02747 -0.00619 0.00000 -0.07095 -0.07095 -3.09842 D4 0.34843 -0.00021 0.00000 -0.01579 -0.01576 0.33267 D5 -0.21917 -0.00687 0.00000 -0.07900 -0.07910 -0.29828 D6 -3.12646 -0.00089 0.00000 -0.02384 -0.02391 3.13282 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09597 -0.00046 0.00000 -0.00551 -0.00469 -2.10066 D9 2.12248 0.00038 0.00000 0.00655 0.00700 2.12948 D10 -2.12248 -0.00038 0.00000 -0.00655 -0.00700 -2.12948 D11 2.06473 -0.00084 0.00000 -0.01206 -0.01168 2.05305 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09597 0.00046 0.00000 0.00551 0.00469 2.10066 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06473 0.00084 0.00000 0.01206 0.01168 -2.05305 D16 -1.54082 0.01377 0.00000 0.10310 0.10307 -1.43774 D17 2.94471 0.01006 0.00000 0.10874 0.10883 3.05354 D18 0.29015 0.00378 0.00000 0.03991 0.03980 0.32995 D19 1.36603 0.00777 0.00000 0.04812 0.04813 1.41417 D20 -0.43162 0.00406 0.00000 0.05376 0.05389 -0.37773 D21 -3.08618 -0.00223 0.00000 -0.01507 -0.01514 -3.10133 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10167 -0.00012 0.00000 0.00637 0.00480 2.10647 D24 -2.12921 -0.00056 0.00000 -0.00839 -0.00765 -2.13686 D25 2.12921 0.00056 0.00000 0.00839 0.00765 2.13686 D26 -2.05230 0.00045 0.00000 0.01475 0.01245 -2.03986 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10167 0.00012 0.00000 -0.00637 -0.00480 -2.10647 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05230 -0.00045 0.00000 -0.01475 -0.01245 2.03986 D31 1.54082 -0.01377 0.00000 -0.10310 -0.10307 1.43774 D32 -1.36603 -0.00777 0.00000 -0.04812 -0.04813 -1.41417 D33 -0.29015 -0.00378 0.00000 -0.03991 -0.03980 -0.32995 D34 3.08618 0.00223 0.00000 0.01507 0.01514 3.10133 D35 -2.94471 -0.01006 0.00000 -0.10874 -0.10883 -3.05354 D36 0.43162 -0.00406 0.00000 -0.05376 -0.05389 0.37773 D37 -1.55044 0.01387 0.00000 0.10418 0.10420 -1.44624 D38 0.21917 0.00687 0.00000 0.07900 0.07910 0.29828 D39 3.02747 0.00619 0.00000 0.07095 0.07095 3.09842 D40 1.35684 0.00789 0.00000 0.04901 0.04901 1.40585 D41 3.12646 0.00089 0.00000 0.02384 0.02391 -3.13282 D42 -0.34843 0.00021 0.00000 0.01579 0.01576 -0.33267 Item Value Threshold Converged? Maximum Force 0.013867 0.000450 NO RMS Force 0.005607 0.000300 NO Maximum Displacement 0.196264 0.001800 NO RMS Displacement 0.065674 0.001200 NO Predicted change in Energy=-1.476617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730724 2.743389 -0.043403 2 6 0 1.370089 1.526295 0.068262 3 6 0 0.961056 0.426017 -0.641432 4 6 0 -0.775919 -0.127977 0.923413 5 6 0 -0.492940 0.932098 1.746669 6 6 0 -0.974902 2.199394 1.493199 7 1 0 1.083528 3.606683 0.486620 8 1 0 2.020314 1.371896 0.913007 9 1 0 0.324585 0.831058 2.440693 10 1 0 -1.795201 2.326259 0.811009 11 1 0 -0.779566 3.012465 2.165086 12 1 0 0.083158 2.925346 -0.881210 13 1 0 1.512521 -0.494474 -0.609155 14 1 0 0.342175 0.552755 -1.511394 15 1 0 -1.609390 -0.069681 0.246775 16 1 0 -0.463620 -1.124747 1.171156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379338 0.000000 3 C 2.404351 1.371709 0.000000 4 C 3.383703 2.841346 2.402651 0.000000 5 C 2.825330 2.577013 2.841346 1.371709 0.000000 6 C 2.359287 2.825330 3.383703 2.404351 1.379338 7 H 1.072694 2.141297 3.377001 4.194761 3.350579 8 H 2.111576 1.077138 2.105468 3.173113 2.684188 9 H 3.161122 2.684188 3.173113 2.105468 1.077138 10 H 2.698947 3.348234 3.649309 2.659858 2.124860 11 H 2.689015 3.350579 4.194761 3.377001 2.141297 12 H 1.074416 2.124860 2.659858 3.649309 3.348234 13 H 3.378614 2.136045 1.073526 2.778497 3.406889 14 H 2.665492 2.121250 1.075133 2.764384 3.384715 15 H 3.670653 3.384715 2.764384 1.075133 2.121250 16 H 4.226593 3.406889 2.778497 1.073526 2.136045 6 7 8 9 10 6 C 0.000000 7 H 2.689015 0.000000 8 H 3.161122 2.460415 0.000000 9 H 2.111576 3.478289 2.345598 0.000000 10 H 1.074416 3.167301 3.934383 3.063493 0.000000 11 H 1.072694 2.577103 3.478289 2.460415 1.826450 12 H 2.698947 1.826450 3.063493 3.934383 2.598219 13 H 4.226593 4.266643 2.461334 3.531260 4.573229 14 H 3.670653 3.723996 3.060207 3.961913 3.620393 15 H 2.665492 4.563440 3.961913 3.060207 2.468483 16 H 3.378614 5.024808 3.531260 2.461334 3.716484 11 12 13 14 15 11 H 0.000000 12 H 3.167301 0.000000 13 H 5.024808 3.716484 0.000000 14 H 4.563440 2.468483 1.811197 0.000000 15 H 3.723996 3.620393 3.264873 2.699479 0.000000 16 H 4.266643 4.573229 2.733475 3.264873 1.811197 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756338 0.957131 1.179644 2 6 0 -0.404986 0.220893 1.288507 3 6 0 -0.404986 -1.148043 1.201325 4 6 0 -0.404986 -1.148043 -1.201325 5 6 0 -0.404986 0.220893 -1.288507 6 6 0 0.756338 0.957131 -1.179644 7 1 0 0.749577 2.024261 1.288552 8 1 0 -1.343657 0.736388 1.172799 9 1 0 -1.343657 0.736388 -1.172799 10 1 0 1.705437 0.467938 -1.299109 11 1 0 0.749577 2.024261 -1.288552 12 1 0 1.705437 0.467938 1.299109 13 1 0 -1.300245 -1.716910 1.366738 14 1 0 0.510695 -1.691561 1.349740 15 1 0 0.510695 -1.691561 -1.349740 16 1 0 -1.300245 -1.716910 -1.366738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940395 3.5230548 2.3110189 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2573596773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001128 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583858239 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007149234 -0.007561141 0.014488631 2 6 0.005213545 0.007405362 -0.019427536 3 6 -0.001255918 -0.002594608 0.006306770 4 6 0.006860982 -0.000005791 -0.001005765 5 6 -0.020999904 -0.000955199 0.004188224 6 6 0.016488524 -0.000022076 -0.006806683 7 1 -0.000094225 -0.000644958 -0.000226022 8 1 0.004803165 0.002193455 -0.006051764 9 1 -0.006647750 -0.001458719 0.004264393 10 1 0.000189714 0.000816038 0.000875943 11 1 0.000006442 -0.000612851 -0.000316713 12 1 0.000544230 0.000929108 0.000556559 13 1 -0.002253161 -0.000451355 0.004285932 14 1 -0.002122816 -0.000014024 0.002152491 15 1 0.002127818 0.001341680 -0.001676915 16 1 0.004288587 0.001635081 -0.001607545 ------------------------------------------------------------------- Cartesian Forces: Max 0.020999904 RMS 0.006208117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010140582 RMS 0.003810026 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 --- -0.23325 0.00599 0.01386 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 0.07892 0.07897 0.07943 0.08678 Eigenvalues --- 0.08849 0.09239 0.13627 0.15305 0.15342 Eigenvalues --- 0.15682 0.17994 0.31804 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38560 0.39142 0.40600 Eigenvalues --- 0.41689 0.515591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59505 -0.53982 -0.17091 -0.17091 0.16863 R1 D35 D17 D36 D20 1 0.16863 -0.14383 0.14383 -0.14063 0.14063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05438 0.16863 -0.00019 -0.23325 2 R2 -0.57739 -0.53982 0.00000 0.00599 3 R3 0.00422 -0.00501 -0.02280 0.01386 4 R4 0.00312 -0.00471 0.00000 0.01690 5 R5 -0.05387 -0.17091 0.00000 0.01963 6 R6 0.00009 0.02164 0.00958 0.02306 7 R7 0.57832 0.59505 0.00000 0.03711 8 R8 -0.00397 -0.00589 0.00000 0.04732 9 R9 -0.00289 -0.00209 -0.00371 0.05513 10 R10 -0.05387 -0.17091 0.00000 0.05782 11 R11 -0.00289 -0.00209 0.00929 0.05889 12 R12 -0.00397 -0.00589 0.00000 0.06096 13 R13 0.05438 0.16863 0.00086 0.06579 14 R14 0.00009 0.02164 -0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00422 -0.00501 0.00000 0.07736 17 A1 0.10925 0.10494 -0.00081 0.07892 18 A2 -0.02422 -0.01859 0.00000 0.07897 19 A3 -0.00975 -0.02009 -0.00058 0.07943 20 A4 0.03910 0.00236 -0.00063 0.08678 21 A5 0.00277 0.02273 0.00041 0.08849 22 A6 -0.01695 -0.00514 0.00000 0.09239 23 A7 0.00020 -0.04823 0.00000 0.13627 24 A8 -0.00925 0.02997 0.00000 0.15305 25 A9 0.00927 0.01610 0.00286 0.15342 26 A10 -0.11066 -0.10460 -0.00689 0.15682 27 A11 0.02913 0.02393 0.00000 0.17994 28 A12 0.01263 0.02079 0.00758 0.31804 29 A13 -0.03812 -0.02621 -0.00095 0.34424 30 A14 -0.00102 0.00751 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11066 -0.10460 -0.00027 0.34438 33 A17 -0.00102 0.00751 0.00000 0.34441 34 A18 -0.03812 -0.02621 0.00000 0.34441 35 A19 0.01263 0.02079 -0.00014 0.34444 36 A20 0.02913 0.02393 -0.00124 0.34465 37 A21 0.01950 0.00612 0.00000 0.34598 38 A22 0.00020 -0.04823 0.00000 0.38560 39 A23 0.00927 0.01610 0.00654 0.39142 40 A24 -0.00925 0.02997 0.00000 0.40600 41 A25 0.10925 0.10494 -0.00216 0.41689 42 A26 0.00277 0.02273 -0.01988 0.51559 43 A27 0.03910 0.00236 0.000001000.00000 44 A28 -0.00975 -0.02009 0.000001000.00000 45 A29 -0.02422 -0.01859 0.000001000.00000 46 A30 -0.01695 -0.00514 0.000001000.00000 47 D1 0.06193 0.06510 0.000001000.00000 48 D2 0.05961 0.07048 0.000001000.00000 49 D3 0.17227 0.13029 0.000001000.00000 50 D4 0.16995 0.13568 0.000001000.00000 51 D5 -0.00373 -0.01939 0.000001000.00000 52 D6 -0.00605 -0.01400 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00974 -0.00159 0.000001000.00000 55 D9 0.00006 -0.00072 0.000001000.00000 56 D10 -0.00006 0.00072 0.000001000.00000 57 D11 -0.00980 -0.00087 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00974 0.00159 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00980 0.00087 0.000001000.00000 62 D16 0.05934 0.05095 0.000001000.00000 63 D17 0.16918 0.14383 0.000001000.00000 64 D18 -0.00541 0.00120 0.000001000.00000 65 D19 0.05872 0.04775 0.000001000.00000 66 D20 0.16856 0.14063 0.000001000.00000 67 D21 -0.00603 -0.00199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00937 0.00152 0.000001000.00000 70 D24 0.00167 0.00355 0.000001000.00000 71 D25 -0.00167 -0.00355 0.000001000.00000 72 D26 -0.01104 -0.00204 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00937 -0.00152 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01104 0.00204 0.000001000.00000 77 D31 -0.05934 -0.05095 0.000001000.00000 78 D32 -0.05872 -0.04775 0.000001000.00000 79 D33 0.00541 -0.00120 0.000001000.00000 80 D34 0.00603 0.00199 0.000001000.00000 81 D35 -0.16918 -0.14383 0.000001000.00000 82 D36 -0.16856 -0.14063 0.000001000.00000 83 D37 -0.06193 -0.06510 0.000001000.00000 84 D38 0.00373 0.01939 0.000001000.00000 85 D39 -0.17227 -0.13029 0.000001000.00000 86 D40 -0.05961 -0.07048 0.000001000.00000 87 D41 0.00605 0.01400 0.000001000.00000 88 D42 -0.16995 -0.13568 0.000001000.00000 RFO step: Lambda0=1.504701020D-07 Lambda=-2.01203844D-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)= 0.06182224 RMS(Int)= 0.00195099 Iteration 2 RMS(Cart)= 0.00281124 RMS(Int)= 0.00046503 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046502 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00467 0.00000 0.00124 0.00124 2.60781 R2 4.45841 -0.00201 0.00000 -0.16961 -0.16958 4.28883 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 2.59215 -0.00254 0.00000 0.00120 0.00120 2.59335 R6 2.03550 -0.00216 0.00000 0.00044 0.00044 2.03593 R7 4.54035 -0.00120 0.00000 -0.17755 -0.17757 4.36278 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R10 2.59215 -0.00254 0.00000 0.00120 0.00120 2.59335 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60657 -0.00467 0.00000 0.00124 0.00124 2.60781 R14 2.03550 -0.00216 0.00000 0.00044 0.00044 2.03593 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 1.64980 0.00525 0.00000 0.05467 0.05423 1.70403 A2 2.11493 -0.00089 0.00000 -0.00374 -0.00487 2.11006 A3 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A4 1.67250 0.00306 0.00000 0.01764 0.01772 1.69022 A5 1.68222 -0.00684 0.00000 -0.04611 -0.04601 1.63621 A6 2.03446 0.00007 0.00000 -0.00523 -0.00520 2.02926 A7 2.12665 0.00478 0.00000 -0.00279 -0.00317 2.12348 A8 2.05984 -0.00303 0.00000 -0.00452 -0.00472 2.05513 A9 2.06098 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A10 1.63440 0.00504 0.00000 0.05646 0.05601 1.69041 A11 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A12 2.08948 0.00000 0.00000 0.00132 0.00246 2.09195 A13 1.72550 0.00079 0.00000 -0.01089 -0.01087 1.71463 A14 1.70928 -0.00846 0.00000 -0.07364 -0.07358 1.63570 A15 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A16 1.63440 0.00504 0.00000 0.05646 0.05601 1.69041 A17 1.70928 -0.00846 0.00000 -0.07364 -0.07358 1.63570 A18 1.72550 0.00079 0.00000 -0.01089 -0.01087 1.71463 A19 2.08948 0.00000 0.00000 0.00132 0.00246 2.09195 A20 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A21 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A22 2.12665 0.00478 0.00000 -0.00279 -0.00317 2.12348 A23 2.06098 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A24 2.05984 -0.00303 0.00000 -0.00452 -0.00472 2.05513 A25 1.64980 0.00525 0.00000 0.05467 0.05423 1.70403 A26 1.68222 -0.00684 0.00000 -0.04611 -0.04601 1.63621 A27 1.67250 0.00306 0.00000 0.01764 0.01772 1.69022 A28 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A29 2.11493 -0.00089 0.00000 -0.00374 -0.00487 2.11006 A30 2.03446 0.00007 0.00000 -0.00523 -0.00520 2.02926 D1 1.44624 -0.01008 0.00000 -0.10138 -0.10148 1.34476 D2 -1.40585 -0.00620 0.00000 -0.05993 -0.05997 -1.46582 D3 -3.09842 -0.00333 0.00000 -0.04692 -0.04710 3.13766 D4 0.33267 0.00056 0.00000 -0.00547 -0.00558 0.32709 D5 -0.29828 -0.00526 0.00000 -0.07983 -0.07988 -0.37816 D6 3.13282 -0.00137 0.00000 -0.03838 -0.03836 3.09446 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10066 -0.00010 0.00000 -0.00193 -0.00112 -2.10177 D9 2.12948 0.00047 0.00000 0.00825 0.00925 2.13873 D10 -2.12948 -0.00047 0.00000 -0.00825 -0.00925 -2.13873 D11 2.05305 -0.00057 0.00000 -0.01018 -0.01037 2.04268 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10066 0.00010 0.00000 0.00193 0.00112 2.10177 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05305 0.00057 0.00000 0.01018 0.01037 -2.04268 D16 -1.43774 0.01014 0.00000 0.10031 0.10039 -1.33735 D17 3.05354 0.00616 0.00000 0.07790 0.07805 3.13159 D18 0.32995 0.00329 0.00000 0.04832 0.04833 0.37828 D19 1.41417 0.00619 0.00000 0.05860 0.05858 1.47275 D20 -0.37773 0.00220 0.00000 0.03619 0.03624 -0.34149 D21 -3.10133 -0.00067 0.00000 0.00661 0.00652 -3.09481 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10647 -0.00032 0.00000 0.00108 -0.00011 2.10637 D24 -2.13686 -0.00042 0.00000 -0.00776 -0.00786 -2.14472 D25 2.13686 0.00042 0.00000 0.00776 0.00786 2.14472 D26 -2.03986 0.00011 0.00000 0.00884 0.00775 -2.03210 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10647 0.00032 0.00000 -0.00108 0.00011 -2.10637 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03986 -0.00011 0.00000 -0.00884 -0.00775 2.03210 D31 1.43774 -0.01014 0.00000 -0.10031 -0.10039 1.33735 D32 -1.41417 -0.00619 0.00000 -0.05860 -0.05858 -1.47275 D33 -0.32995 -0.00329 0.00000 -0.04832 -0.04833 -0.37828 D34 3.10133 0.00067 0.00000 -0.00661 -0.00652 3.09481 D35 -3.05354 -0.00616 0.00000 -0.07790 -0.07805 -3.13159 D36 0.37773 -0.00220 0.00000 -0.03619 -0.03624 0.34149 D37 -1.44624 0.01008 0.00000 0.10138 0.10148 -1.34476 D38 0.29828 0.00526 0.00000 0.07983 0.07988 0.37816 D39 3.09842 0.00333 0.00000 0.04692 0.04710 -3.13766 D40 1.40585 0.00620 0.00000 0.05993 0.05997 1.46582 D41 -3.13282 0.00137 0.00000 0.03838 0.03836 -3.09446 D42 -0.33267 -0.00056 0.00000 0.00547 0.00558 -0.32709 Item Value Threshold Converged? Maximum Force 0.010141 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.174394 0.001800 NO RMS Displacement 0.061744 0.001200 NO Predicted change in Energy=-1.026203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701308 2.731932 -0.011220 2 6 0 1.385063 1.534435 0.042332 3 6 0 0.929647 0.415081 -0.608029 4 6 0 -0.739395 -0.117246 0.895615 5 6 0 -0.520750 0.926592 1.759284 6 6 0 -0.939443 2.208628 1.466937 7 1 0 1.066593 3.598192 0.504755 8 1 0 2.099503 1.399835 0.837432 9 1 0 0.240515 0.806927 2.512198 10 1 0 -1.727607 2.357308 0.752510 11 1 0 -0.758890 3.015969 2.149337 12 1 0 0.014657 2.912988 -0.817100 13 1 0 1.473401 -0.508780 -0.567620 14 1 0 0.249889 0.515696 -1.433936 15 1 0 -1.519913 -0.048768 0.160483 16 1 0 -0.417965 -1.112015 1.136316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379996 0.000000 3 C 2.403356 1.372343 0.000000 4 C 3.319005 2.823024 2.308683 0.000000 5 C 2.808445 2.636194 2.823024 1.372343 0.000000 6 C 2.269550 2.808445 3.319005 2.403356 1.379996 7 H 1.072413 2.138773 3.374794 4.149559 3.351261 8 H 2.109417 1.077369 2.104200 3.219357 2.817711 9 H 3.207119 2.817711 3.219357 2.104200 1.077369 10 H 2.573569 3.296997 3.561504 2.668419 2.125335 11 H 2.623140 3.351261 4.149559 3.374794 2.138773 12 H 1.074111 2.125335 2.668419 3.561504 3.296997 13 H 3.377562 2.134144 1.072763 2.681571 3.383993 14 H 2.672004 2.122692 1.074392 2.608852 3.310495 15 H 3.563088 3.310495 2.608852 1.074392 2.122692 16 H 4.164798 3.383993 2.681571 1.072763 2.134144 6 7 8 9 10 6 C 0.000000 7 H 2.623140 0.000000 8 H 3.207119 2.451601 0.000000 9 H 2.109417 3.536014 2.571423 0.000000 10 H 1.074111 3.067365 3.945977 3.061648 0.000000 11 H 1.072413 2.525078 3.536014 2.451601 1.823013 12 H 2.573569 1.823013 3.061648 3.945977 2.409967 13 H 4.164798 4.264118 2.451324 3.568805 4.494847 14 H 3.563088 3.731932 3.059720 3.956878 3.476000 15 H 2.672004 4.484290 3.956878 3.059720 2.486530 16 H 3.377562 4.978839 3.568805 2.451324 3.728092 11 12 13 14 15 11 H 0.000000 12 H 3.067365 0.000000 13 H 4.978839 3.728092 0.000000 14 H 4.484290 2.486530 1.815774 0.000000 15 H 3.731932 3.476000 3.114750 2.448059 0.000000 16 H 4.264118 4.494847 2.616210 3.114750 1.815774 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195610 1.202742 1.134775 2 6 0 -0.452236 -0.001865 1.318097 3 6 0 0.195610 -1.200534 1.154342 4 6 0 0.195610 -1.200534 -1.154342 5 6 0 -0.452236 -0.001865 -1.318097 6 6 0 0.195610 1.202742 -1.134775 7 1 0 -0.323656 2.132317 1.262539 8 1 0 -1.529118 -0.002320 1.285711 9 1 0 -1.529118 -0.002320 -1.285711 10 1 0 1.266668 1.242974 -1.204984 11 1 0 -0.323656 2.132317 -1.262539 12 1 0 1.266668 1.242974 1.204984 13 1 0 -0.314674 -2.131548 1.308105 14 1 0 1.266878 -1.243484 1.224029 15 1 0 1.266878 -1.243484 -1.224029 16 1 0 -0.314674 -2.131548 -1.308105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045072 3.6396317 2.3573360 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6179952051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968421 0.000000 0.000000 -0.249320 Ang= -28.87 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593925383 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007649954 -0.005252190 0.013041531 2 6 0.003029212 0.003650237 -0.014401693 3 6 -0.001708322 -0.001706726 0.006985496 4 6 0.007224621 0.001142361 -0.001062214 5 6 -0.014916228 -0.002073311 0.001765398 6 6 0.014378692 0.001773662 -0.006804129 7 1 0.000815574 0.000093094 -0.001046773 8 1 0.003391590 0.001603908 -0.005018816 9 1 -0.005414547 -0.001204736 0.002914654 10 1 -0.000922689 0.000345448 0.001561262 11 1 -0.001053720 -0.000503102 0.000637279 12 1 0.001396863 0.001085250 -0.000528428 13 1 -0.000459476 -0.000043231 0.001638851 14 1 0.000060990 0.000211320 0.000342016 15 1 0.000248864 0.000271241 0.000172760 16 1 0.001578531 0.000606774 -0.000197195 ------------------------------------------------------------------- Cartesian Forces: Max 0.014916228 RMS 0.004950725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121423 RMS 0.002557593 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 --- -0.23282 0.00594 0.01527 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06215 0.06547 0.06887 0.07115 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08862 Eigenvalues --- 0.08961 0.09104 0.14358 0.15133 0.15166 Eigenvalues --- 0.15780 0.18397 0.31642 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38503 0.39045 0.40582 Eigenvalues --- 0.41658 0.514041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58916 -0.55171 -0.17027 -0.17027 0.16833 R1 D35 D17 D36 D20 1 0.16833 -0.14523 0.14523 -0.14125 0.14125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16833 0.00237 -0.23282 2 R2 -0.57737 -0.55171 0.00000 0.00594 3 R3 0.00432 -0.00503 -0.01612 0.01527 4 R4 0.00322 -0.00472 0.00000 0.01604 5 R5 -0.05349 -0.17027 0.00000 0.01977 6 R6 0.00016 0.02177 0.00608 0.02300 7 R7 0.58101 0.58916 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 -0.00519 0.06215 13 R13 0.05439 0.16833 -0.00042 0.06547 14 R14 0.00016 0.02177 -0.00139 0.06887 15 R15 0.00322 -0.00472 0.00000 0.07115 16 R16 0.00432 -0.00503 0.00000 0.07923 17 A1 0.10798 0.10717 -0.00024 0.07997 18 A2 -0.02940 -0.02258 0.00000 0.08015 19 A3 -0.00961 -0.01989 0.00015 0.08059 20 A4 0.04057 0.00406 0.00000 0.08862 21 A5 0.00324 0.02007 0.00033 0.08961 22 A6 -0.01701 -0.00601 -0.00013 0.09104 23 A7 0.00036 -0.04671 0.00000 0.14358 24 A8 -0.00861 0.02899 0.00000 0.15133 25 A9 0.00877 0.01483 0.00118 0.15166 26 A10 -0.11127 -0.09739 -0.00550 0.15780 27 A11 0.03072 0.02381 0.00000 0.18397 28 A12 0.00903 0.01811 0.00497 0.31642 29 A13 -0.03871 -0.03025 -0.00031 0.34425 30 A14 0.00082 0.00408 0.00000 0.34437 31 A15 0.01720 0.00543 0.00000 0.34437 32 A16 -0.11127 -0.09739 -0.00012 0.34438 33 A17 0.00082 0.00408 0.00000 0.34441 34 A18 -0.03871 -0.03025 0.00000 0.34441 35 A19 0.00903 0.01811 -0.00021 0.34444 36 A20 0.03072 0.02381 -0.00036 0.34466 37 A21 0.01720 0.00543 0.00000 0.34598 38 A22 0.00036 -0.04671 0.00000 0.38503 39 A23 0.00877 0.01483 0.00483 0.39045 40 A24 -0.00861 0.02899 0.00000 0.40582 41 A25 0.10798 0.10717 0.00024 0.41658 42 A26 0.00324 0.02007 -0.01276 0.51404 43 A27 0.04057 0.00406 0.000001000.00000 44 A28 -0.00961 -0.01989 0.000001000.00000 45 A29 -0.02940 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00601 0.000001000.00000 47 D1 0.06261 0.05954 0.000001000.00000 48 D2 0.05927 0.06606 0.000001000.00000 49 D3 0.17266 0.12723 0.000001000.00000 50 D4 0.16932 0.13375 0.000001000.00000 51 D5 -0.00302 -0.02302 0.000001000.00000 52 D6 -0.00636 -0.01649 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00752 -0.00016 0.000001000.00000 55 D9 0.00375 0.00202 0.000001000.00000 56 D10 -0.00375 -0.00202 0.000001000.00000 57 D11 -0.01127 -0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00752 0.00016 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 0.00218 0.000001000.00000 62 D16 0.05655 0.05205 0.000001000.00000 63 D17 0.16702 0.14523 0.000001000.00000 64 D18 -0.00714 0.00234 0.000001000.00000 65 D19 0.05674 0.04806 0.000001000.00000 66 D20 0.16721 0.14125 0.000001000.00000 67 D21 -0.00695 -0.00165 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00701 0.00486 0.000001000.00000 70 D24 0.00511 0.00682 0.000001000.00000 71 D25 -0.00511 -0.00682 0.000001000.00000 72 D26 -0.01212 -0.00196 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00701 -0.00486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 0.00196 0.000001000.00000 77 D31 -0.05655 -0.05205 0.000001000.00000 78 D32 -0.05674 -0.04806 0.000001000.00000 79 D33 0.00714 -0.00234 0.000001000.00000 80 D34 0.00695 0.00165 0.000001000.00000 81 D35 -0.16702 -0.14523 0.000001000.00000 82 D36 -0.16721 -0.14125 0.000001000.00000 83 D37 -0.06261 -0.05954 0.000001000.00000 84 D38 0.00302 0.02302 0.000001000.00000 85 D39 -0.17266 -0.12723 0.000001000.00000 86 D40 -0.05927 -0.06606 0.000001000.00000 87 D41 0.00636 0.01649 0.000001000.00000 88 D42 -0.16932 -0.13375 0.000001000.00000 RFO step: Lambda0=2.403053952D-05 Lambda=-1.17297502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05810066 RMS(Int)= 0.00208163 Iteration 2 RMS(Cart)= 0.00297910 RMS(Int)= 0.00051819 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00051817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051817 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R2 4.28883 -0.00214 0.00000 -0.16758 -0.16757 4.12126 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 2.59335 -0.00223 0.00000 0.00365 0.00365 2.59701 R6 2.03593 -0.00166 0.00000 0.00011 0.00011 2.03604 R7 4.36278 0.00059 0.00000 -0.18980 -0.18981 4.17297 R8 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R9 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R10 2.59335 -0.00223 0.00000 0.00365 0.00365 2.59701 R11 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R13 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R14 2.03593 -0.00166 0.00000 0.00011 0.00011 2.03604 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 1.70403 0.00362 0.00000 0.05576 0.05518 1.75921 A2 2.11006 -0.00088 0.00000 -0.00673 -0.00867 2.10139 A3 2.08533 -0.00001 0.00000 -0.00436 -0.00420 2.08114 A4 1.69022 0.00283 0.00000 0.03145 0.03151 1.72172 A5 1.63621 -0.00392 0.00000 -0.03256 -0.03225 1.60396 A6 2.02926 -0.00010 0.00000 -0.00961 -0.00965 2.01961 A7 2.12348 0.00254 0.00000 -0.00876 -0.00917 2.11431 A8 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69041 0.00313 0.00000 0.06022 0.05961 1.75002 A11 2.11341 -0.00065 0.00000 -0.00490 -0.00588 2.10753 A12 2.09195 -0.00013 0.00000 -0.00433 -0.00337 2.08858 A13 1.71463 0.00167 0.00000 0.01103 0.01104 1.72566 A14 1.63570 -0.00482 0.00000 -0.05622 -0.05589 1.57982 A15 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A16 1.69041 0.00313 0.00000 0.06022 0.05961 1.75002 A17 1.63570 -0.00482 0.00000 -0.05622 -0.05589 1.57982 A18 1.71463 0.00167 0.00000 0.01103 0.01104 1.72566 A19 2.09195 -0.00013 0.00000 -0.00433 -0.00337 2.08858 A20 2.11341 -0.00065 0.00000 -0.00490 -0.00588 2.10753 A21 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A22 2.12348 0.00254 0.00000 -0.00876 -0.00917 2.11431 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70403 0.00362 0.00000 0.05576 0.05518 1.75921 A26 1.63621 -0.00392 0.00000 -0.03256 -0.03225 1.60396 A27 1.69022 0.00283 0.00000 0.03145 0.03151 1.72172 A28 2.08533 -0.00001 0.00000 -0.00436 -0.00420 2.08114 A29 2.11006 -0.00088 0.00000 -0.00673 -0.00867 2.10139 A30 2.02926 -0.00010 0.00000 -0.00961 -0.00965 2.01961 D1 1.34476 -0.00689 0.00000 -0.10729 -0.10734 1.23741 D2 -1.46582 -0.00441 0.00000 -0.06932 -0.06931 -1.53513 D3 3.13766 -0.00140 0.00000 -0.03559 -0.03592 3.10174 D4 0.32709 0.00108 0.00000 0.00238 0.00211 0.32920 D5 -0.37816 -0.00444 0.00000 -0.10126 -0.10117 -0.47933 D6 3.09446 -0.00196 0.00000 -0.06329 -0.06314 3.03132 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10177 0.00021 0.00000 0.00214 0.00290 -2.09888 D9 2.13873 0.00059 0.00000 0.01315 0.01453 2.15326 D10 -2.13873 -0.00059 0.00000 -0.01315 -0.01453 -2.15326 D11 2.04268 -0.00038 0.00000 -0.01101 -0.01163 2.03105 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10177 -0.00021 0.00000 -0.00214 -0.00290 2.09888 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04268 0.00038 0.00000 0.01101 0.01163 -2.03105 D16 -1.33735 0.00712 0.00000 0.10475 0.10483 -1.23252 D17 3.13159 0.00326 0.00000 0.05365 0.05384 -3.09775 D18 0.37828 0.00332 0.00000 0.07401 0.07399 0.45227 D19 1.47275 0.00461 0.00000 0.06644 0.06642 1.53917 D20 -0.34149 0.00075 0.00000 0.01534 0.01543 -0.32607 D21 -3.09481 0.00082 0.00000 0.03570 0.03558 -3.05922 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10637 -0.00053 0.00000 -0.00559 -0.00658 2.09979 D24 -2.14472 -0.00050 0.00000 -0.01259 -0.01353 -2.15824 D25 2.14472 0.00050 0.00000 0.01259 0.01353 2.15824 D26 -2.03210 -0.00003 0.00000 0.00700 0.00695 -2.02515 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10637 0.00053 0.00000 0.00559 0.00658 -2.09979 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 1.33735 -0.00712 0.00000 -0.10475 -0.10483 1.23252 D32 -1.47275 -0.00461 0.00000 -0.06644 -0.06642 -1.53917 D33 -0.37828 -0.00332 0.00000 -0.07401 -0.07399 -0.45227 D34 3.09481 -0.00082 0.00000 -0.03570 -0.03558 3.05922 D35 -3.13159 -0.00326 0.00000 -0.05365 -0.05384 3.09775 D36 0.34149 -0.00075 0.00000 -0.01534 -0.01543 0.32607 D37 -1.34476 0.00689 0.00000 0.10729 0.10734 -1.23741 D38 0.37816 0.00444 0.00000 0.10126 0.10117 0.47933 D39 -3.13766 0.00140 0.00000 0.03559 0.03592 -3.10174 D40 1.46582 0.00441 0.00000 0.06932 0.06931 1.53513 D41 -3.09446 0.00196 0.00000 0.06329 0.06314 -3.03132 D42 -0.32709 -0.00108 0.00000 -0.00238 -0.00211 -0.32920 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.187762 0.001800 NO RMS Displacement 0.057923 0.001200 NO Predicted change in Energy=-6.590444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673834 2.718681 0.021667 2 6 0 1.398344 1.542992 0.012489 3 6 0 0.897303 0.403952 -0.570761 4 6 0 -0.699125 -0.105215 0.867465 5 6 0 -0.552308 0.920848 1.769836 6 6 0 -0.902811 2.215823 1.442071 7 1 0 1.060583 3.590843 0.512084 8 1 0 2.178768 1.431280 0.746866 9 1 0 0.141156 0.781400 2.582556 10 1 0 -1.667626 2.382152 0.706686 11 1 0 -0.749266 3.013607 2.142582 12 1 0 -0.039495 2.901431 -0.760101 13 1 0 1.447895 -0.516087 -0.539362 14 1 0 0.173777 0.485129 -1.360007 15 1 0 -1.436656 -0.028505 0.090836 16 1 0 -0.387764 -1.101555 1.114387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381029 0.000000 3 C 2.399767 1.374276 0.000000 4 C 3.251889 2.801240 2.208241 0.000000 5 C 2.791365 2.698216 2.801240 1.374276 0.000000 6 C 2.180877 2.791365 3.251889 2.399767 1.381029 7 H 1.072730 2.134800 3.369791 4.108980 3.363366 8 H 2.109061 1.077428 2.105634 3.264603 2.960707 9 H 3.254989 2.960707 3.264603 2.105634 1.077428 10 H 2.462709 3.253654 3.481954 2.674105 2.123589 11 H 2.571084 3.363366 4.108980 3.369791 2.134800 12 H 1.073964 2.123589 2.674105 3.481954 3.253654 13 H 3.373077 2.132324 1.072665 2.599553 3.376091 14 H 2.673544 2.121883 1.073773 2.464162 3.242370 15 H 3.464965 3.242370 2.464162 1.073773 2.121883 16 H 4.112813 3.376091 2.599553 1.072665 2.132324 6 7 8 9 10 6 C 0.000000 7 H 2.571084 0.000000 8 H 3.254989 2.443189 0.000000 9 H 2.109061 3.609040 2.818504 0.000000 10 H 1.073964 2.990306 3.962388 3.058265 0.000000 11 H 1.072730 2.503454 3.609040 2.443189 1.817668 12 H 2.462709 1.817668 3.058265 3.962388 2.252094 13 H 4.112813 4.257045 2.445567 3.624557 4.433835 14 H 3.464965 3.733177 3.058448 3.953813 3.355693 15 H 2.673544 4.417390 3.953813 3.058448 2.498777 16 H 3.373077 4.947634 3.624557 2.445567 3.733696 11 12 13 14 15 11 H 0.000000 12 H 2.990306 0.000000 13 H 4.947634 3.733696 0.000000 14 H 4.417390 2.498777 1.816389 0.000000 15 H 3.733177 3.355693 2.992577 2.227612 0.000000 16 H 4.257045 4.433835 2.539154 2.992577 1.816389 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189225 1.200640 1.090438 2 6 0 -0.439103 -0.001664 1.349108 3 6 0 0.189225 -1.199087 1.104121 4 6 0 0.189225 -1.199087 -1.104121 5 6 0 -0.439103 -0.001664 -1.349108 6 6 0 0.189225 1.200640 -1.090438 7 1 0 -0.325510 2.127886 1.251727 8 1 0 -1.514850 -0.000454 1.409252 9 1 0 -1.514850 -0.000454 -1.409252 10 1 0 1.261437 1.250549 -1.126047 11 1 0 -0.325510 2.127886 -1.251727 12 1 0 1.261437 1.250549 1.126047 13 1 0 -0.318988 -2.129116 1.269577 14 1 0 1.261831 -1.248198 1.113806 15 1 0 1.261831 -1.248198 -1.113806 16 1 0 -0.318988 -2.129116 -1.269577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341125 3.7506432 2.3996547 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0299503083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600095413 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005648191 -0.001742771 0.009337184 2 6 0.001031906 0.000620442 -0.008629105 3 6 0.000224705 -0.001067745 0.004733549 4 6 0.004803388 0.000392588 0.000608602 5 6 -0.008379626 -0.002381287 -0.000150233 6 6 0.009629655 0.003129970 -0.004426664 7 1 0.000862193 0.000512809 -0.001209787 8 1 0.001917588 0.000931345 -0.003867341 9 1 -0.004039223 -0.000968530 0.001499165 10 1 -0.001768361 -0.000059233 0.002078628 11 1 -0.001349269 -0.000192519 0.000782525 12 1 0.002057281 0.001160924 -0.001367902 13 1 0.000446912 0.000054364 -0.000149269 14 1 0.002173629 0.000508515 -0.001609517 15 1 -0.001783656 -0.000753628 0.001955611 16 1 -0.000178931 -0.000145244 0.000414554 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629655 RMS 0.003284125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497912 RMS 0.001553902 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 --- -0.23201 0.00590 0.01501 0.01632 0.01994 Eigenvalues --- 0.02364 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06746 0.06826 Eigenvalues --- 0.07976 0.08118 0.08173 0.08204 0.08645 Eigenvalues --- 0.09326 0.09487 0.14953 0.14970 0.15188 Eigenvalues --- 0.15913 0.18810 0.31458 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34467 0.34598 0.38468 0.38975 0.40585 Eigenvalues --- 0.41613 0.511821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57857 -0.56755 -0.16941 -0.16941 0.16768 R1 D35 D17 D36 D20 1 0.16768 -0.14656 0.14656 -0.14114 0.14114 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.16768 0.00420 -0.23201 2 R2 -0.57811 -0.56755 0.00000 0.00590 3 R3 0.00429 -0.00504 0.00000 0.01501 4 R4 0.00319 -0.00472 -0.00794 0.01632 5 R5 -0.05327 -0.16941 0.00000 0.01994 6 R6 0.00014 0.02198 0.00343 0.02364 7 R7 0.58312 0.57857 0.00000 0.03969 8 R8 -0.00390 -0.00601 0.00000 0.05144 9 R9 -0.00282 -0.00218 -0.00009 0.05177 10 R10 -0.05327 -0.16941 0.00000 0.06020 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00390 -0.00601 0.00027 0.06388 13 R13 0.05403 0.16768 0.00056 0.06510 14 R14 0.00014 0.02198 0.00000 0.06746 15 R15 0.00319 -0.00472 0.00082 0.06826 16 R16 0.00429 -0.00504 0.00000 0.07976 17 A1 0.10788 0.11044 0.00036 0.08118 18 A2 -0.03646 -0.02859 0.00000 0.08173 19 A3 -0.01119 -0.02139 -0.00043 0.08204 20 A4 0.04147 0.00696 0.00000 0.08645 21 A5 0.00305 0.01729 0.00115 0.09326 22 A6 -0.01831 -0.00838 0.00098 0.09487 23 A7 0.00032 -0.04549 0.00000 0.14953 24 A8 -0.00780 0.02811 0.00025 0.14970 25 A9 0.00804 0.01349 0.00000 0.15188 26 A10 -0.11131 -0.08935 -0.00280 0.15913 27 A11 0.03553 0.02592 0.00000 0.18810 28 A12 0.00807 0.01762 0.00436 0.31458 29 A13 -0.03967 -0.03313 -0.00007 0.34425 30 A14 0.00112 -0.00053 0.00000 0.34437 31 A15 0.01674 0.00602 0.00000 0.34437 32 A16 -0.11131 -0.08935 -0.00010 0.34438 33 A17 0.00112 -0.00053 0.00000 0.34441 34 A18 -0.03967 -0.03313 0.00000 0.34441 35 A19 0.00807 0.01762 -0.00035 0.34444 36 A20 0.03553 0.02592 0.00019 0.34467 37 A21 0.01674 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04549 0.00000 0.38468 39 A23 0.00804 0.01349 0.00534 0.38975 40 A24 -0.00780 0.02811 0.00000 0.40585 41 A25 0.10788 0.11044 0.00246 0.41613 42 A26 0.00305 0.01729 -0.00740 0.51182 43 A27 0.04147 0.00696 0.000001000.00000 44 A28 -0.01119 -0.02139 0.000001000.00000 45 A29 -0.03646 -0.02859 0.000001000.00000 46 A30 -0.01831 -0.00838 0.000001000.00000 47 D1 0.06163 0.05145 0.000001000.00000 48 D2 0.05828 0.05979 0.000001000.00000 49 D3 0.17080 0.12323 0.000001000.00000 50 D4 0.16744 0.13156 0.000001000.00000 51 D5 -0.00295 -0.02863 0.000001000.00000 52 D6 -0.00630 -0.02029 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00536 0.00134 0.000001000.00000 55 D9 0.00804 0.00586 0.000001000.00000 56 D10 -0.00804 -0.00586 0.000001000.00000 57 D11 -0.01340 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00536 -0.00134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01340 0.00453 0.000001000.00000 62 D16 0.05512 0.05522 0.000001000.00000 63 D17 0.16575 0.14656 0.000001000.00000 64 D18 -0.00769 0.00587 0.000001000.00000 65 D19 0.05525 0.04980 0.000001000.00000 66 D20 0.16588 0.14114 0.000001000.00000 67 D21 -0.00756 0.00046 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00445 0.00751 0.000001000.00000 70 D24 0.00933 0.01067 0.000001000.00000 71 D25 -0.00933 -0.01067 0.000001000.00000 72 D26 -0.01378 -0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00445 -0.00751 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01378 0.00316 0.000001000.00000 77 D31 -0.05512 -0.05522 0.000001000.00000 78 D32 -0.05525 -0.04980 0.000001000.00000 79 D33 0.00769 -0.00587 0.000001000.00000 80 D34 0.00756 -0.00046 0.000001000.00000 81 D35 -0.16575 -0.14656 0.000001000.00000 82 D36 -0.16588 -0.14114 0.000001000.00000 83 D37 -0.06163 -0.05145 0.000001000.00000 84 D38 0.00295 0.02863 0.000001000.00000 85 D39 -0.17080 -0.12323 0.000001000.00000 86 D40 -0.05828 -0.05979 0.000001000.00000 87 D41 0.00630 0.02029 0.000001000.00000 88 D42 -0.16744 -0.13156 0.000001000.00000 RFO step: Lambda0=7.589010723D-05 Lambda=-3.88780601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03807396 RMS(Int)= 0.00140764 Iteration 2 RMS(Cart)= 0.00188102 RMS(Int)= 0.00052699 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00052699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052699 ClnCor: largest displacement from symmetrization is 9.80D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R2 4.12126 -0.00026 0.00000 -0.11305 -0.11302 4.00824 R3 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60834 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R7 4.17297 0.00450 0.00000 -0.15036 -0.15040 4.02257 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60834 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R13 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 A1 1.75921 0.00170 0.00000 0.04040 0.03983 1.79904 A2 2.10139 -0.00060 0.00000 -0.00820 -0.00982 2.09156 A3 2.08114 -0.00036 0.00000 -0.00919 -0.00997 2.07117 A4 1.72172 0.00188 0.00000 0.03124 0.03141 1.75313 A5 1.60396 -0.00080 0.00000 0.00335 0.00369 1.60765 A6 2.01961 -0.00026 0.00000 -0.01523 -0.01601 2.00361 A7 2.11431 0.00228 0.00000 -0.00541 -0.00574 2.10857 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 1.75002 0.00095 0.00000 0.04741 0.04678 1.79680 A11 2.10753 -0.00037 0.00000 -0.00727 -0.00905 2.09848 A12 2.08858 -0.00048 0.00000 -0.01316 -0.01387 2.07470 A13 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A14 1.57982 -0.00072 0.00000 -0.00230 -0.00180 1.57801 A15 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00752 A16 1.75002 0.00095 0.00000 0.04741 0.04678 1.79680 A17 1.57982 -0.00072 0.00000 -0.00230 -0.00180 1.57801 A18 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A19 2.08858 -0.00048 0.00000 -0.01316 -0.01387 2.07470 A20 2.10753 -0.00037 0.00000 -0.00727 -0.00905 2.09848 A21 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00752 A22 2.11431 0.00228 0.00000 -0.00541 -0.00574 2.10857 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 1.75921 0.00170 0.00000 0.04040 0.03983 1.79904 A26 1.60396 -0.00080 0.00000 0.00335 0.00369 1.60765 A27 1.72172 0.00188 0.00000 0.03124 0.03141 1.75313 A28 2.08114 -0.00036 0.00000 -0.00919 -0.00997 2.07117 A29 2.10139 -0.00060 0.00000 -0.00820 -0.00982 2.09156 A30 2.01961 -0.00026 0.00000 -0.01523 -0.01601 2.00361 D1 1.23741 -0.00331 0.00000 -0.08500 -0.08513 1.15229 D2 -1.53513 -0.00219 0.00000 -0.06527 -0.06527 -1.60040 D3 3.10174 -0.00011 0.00000 -0.02292 -0.02339 3.07835 D4 0.32920 0.00101 0.00000 -0.00318 -0.00353 0.32567 D5 -0.47933 -0.00327 0.00000 -0.11041 -0.11014 -0.58946 D6 3.03132 -0.00216 0.00000 -0.09067 -0.09028 2.94104 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09888 0.00030 0.00000 0.00261 0.00283 -2.09604 D9 2.15326 0.00050 0.00000 0.01397 0.01462 2.16788 D10 -2.15326 -0.00050 0.00000 -0.01397 -0.01462 -2.16788 D11 2.03105 -0.00020 0.00000 -0.01137 -0.01179 2.01926 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09888 -0.00030 0.00000 -0.00261 -0.00283 2.09604 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03105 0.00020 0.00000 0.01137 0.01179 -2.01926 D16 -1.23252 0.00369 0.00000 0.08116 0.08139 -1.15112 D17 -3.09775 0.00101 0.00000 0.01692 0.01741 -3.08035 D18 0.45227 0.00329 0.00000 0.10336 0.10305 0.55533 D19 1.53917 0.00261 0.00000 0.06130 0.06140 1.60058 D20 -0.32607 -0.00006 0.00000 -0.00294 -0.00258 -0.32865 D21 -3.05922 0.00221 0.00000 0.08350 0.08306 -2.97616 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09979 -0.00054 0.00000 -0.00843 -0.00871 2.09107 D24 -2.15824 -0.00047 0.00000 -0.01607 -0.01686 -2.17511 D25 2.15824 0.00047 0.00000 0.01607 0.01686 2.17511 D26 -2.02515 -0.00007 0.00000 0.00764 0.00815 -2.01701 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09979 0.00054 0.00000 0.00843 0.00871 -2.09107 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02515 0.00007 0.00000 -0.00764 -0.00815 2.01701 D31 1.23252 -0.00369 0.00000 -0.08116 -0.08139 1.15112 D32 -1.53917 -0.00261 0.00000 -0.06130 -0.06140 -1.60058 D33 -0.45227 -0.00329 0.00000 -0.10336 -0.10305 -0.55533 D34 3.05922 -0.00221 0.00000 -0.08350 -0.08306 2.97616 D35 3.09775 -0.00101 0.00000 -0.01692 -0.01741 3.08035 D36 0.32607 0.00006 0.00000 0.00294 0.00258 0.32865 D37 -1.23741 0.00331 0.00000 0.08500 0.08513 -1.15229 D38 0.47933 0.00327 0.00000 0.11041 0.11014 0.58946 D39 -3.10174 0.00011 0.00000 0.02292 0.02339 -3.07835 D40 1.53513 0.00219 0.00000 0.06527 0.06527 1.60040 D41 -3.03132 0.00216 0.00000 0.09067 0.09028 -2.94104 D42 -0.32920 -0.00101 0.00000 0.00318 0.00353 -0.32567 Item Value Threshold Converged? Maximum Force 0.004498 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.171446 0.001800 NO RMS Displacement 0.037950 0.001200 NO Predicted change in Energy=-2.225096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656541 2.711867 0.045972 2 6 0 1.406396 1.550475 -0.013568 3 6 0 0.873718 0.391207 -0.540355 4 6 0 -0.665174 -0.099610 0.846037 5 6 0 -0.579705 0.917025 1.775715 6 6 0 -0.876869 2.222799 1.427424 7 1 0 1.065648 3.588610 0.511545 8 1 0 2.239562 1.459260 0.663353 9 1 0 0.050431 0.761055 2.635547 10 1 0 -1.645025 2.399391 0.698038 11 1 0 -0.749259 3.009761 2.146599 12 1 0 -0.054409 2.906705 -0.734952 13 1 0 1.443426 -0.518393 -0.530827 14 1 0 0.150088 0.465287 -1.329247 15 1 0 -1.400001 -0.029101 0.067233 16 1 0 -0.378755 -1.099563 1.110780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383712 0.000000 3 C 2.403416 1.380273 0.000000 4 C 3.208027 2.784439 2.128655 0.000000 5 C 2.782405 2.747251 2.784439 1.380273 0.000000 6 C 2.121072 2.782405 3.208027 2.403416 1.383712 7 H 1.073688 2.132099 3.371456 4.087860 3.382703 8 H 2.110957 1.077361 2.110730 3.301657 3.078901 9 H 3.298323 3.078901 3.301657 2.110730 1.077361 10 H 2.412475 3.246261 3.451157 2.688311 2.119836 11 H 2.545122 3.382703 4.087860 3.371456 2.132099 12 H 1.073896 2.119836 2.688311 3.451157 3.246261 13 H 3.374384 2.132872 1.073327 2.552906 3.387274 14 H 2.682320 2.118243 1.073069 2.390736 3.221405 15 H 3.426766 3.221405 2.390736 1.073069 2.118243 16 H 4.090556 3.387274 2.552906 1.073327 2.132872 6 7 8 9 10 6 C 0.000000 7 H 2.545122 0.000000 8 H 3.298323 2.436237 0.000000 9 H 2.110957 3.679283 3.028091 0.000000 10 H 1.073896 2.965935 3.996882 3.051664 0.000000 11 H 1.073688 2.510449 3.679283 2.436237 1.809219 12 H 2.412475 1.809219 3.051664 3.996882 2.200201 13 H 4.090556 4.254025 2.443565 3.688272 4.422907 14 H 3.426766 3.739240 3.053578 3.977059 3.327623 15 H 2.682320 4.400531 3.977059 3.053578 2.521018 16 H 3.374384 4.942100 3.688272 2.443565 3.743858 11 12 13 14 15 11 H 0.000000 12 H 2.965935 0.000000 13 H 4.942100 3.743858 0.000000 14 H 4.400531 2.521018 1.810476 0.000000 15 H 3.739240 3.327623 2.946551 2.144143 0.000000 16 H 4.254025 4.422907 2.520512 2.946551 1.810476 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182311 1.201953 1.060536 2 6 0 -0.425110 -0.001241 1.373626 3 6 0 0.182311 -1.201460 1.064327 4 6 0 0.182311 -1.201460 -1.064327 5 6 0 -0.425110 -0.001241 -1.373626 6 6 0 0.182311 1.201953 -1.060536 7 1 0 -0.329643 2.125427 1.255225 8 1 0 -1.493280 0.000759 1.514045 9 1 0 -1.493280 0.000759 -1.514045 10 1 0 1.253689 1.263876 -1.100101 11 1 0 -0.329643 2.125427 -1.255225 12 1 0 1.253689 1.263876 1.100101 13 1 0 -0.321750 -2.128588 1.260256 14 1 0 1.253914 -1.256985 1.072072 15 1 0 1.253914 -1.256985 -1.072072 16 1 0 -0.321750 -2.128588 -1.260256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470036 3.8169250 2.4160199 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6680563952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602329817 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360539 -0.000194832 0.002833134 2 6 -0.000553682 -0.000430109 -0.003427447 3 6 0.002956077 0.001128999 0.001035416 4 6 0.000464787 0.000334423 0.003279824 5 6 -0.003059167 -0.001229212 -0.001170249 6 6 0.002749250 0.000797009 0.000031517 7 1 0.000524818 0.000156570 -0.000453419 8 1 0.000213473 0.000127931 -0.001887700 9 1 -0.001829969 -0.000523808 -0.000046758 10 1 -0.000832955 0.000088555 0.000454564 11 1 -0.000502952 -0.000171228 0.000472501 12 1 0.000436263 0.000493361 -0.000688878 13 1 0.000521033 0.000063185 -0.000093213 14 1 0.001530786 0.000335153 -0.002064053 15 1 -0.002124784 -0.000830761 0.001229259 16 1 -0.000132440 -0.000145235 0.000495503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427447 RMS 0.001347187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717337 RMS 0.000975224 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 --- -0.23134 0.00588 0.01416 0.01661 0.02002 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06910 Eigenvalues --- 0.07881 0.08178 0.08230 0.08265 0.08661 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15836 Eigenvalues --- 0.16048 0.19133 0.31233 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38455 0.38821 0.40625 Eigenvalues --- 0.41539 0.508951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58108 -0.56911 0.16804 0.16804 -0.16753 R1 D35 D17 D36 D20 1 -0.16753 0.14561 -0.14561 0.13938 -0.13938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 -0.16753 -0.00330 -0.23134 2 R2 -0.58135 0.58108 0.00000 0.00588 3 R3 0.00414 0.00495 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01661 5 R5 -0.05324 0.16804 0.00000 0.02002 6 R6 0.00003 -0.02216 -0.00062 0.02377 7 R7 0.58279 -0.56911 0.00000 0.04093 8 R8 -0.00405 0.00596 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 0.00596 0.00000 0.06400 13 R13 0.05339 -0.16753 -0.00112 0.06475 14 R14 0.00003 -0.02216 0.00000 0.06572 15 R15 0.00305 0.00475 0.00231 0.06910 16 R16 0.00414 0.00495 0.00000 0.07881 17 A1 0.10926 -0.11324 0.00049 0.08178 18 A2 -0.04327 0.03495 -0.00105 0.08230 19 A3 -0.01492 0.02540 0.00000 0.08265 20 A4 0.04228 -0.01039 0.00000 0.08661 21 A5 0.00168 -0.01701 0.00170 0.09646 22 A6 -0.02104 0.01244 0.00047 0.09852 23 A7 0.00001 0.04438 0.00000 0.14858 24 A8 -0.00707 -0.02764 -0.00007 0.14858 25 A9 0.00720 -0.01226 0.00000 0.15836 26 A10 -0.11006 0.08305 -0.00106 0.16048 27 A11 0.04260 -0.02971 0.00000 0.19133 28 A12 0.01198 -0.01978 0.00286 0.31233 29 A13 -0.04127 0.03368 0.00070 0.34426 30 A14 -0.00081 0.00181 0.00000 0.34437 31 A15 0.01941 -0.00819 0.00000 0.34437 32 A16 -0.11006 0.08305 0.00027 0.34439 33 A17 -0.00081 0.00181 0.00000 0.34441 34 A18 -0.04127 0.03368 0.00000 0.34441 35 A19 0.01198 -0.01978 0.00050 0.34446 36 A20 0.04260 -0.02971 0.00029 0.34467 37 A21 0.01941 -0.00819 0.00000 0.34598 38 A22 0.00001 0.04438 0.00000 0.38455 39 A23 0.00720 -0.01226 0.00308 0.38821 40 A24 -0.00707 -0.02764 0.00000 0.40625 41 A25 0.10926 -0.11324 0.00160 0.41539 42 A26 0.00168 -0.01701 -0.00575 0.50895 43 A27 0.04228 -0.01039 0.000001000.00000 44 A28 -0.01492 0.02540 0.000001000.00000 45 A29 -0.04327 0.03495 0.000001000.00000 46 A30 -0.02104 0.01244 0.000001000.00000 47 D1 0.05772 -0.04333 0.000001000.00000 48 D2 0.05579 -0.05281 0.000001000.00000 49 D3 0.16654 -0.11917 0.000001000.00000 50 D4 0.16461 -0.12866 0.000001000.00000 51 D5 -0.00436 0.03584 0.000001000.00000 52 D6 -0.00629 0.02636 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00430 -0.00146 0.000001000.00000 55 D9 0.01141 -0.00908 0.000001000.00000 56 D10 -0.01141 0.00908 0.000001000.00000 57 D11 -0.01571 0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00430 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01571 -0.00762 0.000001000.00000 62 D16 0.05606 -0.05856 0.000001000.00000 63 D17 0.16574 -0.14561 0.000001000.00000 64 D18 -0.00592 -0.01368 0.000001000.00000 65 D19 0.05492 -0.05232 0.000001000.00000 66 D20 0.16459 -0.13938 0.000001000.00000 67 D21 -0.00707 -0.00744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00322 -0.00836 0.000001000.00000 70 D24 0.01244 -0.01309 0.000001000.00000 71 D25 -0.01244 0.01309 0.000001000.00000 72 D26 -0.01567 0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00322 0.00836 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01567 -0.00473 0.000001000.00000 77 D31 -0.05606 0.05856 0.000001000.00000 78 D32 -0.05492 0.05232 0.000001000.00000 79 D33 0.00592 0.01368 0.000001000.00000 80 D34 0.00707 0.00744 0.000001000.00000 81 D35 -0.16574 0.14561 0.000001000.00000 82 D36 -0.16459 0.13938 0.000001000.00000 83 D37 -0.05772 0.04333 0.000001000.00000 84 D38 0.00436 -0.03584 0.000001000.00000 85 D39 -0.16654 0.11917 0.000001000.00000 86 D40 -0.05579 0.05281 0.000001000.00000 87 D41 0.00629 -0.02636 0.000001000.00000 88 D42 -0.16461 0.12866 0.000001000.00000 RFO step: Lambda0=4.702558485D-05 Lambda=-5.31487367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044698 RMS(Int)= 0.00014972 Iteration 2 RMS(Cart)= 0.00012418 RMS(Int)= 0.00010051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010051 ClnCor: largest displacement from symmetrization is 6.94D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00048 0.00000 -0.00081 -0.00081 2.61403 R2 4.00824 0.00157 0.00000 0.00030 0.00032 4.00856 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 2.60834 -0.00151 0.00000 0.00418 0.00417 2.61251 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02257 0.00572 0.00000 -0.02024 -0.02026 4.00232 R8 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R9 2.02781 0.00051 0.00000 0.00184 0.00184 2.02965 R10 2.60834 -0.00151 0.00000 0.00418 0.00417 2.61251 R11 2.02781 0.00051 0.00000 0.00184 0.00184 2.02965 R12 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R13 2.61484 0.00048 0.00000 -0.00081 -0.00081 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 1.79904 0.00038 0.00000 0.00542 0.00539 1.80443 A2 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A3 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A4 1.75313 0.00070 0.00000 0.00488 0.00491 1.75804 A5 1.60765 -0.00007 0.00000 0.00758 0.00758 1.61523 A6 2.00361 -0.00007 0.00000 -0.00415 -0.00421 1.99940 A7 2.10857 0.00183 0.00000 0.00110 0.00107 2.10963 A8 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A9 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 1.79680 -0.00026 0.00000 0.00903 0.00900 1.80580 A11 2.09848 -0.00031 0.00000 -0.00775 -0.00797 2.09051 A12 2.07470 -0.00033 0.00000 -0.00594 -0.00632 2.06839 A13 1.75437 0.00101 0.00000 0.01058 0.01067 1.76503 A14 1.57801 0.00089 0.00000 0.02419 0.02422 1.60223 A15 2.00752 -0.00011 0.00000 -0.00686 -0.00727 2.00024 A16 1.79680 -0.00026 0.00000 0.00903 0.00900 1.80580 A17 1.57801 0.00089 0.00000 0.02419 0.02422 1.60223 A18 1.75437 0.00101 0.00000 0.01058 0.01067 1.76503 A19 2.07470 -0.00033 0.00000 -0.00594 -0.00632 2.06839 A20 2.09848 -0.00031 0.00000 -0.00775 -0.00797 2.09051 A21 2.00752 -0.00011 0.00000 -0.00686 -0.00727 2.00024 A22 2.10857 0.00183 0.00000 0.00110 0.00107 2.10963 A23 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A24 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A25 1.79904 0.00038 0.00000 0.00542 0.00539 1.80443 A26 1.60765 -0.00007 0.00000 0.00758 0.00758 1.61523 A27 1.75313 0.00070 0.00000 0.00488 0.00491 1.75804 A28 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A29 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A30 2.00361 -0.00007 0.00000 -0.00415 -0.00421 1.99940 D1 1.15229 -0.00091 0.00000 -0.01618 -0.01620 1.13609 D2 -1.60040 -0.00049 0.00000 -0.01296 -0.01295 -1.61335 D3 3.07835 0.00006 0.00000 -0.00815 -0.00818 3.07017 D4 0.32567 0.00047 0.00000 -0.00492 -0.00494 0.32073 D5 -0.58946 -0.00103 0.00000 -0.02810 -0.02809 -0.61756 D6 2.94104 -0.00061 0.00000 -0.02487 -0.02485 2.91619 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09604 0.00002 0.00000 -0.00219 -0.00219 -2.09824 D9 2.16788 0.00002 0.00000 -0.00025 -0.00026 2.16763 D10 -2.16788 -0.00002 0.00000 0.00025 0.00026 -2.16763 D11 2.01926 0.00000 0.00000 -0.00194 -0.00194 2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09604 -0.00002 0.00000 0.00219 0.00219 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01926 0.00000 0.00000 0.00194 0.00194 -2.01732 D16 -1.15112 0.00124 0.00000 0.01430 0.01433 -1.13679 D17 -3.08035 0.00031 0.00000 -0.00170 -0.00159 -3.08193 D18 0.55533 0.00204 0.00000 0.04639 0.04629 0.60162 D19 1.60058 0.00089 0.00000 0.01146 0.01148 1.61205 D20 -0.32865 -0.00004 0.00000 -0.00454 -0.00444 -0.33309 D21 -2.97616 0.00169 0.00000 0.04355 0.04344 -2.93272 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09107 -0.00014 0.00000 0.00162 0.00167 2.09275 D24 -2.17511 0.00003 0.00000 0.00070 0.00078 -2.17433 D25 2.17511 -0.00003 0.00000 -0.00070 -0.00078 2.17433 D26 -2.01701 -0.00017 0.00000 0.00092 0.00089 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09107 0.00014 0.00000 -0.00162 -0.00167 -2.09275 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01701 0.00017 0.00000 -0.00092 -0.00089 2.01611 D31 1.15112 -0.00124 0.00000 -0.01430 -0.01433 1.13679 D32 -1.60058 -0.00089 0.00000 -0.01146 -0.01148 -1.61205 D33 -0.55533 -0.00204 0.00000 -0.04639 -0.04629 -0.60162 D34 2.97616 -0.00169 0.00000 -0.04355 -0.04344 2.93272 D35 3.08035 -0.00031 0.00000 0.00170 0.00159 3.08193 D36 0.32865 0.00004 0.00000 0.00454 0.00444 0.33309 D37 -1.15229 0.00091 0.00000 0.01618 0.01620 -1.13609 D38 0.58946 0.00103 0.00000 0.02810 0.02809 0.61756 D39 -3.07835 -0.00006 0.00000 0.00815 0.00818 -3.07017 D40 1.60040 0.00049 0.00000 0.01296 0.01295 1.61335 D41 -2.94104 0.00061 0.00000 0.02487 0.02485 -2.91619 D42 -0.32567 -0.00047 0.00000 0.00492 0.00494 -0.32073 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.038775 0.001800 NO RMS Displacement 0.010470 0.001200 NO Predicted change in Energy=-2.448734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657116 2.712626 0.046750 2 6 0 1.408417 1.553156 -0.021508 3 6 0 0.870414 0.388535 -0.536739 4 6 0 -0.660728 -0.099811 0.842672 5 6 0 -0.588167 0.916363 1.777220 6 6 0 -0.876415 2.223519 1.428312 7 1 0 1.072625 3.587717 0.510765 8 1 0 2.250543 1.464730 0.644029 9 1 0 0.029912 0.756478 2.644601 10 1 0 -1.651057 2.404436 0.705803 11 1 0 -0.750012 3.006402 2.152782 12 1 0 -0.048506 2.915557 -0.737940 13 1 0 1.450574 -0.515126 -0.530936 14 1 0 0.166061 0.462581 -1.344188 15 1 0 -1.413893 -0.041332 0.079196 16 1 0 -0.380271 -1.099058 1.118476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383286 0.000000 3 C 2.405692 1.382481 0.000000 4 C 3.206244 2.785761 2.117936 0.000000 5 C 2.787798 2.761752 2.785761 1.382481 0.000000 6 C 2.121239 2.787798 3.206244 2.405692 1.383286 7 H 1.074124 2.129673 3.372376 4.088097 3.390910 8 H 2.110212 1.077003 2.111199 3.311004 3.105335 9 H 3.311907 3.105335 3.311004 2.111199 1.077003 10 H 2.420123 3.257919 3.459131 2.696430 2.119441 11 H 2.549840 3.390910 4.088097 3.372376 2.129673 12 H 1.074626 2.119441 2.696430 3.459131 3.257919 13 H 3.373674 2.130513 1.073881 2.552818 3.396058 14 H 2.690454 2.117141 1.074044 2.404625 3.243141 15 H 3.445927 3.243141 2.404625 1.074044 2.117141 16 H 4.093129 3.396058 2.552818 1.073881 2.130513 6 7 8 9 10 6 C 0.000000 7 H 2.549840 0.000000 8 H 3.311907 2.431527 0.000000 9 H 2.110212 3.695459 3.071663 0.000000 10 H 1.074626 2.976010 4.013645 3.049649 0.000000 11 H 1.074124 2.521141 3.695459 2.431527 1.807760 12 H 2.420123 1.807760 3.049649 4.013645 2.216711 13 H 4.093129 4.249859 2.437277 3.703956 4.435480 14 H 3.445927 3.745555 3.049979 4.001918 3.357854 15 H 2.690454 4.420296 4.001918 3.049979 2.535875 16 H 3.373674 4.944298 3.703956 2.437277 3.749623 11 12 13 14 15 11 H 0.000000 12 H 2.976010 0.000000 13 H 4.944298 3.749623 0.000000 14 H 4.420296 2.535875 1.807557 0.000000 15 H 3.745555 3.357854 2.966801 2.185453 0.000000 16 H 4.249859 4.435480 2.532495 2.966801 1.807557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180874 1.202819 1.060620 2 6 0 -0.421151 -0.000710 1.380876 3 6 0 0.180874 -1.202872 1.058968 4 6 0 0.180874 -1.202872 -1.058968 5 6 0 -0.421151 -0.000710 -1.380876 6 6 0 0.180874 1.202819 -1.060620 7 1 0 -0.334457 2.123794 1.260570 8 1 0 -1.486947 0.000513 1.535831 9 1 0 -1.486947 0.000513 -1.535831 10 1 0 1.252268 1.271075 -1.108355 11 1 0 -0.334457 2.123794 -1.260570 12 1 0 1.252268 1.271075 1.108355 13 1 0 -0.327053 -2.126055 1.266247 14 1 0 1.252603 -1.264752 1.092726 15 1 0 1.252603 -1.264752 -1.092726 16 1 0 -0.327053 -2.126055 -1.266247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458454 3.8058536 2.4079514 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4533485663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602613385 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002013194 0.000291555 0.000101765 2 6 -0.001435180 0.000585910 -0.001161065 3 6 0.002230157 0.000280519 -0.000442041 4 6 -0.000610790 -0.000625577 0.002117376 5 6 -0.001223715 0.000653355 -0.001351574 6 6 -0.000092541 -0.000380051 0.001998827 7 1 0.000173225 -0.000004238 -0.000161723 8 1 -0.000064209 0.000021773 -0.000963838 9 1 -0.000911999 -0.000248623 -0.000200061 10 1 0.000536680 0.000173459 -0.000447914 11 1 -0.000158727 -0.000110111 0.000137333 12 1 -0.000503935 -0.000158437 0.000489578 13 1 0.000097133 -0.000088323 0.000281467 14 1 0.000063637 -0.000107797 -0.000463088 15 1 -0.000403035 -0.000256638 -0.000042662 16 1 0.000290105 -0.000026776 0.000107619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230157 RMS 0.000790100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212268 RMS 0.000538048 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 --- -0.23075 0.00587 0.01400 0.01432 0.02002 Eigenvalues --- 0.02405 0.04141 0.04849 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07146 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14846 0.14848 0.15940 Eigenvalues --- 0.16077 0.19188 0.31017 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34598 0.38466 0.38630 0.40649 Eigenvalues --- 0.41533 0.504491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58553 -0.56516 -0.16789 -0.16789 0.16768 R5 D35 D17 D36 D20 1 0.16768 0.14400 -0.14400 0.13772 -0.13772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 -0.16789 -0.00037 -0.23075 2 R2 -0.58339 0.58553 0.00000 0.00587 3 R3 0.00404 0.00489 0.00000 0.01400 4 R4 0.00296 0.00463 0.00082 0.01432 5 R5 -0.05329 0.16768 0.00000 0.02002 6 R6 -0.00004 -0.02263 0.00013 0.02405 7 R7 0.58161 -0.56516 0.00000 0.04141 8 R8 -0.00415 0.00605 0.00076 0.04849 9 R9 -0.00306 0.00257 0.00000 0.05296 10 R10 -0.05329 0.16768 -0.00013 0.06145 11 R11 -0.00306 0.00257 0.00000 0.06224 12 R12 -0.00415 0.00605 0.00000 0.06452 13 R13 0.05311 -0.16789 -0.00032 0.06504 14 R14 -0.00004 -0.02263 0.00000 0.06627 15 R15 0.00296 0.00463 0.00035 0.07146 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 0.11029 -0.11404 -0.00014 0.08176 18 A2 -0.04445 0.03630 0.00000 0.08253 19 A3 -0.01607 0.02701 -0.00058 0.08301 20 A4 0.04266 -0.01093 0.00000 0.08633 21 A5 0.00055 -0.01877 0.00007 0.09733 22 A6 -0.02181 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04595 -0.00004 0.14846 24 A8 -0.00693 -0.02841 0.00000 0.14848 25 A9 0.00692 -0.01291 0.00000 0.15940 26 A10 -0.10915 0.08164 -0.00021 0.16077 27 A11 0.04498 -0.03088 0.00000 0.19188 28 A12 0.01520 -0.02122 0.00226 0.31017 29 A13 -0.04238 0.03382 0.00044 0.34419 30 A14 -0.00186 -0.00023 0.00000 0.34437 31 A15 0.02147 -0.00934 0.00000 0.34437 32 A16 -0.10915 0.08164 -0.00014 0.34438 33 A17 -0.00186 -0.00023 0.00000 0.34441 34 A18 -0.04238 0.03382 0.00000 0.34441 35 A19 0.01520 -0.02122 -0.00001 0.34445 36 A20 0.04498 -0.03088 -0.00013 0.34468 37 A21 0.02147 -0.00934 0.00000 0.34598 38 A22 -0.00018 0.04595 0.00000 0.38466 39 A23 0.00692 -0.01291 -0.00228 0.38630 40 A24 -0.00693 -0.02841 0.00000 0.40649 41 A25 0.11029 -0.11404 0.00001 0.41533 42 A26 0.00055 -0.01877 -0.00358 0.50449 43 A27 0.04266 -0.01093 0.000001000.00000 44 A28 -0.01607 0.02701 0.000001000.00000 45 A29 -0.04445 0.03630 0.000001000.00000 46 A30 -0.02181 0.01380 0.000001000.00000 47 D1 0.05538 -0.04187 0.000001000.00000 48 D2 0.05443 -0.05148 0.000001000.00000 49 D3 0.16451 -0.11803 0.000001000.00000 50 D4 0.16356 -0.12764 0.000001000.00000 51 D5 -0.00580 0.03948 0.000001000.00000 52 D6 -0.00675 0.02988 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00433 -0.00090 0.000001000.00000 55 D9 0.01198 -0.00920 0.000001000.00000 56 D10 -0.01198 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 0.00433 0.00090 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 -0.05878 0.000001000.00000 63 D17 0.16616 -0.14400 0.000001000.00000 64 D18 -0.00413 -0.01788 0.000001000.00000 65 D19 0.05549 -0.05250 0.000001000.00000 66 D20 0.16411 -0.13772 0.000001000.00000 67 D21 -0.00619 -0.01159 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00369 -0.00799 0.000001000.00000 70 D24 0.01247 -0.01328 0.000001000.00000 71 D25 -0.01247 0.01328 0.000001000.00000 72 D26 -0.01616 0.00529 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00369 0.00799 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 0.05878 0.000001000.00000 78 D32 -0.05549 0.05250 0.000001000.00000 79 D33 0.00413 0.01788 0.000001000.00000 80 D34 0.00619 0.01159 0.000001000.00000 81 D35 -0.16616 0.14400 0.000001000.00000 82 D36 -0.16411 0.13772 0.000001000.00000 83 D37 -0.05538 0.04187 0.000001000.00000 84 D38 0.00580 -0.03948 0.000001000.00000 85 D39 -0.16451 0.11803 0.000001000.00000 86 D40 -0.05443 0.05148 0.000001000.00000 87 D41 0.00675 -0.02988 0.000001000.00000 88 D42 -0.16356 0.12764 0.000001000.00000 RFO step: Lambda0=5.857289881D-07 Lambda=-1.23770988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00749174 RMS(Int)= 0.00003909 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00053 -0.00053 2.61350 R2 4.00856 0.00135 0.00000 -0.00466 -0.00465 4.00391 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 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R6 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 R7 4.00232 0.00221 0.00000 -0.01212 -0.01213 3.99019 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R9 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R11 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R13 2.61403 -0.00047 0.00000 -0.00053 -0.00053 2.61350 R14 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 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 1.80443 0.00006 0.00000 0.00333 0.00329 1.80773 A2 2.08759 -0.00014 0.00000 -0.00021 -0.00021 2.08738 A3 2.07018 0.00021 0.00000 0.00109 0.00109 2.07127 A4 1.75804 0.00052 0.00000 0.00396 0.00397 1.76201 A5 1.61523 -0.00086 0.00000 -0.00901 -0.00899 1.60624 A6 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 A7 2.10963 0.00165 0.00000 0.00512 0.00510 2.11473 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05491 -0.00091 0.00000 -0.00354 -0.00354 2.05138 A10 1.80580 -0.00013 0.00000 0.00455 0.00451 1.81031 A11 2.09051 -0.00014 0.00000 -0.00416 -0.00417 2.08634 A12 2.06839 0.00012 0.00000 0.00108 0.00105 2.06943 A13 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A14 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60747 A15 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A16 1.80580 -0.00013 0.00000 0.00455 0.00451 1.81031 A17 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60747 A18 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A19 2.06839 0.00012 0.00000 0.00108 0.00105 2.06943 A20 2.09051 -0.00014 0.00000 -0.00416 -0.00417 2.08634 A21 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A22 2.10963 0.00165 0.00000 0.00512 0.00510 2.11473 A23 2.05491 -0.00091 0.00000 -0.00354 -0.00354 2.05138 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80443 0.00006 0.00000 0.00333 0.00329 1.80773 A26 1.61523 -0.00086 0.00000 -0.00901 -0.00899 1.60624 A27 1.75804 0.00052 0.00000 0.00396 0.00397 1.76201 A28 2.07018 0.00021 0.00000 0.00109 0.00109 2.07127 A29 2.08759 -0.00014 0.00000 -0.00021 -0.00021 2.08738 A30 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 D1 1.13609 -0.00077 0.00000 -0.01117 -0.01117 1.12492 D2 -1.61335 -0.00057 0.00000 -0.01153 -0.01153 -1.62488 D3 3.07017 -0.00014 0.00000 -0.00402 -0.00403 3.06614 D4 0.32073 0.00006 0.00000 -0.00438 -0.00439 0.31634 D5 -0.61756 0.00014 0.00000 -0.00282 -0.00282 -0.62037 D6 2.91619 0.00034 0.00000 -0.00318 -0.00317 2.91302 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00095 -2.09729 D9 2.16763 0.00009 0.00000 0.00272 0.00273 2.17036 D10 -2.16763 -0.00009 0.00000 -0.00272 -0.00273 -2.17036 D11 2.01732 -0.00006 0.00000 -0.00178 -0.00178 2.01554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00095 2.09729 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01732 0.00006 0.00000 0.00178 0.00178 -2.01554 D16 -1.13679 0.00087 0.00000 0.01055 0.01056 -1.12623 D17 -3.08193 0.00047 0.00000 0.00789 0.00792 -3.07402 D18 0.60162 0.00051 0.00000 0.01982 0.01982 0.62144 D19 1.61205 0.00071 0.00000 0.01143 0.01144 1.62349 D20 -0.33309 0.00031 0.00000 0.00878 0.00879 -0.32429 D21 -2.93272 0.00035 0.00000 0.02071 0.02070 -2.91202 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09275 0.00002 0.00000 0.00346 0.00347 2.09621 D24 -2.17433 0.00001 0.00000 0.00227 0.00227 -2.17205 D25 2.17433 -0.00001 0.00000 -0.00227 -0.00227 2.17205 D26 -2.01611 0.00001 0.00000 0.00119 0.00119 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09275 -0.00002 0.00000 -0.00346 -0.00347 -2.09621 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01611 -0.00001 0.00000 -0.00119 -0.00119 2.01492 D31 1.13679 -0.00087 0.00000 -0.01055 -0.01056 1.12623 D32 -1.61205 -0.00071 0.00000 -0.01143 -0.01144 -1.62349 D33 -0.60162 -0.00051 0.00000 -0.01982 -0.01982 -0.62144 D34 2.93272 -0.00035 0.00000 -0.02071 -0.02070 2.91202 D35 3.08193 -0.00047 0.00000 -0.00789 -0.00792 3.07402 D36 0.33309 -0.00031 0.00000 -0.00878 -0.00879 0.32429 D37 -1.13609 0.00077 0.00000 0.01117 0.01117 -1.12492 D38 0.61756 -0.00014 0.00000 0.00282 0.00282 0.62037 D39 -3.07017 0.00014 0.00000 0.00402 0.00403 -3.06614 D40 1.61335 0.00057 0.00000 0.01153 0.01153 1.62488 D41 -2.91619 -0.00034 0.00000 0.00318 0.00317 -2.91302 D42 -0.32073 -0.00006 0.00000 0.00438 0.00439 -0.31634 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.030058 0.001800 NO RMS Displacement 0.007497 0.001200 NO Predicted change in Energy=-6.196408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657246 2.714673 0.049511 2 6 0 1.406977 1.555054 -0.027241 3 6 0 0.868079 0.386272 -0.535204 4 6 0 -0.658423 -0.100593 0.840026 5 6 0 -0.594134 0.916816 1.775565 6 6 0 -0.874504 2.226134 1.429468 7 1 0 1.077452 3.588526 0.511846 8 1 0 2.256480 1.467641 0.628454 9 1 0 0.014006 0.752423 2.648704 10 1 0 -1.642643 2.413972 0.701799 11 1 0 -0.749482 3.005841 2.157735 12 1 0 -0.055837 2.920071 -0.727759 13 1 0 1.452977 -0.514723 -0.525214 14 1 0 0.168512 0.453744 -1.348342 15 1 0 -1.414969 -0.051294 0.078220 16 1 0 -0.375125 -1.097781 1.121727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383006 0.000000 3 C 2.409937 1.383650 0.000000 4 C 3.206498 2.785534 2.111517 0.000000 5 C 2.788819 2.768015 2.785534 1.383650 0.000000 6 C 2.118776 2.788819 3.206498 2.409937 1.383006 7 H 1.074218 2.129369 3.375586 4.090302 3.395471 8 H 2.108984 1.076676 2.109767 3.316742 3.121742 9 H 3.319638 3.121742 3.316742 2.109767 1.076676 10 H 2.409438 3.251066 3.456222 2.703856 2.119864 11 H 2.551132 3.395471 4.090302 3.375586 2.129369 12 H 1.074627 2.119864 2.703856 3.456222 3.251066 13 H 3.375278 2.129335 1.074243 2.548214 3.396108 14 H 2.702713 2.119431 1.074774 2.404177 3.248825 15 H 3.456224 3.248825 2.404177 1.074774 2.119431 16 H 4.092707 3.396108 2.548214 1.074243 2.129335 6 7 8 9 10 6 C 0.000000 7 H 2.551132 0.000000 8 H 3.319638 2.429374 0.000000 9 H 2.108984 3.706827 3.101876 0.000000 10 H 1.074627 2.968935 4.012989 3.048881 0.000000 11 H 1.074218 2.527086 3.706827 2.429374 1.807705 12 H 2.409438 1.807705 3.048881 4.012989 2.194932 13 H 4.092707 4.248902 2.430295 3.708106 4.434600 14 H 3.456224 3.756771 3.048823 4.011167 3.365391 15 H 2.702713 4.432662 4.011167 3.048823 2.553082 16 H 3.375278 4.944028 3.708106 2.430295 3.757041 11 12 13 14 15 11 H 0.000000 12 H 2.968935 0.000000 13 H 4.944028 3.757041 0.000000 14 H 4.432662 2.553082 1.807019 0.000000 15 H 3.756771 3.365391 2.967156 2.190333 0.000000 16 H 4.248902 4.434600 2.528701 2.967156 1.807019 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373408 1.159577 1.059388 2 6 0 -0.373408 -0.184792 1.384007 3 6 0 0.694799 -1.000681 1.055759 4 6 0 0.694799 -1.000681 -1.055759 5 6 0 -0.373408 -0.184792 -1.384007 6 6 0 -0.373408 1.159577 -1.059388 7 1 0 -1.244099 1.754692 1.263543 8 1 0 -1.326895 -0.656201 1.550938 9 1 0 -1.326895 -0.656201 -1.550938 10 1 0 0.555106 1.699241 -1.097466 11 1 0 -1.244099 1.754692 -1.263543 12 1 0 0.555106 1.699241 1.097466 13 1 0 0.641063 -2.053107 1.264350 14 1 0 1.686925 -0.589253 1.095166 15 1 0 1.686925 -0.589253 -1.095166 16 1 0 0.641063 -2.053107 -1.264350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390428 3.8091470 2.4037193 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3884460049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973815 0.000000 0.000000 -0.227344 Ang= -26.28 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602691787 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002718438 -0.000204253 -0.001313729 2 6 -0.001229600 0.001129927 -0.000390611 3 6 0.001210158 0.000052362 -0.000784206 4 6 -0.000810750 -0.000592190 0.001036435 5 6 -0.000688856 0.001302393 -0.000877769 6 6 -0.001292158 -0.001483399 0.002299427 7 1 0.000124650 -0.000104696 -0.000105025 8 1 -0.000063198 0.000064351 -0.000392746 9 1 -0.000388442 -0.000039383 -0.000099733 10 1 0.000368343 0.000023032 -0.000184541 11 1 -0.000069643 -0.000166664 0.000070014 12 1 -0.000198142 -0.000157644 0.000325807 13 1 0.000050257 0.000086026 0.000088375 14 1 0.000049757 -0.000016949 0.000173644 15 1 0.000166918 0.000020418 0.000068094 16 1 0.000052267 0.000086667 0.000086565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002718438 RMS 0.000780004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303374 RMS 0.000410024 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 --- -0.23348 0.00587 0.01392 0.01649 0.02000 Eigenvalues --- 0.02660 0.04134 0.04505 0.05295 0.06098 Eigenvalues --- 0.06223 0.06448 0.06603 0.06646 0.07200 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16143 0.19254 0.30451 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34469 0.34598 0.38240 0.38469 0.40675 Eigenvalues --- 0.41593 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 R10 1 0.58178 -0.57383 -0.17041 -0.17041 0.16917 R5 D35 D17 D42 D4 1 0.16917 0.13410 -0.13410 0.13065 -0.13065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17041 0.00114 -0.23348 2 R2 -0.58400 0.58178 0.00000 0.00587 3 R3 0.00403 0.00480 0.00000 0.01392 4 R4 0.00295 0.00424 0.00054 0.01649 5 R5 -0.05322 0.16917 0.00000 0.02000 6 R6 -0.00005 -0.02289 0.00007 0.02660 7 R7 0.58179 -0.57383 0.00000 0.04134 8 R8 -0.00416 0.00641 0.00061 0.04505 9 R9 -0.00307 0.00301 0.00000 0.05295 10 R10 -0.05322 0.16917 -0.00020 0.06098 11 R11 -0.00307 0.00301 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05300 -0.17041 0.00023 0.06603 14 R14 -0.00005 -0.02289 0.00000 0.06646 15 R15 0.00295 0.00424 -0.00005 0.07200 16 R16 0.00403 0.00480 0.00000 0.07866 17 A1 0.11048 -0.10883 0.00007 0.08198 18 A2 -0.04494 0.03525 0.00000 0.08272 19 A3 -0.01558 0.02715 0.00024 0.08325 20 A4 0.04286 -0.00549 0.00000 0.08654 21 A5 0.00005 -0.02649 0.00051 0.09778 22 A6 -0.02158 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04969 0.00006 0.14863 24 A8 -0.00676 -0.02926 0.00000 0.14865 25 A9 0.00668 -0.01568 0.00000 0.15994 26 A10 -0.10912 0.08708 -0.00092 0.16143 27 A11 0.04552 -0.03571 0.00000 0.19254 28 A12 0.01608 -0.02143 0.00141 0.30451 29 A13 -0.04307 0.03625 -0.00013 0.34422 30 A14 -0.00146 0.00507 0.00000 0.34437 31 A15 0.02191 -0.01249 0.00000 0.34437 32 A16 -0.10912 0.08708 -0.00007 0.34439 33 A17 -0.00146 0.00507 0.00000 0.34441 34 A18 -0.04307 0.03625 0.00000 0.34441 35 A19 0.01608 -0.02143 -0.00016 0.34448 36 A20 0.04552 -0.03571 -0.00020 0.34469 37 A21 0.02191 -0.01249 0.00000 0.34598 38 A22 -0.00015 0.04969 -0.00104 0.38240 39 A23 0.00668 -0.01568 0.00000 0.38469 40 A24 -0.00676 -0.02926 0.00000 0.40675 41 A25 0.11048 -0.10883 -0.00091 0.41593 42 A26 0.00005 -0.02649 -0.00275 0.49384 43 A27 0.04286 -0.00549 0.000001000.00000 44 A28 -0.01558 0.02715 0.000001000.00000 45 A29 -0.04494 0.03525 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.05453 -0.05487 0.000001000.00000 48 D2 0.05374 -0.06419 0.000001000.00000 49 D3 0.16406 -0.12133 0.000001000.00000 50 D4 0.16326 -0.13065 0.000001000.00000 51 D5 -0.00626 0.03245 0.000001000.00000 52 D6 -0.00706 0.02313 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00377 -0.00068 0.000001000.00000 55 D9 0.01274 -0.00691 0.000001000.00000 56 D10 -0.01274 0.00691 0.000001000.00000 57 D11 -0.01651 0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00377 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01651 -0.00623 0.000001000.00000 62 D16 0.05722 -0.04475 0.000001000.00000 63 D17 0.16586 -0.13410 0.000001000.00000 64 D18 -0.00408 0.00584 0.000001000.00000 65 D19 0.05512 -0.03834 0.000001000.00000 66 D20 0.16376 -0.12770 0.000001000.00000 67 D21 -0.00618 0.01225 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00371 -0.00485 0.000001000.00000 70 D24 0.01267 -0.01161 0.000001000.00000 71 D25 -0.01267 0.01161 0.000001000.00000 72 D26 -0.01638 0.00675 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00371 0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00675 0.000001000.00000 77 D31 -0.05722 0.04475 0.000001000.00000 78 D32 -0.05512 0.03834 0.000001000.00000 79 D33 0.00408 -0.00584 0.000001000.00000 80 D34 0.00618 -0.01225 0.000001000.00000 81 D35 -0.16586 0.13410 0.000001000.00000 82 D36 -0.16376 0.12770 0.000001000.00000 83 D37 -0.05453 0.05487 0.000001000.00000 84 D38 0.00626 -0.03245 0.000001000.00000 85 D39 -0.16406 0.12133 0.000001000.00000 86 D40 -0.05374 0.06419 0.000001000.00000 87 D41 0.00706 -0.02313 0.000001000.00000 88 D42 -0.16326 0.13065 0.000001000.00000 RFO step: Lambda0=5.564013804D-06 Lambda=-6.32587054D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445562 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 6.99D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61165 R2 4.00391 0.00230 0.00000 0.00832 0.00832 4.01222 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 2.61472 -0.00009 0.00000 -0.00015 -0.00015 2.61457 R6 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03544 R7 3.99019 0.00138 0.00000 0.00964 0.00964 3.99983 R8 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R10 2.61472 -0.00009 0.00000 -0.00015 -0.00015 2.61457 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61165 R14 2.03462 -0.00029 0.00000 0.00081 0.00081 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 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A2 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A3 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A4 1.76201 0.00034 0.00000 0.00275 0.00275 1.76475 A5 1.60624 -0.00045 0.00000 -0.00410 -0.00410 1.60213 A6 1.99916 0.00007 0.00000 0.00001 0.00002 1.99918 A7 2.11473 0.00069 0.00000 -0.00013 -0.00013 2.11460 A8 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A9 2.05138 -0.00034 0.00000 0.00013 0.00013 2.05150 A10 1.81031 0.00004 0.00000 0.00102 0.00102 1.81133 A11 2.08634 -0.00009 0.00000 -0.00229 -0.00230 2.08404 A12 2.06943 0.00004 0.00000 0.00229 0.00229 2.07172 A13 1.76621 0.00021 0.00000 -0.00379 -0.00380 1.76242 A14 1.60747 -0.00027 0.00000 0.00321 0.00320 1.61067 A15 1.99773 0.00006 0.00000 -0.00004 -0.00003 1.99770 A16 1.81031 0.00004 0.00000 0.00102 0.00102 1.81133 A17 1.60747 -0.00027 0.00000 0.00321 0.00320 1.61067 A18 1.76621 0.00021 0.00000 -0.00379 -0.00380 1.76242 A19 2.06943 0.00004 0.00000 0.00229 0.00229 2.07172 A20 2.08634 -0.00009 0.00000 -0.00229 -0.00230 2.08404 A21 1.99773 0.00006 0.00000 -0.00004 -0.00003 1.99770 A22 2.11473 0.00069 0.00000 -0.00013 -0.00013 2.11460 A23 2.05138 -0.00034 0.00000 0.00013 0.00013 2.05150 A24 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A25 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A26 1.60624 -0.00045 0.00000 -0.00410 -0.00410 1.60213 A27 1.76201 0.00034 0.00000 0.00275 0.00275 1.76475 A28 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A29 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A30 1.99916 0.00007 0.00000 0.00001 0.00002 1.99918 D1 1.12492 -0.00042 0.00000 -0.00238 -0.00238 1.12254 D2 -1.62488 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D3 3.06614 -0.00006 0.00000 0.00186 0.00187 3.06801 D4 0.31634 0.00000 0.00000 -0.00226 -0.00227 0.31408 D5 -0.62037 0.00010 0.00000 0.00157 0.00157 -0.61880 D6 2.91302 0.00016 0.00000 -0.00256 -0.00256 2.91046 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09729 0.00003 0.00000 0.00073 0.00073 -2.09656 D9 2.17036 0.00002 0.00000 0.00130 0.00131 2.17167 D10 -2.17036 -0.00002 0.00000 -0.00130 -0.00131 -2.17167 D11 2.01554 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 -2.01554 -0.00001 0.00000 0.00057 0.00058 -2.01496 D16 -1.12623 0.00039 0.00000 0.00259 0.00259 -1.12364 D17 -3.07402 0.00014 0.00000 0.00772 0.00772 -3.06630 D18 0.62144 0.00010 0.00000 0.00781 0.00781 0.62925 D19 1.62349 0.00032 0.00000 0.00700 0.00700 1.63049 D20 -0.32429 0.00007 0.00000 0.01214 0.01213 -0.31216 D21 -2.91202 0.00004 0.00000 0.01222 0.01222 -2.89980 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09621 -0.00003 0.00000 0.00356 0.00356 2.09977 D24 -2.17205 -0.00001 0.00000 0.00376 0.00376 -2.16829 D25 2.17205 0.00001 0.00000 -0.00376 -0.00376 2.16829 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09621 0.00003 0.00000 -0.00356 -0.00356 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00020 2.01512 D31 1.12623 -0.00039 0.00000 -0.00259 -0.00259 1.12364 D32 -1.62349 -0.00032 0.00000 -0.00700 -0.00700 -1.63049 D33 -0.62144 -0.00010 0.00000 -0.00781 -0.00781 -0.62925 D34 2.91202 -0.00004 0.00000 -0.01222 -0.01222 2.89980 D35 3.07402 -0.00014 0.00000 -0.00772 -0.00772 3.06630 D36 0.32429 -0.00007 0.00000 -0.01214 -0.01213 0.31216 D37 -1.12492 0.00042 0.00000 0.00238 0.00238 -1.12254 D38 0.62037 -0.00010 0.00000 -0.00157 -0.00157 0.61880 D39 -3.06614 0.00006 0.00000 -0.00186 -0.00187 -3.06801 D40 1.62488 0.00035 0.00000 0.00651 0.00651 1.63139 D41 -2.91302 -0.00016 0.00000 0.00256 0.00256 -2.91046 D42 -0.31634 0.00000 0.00000 0.00226 0.00227 -0.31408 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.017244 0.001800 NO RMS Displacement 0.004455 0.001200 NO Predicted change in Energy=-2.888887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659515 2.715047 0.048782 2 6 0 1.408933 1.556567 -0.030522 3 6 0 0.868951 0.387973 -0.537550 4 6 0 -0.661239 -0.100068 0.841002 5 6 0 -0.597817 0.916531 1.777363 6 6 0 -0.875417 2.225493 1.431606 7 1 0 1.081579 3.588971 0.508820 8 1 0 2.263193 1.469394 0.619708 9 1 0 0.004881 0.749124 2.654227 10 1 0 -1.640292 2.414900 0.701334 11 1 0 -0.752667 3.003953 2.161296 12 1 0 -0.056690 2.919977 -0.725337 13 1 0 1.453292 -0.513196 -0.522065 14 1 0 0.172599 0.452740 -1.353341 15 1 0 -1.419527 -0.055055 0.081010 16 1 0 -0.372683 -1.095576 1.122961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382024 0.000000 3 C 2.408925 1.383571 0.000000 4 C 3.208874 2.790986 2.116617 0.000000 5 C 2.793480 2.775813 2.790986 1.383571 0.000000 6 C 2.123177 2.793480 3.208874 2.408925 1.382024 7 H 1.074019 2.128078 3.374387 4.093503 3.401692 8 H 2.109358 1.077107 2.110125 3.326332 3.135474 9 H 3.328924 3.135474 3.326332 2.110125 1.077107 10 H 2.409362 3.251172 3.455368 2.702429 2.118892 11 H 2.557428 3.401692 4.093503 3.374387 2.128078 12 H 1.074340 2.118892 2.702429 3.455368 3.251172 13 H 3.373055 2.127793 1.074151 2.549484 3.396842 14 H 2.705747 2.120567 1.074530 2.411643 3.257292 15 H 3.463657 3.257292 2.411643 1.074530 2.120567 16 H 4.091471 3.396842 2.549484 1.074151 2.127793 6 7 8 9 10 6 C 0.000000 7 H 2.557428 0.000000 8 H 3.328924 2.429221 0.000000 9 H 2.109358 3.718438 3.123784 0.000000 10 H 1.074340 2.970537 4.017194 3.048802 0.000000 11 H 1.074019 2.537200 3.718438 2.429221 1.807305 12 H 2.409362 1.807305 3.048802 4.017194 2.190500 13 H 4.091471 4.246018 2.426983 3.712166 4.431785 14 H 3.463657 3.758967 3.049113 4.022011 3.370213 15 H 2.705747 4.440437 4.022011 3.049113 2.556212 16 H 3.373055 4.943382 3.712166 2.426983 3.756068 11 12 13 14 15 11 H 0.000000 12 H 2.970537 0.000000 13 H 4.943382 3.756068 0.000000 14 H 4.440437 2.556212 1.806718 0.000000 15 H 3.758967 3.370213 2.970974 2.202291 0.000000 16 H 4.246018 4.431785 2.525759 2.970974 1.806718 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372940 1.159176 1.061588 2 6 0 -0.372940 -0.183771 1.387906 3 6 0 0.694073 -1.000545 1.058309 4 6 0 0.694073 -1.000545 -1.058309 5 6 0 -0.372940 -0.183771 -1.387906 6 6 0 -0.372940 1.159176 -1.061588 7 1 0 -1.242227 1.754997 1.268600 8 1 0 -1.325738 -0.655008 1.561892 9 1 0 -1.325738 -0.655008 -1.561892 10 1 0 0.555845 1.698093 -1.095250 11 1 0 -1.242227 1.754997 -1.268600 12 1 0 0.555845 1.698093 1.095250 13 1 0 0.635220 -2.053392 1.262880 14 1 0 1.687742 -0.593848 1.101145 15 1 0 1.687742 -0.593848 -1.101145 16 1 0 0.635220 -2.053392 -1.262880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430283 3.7927412 2.3975908 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2493903245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000460 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602722797 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002630157 0.000472236 -0.001364287 2 6 -0.001164149 0.000612418 0.000182512 3 6 0.001139718 -0.000691053 -0.000228983 4 6 -0.000036862 -0.001066313 0.000831000 5 6 0.000020422 0.000990227 -0.000884671 6 6 -0.001561303 -0.000864595 0.002411809 7 1 0.000017006 0.000058733 0.000094442 8 1 -0.000536004 0.000086124 -0.000330888 9 1 -0.000316036 0.000156281 -0.000529057 10 1 0.000250877 0.000056614 -0.000322072 11 1 0.000068585 0.000075184 0.000047974 12 1 -0.000333532 -0.000129778 0.000204423 13 1 0.000129078 -0.000007368 -0.000240053 14 1 -0.000431568 0.000061378 0.000375889 15 1 0.000353057 0.000311628 -0.000330982 16 1 -0.000229448 -0.000121717 0.000082943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630157 RMS 0.000752412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706230 RMS 0.000358033 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 --- -0.23459 0.00585 0.01328 0.01390 0.01996 Eigenvalues --- 0.02833 0.04028 0.04137 0.05296 0.06221 Eigenvalues --- 0.06253 0.06446 0.06632 0.06649 0.07374 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09751 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16305 0.19256 0.29426 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37830 0.38489 0.40683 Eigenvalues --- 0.41515 0.476021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60672 -0.54932 -0.17427 -0.17427 0.17102 R5 D4 D42 D39 D3 1 0.17102 -0.14359 0.14359 0.11670 -0.11670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.17427 0.00162 -0.23459 2 R2 -0.58348 0.60672 0.00000 0.00585 3 R3 0.00406 0.00428 0.00031 0.01328 4 R4 0.00298 0.00313 0.00000 0.01390 5 R5 -0.05315 0.17102 0.00000 0.01996 6 R6 -0.00002 -0.02168 0.00046 0.02833 7 R7 0.58238 -0.54932 0.00018 0.04028 8 R8 -0.00413 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 0.00000 0.05296 10 R10 -0.05315 0.17102 0.00000 0.06221 11 R11 -0.00304 0.00294 0.00011 0.06253 12 R12 -0.00413 0.00668 0.00000 0.06446 13 R13 0.05304 -0.17427 0.00005 0.06632 14 R14 -0.00002 -0.02168 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07374 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 0.11018 -0.10422 -0.00005 0.08209 18 A2 -0.04522 0.03533 0.00000 0.08277 19 A3 -0.01541 0.02886 -0.00034 0.08318 20 A4 0.04287 0.00541 0.00000 0.08658 21 A5 0.00035 -0.04686 0.00004 0.09751 22 A6 -0.02151 0.01299 -0.00019 0.10034 23 A7 -0.00003 0.05519 0.00000 0.14885 24 A8 -0.00675 -0.02563 -0.00003 0.14886 25 A9 0.00668 -0.01854 0.00000 0.16008 26 A10 -0.10952 0.09122 -0.00023 0.16305 27 A11 0.04525 -0.04586 0.00000 0.19256 28 A12 0.01635 -0.01227 0.00163 0.29426 29 A13 -0.04329 0.02285 0.00006 0.34423 30 A14 -0.00086 0.02099 0.00000 0.34437 31 A15 0.02194 -0.01427 0.00000 0.34437 32 A16 -0.10952 0.09122 0.00000 0.34439 33 A17 -0.00086 0.02099 0.00000 0.34441 34 A18 -0.04329 0.02285 0.00000 0.34441 35 A19 0.01635 -0.01227 -0.00001 0.34448 36 A20 0.04525 -0.04586 0.00011 0.34477 37 A21 0.02194 -0.01427 0.00000 0.34598 38 A22 -0.00003 0.05519 -0.00176 0.37830 39 A23 0.00668 -0.01854 0.00000 0.38489 40 A24 -0.00675 -0.02563 0.00000 0.40683 41 A25 0.11018 -0.10422 0.00001 0.41515 42 A26 0.00035 -0.04686 -0.00151 0.47602 43 A27 0.04287 0.00541 0.000001000.00000 44 A28 -0.01541 0.02886 0.000001000.00000 45 A29 -0.04522 0.03533 0.000001000.00000 46 A30 -0.02151 0.01299 0.000001000.00000 47 D1 0.05516 -0.06704 0.000001000.00000 48 D2 0.05404 -0.09393 0.000001000.00000 49 D3 0.16447 -0.11670 0.000001000.00000 50 D4 0.16335 -0.14359 0.000001000.00000 51 D5 -0.00579 0.04111 0.000001000.00000 52 D6 -0.00691 0.01422 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00354 0.00235 0.000001000.00000 55 D9 0.01298 -0.00079 0.000001000.00000 56 D10 -0.01298 0.00079 0.000001000.00000 57 D11 -0.01652 0.00314 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00354 -0.00235 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00314 0.000001000.00000 62 D16 0.05653 -0.03223 0.000001000.00000 63 D17 0.16532 -0.10245 0.000001000.00000 64 D18 -0.00469 0.04340 0.000001000.00000 65 D19 0.05479 -0.00689 0.000001000.00000 66 D20 0.16357 -0.07710 0.000001000.00000 67 D21 -0.00643 0.06875 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00391 0.01090 0.000001000.00000 70 D24 0.01253 0.00426 0.000001000.00000 71 D25 -0.01253 -0.00426 0.000001000.00000 72 D26 -0.01644 0.00664 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00391 -0.01090 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 0.03223 0.000001000.00000 78 D32 -0.05479 0.00689 0.000001000.00000 79 D33 0.00469 -0.04340 0.000001000.00000 80 D34 0.00643 -0.06875 0.000001000.00000 81 D35 -0.16532 0.10245 0.000001000.00000 82 D36 -0.16357 0.07710 0.000001000.00000 83 D37 -0.05516 0.06704 0.000001000.00000 84 D38 0.00579 -0.04111 0.000001000.00000 85 D39 -0.16447 0.11670 0.000001000.00000 86 D40 -0.05404 0.09393 0.000001000.00000 87 D41 0.00691 -0.01422 0.000001000.00000 88 D42 -0.16335 0.14359 0.000001000.00000 RFO step: Lambda0=1.122221944D-05 Lambda=-4.07215264D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208600 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 ClnCor: largest displacement from symmetrization is 9.73D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R2 4.01222 0.00171 0.00000 0.00216 0.00216 4.01439 R3 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61457 0.00032 0.00000 -0.00092 -0.00092 2.61365 R6 2.03544 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R7 3.99983 0.00030 0.00000 0.01258 0.01258 4.01241 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 -0.00092 -0.00092 2.61365 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 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R14 2.03544 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 A1 1.80916 -0.00031 0.00000 -0.00175 -0.00174 1.80742 A2 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A3 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A4 1.76475 0.00026 0.00000 0.00061 0.00061 1.76536 A5 1.60213 -0.00031 0.00000 -0.00306 -0.00307 1.59907 A6 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 A7 2.11460 0.00120 0.00000 0.00414 0.00413 2.11874 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05224 A9 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A10 1.81133 -0.00012 0.00000 -0.00364 -0.00364 1.80769 A11 2.08404 0.00005 0.00000 0.00132 0.00130 2.08534 A12 2.07172 0.00001 0.00000 0.00175 0.00174 2.07346 A13 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A14 1.61067 -0.00038 0.00000 -0.00165 -0.00165 1.60902 A15 1.99770 0.00005 0.00000 0.00125 0.00124 1.99894 A16 1.81133 -0.00012 0.00000 -0.00364 -0.00364 1.80769 A17 1.61067 -0.00038 0.00000 -0.00165 -0.00165 1.60902 A18 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A19 2.07172 0.00001 0.00000 0.00175 0.00174 2.07346 A20 2.08404 0.00005 0.00000 0.00132 0.00130 2.08534 A21 1.99770 0.00005 0.00000 0.00125 0.00124 1.99894 A22 2.11460 0.00120 0.00000 0.00414 0.00413 2.11874 A23 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05224 A25 1.80916 -0.00031 0.00000 -0.00175 -0.00174 1.80742 A26 1.60213 -0.00031 0.00000 -0.00306 -0.00307 1.59907 A27 1.76475 0.00026 0.00000 0.00061 0.00061 1.76536 A28 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A29 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A30 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 D1 1.12254 -0.00028 0.00000 0.00378 0.00378 1.12632 D2 -1.63139 -0.00031 0.00000 -0.00440 -0.00440 -1.63579 D3 3.06801 -0.00015 0.00000 0.00391 0.00391 3.07192 D4 0.31408 -0.00018 0.00000 -0.00427 -0.00427 0.30981 D5 -0.61880 0.00024 0.00000 0.00835 0.00835 -0.61045 D6 2.91046 0.00020 0.00000 0.00018 0.00017 2.91063 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 0.00094 0.00094 2.17260 D10 -2.17167 -0.00005 0.00000 -0.00094 -0.00094 -2.17260 D11 2.01496 -0.00001 0.00000 -0.00007 -0.00007 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00087 -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 0.00007 -2.01489 D16 -1.12364 0.00018 0.00000 -0.00281 -0.00282 -1.12646 D17 -3.06630 -0.00012 0.00000 0.00248 0.00248 -3.06382 D18 0.62925 -0.00034 0.00000 -0.00636 -0.00637 0.62288 D19 1.63049 0.00021 0.00000 0.00552 0.00552 1.63601 D20 -0.31216 -0.00009 0.00000 0.01081 0.01081 -0.30135 D21 -2.89980 -0.00031 0.00000 0.00197 0.00197 -2.89784 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09977 -0.00013 0.00000 0.00064 0.00064 2.10041 D24 -2.16829 -0.00013 0.00000 0.00117 0.00116 -2.16712 D25 2.16829 0.00013 0.00000 -0.00117 -0.00116 2.16712 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 -2.09977 0.00013 0.00000 -0.00064 -0.00064 -2.10041 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 1.12364 -0.00018 0.00000 0.00281 0.00282 1.12646 D32 -1.63049 -0.00021 0.00000 -0.00552 -0.00552 -1.63601 D33 -0.62925 0.00034 0.00000 0.00636 0.00637 -0.62288 D34 2.89980 0.00031 0.00000 -0.00197 -0.00197 2.89784 D35 3.06630 0.00012 0.00000 -0.00248 -0.00248 3.06382 D36 0.31216 0.00009 0.00000 -0.01081 -0.01081 0.30135 D37 -1.12254 0.00028 0.00000 -0.00378 -0.00378 -1.12632 D38 0.61880 -0.00024 0.00000 -0.00835 -0.00835 0.61045 D39 -3.06801 0.00015 0.00000 -0.00391 -0.00391 -3.07192 D40 1.63139 0.00031 0.00000 0.00440 0.00440 1.63579 D41 -2.91046 -0.00020 0.00000 -0.00018 -0.00017 -2.91063 D42 -0.31408 0.00018 0.00000 0.00427 0.00427 -0.30981 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.005288 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-1.477807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660053 2.716696 0.049085 2 6 0 1.407157 1.556229 -0.030043 3 6 0 0.871248 0.387699 -0.540207 4 6 0 -0.663754 -0.101877 0.842680 5 6 0 -0.597172 0.916965 1.775662 6 6 0 -0.875706 2.226879 1.432655 7 1 0 1.082872 3.590480 0.508899 8 1 0 2.263085 1.469218 0.617280 9 1 0 0.002658 0.748274 2.653704 10 1 0 -1.638313 2.417584 0.700303 11 1 0 -0.753154 3.004895 2.162979 12 1 0 -0.058646 2.921405 -0.722824 13 1 0 1.454869 -0.513939 -0.521310 14 1 0 0.173793 0.450659 -1.355141 15 1 0 -1.420583 -0.057854 0.081236 16 1 0 -0.371796 -1.096538 1.124336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382429 0.000000 3 C 2.411659 1.383087 0.000000 4 C 3.213505 2.792782 2.123274 0.000000 5 C 2.792976 2.772465 2.792782 1.383087 0.000000 6 C 2.124322 2.792976 3.213505 2.411659 1.382429 7 H 1.074105 2.129271 3.376865 4.098245 3.402193 8 H 2.109207 1.076666 2.108713 3.329494 3.134948 9 H 3.330299 3.134948 3.329494 2.108713 1.076666 10 H 2.407497 3.248111 3.457918 2.705129 2.119488 11 H 2.559055 3.402193 4.098245 3.376865 2.129271 12 H 1.074373 2.119488 2.705129 3.457918 3.248111 13 H 3.375513 2.128195 1.074207 2.553199 3.396239 14 H 2.709838 2.121168 1.074488 2.416030 3.257876 15 H 3.468171 3.257876 2.416030 1.074488 2.121168 16 H 4.094098 3.396239 2.553199 1.074207 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.559055 0.000000 8 H 3.330299 2.429897 0.000000 9 H 2.109207 3.720911 3.126709 0.000000 10 H 1.074373 2.969372 4.015868 3.048796 0.000000 11 H 1.074105 2.539662 3.720911 2.429897 1.807724 12 H 2.407497 1.807724 3.048796 4.015868 2.185057 13 H 4.094098 4.248054 2.425389 3.712521 4.433276 14 H 3.468171 3.762917 3.048450 4.023518 3.373035 15 H 2.709838 4.445281 4.023518 3.048450 2.560945 16 H 3.375513 4.946005 3.712521 2.425389 3.759378 11 12 13 14 15 11 H 0.000000 12 H 2.969372 0.000000 13 H 4.946005 3.759378 0.000000 14 H 4.445281 2.560945 1.807450 0.000000 15 H 3.762917 3.373035 2.973096 2.205402 0.000000 16 H 4.248054 4.433276 2.526713 2.973096 1.807450 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372523 1.160806 1.062161 2 6 0 -0.372523 -0.183101 1.386232 3 6 0 0.693367 -1.002520 1.061637 4 6 0 0.693367 -1.002520 -1.061637 5 6 0 -0.372523 -0.183101 -1.386232 6 6 0 -0.372523 1.160806 -1.062161 7 1 0 -1.241217 1.757419 1.269831 8 1 0 -1.324789 -0.653236 1.563354 9 1 0 -1.324789 -0.653236 -1.563354 10 1 0 0.556842 1.698985 -1.092528 11 1 0 -1.241217 1.757419 -1.269831 12 1 0 0.556842 1.698985 1.092528 13 1 0 0.631074 -2.055776 1.263357 14 1 0 1.688158 -0.598504 1.102701 15 1 0 1.688158 -0.598504 -1.102701 16 1 0 0.631074 -2.055776 -1.263357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358817 3.7906022 2.3941841 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1582145434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000619 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602740374 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001715327 -0.000128953 -0.000964981 2 6 -0.000465610 0.000457253 -0.000823497 3 6 0.001093535 0.000040840 -0.000003143 4 6 -0.000066099 -0.000329015 0.001041574 5 6 -0.000906844 0.000316525 -0.000425988 6 6 -0.000943416 -0.000976937 0.001430288 7 1 0.000089325 -0.000105726 0.000024354 8 1 -0.000417465 0.000075206 0.000086201 9 1 0.000075009 0.000232277 -0.000357470 10 1 0.000041862 -0.000007474 -0.000038017 11 1 0.000054137 -0.000116949 0.000056055 12 1 -0.000035205 -0.000032054 0.000031412 13 1 0.000187276 0.000184052 -0.000322933 14 1 -0.000487499 0.000045102 0.000459355 15 1 0.000439617 0.000340798 -0.000375886 16 1 -0.000373948 0.000005054 0.000182675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715327 RMS 0.000541063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585885 RMS 0.000298765 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 --- -0.22799 0.00585 0.00817 0.01394 0.01874 Eigenvalues --- 0.01989 0.04099 0.04115 0.05289 0.06233 Eigenvalues --- 0.06248 0.06436 0.06631 0.06846 0.07366 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09716 0.10054 0.14933 0.14943 0.15965 Eigenvalues --- 0.17056 0.19256 0.28360 0.34424 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37219 0.38485 0.40689 Eigenvalues --- 0.41557 0.471761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.64539 -0.50232 -0.17485 -0.17485 0.16987 R5 D4 D42 A25 A1 1 0.16987 -0.15389 0.15389 -0.11704 -0.11704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.17485 0.00095 -0.22799 2 R2 -0.58269 0.64539 0.00000 0.00585 3 R3 0.00411 0.00376 0.00049 0.00817 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05307 0.16987 -0.00044 0.01874 6 R6 0.00001 -0.02097 0.00000 0.01989 7 R7 0.58327 -0.50232 0.00009 0.04099 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 0.06248 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05313 -0.17485 0.00000 0.06631 14 R14 0.00001 -0.02097 -0.00020 0.06846 15 R15 0.00303 0.00245 -0.00011 0.07366 16 R16 0.00411 0.00376 0.00000 0.07866 17 A1 0.10965 -0.11704 -0.00017 0.08200 18 A2 -0.04505 0.04163 0.00000 0.08273 19 A3 -0.01507 0.03182 0.00029 0.08338 20 A4 0.04292 -0.00011 0.00000 0.08659 21 A5 0.00074 -0.05823 0.00008 0.09716 22 A6 -0.02130 0.01855 0.00009 0.10054 23 A7 0.00009 0.06015 0.00000 0.14933 24 A8 -0.00677 -0.02316 -0.00004 0.14943 25 A9 0.00675 -0.01837 0.00000 0.15965 26 A10 -0.11005 0.07705 -0.00093 0.17056 27 A11 0.04467 -0.04233 0.00000 0.19256 28 A12 0.01585 -0.00236 0.00109 0.28360 29 A13 -0.04325 0.00490 -0.00003 0.34424 30 A14 -0.00014 0.01890 0.00000 0.34437 31 A15 0.02160 -0.00818 0.00000 0.34437 32 A16 -0.11005 0.07705 0.00001 0.34439 33 A17 -0.00014 0.01890 0.00000 0.34441 34 A18 -0.04325 0.00490 0.00000 0.34441 35 A19 0.01585 -0.00236 0.00004 0.34451 36 A20 0.04467 -0.04233 -0.00008 0.34487 37 A21 0.02160 -0.00818 0.00000 0.34598 38 A22 0.00009 0.06015 -0.00069 0.37219 39 A23 0.00675 -0.01837 0.00000 0.38485 40 A24 -0.00677 -0.02316 0.00000 0.40689 41 A25 0.10965 -0.11704 -0.00026 0.41557 42 A26 0.00074 -0.05823 -0.00193 0.47176 43 A27 0.04292 -0.00011 0.000001000.00000 44 A28 -0.01507 0.03182 0.000001000.00000 45 A29 -0.04505 0.04163 0.000001000.00000 46 A30 -0.02130 0.01855 0.000001000.00000 47 D1 0.05602 -0.04096 0.000001000.00000 48 D2 0.05443 -0.09118 0.000001000.00000 49 D3 0.16529 -0.10367 0.000001000.00000 50 D4 0.16370 -0.15389 0.000001000.00000 51 D5 -0.00511 0.08727 0.000001000.00000 52 D6 -0.00670 0.03706 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00339 0.00416 0.000001000.00000 55 D9 0.01294 -0.00139 0.000001000.00000 56 D10 -0.01294 0.00139 0.000001000.00000 57 D11 -0.01634 0.00555 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00339 -0.00416 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01634 -0.00555 0.000001000.00000 62 D16 0.05531 -0.05738 0.000001000.00000 63 D17 0.16468 -0.09713 0.000001000.00000 64 D18 -0.00568 0.01074 0.000001000.00000 65 D19 0.05409 -0.00823 0.000001000.00000 66 D20 0.16346 -0.04798 0.000001000.00000 67 D21 -0.00689 0.05989 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01755 0.000001000.00000 70 D24 0.01247 0.01415 0.000001000.00000 71 D25 -0.01247 -0.01415 0.000001000.00000 72 D26 -0.01638 0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01755 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00340 0.000001000.00000 77 D31 -0.05531 0.05738 0.000001000.00000 78 D32 -0.05409 0.00823 0.000001000.00000 79 D33 0.00568 -0.01074 0.000001000.00000 80 D34 0.00689 -0.05989 0.000001000.00000 81 D35 -0.16468 0.09713 0.000001000.00000 82 D36 -0.16346 0.04798 0.000001000.00000 83 D37 -0.05602 0.04096 0.000001000.00000 84 D38 0.00511 -0.08727 0.000001000.00000 85 D39 -0.16529 0.10367 0.000001000.00000 86 D40 -0.05443 0.09118 0.000001000.00000 87 D41 0.00670 -0.03706 0.000001000.00000 88 D42 -0.16370 0.15389 0.000001000.00000 RFO step: Lambda0=3.973434908D-06 Lambda=-6.01664631D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430934 RMS(Int)= 0.00002630 Iteration 2 RMS(Cart)= 0.00001883 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002036 ClnCor: largest displacement from symmetrization is 4.55D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R2 4.01439 0.00159 0.00000 0.01916 0.01916 4.03355 R3 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02930 R4 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R5 2.61365 -0.00041 0.00000 -0.00391 -0.00391 2.60974 R6 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R7 4.01241 0.00074 0.00000 0.03327 0.03327 4.04567 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02930 R9 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R10 2.61365 -0.00041 0.00000 -0.00391 -0.00391 2.60974 R11 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02930 R13 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R14 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R15 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02930 A1 1.80742 -0.00001 0.00000 -0.00183 -0.00182 1.80560 A2 2.08823 -0.00009 0.00000 0.00018 0.00017 2.08840 A3 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A4 1.76536 0.00020 0.00000 -0.00029 -0.00029 1.76508 A5 1.59907 -0.00019 0.00000 -0.00334 -0.00335 1.59572 A6 1.99973 0.00006 0.00000 0.00188 0.00188 2.00161 A7 2.11874 0.00037 0.00000 0.00021 0.00018 2.11892 A8 2.05224 -0.00026 0.00000 0.00179 0.00176 2.05399 A9 2.05051 -0.00016 0.00000 0.00256 0.00253 2.05304 A10 1.80769 0.00011 0.00000 -0.00439 -0.00438 1.80331 A11 2.08534 -0.00007 0.00000 0.00096 0.00090 2.08624 A12 2.07346 0.00003 0.00000 0.00494 0.00487 2.07833 A13 1.75970 0.00031 0.00000 -0.00587 -0.00586 1.75384 A14 1.60902 -0.00052 0.00000 -0.00896 -0.00895 1.60008 A15 1.99894 0.00009 0.00000 0.00424 0.00416 2.00311 A16 1.80769 0.00011 0.00000 -0.00439 -0.00438 1.80331 A17 1.60902 -0.00052 0.00000 -0.00896 -0.00895 1.60008 A18 1.75970 0.00031 0.00000 -0.00587 -0.00586 1.75384 A19 2.07346 0.00003 0.00000 0.00494 0.00487 2.07833 A20 2.08534 -0.00007 0.00000 0.00096 0.00090 2.08624 A21 1.99894 0.00009 0.00000 0.00424 0.00416 2.00311 A22 2.11874 0.00037 0.00000 0.00021 0.00018 2.11892 A23 2.05051 -0.00016 0.00000 0.00256 0.00253 2.05304 A24 2.05224 -0.00026 0.00000 0.00179 0.00176 2.05399 A25 1.80742 -0.00001 0.00000 -0.00183 -0.00182 1.80560 A26 1.59907 -0.00019 0.00000 -0.00334 -0.00335 1.59572 A27 1.76536 0.00020 0.00000 -0.00029 -0.00029 1.76508 A28 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A29 2.08823 -0.00009 0.00000 0.00018 0.00017 2.08840 A30 1.99973 0.00006 0.00000 0.00188 0.00188 2.00161 D1 1.12632 -0.00035 0.00000 0.00702 0.00702 1.13334 D2 -1.63579 -0.00019 0.00000 -0.00696 -0.00696 -1.64275 D3 3.07192 -0.00015 0.00000 0.00546 0.00546 3.07738 D4 0.30981 0.00000 0.00000 -0.00853 -0.00853 0.30128 D5 -0.61045 -0.00013 0.00000 0.01181 0.01182 -0.59863 D6 2.91063 0.00003 0.00000 -0.00217 -0.00217 2.90846 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09569 0.00002 0.00000 0.00046 0.00046 -2.09524 D9 2.17260 -0.00002 0.00000 -0.00067 -0.00067 2.17194 D10 -2.17260 0.00002 0.00000 0.00067 0.00067 -2.17194 D11 2.01489 0.00004 0.00000 0.00112 0.00112 2.01601 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09569 -0.00002 0.00000 -0.00046 -0.00046 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01489 -0.00004 0.00000 -0.00112 -0.00112 -2.01601 D16 -1.12646 0.00028 0.00000 -0.00573 -0.00572 -1.13218 D17 -3.06382 -0.00015 0.00000 0.00417 0.00419 -3.05963 D18 0.62288 -0.00026 0.00000 -0.01735 -0.01738 0.60550 D19 1.63601 0.00011 0.00000 0.00808 0.00810 1.64410 D20 -0.30135 -0.00032 0.00000 0.01798 0.01800 -0.28335 D21 -2.89784 -0.00043 0.00000 -0.00354 -0.00356 -2.90140 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10041 -0.00011 0.00000 0.00164 0.00164 2.10205 D24 -2.16712 -0.00010 0.00000 0.00315 0.00316 -2.16397 D25 2.16712 0.00010 0.00000 -0.00315 -0.00316 2.16397 D26 -2.01565 -0.00001 0.00000 -0.00151 -0.00151 -2.01717 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10041 0.00011 0.00000 -0.00164 -0.00164 -2.10205 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00151 0.00151 2.01717 D31 1.12646 -0.00028 0.00000 0.00573 0.00572 1.13218 D32 -1.63601 -0.00011 0.00000 -0.00808 -0.00810 -1.64410 D33 -0.62288 0.00026 0.00000 0.01735 0.01738 -0.60550 D34 2.89784 0.00043 0.00000 0.00354 0.00356 2.90140 D35 3.06382 0.00015 0.00000 -0.00417 -0.00419 3.05963 D36 0.30135 0.00032 0.00000 -0.01798 -0.01800 0.28335 D37 -1.12632 0.00035 0.00000 -0.00702 -0.00702 -1.13334 D38 0.61045 0.00013 0.00000 -0.01181 -0.01182 0.59863 D39 -3.07192 0.00015 0.00000 -0.00546 -0.00546 -3.07738 D40 1.63579 0.00019 0.00000 0.00696 0.00696 1.64275 D41 -2.91063 -0.00003 0.00000 0.00217 0.00217 -2.90846 D42 -0.30981 0.00000 0.00000 0.00853 0.00853 -0.30128 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.013420 0.001800 NO RMS Displacement 0.004313 0.001200 NO Predicted change in Energy=-2.821608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663867 2.716964 0.045630 2 6 0 1.409697 1.556472 -0.030864 3 6 0 0.876873 0.391261 -0.546217 4 6 0 -0.670856 -0.102374 0.848135 5 6 0 -0.598141 0.916089 1.778003 6 6 0 -0.879222 2.224808 1.435803 7 1 0 1.086213 3.590681 0.505434 8 1 0 2.269344 1.470943 0.611984 9 1 0 -0.003187 0.746138 2.659313 10 1 0 -1.639192 2.414933 0.700653 11 1 0 -0.756635 3.002920 2.165660 12 1 0 -0.057392 2.919435 -0.724394 13 1 0 1.457054 -0.512060 -0.522132 14 1 0 0.172343 0.452269 -1.354935 15 1 0 -1.420860 -0.055869 0.080386 16 1 0 -0.373295 -1.095835 1.126834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381613 0.000000 3 C 2.409263 1.381017 0.000000 4 C 3.220896 2.802340 2.140878 0.000000 5 C 2.799453 2.777320 2.802340 1.381017 0.000000 6 C 2.134461 2.799453 3.220896 2.409263 1.381613 7 H 1.073861 2.128441 3.374327 4.104070 3.407334 8 H 2.109711 1.076830 2.108582 3.343033 3.144827 9 H 3.340728 3.144827 3.343033 2.108582 1.076830 10 H 2.413371 3.250815 3.461288 2.701159 2.119198 11 H 2.567903 3.407334 4.104070 3.374327 2.128441 12 H 1.074312 2.119198 2.701159 3.461288 3.250815 13 H 3.373143 2.126597 1.073862 2.563879 3.399126 14 H 2.707770 2.122139 1.074295 2.423248 3.259459 15 H 3.469279 3.259459 2.423248 1.074295 2.122139 16 H 4.096601 3.399126 2.563879 1.073862 2.126597 6 7 8 9 10 6 C 0.000000 7 H 2.567903 0.000000 8 H 3.340728 2.429906 0.000000 9 H 2.109711 3.730605 3.143453 0.000000 10 H 1.074312 2.974613 4.021894 3.049219 0.000000 11 H 1.073861 2.549098 3.730605 2.429906 1.808557 12 H 2.413371 1.808557 3.049219 4.021894 2.188006 13 H 4.096601 4.245692 2.424528 3.719807 4.432745 14 H 3.469279 3.761085 3.050226 4.028816 3.370334 15 H 2.707770 4.445606 4.028816 3.050226 2.556808 16 H 3.373143 4.947699 3.719807 2.424528 3.756277 11 12 13 14 15 11 H 0.000000 12 H 2.974613 0.000000 13 H 4.947699 3.756277 0.000000 14 H 4.445606 2.556808 1.809412 0.000000 15 H 3.761085 3.370334 2.975487 2.203780 0.000000 16 H 4.245692 4.432745 2.531809 2.975487 1.809412 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179349 1.204846 1.067230 2 6 0 -0.416139 0.000300 1.388660 3 6 0 0.179349 -1.204414 1.070439 4 6 0 0.179349 -1.204414 -1.070439 5 6 0 -0.416139 0.000300 -1.388660 6 6 0 0.179349 1.204846 -1.067230 7 1 0 -0.335506 2.124151 1.274549 8 1 0 -1.477293 -0.000103 1.571727 9 1 0 -1.477293 -0.000103 -1.571727 10 1 0 1.251038 1.274939 -1.094003 11 1 0 -0.335506 2.124151 -1.274549 12 1 0 1.251038 1.274939 1.094003 13 1 0 -0.343988 -2.121524 1.265905 14 1 0 1.250387 -1.281857 1.101890 15 1 0 1.250387 -1.281857 -1.101890 16 1 0 -0.343988 -2.121524 -1.265905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417328 3.7623579 2.3853267 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9409211742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973892 0.000000 0.000000 0.227014 Ang= 26.24 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602761727 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193444 0.000686342 0.000590303 2 6 0.000022401 -0.000405947 -0.001459700 3 6 0.001256353 -0.000439800 0.000625785 4 6 0.000679029 -0.000623932 0.001145898 5 6 -0.001240280 -0.000808669 -0.000322147 6 6 0.000335833 0.000855151 0.000113475 7 1 0.000035238 0.000115357 -0.000019902 8 1 -0.000771209 -0.000058229 0.000184992 9 1 0.000228547 0.000260634 -0.000715690 10 1 -0.000073074 0.000027186 0.000134532 11 1 -0.000058796 0.000085365 0.000064813 12 1 0.000120935 0.000089063 -0.000040251 13 1 0.000229626 0.000015749 -0.000705647 14 1 -0.000263758 0.000136570 0.000431499 15 1 0.000372758 0.000339581 -0.000141939 16 1 -0.000680159 -0.000274420 0.000113980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459700 RMS 0.000532809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089030 RMS 0.000314606 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 --- -0.22615 0.00584 0.01021 0.01400 0.01447 Eigenvalues --- 0.01979 0.04094 0.04467 0.05272 0.06256 Eigenvalues --- 0.06272 0.06418 0.06597 0.06763 0.07346 Eigenvalues --- 0.07867 0.08204 0.08277 0.08288 0.08666 Eigenvalues --- 0.09700 0.10056 0.14997 0.15011 0.15911 Eigenvalues --- 0.17264 0.19220 0.28446 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37278 0.38513 0.40690 Eigenvalues --- 0.41798 0.472181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.63202 -0.52378 -0.17378 -0.17378 0.17204 R5 D4 D42 A25 A1 1 0.17204 -0.14065 0.14065 -0.11936 -0.11936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.17378 -0.00056 -0.22615 2 R2 -0.58138 0.63202 0.00000 0.00584 3 R3 0.00418 0.00371 -0.00003 0.01021 4 R4 0.00310 0.00237 0.00000 0.01400 5 R5 -0.05298 0.17204 -0.00030 0.01447 6 R6 0.00007 -0.02010 0.00000 0.01979 7 R7 0.58425 -0.52378 0.00000 0.04094 8 R8 -0.00401 0.00645 -0.00041 0.04467 9 R9 -0.00293 0.00254 0.00000 0.05272 10 R10 -0.05298 0.17204 0.00000 0.06256 11 R11 -0.00293 0.00254 0.00009 0.06272 12 R12 -0.00401 0.00645 0.00000 0.06418 13 R13 0.05331 -0.17378 0.00000 0.06597 14 R14 0.00007 -0.02010 0.00025 0.06763 15 R15 0.00310 0.00237 -0.00013 0.07346 16 R16 0.00418 0.00371 0.00000 0.07867 17 A1 0.10898 -0.11936 -0.00023 0.08204 18 A2 -0.04472 0.04246 0.00000 0.08277 19 A3 -0.01470 0.03079 -0.00012 0.08288 20 A4 0.04290 -0.00504 0.00000 0.08666 21 A5 0.00149 -0.05230 -0.00008 0.09700 22 A6 -0.02106 0.01855 0.00000 0.10056 23 A7 0.00025 0.05484 0.00000 0.14997 24 A8 -0.00691 -0.02397 0.00006 0.15011 25 A9 0.00694 -0.01804 0.00000 0.15911 26 A10 -0.11084 0.07669 -0.00044 0.17264 27 A11 0.04347 -0.03833 0.00000 0.19220 28 A12 0.01454 -0.00481 0.00174 0.28446 29 A13 -0.04297 0.00595 -0.00004 0.34424 30 A14 0.00082 0.01834 0.00000 0.34437 31 A15 0.02072 -0.00794 0.00000 0.34437 32 A16 -0.11084 0.07669 0.00003 0.34440 33 A17 0.00082 0.01834 0.00000 0.34441 34 A18 -0.04297 0.00595 0.00000 0.34441 35 A19 0.01454 -0.00481 -0.00023 0.34461 36 A20 0.04347 -0.03833 0.00006 0.34489 37 A21 0.02072 -0.00794 0.00000 0.34598 38 A22 0.00025 0.05484 -0.00133 0.37278 39 A23 0.00694 -0.01804 0.00000 0.38513 40 A24 -0.00691 -0.02397 0.00000 0.40690 41 A25 0.10898 -0.11936 0.00155 0.41798 42 A26 0.00149 -0.05230 -0.00069 0.47218 43 A27 0.04290 -0.00504 0.000001000.00000 44 A28 -0.01470 0.03079 0.000001000.00000 45 A29 -0.04472 0.04246 0.000001000.00000 46 A30 -0.02106 0.01855 0.000001000.00000 47 D1 0.05767 -0.03558 0.000001000.00000 48 D2 0.05541 -0.07058 0.000001000.00000 49 D3 0.16654 -0.10566 0.000001000.00000 50 D4 0.16428 -0.14065 0.000001000.00000 51 D5 -0.00404 0.08732 0.000001000.00000 52 D6 -0.00630 0.05233 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00333 0.00309 0.000001000.00000 55 D9 0.01273 -0.00332 0.000001000.00000 56 D10 -0.01273 0.00332 0.000001000.00000 57 D11 -0.01606 0.00640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00333 -0.00309 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 -0.00640 0.000001000.00000 62 D16 0.05403 -0.06410 0.000001000.00000 63 D17 0.16391 -0.10683 0.000001000.00000 64 D18 -0.00707 0.00246 0.000001000.00000 65 D19 0.05351 -0.03033 0.000001000.00000 66 D20 0.16339 -0.07305 0.000001000.00000 67 D21 -0.00760 0.03623 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00380 0.01362 0.000001000.00000 70 D24 0.01240 0.01023 0.000001000.00000 71 D25 -0.01240 -0.01023 0.000001000.00000 72 D26 -0.01620 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00380 -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 -0.05403 0.06410 0.000001000.00000 78 D32 -0.05351 0.03033 0.000001000.00000 79 D33 0.00707 -0.00246 0.000001000.00000 80 D34 0.00760 -0.03623 0.000001000.00000 81 D35 -0.16391 0.10683 0.000001000.00000 82 D36 -0.16339 0.07305 0.000001000.00000 83 D37 -0.05767 0.03558 0.000001000.00000 84 D38 0.00404 -0.08732 0.000001000.00000 85 D39 -0.16654 0.10566 0.000001000.00000 86 D40 -0.05541 0.07058 0.000001000.00000 87 D41 0.00630 -0.05233 0.000001000.00000 88 D42 -0.16428 0.14065 0.000001000.00000 RFO step: Lambda0=1.391194056D-06 Lambda=-3.58690711D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259268 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 0.00078 0.00000 0.00103 0.00103 2.61190 R2 4.03355 -0.00009 0.00000 0.00286 0.00286 4.03640 R3 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 R4 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R5 2.60974 -0.00020 0.00000 0.00013 0.00013 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04567 0.00070 0.00000 0.00304 0.00304 4.04872 R8 2.02930 0.00009 0.00000 0.00016 0.00016 2.02946 R9 2.03012 -0.00014 0.00000 -0.00037 -0.00037 2.02975 R10 2.60974 -0.00020 0.00000 0.00013 0.00013 2.60987 R11 2.03012 -0.00014 0.00000 -0.00037 -0.00037 2.02975 R12 2.02930 0.00009 0.00000 0.00016 0.00016 2.02946 R13 2.61087 0.00078 0.00000 0.00103 0.00103 2.61190 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R16 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 A1 1.80560 -0.00012 0.00000 -0.00211 -0.00211 1.80349 A2 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A3 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A4 1.76508 0.00015 0.00000 -0.00205 -0.00205 1.76302 A5 1.59572 0.00003 0.00000 0.00075 0.00075 1.59647 A6 2.00161 -0.00005 0.00000 0.00042 0.00042 2.00203 A7 2.11892 0.00109 0.00000 0.00287 0.00287 2.12178 A8 2.05399 -0.00054 0.00000 -0.00176 -0.00176 2.05223 A9 2.05304 -0.00058 0.00000 -0.00142 -0.00142 2.05162 A10 1.80331 -0.00018 0.00000 -0.00206 -0.00206 1.80125 A11 2.08624 0.00013 0.00000 0.00211 0.00211 2.08836 A12 2.07833 -0.00013 0.00000 -0.00114 -0.00114 2.07719 A13 1.75384 0.00050 0.00000 0.00198 0.00198 1.75582 A14 1.60008 -0.00027 0.00000 -0.00211 -0.00211 1.59797 A15 2.00311 -0.00003 0.00000 0.00004 0.00004 2.00314 A16 1.80331 -0.00018 0.00000 -0.00206 -0.00206 1.80125 A17 1.60008 -0.00027 0.00000 -0.00211 -0.00211 1.59797 A18 1.75384 0.00050 0.00000 0.00198 0.00198 1.75582 A19 2.07833 -0.00013 0.00000 -0.00114 -0.00114 2.07719 A20 2.08624 0.00013 0.00000 0.00211 0.00211 2.08836 A21 2.00311 -0.00003 0.00000 0.00004 0.00004 2.00314 A22 2.11892 0.00109 0.00000 0.00287 0.00287 2.12178 A23 2.05304 -0.00058 0.00000 -0.00142 -0.00142 2.05162 A24 2.05399 -0.00054 0.00000 -0.00176 -0.00176 2.05223 A25 1.80560 -0.00012 0.00000 -0.00211 -0.00211 1.80349 A26 1.59572 0.00003 0.00000 0.00075 0.00075 1.59647 A27 1.76508 0.00015 0.00000 -0.00205 -0.00205 1.76302 A28 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A29 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A30 2.00161 -0.00005 0.00000 0.00042 0.00042 2.00203 D1 1.13334 -0.00027 0.00000 0.00275 0.00275 1.13609 D2 -1.64275 -0.00002 0.00000 0.00403 0.00403 -1.63872 D3 3.07738 -0.00015 0.00000 -0.00088 -0.00088 3.07649 D4 0.30128 0.00010 0.00000 0.00040 0.00040 0.30168 D5 -0.59863 -0.00023 0.00000 0.00294 0.00294 -0.59570 D6 2.90846 0.00002 0.00000 0.00422 0.00422 2.91268 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00001 0.00000 -0.00042 -0.00042 -2.09565 D9 2.17194 0.00004 0.00000 -0.00077 -0.00077 2.17117 D10 -2.17194 -0.00004 0.00000 0.00077 0.00077 -2.17117 D11 2.01601 -0.00003 0.00000 0.00036 0.00035 2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00001 0.00000 0.00042 0.00042 2.09565 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00003 0.00000 -0.00036 -0.00035 -2.01637 D16 -1.13218 0.00030 0.00000 -0.00278 -0.00278 -1.13496 D17 -3.05963 -0.00026 0.00000 -0.00478 -0.00478 -3.06441 D18 0.60550 -0.00018 0.00000 -0.00691 -0.00691 0.59859 D19 1.64410 0.00006 0.00000 -0.00412 -0.00412 1.63998 D20 -0.28335 -0.00050 0.00000 -0.00613 -0.00613 -0.28948 D21 -2.90140 -0.00042 0.00000 -0.00826 -0.00826 -2.90965 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10205 -0.00025 0.00000 -0.00216 -0.00215 2.09990 D24 -2.16397 -0.00028 0.00000 -0.00234 -0.00234 -2.16631 D25 2.16397 0.00028 0.00000 0.00234 0.00234 2.16631 D26 -2.01717 0.00003 0.00000 0.00019 0.00019 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10205 0.00025 0.00000 0.00216 0.00215 -2.09990 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01717 -0.00003 0.00000 -0.00019 -0.00019 2.01698 D31 1.13218 -0.00030 0.00000 0.00278 0.00278 1.13496 D32 -1.64410 -0.00006 0.00000 0.00412 0.00412 -1.63998 D33 -0.60550 0.00018 0.00000 0.00691 0.00691 -0.59859 D34 2.90140 0.00042 0.00000 0.00826 0.00826 2.90965 D35 3.05963 0.00026 0.00000 0.00478 0.00478 3.06441 D36 0.28335 0.00050 0.00000 0.00613 0.00613 0.28948 D37 -1.13334 0.00027 0.00000 -0.00275 -0.00275 -1.13609 D38 0.59863 0.00023 0.00000 -0.00294 -0.00294 0.59570 D39 -3.07738 0.00015 0.00000 0.00088 0.00088 -3.07649 D40 1.64275 0.00002 0.00000 -0.00403 -0.00403 1.63872 D41 -2.90846 -0.00002 0.00000 -0.00422 -0.00422 -2.91268 D42 -0.30128 -0.00010 0.00000 -0.00040 -0.00040 -0.30168 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.009799 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-1.724449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663882 2.718151 0.044905 2 6 0 1.408098 1.555862 -0.029863 3 6 0 0.878070 0.389910 -0.546603 4 6 0 -0.670822 -0.104097 0.848799 5 6 0 -0.596923 0.916377 1.776466 6 6 0 -0.880301 2.225647 1.436063 7 1 0 1.085432 3.591212 0.506889 8 1 0 2.264319 1.469757 0.616829 9 1 0 0.001998 0.748208 2.654960 10 1 0 -1.640834 2.416159 0.701662 11 1 0 -0.755407 3.004092 2.165305 12 1 0 -0.056777 2.921381 -0.725419 13 1 0 1.458923 -0.513138 -0.524910 14 1 0 0.171834 0.451485 -1.353525 15 1 0 -1.419247 -0.055977 0.079885 16 1 0 -0.375636 -1.098255 1.127850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411735 1.381085 0.000000 4 C 3.223781 2.801682 2.142488 0.000000 5 C 2.798986 2.773423 2.801682 1.381085 0.000000 6 C 2.135973 2.798986 3.223781 2.411735 1.382159 7 H 1.073950 2.129522 3.376563 4.105684 3.405420 8 H 2.108788 1.076448 2.107446 3.338545 3.136510 9 H 3.336338 3.136510 3.338545 2.107446 1.076448 10 H 2.415418 3.251342 3.465361 2.704489 2.119976 11 H 2.567535 3.405420 4.105684 3.376563 2.129522 12 H 1.074267 2.119976 2.704489 3.465361 3.251342 13 H 3.376094 2.128007 1.073944 2.567140 3.400933 14 H 2.708412 2.121339 1.074097 2.422596 3.256371 15 H 3.469357 3.256371 2.422596 1.074097 2.121339 16 H 4.101015 3.400933 2.567140 1.073944 2.128007 6 7 8 9 10 6 C 0.000000 7 H 2.567535 0.000000 8 H 3.336338 2.429493 0.000000 9 H 2.108788 3.724340 3.129330 0.000000 10 H 1.074267 2.975098 4.019091 3.048988 0.000000 11 H 1.073950 2.546319 3.724340 2.429493 1.808838 12 H 2.415418 1.808838 3.048988 4.019091 2.191129 13 H 4.101015 4.248505 2.425717 3.718225 4.437764 14 H 3.469357 3.762138 3.049207 4.023038 3.371869 15 H 2.708412 4.444968 4.023038 3.049207 2.558743 16 H 3.376094 4.950900 3.718225 2.425717 3.759451 11 12 13 14 15 11 H 0.000000 12 H 2.975098 0.000000 13 H 4.950900 3.759451 0.000000 14 H 4.444968 2.558743 1.809336 0.000000 15 H 3.762138 3.371869 2.976346 2.200846 0.000000 16 H 4.248505 4.437764 2.537634 2.976346 1.809336 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179268 1.206077 1.067987 2 6 0 -0.415889 0.000023 1.386712 3 6 0 0.179268 -1.205657 1.071244 4 6 0 0.179268 -1.205657 -1.071244 5 6 0 -0.415889 0.000023 -1.386712 6 6 0 0.179268 1.206077 -1.067987 7 1 0 -0.337204 2.125059 1.273159 8 1 0 -1.477526 -0.000294 1.564665 9 1 0 -1.477526 -0.000294 -1.564665 10 1 0 1.250812 1.277379 -1.095564 11 1 0 -0.337204 2.125059 -1.273159 12 1 0 1.250812 1.277379 1.095564 13 1 0 -0.342262 -2.123440 1.268817 14 1 0 1.250297 -1.281360 1.100423 15 1 0 1.250297 -1.281360 -1.100423 16 1 0 -0.342262 -2.123440 -1.268817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347827 3.7649591 2.3843023 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9028875683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000169 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784126 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378437 -0.000145649 0.000726927 2 6 0.000141929 -0.000186316 -0.001629721 3 6 0.001023946 0.000258990 0.000606849 4 6 0.000438756 0.000072348 0.001134048 5 6 -0.001479025 -0.000703305 -0.000169400 6 6 0.000750245 0.000214335 -0.000289905 7 1 0.000128295 -0.000030291 -0.000126374 8 1 -0.000350641 -0.000025807 0.000192675 9 1 0.000205926 0.000151705 -0.000308737 10 1 -0.000145948 0.000019321 0.000155027 11 1 -0.000114718 -0.000107798 0.000092558 12 1 0.000146158 0.000112485 -0.000108131 13 1 0.000193881 0.000157511 -0.000433195 14 1 -0.000228396 0.000074915 0.000161298 15 1 0.000137263 0.000191539 -0.000168125 16 1 -0.000469233 -0.000053983 0.000164206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629721 RMS 0.000477020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929134 RMS 0.000221336 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 --- -0.22570 0.00584 0.01379 0.01404 0.01563 Eigenvalues --- 0.01980 0.04081 0.04109 0.05268 0.06264 Eigenvalues --- 0.06277 0.06413 0.06588 0.06766 0.07318 Eigenvalues --- 0.07866 0.08112 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10053 0.14997 0.15011 0.15879 Eigenvalues --- 0.17977 0.19222 0.27449 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34478 Eigenvalues --- 0.34499 0.34598 0.37127 0.38505 0.40695 Eigenvalues --- 0.41658 0.469761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60070 -0.56455 0.17633 0.17633 -0.17424 R1 D42 D4 A25 A1 1 -0.17424 0.13820 -0.13820 -0.10844 -0.10844 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 -0.17424 -0.00084 -0.22570 2 R2 -0.58166 0.60070 0.00000 0.00584 3 R3 0.00417 0.00379 0.00032 0.01379 4 R4 0.00308 0.00243 0.00000 0.01404 5 R5 -0.05302 0.17633 0.00021 0.01563 6 R6 0.00006 -0.01839 0.00000 0.01980 7 R7 0.58402 -0.56455 0.00000 0.04081 8 R8 -0.00402 0.00679 -0.00024 0.04109 9 R9 -0.00294 0.00343 0.00000 0.05268 10 R10 -0.05302 0.17633 0.00000 0.06264 11 R11 -0.00294 0.00343 0.00001 0.06277 12 R12 -0.00402 0.00679 0.00000 0.06413 13 R13 0.05328 -0.17424 0.00000 0.06588 14 R14 0.00006 -0.01839 0.00006 0.06766 15 R15 0.00308 0.00243 -0.00009 0.07318 16 R16 0.00417 0.00379 0.00000 0.07866 17 A1 0.10912 -0.10844 -0.00015 0.08112 18 A2 -0.04437 0.03883 0.00000 0.08271 19 A3 -0.01456 0.02715 -0.00001 0.08288 20 A4 0.04292 0.00599 0.00000 0.08664 21 A5 0.00121 -0.05389 -0.00005 0.09687 22 A6 -0.02094 0.01443 0.00001 0.10053 23 A7 0.00018 0.04562 0.00000 0.14997 24 A8 -0.00688 -0.01863 0.00002 0.15011 25 A9 0.00693 -0.01507 0.00000 0.15879 26 A10 -0.11064 0.08917 -0.00056 0.17977 27 A11 0.04349 -0.04742 0.00000 0.19222 28 A12 0.01425 -0.00252 0.00098 0.27449 29 A13 -0.04287 0.00022 0.00000 0.34423 30 A14 0.00061 0.03127 0.00000 0.34437 31 A15 0.02062 -0.01048 0.00000 0.34437 32 A16 -0.11064 0.08917 -0.00001 0.34440 33 A17 0.00061 0.03127 0.00000 0.34441 34 A18 -0.04287 0.00022 0.00000 0.34441 35 A19 0.01425 -0.00252 0.00004 0.34478 36 A20 0.04349 -0.04742 -0.00006 0.34499 37 A21 0.02062 -0.01048 0.00000 0.34598 38 A22 0.00018 0.04562 -0.00044 0.37127 39 A23 0.00693 -0.01507 0.00000 0.38505 40 A24 -0.00688 -0.01863 0.00000 0.40695 41 A25 0.10912 -0.10844 0.00060 0.41658 42 A26 0.00121 -0.05389 -0.00123 0.46976 43 A27 0.04292 0.00599 0.000001000.00000 44 A28 -0.01456 0.02715 0.000001000.00000 45 A29 -0.04437 0.03883 0.000001000.00000 46 A30 -0.02094 0.01443 0.000001000.00000 47 D1 0.05721 -0.05499 0.000001000.00000 48 D2 0.05512 -0.08781 0.000001000.00000 49 D3 0.16637 -0.10538 0.000001000.00000 50 D4 0.16428 -0.13820 0.000001000.00000 51 D5 -0.00436 0.06460 0.000001000.00000 52 D6 -0.00646 0.03178 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00340 0.00539 0.000001000.00000 55 D9 0.01259 0.00214 0.000001000.00000 56 D10 -0.01259 -0.00214 0.000001000.00000 57 D11 -0.01599 0.00325 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00340 -0.00539 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01599 -0.00325 0.000001000.00000 62 D16 0.05423 -0.04528 0.000001000.00000 63 D17 0.16424 -0.08562 0.000001000.00000 64 D18 -0.00681 0.04465 0.000001000.00000 65 D19 0.05355 -0.01319 0.000001000.00000 66 D20 0.16356 -0.05353 0.000001000.00000 67 D21 -0.00749 0.07673 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00365 0.02141 0.000001000.00000 70 D24 0.01248 0.01759 0.000001000.00000 71 D25 -0.01248 -0.01759 0.000001000.00000 72 D26 -0.01612 0.00382 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00365 -0.02141 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01612 -0.00382 0.000001000.00000 77 D31 -0.05423 0.04528 0.000001000.00000 78 D32 -0.05355 0.01319 0.000001000.00000 79 D33 0.00681 -0.04465 0.000001000.00000 80 D34 0.00749 -0.07673 0.000001000.00000 81 D35 -0.16424 0.08562 0.000001000.00000 82 D36 -0.16356 0.05353 0.000001000.00000 83 D37 -0.05721 0.05499 0.000001000.00000 84 D38 0.00436 -0.06460 0.000001000.00000 85 D39 -0.16637 0.10538 0.000001000.00000 86 D40 -0.05512 0.08781 0.000001000.00000 87 D41 0.00646 -0.03178 0.000001000.00000 88 D42 -0.16428 0.13820 0.000001000.00000 RFO step: Lambda0=3.147400155D-06 Lambda=-2.21451376D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225230 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 ClnCor: largest displacement from symmetrization is 3.91D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00140 -0.00140 2.61050 R2 4.03640 0.00001 0.00000 0.00998 0.00998 4.04638 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03013 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R6 2.03419 -0.00016 0.00000 0.00013 0.00013 2.03432 R7 4.04872 0.00093 0.00000 0.00475 0.00475 4.05346 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00026 0.00026 2.03000 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02975 0.00003 0.00000 0.00026 0.00026 2.03000 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61190 0.00003 0.00000 -0.00140 -0.00140 2.61050 R14 2.03419 -0.00016 0.00000 0.00013 0.00013 2.03432 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03013 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A2 2.08925 -0.00013 0.00000 -0.00029 -0.00029 2.08896 A3 2.07317 0.00000 0.00000 0.00121 0.00121 2.07438 A4 1.76302 0.00017 0.00000 -0.00185 -0.00185 1.76117 A5 1.59647 -0.00005 0.00000 -0.00054 -0.00054 1.59593 A6 2.00203 0.00000 0.00000 0.00099 0.00099 2.00301 A7 2.12178 0.00031 0.00000 0.00042 0.00042 2.12221 A8 2.05223 -0.00020 0.00000 -0.00105 -0.00105 2.05118 A9 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A10 1.80125 0.00003 0.00000 -0.00022 -0.00022 1.80103 A11 2.08836 -0.00003 0.00000 0.00082 0.00082 2.08918 A12 2.07719 -0.00006 0.00000 -0.00082 -0.00082 2.07637 A13 1.75582 0.00040 0.00000 0.00317 0.00317 1.75898 A14 1.59797 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A15 2.00314 0.00002 0.00000 0.00034 0.00035 2.00349 A16 1.80125 0.00003 0.00000 -0.00022 -0.00022 1.80103 A17 1.59797 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A18 1.75582 0.00040 0.00000 0.00317 0.00317 1.75898 A19 2.07719 -0.00006 0.00000 -0.00082 -0.00082 2.07637 A20 2.08836 -0.00003 0.00000 0.00082 0.00082 2.08918 A21 2.00314 0.00002 0.00000 0.00034 0.00035 2.00349 A22 2.12178 0.00031 0.00000 0.00042 0.00042 2.12221 A23 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A24 2.05223 -0.00020 0.00000 -0.00105 -0.00105 2.05118 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A26 1.59647 -0.00005 0.00000 -0.00054 -0.00054 1.59593 A27 1.76302 0.00017 0.00000 -0.00185 -0.00185 1.76117 A28 2.07317 0.00000 0.00000 0.00121 0.00121 2.07438 A29 2.08925 -0.00013 0.00000 -0.00029 -0.00029 2.08896 A30 2.00203 0.00000 0.00000 0.00099 0.00099 2.00301 D1 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D2 -1.63872 -0.00005 0.00000 0.00362 0.00361 -1.63511 D3 3.07649 -0.00007 0.00000 -0.00230 -0.00230 3.07420 D4 0.30168 0.00020 0.00000 0.00033 0.00033 0.30201 D5 -0.59570 -0.00035 0.00000 0.00194 0.00194 -0.59376 D6 2.91268 -0.00008 0.00000 0.00456 0.00456 2.91724 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09565 -0.00001 0.00000 -0.00091 -0.00091 -2.09656 D9 2.17117 -0.00001 0.00000 -0.00157 -0.00157 2.16959 D10 -2.17117 0.00001 0.00000 0.00157 0.00157 -2.16959 D11 2.01637 0.00000 0.00000 0.00067 0.00067 2.01703 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09565 0.00001 0.00000 0.00091 0.00091 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01637 0.00000 0.00000 -0.00067 -0.00067 -2.01703 D16 -1.13496 0.00038 0.00000 -0.00148 -0.00148 -1.13644 D17 -3.06441 -0.00012 0.00000 -0.00564 -0.00564 -3.07006 D18 0.59859 0.00003 0.00000 -0.00647 -0.00647 0.59213 D19 1.63998 0.00011 0.00000 -0.00428 -0.00428 1.63570 D20 -0.28948 -0.00039 0.00000 -0.00844 -0.00844 -0.29792 D21 -2.90965 -0.00024 0.00000 -0.00926 -0.00926 -2.91892 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09990 -0.00014 0.00000 -0.00200 -0.00200 2.09790 D24 -2.16631 -0.00014 0.00000 -0.00212 -0.00212 -2.16843 D25 2.16631 0.00014 0.00000 0.00212 0.00212 2.16843 D26 -2.01698 0.00000 0.00000 0.00012 0.00012 -2.01685 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09990 0.00014 0.00000 0.00200 0.00200 -2.09790 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00000 0.00000 -0.00012 -0.00012 2.01685 D31 1.13496 -0.00038 0.00000 0.00148 0.00148 1.13644 D32 -1.63998 -0.00011 0.00000 0.00428 0.00428 -1.63570 D33 -0.59859 -0.00003 0.00000 0.00647 0.00647 -0.59213 D34 2.90965 0.00024 0.00000 0.00926 0.00926 2.91892 D35 3.06441 0.00012 0.00000 0.00564 0.00564 3.07006 D36 0.28948 0.00039 0.00000 0.00844 0.00844 0.29792 D37 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708 D38 0.59570 0.00035 0.00000 -0.00194 -0.00194 0.59376 D39 -3.07649 0.00007 0.00000 0.00230 0.00230 -3.07420 D40 1.63872 0.00005 0.00000 -0.00362 -0.00361 1.63511 D41 -2.91268 0.00008 0.00000 -0.00456 -0.00456 -2.91724 D42 -0.30168 -0.00020 0.00000 -0.00033 -0.00033 -0.30201 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007617 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-9.506845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665426 2.718100 0.042548 2 6 0 1.408760 1.556010 -0.030408 3 6 0 0.879520 0.390077 -0.546863 4 6 0 -0.671189 -0.104509 0.850175 5 6 0 -0.597516 0.916125 1.777051 6 6 0 -0.882574 2.224378 1.437144 7 1 0 1.086214 3.590369 0.506443 8 1 0 2.262440 1.469882 0.619745 9 1 0 0.004787 0.749822 2.653669 10 1 0 -1.642731 2.415259 0.702408 11 1 0 -0.755581 3.002944 2.165721 12 1 0 -0.055688 2.921434 -0.727363 13 1 0 1.461503 -0.512163 -0.528721 14 1 0 0.169913 0.452284 -1.350953 15 1 0 -1.417005 -0.053851 0.078705 16 1 0 -0.379667 -1.099388 1.129994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381420 0.000000 3 C 2.411002 1.380659 0.000000 4 C 3.225821 2.803380 2.145001 0.000000 5 C 2.801898 2.775158 2.803380 1.380659 0.000000 6 C 2.141252 2.801898 3.225821 2.411002 1.381420 7 H 1.073832 2.128582 3.375507 4.105940 3.406020 8 H 2.107524 1.076516 2.106993 3.337361 3.134542 9 H 3.335943 3.134542 3.337361 2.106993 1.076516 10 H 2.419652 3.253756 3.467534 2.704618 2.120079 11 H 2.570654 3.406020 4.105940 3.375507 2.128582 12 H 1.074296 2.120079 2.704618 3.467534 3.253756 13 H 3.375601 2.128012 1.073810 2.572141 3.405311 14 H 2.705790 2.120565 1.074232 2.421247 3.253998 15 H 3.467209 3.253998 2.421247 1.074232 2.120565 16 H 4.104628 3.405311 2.572141 1.073810 2.128012 6 7 8 9 10 6 C 0.000000 7 H 2.570654 0.000000 8 H 3.335943 2.427511 0.000000 9 H 2.107524 3.721393 3.122872 0.000000 10 H 1.074296 2.977655 4.018822 3.048839 0.000000 11 H 1.073832 2.547642 3.721393 2.427511 1.809335 12 H 2.419652 1.809335 3.048839 4.018822 2.195259 13 H 4.104628 4.247726 2.426721 3.720515 4.440917 14 H 3.467209 3.759935 3.049234 4.019055 3.369754 15 H 2.705790 4.441780 4.019055 3.049234 2.556651 16 H 3.375601 4.952923 3.720515 2.426721 3.759110 11 12 13 14 15 11 H 0.000000 12 H 2.977655 0.000000 13 H 4.952923 3.759110 0.000000 14 H 4.441780 2.556651 1.809538 0.000000 15 H 3.759935 3.369754 2.977385 2.195086 0.000000 16 H 4.247726 4.440917 2.546777 2.977385 1.809538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179233 1.205603 1.070626 2 6 0 -0.415889 -0.000088 1.387579 3 6 0 0.179233 -1.205398 1.072500 4 6 0 0.179233 -1.205398 -1.072500 5 6 0 -0.415889 -0.000088 -1.387579 6 6 0 0.179233 1.205603 -1.070626 7 1 0 -0.338725 2.124051 1.273821 8 1 0 -1.478274 0.000019 1.561436 9 1 0 -1.478274 0.000019 -1.561436 10 1 0 1.250762 1.277776 -1.097629 11 1 0 -0.338725 2.124051 -1.273821 12 1 0 1.250762 1.277776 1.097629 13 1 0 -0.339884 -2.123674 1.273389 14 1 0 1.250657 -1.278875 1.097543 15 1 0 1.250657 -1.278875 -1.097543 16 1 0 -0.339884 -2.123674 -1.273389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370440 3.7575427 2.3820438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8594446520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000169 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792493 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592724 0.000113099 0.000830035 2 6 0.000183948 -0.000121666 -0.000904544 3 6 0.000337713 -0.000151844 0.000378504 4 6 0.000391766 -0.000134604 0.000329807 5 6 -0.000819580 -0.000441733 -0.000000463 6 6 0.000770783 0.000547979 -0.000398352 7 1 0.000082803 0.000084726 -0.000150468 8 1 -0.000154657 -0.000006233 -0.000098643 9 1 -0.000083811 0.000016363 -0.000162469 10 1 -0.000077013 0.000022527 0.000170856 11 1 -0.000173693 0.000002919 0.000080609 12 1 0.000156873 0.000097123 -0.000039853 13 1 0.000100572 0.000013650 -0.000225465 14 1 0.000103507 0.000040684 0.000014007 15 1 -0.000005061 0.000006057 0.000111816 16 1 -0.000221427 -0.000089048 0.000064624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904544 RMS 0.000314906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500994 RMS 0.000153785 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 --- -0.21978 0.00584 0.01406 0.01538 0.01982 Eigenvalues --- 0.02668 0.03783 0.04074 0.05261 0.06234 Eigenvalues --- 0.06274 0.06411 0.06580 0.06675 0.07284 Eigenvalues --- 0.07862 0.07882 0.08272 0.08273 0.08670 Eigenvalues --- 0.09697 0.10036 0.14985 0.14987 0.15430 Eigenvalues --- 0.15866 0.19219 0.24247 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34486 Eigenvalues --- 0.34495 0.34598 0.36451 0.38513 0.40698 Eigenvalues --- 0.40862 0.451221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62415 -0.54862 -0.18070 -0.18070 0.17271 R1 D42 D4 A25 A1 1 0.17271 -0.11632 0.11632 0.10571 0.10571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.17271 0.00061 -0.21978 2 R2 -0.58227 -0.54862 0.00000 0.00584 3 R3 0.00413 -0.00419 0.00000 0.01406 4 R4 0.00304 -0.00249 0.00011 0.01538 5 R5 -0.05310 -0.18070 0.00000 0.01982 6 R6 0.00003 0.01827 -0.00002 0.02668 7 R7 0.58334 0.62415 -0.00015 0.03783 8 R8 -0.00406 -0.00738 0.00000 0.04074 9 R9 -0.00298 -0.00350 0.00000 0.05261 10 R10 -0.05310 -0.18070 -0.00001 0.06234 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00738 0.00000 0.06411 13 R13 0.05322 0.17271 0.00000 0.06580 14 R14 0.00003 0.01827 0.00020 0.06675 15 R15 0.00304 -0.00249 -0.00003 0.07284 16 R16 0.00413 -0.00419 0.00000 0.07862 17 A1 0.10957 0.10571 -0.00015 0.07882 18 A2 -0.04407 -0.04020 -0.00008 0.08272 19 A3 -0.01436 -0.01985 0.00000 0.08273 20 A4 0.04290 -0.01156 0.00000 0.08670 21 A5 0.00072 0.04443 0.00003 0.09697 22 A6 -0.02079 -0.01062 0.00002 0.10036 23 A7 0.00007 -0.03267 0.00000 0.14985 24 A8 -0.00688 0.01311 0.00011 0.14987 25 A9 0.00691 0.01195 0.00048 0.15430 26 A10 -0.11026 -0.09327 0.00000 0.15866 27 A11 0.04372 0.05267 0.00000 0.19219 28 A12 0.01400 -0.00047 0.00089 0.24247 29 A13 -0.04279 0.01685 -0.00002 0.34421 30 A14 0.00011 -0.05245 0.00000 0.34437 31 A15 0.02054 0.01161 0.00000 0.34437 32 A16 -0.11026 -0.09327 -0.00001 0.34440 33 A17 0.00011 -0.05245 0.00000 0.34441 34 A18 -0.04279 0.01685 0.00000 0.34441 35 A19 0.01400 -0.00047 -0.00013 0.34486 36 A20 0.04372 0.05267 0.00005 0.34495 37 A21 0.02054 0.01161 0.00000 0.34598 38 A22 0.00007 -0.03267 -0.00053 0.36451 39 A23 0.00691 0.01195 0.00000 0.38513 40 A24 -0.00688 0.01311 0.00000 0.40698 41 A25 0.10957 0.10571 -0.00042 0.40862 42 A26 0.00072 0.04443 0.00030 0.45122 43 A27 0.04290 -0.01156 0.000001000.00000 44 A28 -0.01436 -0.01985 0.000001000.00000 45 A29 -0.04407 -0.04020 0.000001000.00000 46 A30 -0.02079 -0.01062 0.000001000.00000 47 D1 0.05642 0.05531 0.000001000.00000 48 D2 0.05471 0.07553 0.000001000.00000 49 D3 0.16584 0.09610 0.000001000.00000 50 D4 0.16412 0.11632 0.000001000.00000 51 D5 -0.00504 -0.05398 0.000001000.00000 52 D6 -0.00675 -0.03376 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00343 -0.00964 0.000001000.00000 55 D9 0.01257 -0.00739 0.000001000.00000 56 D10 -0.01257 0.00739 0.000001000.00000 57 D11 -0.01600 -0.00225 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00343 0.00964 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01600 0.00225 0.000001000.00000 62 D16 0.05506 0.04563 0.000001000.00000 63 D17 0.16488 0.06529 0.000001000.00000 64 D18 -0.00617 -0.07261 0.000001000.00000 65 D19 0.05399 0.02564 0.000001000.00000 66 D20 0.16381 0.04531 0.000001000.00000 67 D21 -0.00724 -0.09260 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00343 -0.03066 0.000001000.00000 70 D24 0.01264 -0.02845 0.000001000.00000 71 D25 -0.01264 0.02845 0.000001000.00000 72 D26 -0.01607 -0.00221 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00343 0.03066 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01607 0.00221 0.000001000.00000 77 D31 -0.05506 -0.04563 0.000001000.00000 78 D32 -0.05399 -0.02564 0.000001000.00000 79 D33 0.00617 0.07261 0.000001000.00000 80 D34 0.00724 0.09260 0.000001000.00000 81 D35 -0.16488 -0.06529 0.000001000.00000 82 D36 -0.16381 -0.04531 0.000001000.00000 83 D37 -0.05642 -0.05531 0.000001000.00000 84 D38 0.00504 0.05398 0.000001000.00000 85 D39 -0.16584 -0.09610 0.000001000.00000 86 D40 -0.05471 -0.07553 0.000001000.00000 87 D41 0.00675 0.03376 0.000001000.00000 88 D42 -0.16412 -0.11632 0.000001000.00000 RFO step: Lambda0=1.700403338D-06 Lambda=-8.72805886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146324 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00043 0.00000 0.00028 0.00028 2.61078 R2 4.04638 -0.00020 0.00000 0.00034 0.00034 4.04673 R3 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R4 2.03013 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60907 -0.00007 0.00000 0.00069 0.00069 2.60975 R6 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R7 4.05346 0.00050 0.00000 -0.00152 -0.00152 4.05194 R8 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R9 2.03000 -0.00008 0.00000 -0.00014 -0.00014 2.02987 R10 2.60907 -0.00007 0.00000 0.00069 0.00069 2.60975 R11 2.03000 -0.00008 0.00000 -0.00014 -0.00014 2.02987 R12 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R13 2.61050 0.00043 0.00000 0.00028 0.00028 2.61078 R14 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R15 2.03013 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 A1 1.80230 0.00006 0.00000 0.00041 0.00041 1.80270 A2 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A3 2.07438 -0.00001 0.00000 0.00021 0.00021 2.07459 A4 1.76117 0.00017 0.00000 0.00078 0.00078 1.76195 A5 1.59593 -0.00003 0.00000 -0.00068 -0.00067 1.59526 A6 2.00301 -0.00005 0.00000 -0.00041 -0.00041 2.00261 A7 2.12221 0.00040 0.00000 0.00128 0.00127 2.12348 A8 2.05118 -0.00019 0.00000 -0.00038 -0.00038 2.05080 A9 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05090 A10 1.80103 -0.00003 0.00000 0.00074 0.00074 1.80177 A11 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A12 2.07637 -0.00006 0.00000 -0.00068 -0.00068 2.07569 A13 1.75898 0.00025 0.00000 0.00179 0.00179 1.76077 A14 1.59411 -0.00006 0.00000 -0.00033 -0.00033 1.59378 A15 2.00349 -0.00002 0.00000 -0.00054 -0.00055 2.00294 A16 1.80103 -0.00003 0.00000 0.00074 0.00074 1.80177 A17 1.59411 -0.00006 0.00000 -0.00033 -0.00033 1.59378 A18 1.75898 0.00025 0.00000 0.00179 0.00179 1.76077 A19 2.07637 -0.00006 0.00000 -0.00068 -0.00068 2.07569 A20 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A21 2.00349 -0.00002 0.00000 -0.00054 -0.00055 2.00294 A22 2.12221 0.00040 0.00000 0.00128 0.00127 2.12348 A23 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05090 A24 2.05118 -0.00019 0.00000 -0.00038 -0.00038 2.05080 A25 1.80230 0.00006 0.00000 0.00041 0.00041 1.80270 A26 1.59593 -0.00003 0.00000 -0.00068 -0.00067 1.59526 A27 1.76117 0.00017 0.00000 0.00078 0.00078 1.76195 A28 2.07438 -0.00001 0.00000 0.00021 0.00021 2.07459 A29 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A30 2.00301 -0.00005 0.00000 -0.00041 -0.00041 2.00261 D1 1.13708 -0.00023 0.00000 -0.00197 -0.00197 1.13511 D2 -1.63511 -0.00008 0.00000 -0.00302 -0.00302 -1.63812 D3 3.07420 0.00001 0.00000 -0.00076 -0.00076 3.07344 D4 0.30201 0.00015 0.00000 -0.00181 -0.00181 0.30020 D5 -0.59376 -0.00023 0.00000 -0.00148 -0.00148 -0.59524 D6 2.91724 -0.00009 0.00000 -0.00253 -0.00253 2.91471 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00001 0.00000 -0.00009 -0.00009 -2.09665 D9 2.16959 0.00004 0.00000 0.00038 0.00038 2.16998 D10 -2.16959 -0.00004 0.00000 -0.00038 -0.00038 -2.16998 D11 2.01703 -0.00003 0.00000 -0.00047 -0.00047 2.01656 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00001 0.00000 0.00009 0.00009 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01703 0.00003 0.00000 0.00047 0.00047 -2.01656 D16 -1.13644 0.00027 0.00000 0.00180 0.00180 -1.13464 D17 -3.07006 -0.00002 0.00000 -0.00097 -0.00097 -3.07103 D18 0.59213 0.00016 0.00000 0.00162 0.00162 0.59375 D19 1.63570 0.00014 0.00000 0.00288 0.00288 1.63858 D20 -0.29792 -0.00016 0.00000 0.00010 0.00010 -0.29782 D21 -2.91892 0.00002 0.00000 0.00270 0.00270 -2.91622 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09790 -0.00009 0.00000 -0.00068 -0.00068 2.09722 D24 -2.16843 -0.00010 0.00000 -0.00111 -0.00111 -2.16954 D25 2.16843 0.00010 0.00000 0.00111 0.00111 2.16954 D26 -2.01685 0.00001 0.00000 0.00042 0.00042 -2.01643 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09790 0.00009 0.00000 0.00068 0.00068 -2.09722 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01685 -0.00001 0.00000 -0.00042 -0.00042 2.01643 D31 1.13644 -0.00027 0.00000 -0.00180 -0.00180 1.13464 D32 -1.63570 -0.00014 0.00000 -0.00288 -0.00288 -1.63858 D33 -0.59213 -0.00016 0.00000 -0.00162 -0.00162 -0.59375 D34 2.91892 -0.00002 0.00000 -0.00270 -0.00270 2.91622 D35 3.07006 0.00002 0.00000 0.00097 0.00097 3.07103 D36 0.29792 0.00016 0.00000 -0.00010 -0.00010 0.29782 D37 -1.13708 0.00023 0.00000 0.00197 0.00197 -1.13511 D38 0.59376 0.00023 0.00000 0.00148 0.00148 0.59524 D39 -3.07420 -0.00001 0.00000 0.00076 0.00076 -3.07344 D40 1.63511 0.00008 0.00000 0.00302 0.00302 1.63812 D41 -2.91724 0.00009 0.00000 0.00253 0.00253 -2.91471 D42 -0.30201 -0.00015 0.00000 0.00181 0.00181 -0.30020 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.006749 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-3.514833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665549 2.718636 0.042734 2 6 0 1.408648 1.556299 -0.031459 3 6 0 0.879606 0.389204 -0.546459 4 6 0 -0.670521 -0.105196 0.850054 5 6 0 -0.598597 0.916105 1.776873 6 6 0 -0.882582 2.224873 1.437449 7 1 0 1.087227 3.590724 0.506273 8 1 0 2.264037 1.470977 0.616417 9 1 0 0.001216 0.749269 2.654998 10 1 0 -1.642221 2.416879 0.702573 11 1 0 -0.755905 3.002872 2.166755 12 1 0 -0.056096 2.922760 -0.726371 13 1 0 1.462853 -0.512317 -0.529572 14 1 0 0.169846 0.450850 -1.350363 15 1 0 -1.415968 -0.054932 0.078301 16 1 0 -0.380478 -1.100232 1.131090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381568 0.000000 3 C 2.412307 1.381022 0.000000 4 C 3.226589 2.803672 2.144195 0.000000 5 C 2.802574 2.776499 2.803672 1.381022 0.000000 6 C 2.141435 2.802574 3.226589 2.412307 1.381568 7 H 1.073879 2.128697 3.376548 4.107029 3.407347 8 H 2.107351 1.076436 2.106932 3.339243 3.138346 9 H 3.338213 3.138346 3.339243 2.106932 1.076436 10 H 2.419141 3.253798 3.468595 2.706809 2.120282 11 H 2.571534 3.407347 4.107029 3.376548 2.128697 12 H 1.074226 2.120282 2.706809 3.468595 3.253798 13 H 3.376727 2.128433 1.073873 2.573014 3.407294 14 H 2.707267 2.120414 1.074161 2.420173 3.253701 15 H 3.467947 3.253701 2.420173 1.074161 2.120414 16 H 4.106391 3.407294 2.573014 1.073873 2.128433 6 7 8 9 10 6 C 0.000000 7 H 2.571534 0.000000 8 H 3.338213 2.427002 0.000000 9 H 2.107351 3.724286 3.130022 0.000000 10 H 1.074226 2.977638 4.020075 3.048569 0.000000 11 H 1.073879 2.549491 3.724286 2.427002 1.809081 12 H 2.419141 1.809081 3.048569 4.020075 2.193988 13 H 4.106391 4.248412 2.426652 3.724174 4.442955 14 H 3.467947 3.761315 3.048692 4.020001 3.370964 15 H 2.707267 4.442966 4.020001 3.048692 2.559444 16 H 3.376727 4.954757 3.724174 2.426652 3.761076 11 12 13 14 15 11 H 0.000000 12 H 2.977638 0.000000 13 H 4.954757 3.761076 0.000000 14 H 4.442966 2.559444 1.809215 0.000000 15 H 3.761315 3.370964 2.977637 2.193559 0.000000 16 H 4.248412 4.442955 2.549767 2.977637 1.809215 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178874 1.206214 1.070717 2 6 0 -0.415080 -0.000070 1.388250 3 6 0 0.178874 -1.206092 1.072098 4 6 0 0.178874 -1.206092 -1.072098 5 6 0 -0.415080 -0.000070 -1.388250 6 6 0 0.178874 1.206214 -1.070717 7 1 0 -0.339572 2.124257 1.274746 8 1 0 -1.476903 -0.000022 1.565011 9 1 0 -1.476903 -0.000022 -1.565011 10 1 0 1.250273 1.279526 -1.096994 11 1 0 -0.339572 2.124257 -1.274746 12 1 0 1.250273 1.279526 1.096994 13 1 0 -0.340010 -2.124155 1.274884 14 1 0 1.250210 -1.279918 1.096779 15 1 0 1.250210 -1.279918 -1.096779 16 1 0 -0.340010 -2.124155 -1.274884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345227 3.7568856 2.3803250 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8178512655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797469 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419719 -0.000150602 0.000628818 2 6 0.000224769 -0.000060928 -0.000822922 3 6 0.000203993 0.000114385 0.000374470 4 6 0.000305267 0.000146686 0.000283233 5 6 -0.000764814 -0.000376547 0.000068596 6 6 0.000661376 0.000194204 -0.000345143 7 1 0.000086035 0.000029882 -0.000128018 8 1 -0.000150056 -0.000025774 0.000029511 9 1 0.000043179 0.000035857 -0.000144575 10 1 -0.000079663 0.000006376 0.000095353 11 1 -0.000134413 -0.000040428 0.000070585 12 1 0.000091276 0.000060896 -0.000058647 13 1 0.000083697 0.000059045 -0.000133850 14 1 0.000040411 0.000024256 -0.000033873 15 1 -0.000041815 -0.000001970 0.000040205 16 1 -0.000149522 -0.000015339 0.000076258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822922 RMS 0.000259535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358922 RMS 0.000097820 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 --- -0.20708 0.00584 0.01405 0.01470 0.01980 Eigenvalues --- 0.02090 0.03550 0.04070 0.05259 0.06106 Eigenvalues --- 0.06260 0.06276 0.06413 0.06584 0.07244 Eigenvalues --- 0.07604 0.07857 0.08242 0.08275 0.08675 Eigenvalues --- 0.09712 0.10036 0.12354 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22424 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35796 0.38513 0.40357 Eigenvalues --- 0.40704 0.454501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61498 -0.55467 -0.17820 -0.17820 0.17527 R1 A25 A1 D38 D5 1 0.17527 0.11844 0.11844 0.09218 -0.09218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.17527 0.00054 -0.20708 2 R2 -0.58252 -0.55467 0.00000 0.00584 3 R3 0.00412 -0.00389 0.00000 0.01405 4 R4 0.00303 -0.00281 -0.00023 0.01470 5 R5 -0.05311 -0.17820 0.00000 0.01980 6 R6 0.00002 0.01992 -0.00023 0.02090 7 R7 0.58325 0.61498 0.00010 0.03550 8 R8 -0.00407 -0.00709 0.00000 0.04070 9 R9 -0.00299 -0.00347 0.00000 0.05259 10 R10 -0.05311 -0.17820 0.00014 0.06106 11 R11 -0.00299 -0.00347 -0.00008 0.06260 12 R12 -0.00407 -0.00709 0.00000 0.06276 13 R13 0.05319 0.17527 0.00000 0.06413 14 R14 0.00002 0.01992 0.00000 0.06584 15 R15 0.00303 -0.00281 -0.00006 0.07244 16 R16 0.00412 -0.00389 -0.00010 0.07604 17 A1 0.10968 0.11844 0.00000 0.07857 18 A2 -0.04418 -0.04659 -0.00003 0.08242 19 A3 -0.01434 -0.01442 0.00000 0.08275 20 A4 0.04295 -0.00807 0.00000 0.08675 21 A5 0.00053 0.04033 0.00000 0.09712 22 A6 -0.02079 -0.01610 0.00003 0.10036 23 A7 0.00004 -0.02146 0.00044 0.12354 24 A8 -0.00685 0.00729 0.00000 0.14993 25 A9 0.00688 0.00882 -0.00002 0.15015 26 A10 -0.11015 -0.07983 0.00000 0.15873 27 A11 0.04397 0.05880 0.00000 0.19231 28 A12 0.01408 -0.01749 0.00024 0.22424 29 A13 -0.04285 0.05987 -0.00001 0.34418 30 A14 0.00001 -0.07136 0.00000 0.34437 31 A15 0.02062 0.00231 0.00000 0.34437 32 A16 -0.11015 -0.07983 -0.00001 0.34439 33 A17 0.00001 -0.07136 0.00000 0.34441 34 A18 -0.04285 0.05987 0.00000 0.34441 35 A19 0.01408 -0.01749 -0.00002 0.34487 36 A20 0.04397 0.05880 0.00000 0.34507 37 A21 0.02062 0.00231 0.00000 0.34598 38 A22 0.00004 -0.02146 -0.00022 0.35796 39 A23 0.00688 0.00882 0.00000 0.38513 40 A24 -0.00685 0.00729 -0.00021 0.40357 41 A25 0.10968 0.11844 0.00000 0.40704 42 A26 0.00053 0.04033 -0.00022 0.45450 43 A27 0.04295 -0.00807 0.000001000.00000 44 A28 -0.01434 -0.01442 0.000001000.00000 45 A29 -0.04418 -0.04659 0.000001000.00000 46 A30 -0.02079 -0.01610 0.000001000.00000 47 D1 0.05608 0.02163 0.000001000.00000 48 D2 0.05448 0.03587 0.000001000.00000 49 D3 0.16561 0.07269 0.000001000.00000 50 D4 0.16401 0.08692 0.000001000.00000 51 D5 -0.00525 -0.09218 0.000001000.00000 52 D6 -0.00685 -0.07794 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00336 -0.01616 0.000001000.00000 55 D9 0.01271 -0.00781 0.000001000.00000 56 D10 -0.01271 0.00781 0.000001000.00000 57 D11 -0.01606 -0.00835 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00336 0.01616 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 0.00835 0.000001000.00000 62 D16 0.05514 0.07869 0.000001000.00000 63 D17 0.16496 0.03254 0.000001000.00000 64 D18 -0.00602 -0.05946 0.000001000.00000 65 D19 0.05398 0.06414 0.000001000.00000 66 D20 0.16380 0.01799 0.000001000.00000 67 D21 -0.00718 -0.07401 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00334 -0.05159 0.000001000.00000 70 D24 0.01277 -0.05819 0.000001000.00000 71 D25 -0.01277 0.05819 0.000001000.00000 72 D26 -0.01611 0.00660 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00334 0.05159 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01611 -0.00660 0.000001000.00000 77 D31 -0.05514 -0.07869 0.000001000.00000 78 D32 -0.05398 -0.06414 0.000001000.00000 79 D33 0.00602 0.05946 0.000001000.00000 80 D34 0.00718 0.07401 0.000001000.00000 81 D35 -0.16496 -0.03254 0.000001000.00000 82 D36 -0.16380 -0.01799 0.000001000.00000 83 D37 -0.05608 -0.02163 0.000001000.00000 84 D38 0.00525 0.09218 0.000001000.00000 85 D39 -0.16561 -0.07269 0.000001000.00000 86 D40 -0.05448 -0.03587 0.000001000.00000 87 D41 0.00685 0.07794 0.000001000.00000 88 D42 -0.16401 -0.08692 0.000001000.00000 RFO step: Lambda0=1.412195632D-06 Lambda=-9.04924518D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166609 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 ClnCor: largest displacement from symmetrization is 2.67D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00007 0.00000 -0.00047 -0.00047 2.61031 R2 4.04673 -0.00014 0.00000 -0.00209 -0.00209 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 0.00053 0.00053 2.61029 R6 2.03417 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R7 4.05194 0.00036 0.00000 -0.00675 -0.00675 4.04519 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02987 0.00000 0.00000 0.00019 0.00019 2.03006 R10 2.60975 -0.00029 0.00000 0.00053 0.00053 2.61029 R11 2.02987 0.00000 0.00000 0.00019 0.00019 2.03006 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61078 0.00007 0.00000 -0.00047 -0.00047 2.61031 R14 2.03417 -0.00010 0.00000 -0.00002 -0.00002 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 1.80270 0.00009 0.00000 0.00159 0.00159 1.80429 A2 2.08887 -0.00006 0.00000 -0.00071 -0.00072 2.08815 A3 2.07459 -0.00001 0.00000 0.00016 0.00016 2.07475 A4 1.76195 0.00011 0.00000 0.00113 0.00113 1.76308 A5 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A6 2.00261 -0.00002 0.00000 -0.00066 -0.00067 2.00194 A7 2.12348 0.00011 0.00000 -0.00017 -0.00017 2.12331 A8 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A9 2.05090 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A10 1.80177 0.00002 0.00000 0.00242 0.00242 1.80419 A11 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A12 2.07569 -0.00003 0.00000 -0.00157 -0.00157 2.07411 A13 1.76077 0.00016 0.00000 0.00352 0.00352 1.76429 A14 1.59378 -0.00005 0.00000 0.00062 0.00063 1.59440 A15 2.00294 0.00000 0.00000 -0.00121 -0.00122 2.00173 A16 1.80177 0.00002 0.00000 0.00242 0.00242 1.80419 A17 1.59378 -0.00005 0.00000 0.00062 0.00063 1.59440 A18 1.76077 0.00016 0.00000 0.00352 0.00352 1.76429 A19 2.07569 -0.00003 0.00000 -0.00157 -0.00157 2.07411 A20 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A21 2.00294 0.00000 0.00000 -0.00121 -0.00122 2.00173 A22 2.12348 0.00011 0.00000 -0.00017 -0.00017 2.12331 A23 2.05090 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A24 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A25 1.80270 0.00009 0.00000 0.00159 0.00159 1.80429 A26 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A27 1.76195 0.00011 0.00000 0.00113 0.00113 1.76308 A28 2.07459 -0.00001 0.00000 0.00016 0.00016 2.07475 A29 2.08887 -0.00006 0.00000 -0.00071 -0.00072 2.08815 A30 2.00261 -0.00002 0.00000 -0.00066 -0.00067 2.00194 D1 1.13511 -0.00016 0.00000 -0.00430 -0.00430 1.13081 D2 -1.63812 -0.00002 0.00000 -0.00209 -0.00209 -1.64021 D3 3.07344 0.00001 0.00000 -0.00211 -0.00211 3.07133 D4 0.30020 0.00016 0.00000 0.00010 0.00010 0.30030 D5 -0.59524 -0.00019 0.00000 -0.00484 -0.00484 -0.60007 D6 2.91471 -0.00004 0.00000 -0.00263 -0.00263 2.91209 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00001 0.00000 -0.00032 -0.00032 -2.09697 D9 2.16998 0.00001 0.00000 0.00032 0.00032 2.17029 D10 -2.16998 -0.00001 0.00000 -0.00032 -0.00032 -2.17029 D11 2.01656 -0.00001 0.00000 -0.00063 -0.00064 2.01592 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 -0.00001 0.00000 0.00032 0.00032 2.09697 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01656 0.00001 0.00000 0.00063 0.00064 -2.01592 D16 -1.13464 0.00019 0.00000 0.00388 0.00388 -1.13076 D17 -3.07103 0.00000 0.00000 -0.00190 -0.00190 -3.07293 D18 0.59375 0.00014 0.00000 0.00555 0.00555 0.59930 D19 1.63858 0.00005 0.00000 0.00167 0.00167 1.64025 D20 -0.29782 -0.00015 0.00000 -0.00411 -0.00411 -0.30192 D21 -2.91622 0.00000 0.00000 0.00334 0.00334 -2.91288 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09722 -0.00004 0.00000 -0.00106 -0.00106 2.09616 D24 -2.16954 -0.00003 0.00000 -0.00175 -0.00175 -2.17129 D25 2.16954 0.00003 0.00000 0.00175 0.00175 2.17129 D26 -2.01643 0.00000 0.00000 0.00069 0.00069 -2.01574 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09722 0.00004 0.00000 0.00106 0.00106 -2.09616 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01643 0.00000 0.00000 -0.00069 -0.00069 2.01574 D31 1.13464 -0.00019 0.00000 -0.00388 -0.00388 1.13076 D32 -1.63858 -0.00005 0.00000 -0.00167 -0.00167 -1.64025 D33 -0.59375 -0.00014 0.00000 -0.00555 -0.00555 -0.59930 D34 2.91622 0.00000 0.00000 -0.00334 -0.00334 2.91288 D35 3.07103 0.00000 0.00000 0.00190 0.00190 3.07293 D36 0.29782 0.00015 0.00000 0.00411 0.00411 0.30192 D37 -1.13511 0.00016 0.00000 0.00430 0.00430 -1.13081 D38 0.59524 0.00019 0.00000 0.00484 0.00484 0.60007 D39 -3.07344 -0.00001 0.00000 0.00211 0.00211 -3.07133 D40 1.63812 0.00002 0.00000 0.00209 0.00209 1.64021 D41 -2.91471 0.00004 0.00000 0.00263 0.00263 -2.91209 D42 -0.30020 -0.00016 0.00000 -0.00010 -0.00010 -0.30030 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007396 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-3.818320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665315 2.718242 0.043182 2 6 0 1.409172 1.556817 -0.033037 3 6 0 0.878849 0.388542 -0.544790 4 6 0 -0.668694 -0.105034 0.849396 5 6 0 -0.600279 0.915919 1.777283 6 6 0 -0.882018 2.224733 1.437179 7 1 0 1.087994 3.590282 0.505973 8 1 0 2.266132 1.472405 0.612867 9 1 0 -0.002698 0.748780 2.656861 10 1 0 -1.641411 2.417774 0.702297 11 1 0 -0.756076 3.002132 2.167299 12 1 0 -0.056690 2.923208 -0.725382 13 1 0 1.464138 -0.511739 -0.530896 14 1 0 0.169531 0.450263 -1.349213 15 1 0 -1.414675 -0.055007 0.078002 16 1 0 -0.381976 -1.100542 1.132273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381319 0.000000 3 C 2.412221 1.381304 0.000000 4 C 3.224973 2.803207 2.140622 0.000000 5 C 2.803070 2.779551 2.803207 1.381304 0.000000 6 C 2.140331 2.803070 3.224973 2.412221 1.381319 7 H 1.073911 2.128067 3.376238 4.106002 3.408623 8 H 2.106957 1.076428 2.107007 3.340279 3.143542 9 H 3.340110 3.143542 3.340279 2.107007 1.076428 10 H 2.417788 3.253925 3.467668 2.707836 2.120169 11 H 2.571540 3.408623 4.106002 3.376238 2.128067 12 H 1.074241 2.120169 2.707836 3.467668 3.253925 13 H 3.376458 2.128335 1.073901 2.572856 3.409944 14 H 2.707083 2.119786 1.074262 2.417614 3.253371 15 H 3.466768 3.253371 2.417614 1.074262 2.119786 16 H 4.106830 3.409944 2.572856 1.073901 2.128335 6 7 8 9 10 6 C 0.000000 7 H 2.571540 0.000000 8 H 3.340110 2.425869 0.000000 9 H 2.106957 3.726938 3.138333 0.000000 10 H 1.074241 2.977074 4.021270 3.048154 0.000000 11 H 1.073911 2.550788 3.726938 2.425869 1.808735 12 H 2.417788 1.808735 3.048154 4.021270 2.192047 13 H 4.106830 4.247724 2.426564 3.728580 4.443788 14 H 3.466768 3.760985 3.047994 4.020871 3.370357 15 H 2.707083 4.442369 4.020871 3.047994 2.560429 16 H 3.376458 4.955492 3.728580 2.426564 3.761596 11 12 13 14 15 11 H 0.000000 12 H 2.977074 0.000000 13 H 4.955492 3.761596 0.000000 14 H 4.442369 2.560429 1.808618 0.000000 15 H 3.760985 3.370357 2.977738 2.191335 0.000000 16 H 4.247724 4.443788 2.553616 2.977738 1.808618 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692008 1.003786 1.070166 2 6 0 -0.371771 0.182649 1.389776 3 6 0 -0.371771 -1.161205 1.070311 4 6 0 -0.371771 -1.161205 -1.070311 5 6 0 -0.371771 0.182649 -1.389776 6 6 0 0.692008 1.003786 -1.070166 7 1 0 0.631032 2.056140 1.275394 8 1 0 -1.324336 0.650767 1.569167 9 1 0 -1.324336 0.650767 -1.569167 10 1 0 1.686414 0.598225 -1.096024 11 1 0 0.631032 2.056140 -1.275394 12 1 0 1.686414 0.598225 1.096024 13 1 0 -1.241266 -1.756688 1.276808 14 1 0 0.557360 -1.699826 1.095667 15 1 0 0.557360 -1.699826 -1.095667 16 1 0 -1.241266 -1.756688 -1.276808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362624 3.7575906 2.3802570 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8347747378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974054 0.000000 0.000000 0.226314 Ang= 26.16 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801441 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050133 0.000087244 0.000193094 2 6 0.000164504 0.000033528 -0.000221517 3 6 -0.000045595 -0.000079236 -0.000009535 4 6 0.000019502 -0.000058474 -0.000068181 5 6 -0.000227231 -0.000091412 0.000131398 6 6 0.000155021 0.000152677 0.000008270 7 1 0.000034249 0.000039506 -0.000073923 8 1 -0.000133509 -0.000031105 0.000060870 9 1 0.000073738 0.000034994 -0.000125839 10 1 0.000005593 -0.000016705 0.000015857 11 1 -0.000084335 0.000001684 0.000032910 12 1 0.000020249 -0.000012031 0.000002654 13 1 0.000023381 -0.000006009 0.000013367 14 1 0.000023161 -0.000020318 0.000002280 15 1 0.000007872 -0.000025194 0.000016054 16 1 0.000013532 -0.000009150 0.000022240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227231 RMS 0.000083188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136380 RMS 0.000042523 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 --- -0.20642 0.00583 0.01401 0.01552 0.01818 Eigenvalues --- 0.01982 0.03895 0.04073 0.05260 0.06216 Eigenvalues --- 0.06242 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07593 0.07851 0.08237 0.08281 0.08683 Eigenvalues --- 0.09741 0.10047 0.12363 0.14983 0.15005 Eigenvalues --- 0.15903 0.19247 0.22389 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35802 0.38516 0.40355 Eigenvalues --- 0.40708 0.457851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59310 -0.57957 -0.17825 -0.17825 0.17593 R1 A25 A1 D42 D4 1 0.17593 0.11841 0.11841 -0.09848 0.09848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.17593 -0.00001 -0.20642 2 R2 -0.58301 -0.57957 0.00000 0.00583 3 R3 0.00409 -0.00382 0.00000 0.01401 4 R4 0.00301 -0.00192 -0.00006 0.01552 5 R5 -0.05314 -0.17825 -0.00006 0.01818 6 R6 0.00000 0.02055 0.00000 0.01982 7 R7 0.58291 0.59310 0.00008 0.03895 8 R8 -0.00410 -0.00706 0.00000 0.04073 9 R9 -0.00301 -0.00297 0.00000 0.05260 10 R10 -0.05314 -0.17825 -0.00003 0.06216 11 R11 -0.00301 -0.00297 -0.00002 0.06242 12 R12 -0.00410 -0.00706 0.00000 0.06275 13 R13 0.05313 0.17593 0.00000 0.06420 14 R14 0.00000 0.02055 0.00000 0.06595 15 R15 0.00301 -0.00192 0.00000 0.07257 16 R16 0.00409 -0.00382 -0.00004 0.07593 17 A1 0.10997 0.11841 0.00000 0.07851 18 A2 -0.04443 -0.04643 0.00002 0.08237 19 A3 -0.01443 -0.01779 0.00000 0.08281 20 A4 0.04298 -0.01091 0.00000 0.08683 21 A5 0.00021 0.05008 -0.00002 0.09741 22 A6 -0.02086 -0.01664 0.00002 0.10047 23 A7 -0.00002 -0.02976 0.00016 0.12363 24 A8 -0.00681 0.00990 0.00000 0.14983 25 A9 0.00681 0.01097 -0.00002 0.15005 26 A10 -0.10990 -0.08022 0.00000 0.15903 27 A11 0.04456 0.05696 0.00000 0.19247 28 A12 0.01441 -0.01609 0.00023 0.22389 29 A13 -0.04294 0.05009 0.00000 0.34418 30 A14 -0.00033 -0.05924 0.00000 0.34437 31 A15 0.02088 0.00268 0.00000 0.34437 32 A16 -0.10990 -0.08022 -0.00001 0.34439 33 A17 -0.00033 -0.05924 0.00000 0.34441 34 A18 -0.04294 0.05009 0.00000 0.34441 35 A19 0.01441 -0.01609 -0.00002 0.34491 36 A20 0.04456 0.05696 -0.00003 0.34516 37 A21 0.02088 0.00268 0.00000 0.34598 38 A22 -0.00002 -0.02976 -0.00014 0.35802 39 A23 0.00681 0.01097 0.00000 0.38516 40 A24 -0.00681 0.00990 0.00000 0.40355 41 A25 0.10997 0.11841 0.00000 0.40708 42 A26 0.00021 0.05008 0.00020 0.45785 43 A27 0.04298 -0.01091 0.000001000.00000 44 A28 -0.01443 -0.01779 0.000001000.00000 45 A29 -0.04443 -0.04643 0.000001000.00000 46 A30 -0.02086 -0.01664 0.000001000.00000 47 D1 0.05546 0.02668 0.000001000.00000 48 D2 0.05412 0.05097 0.000001000.00000 49 D3 0.16509 0.07419 0.000001000.00000 50 D4 0.16375 0.09848 0.000001000.00000 51 D5 -0.00568 -0.09767 0.000001000.00000 52 D6 -0.00702 -0.07338 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00329 -0.01560 0.000001000.00000 55 D9 0.01292 -0.00861 0.000001000.00000 56 D10 -0.01292 0.00861 0.000001000.00000 57 D11 -0.01621 -0.00699 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00329 0.01560 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01621 0.00699 0.000001000.00000 62 D16 0.05559 0.07364 0.000001000.00000 63 D17 0.16519 0.04054 0.000001000.00000 64 D18 -0.00555 -0.04983 0.000001000.00000 65 D19 0.05418 0.04913 0.000001000.00000 66 D20 0.16378 0.01603 0.000001000.00000 67 D21 -0.00696 -0.07434 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00324 -0.04708 0.000001000.00000 70 D24 0.01298 -0.05187 0.000001000.00000 71 D25 -0.01298 0.05187 0.000001000.00000 72 D26 -0.01622 0.00479 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00324 0.04708 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01622 -0.00479 0.000001000.00000 77 D31 -0.05559 -0.07364 0.000001000.00000 78 D32 -0.05418 -0.04913 0.000001000.00000 79 D33 0.00555 0.04983 0.000001000.00000 80 D34 0.00696 0.07434 0.000001000.00000 81 D35 -0.16519 -0.04054 0.000001000.00000 82 D36 -0.16378 -0.01603 0.000001000.00000 83 D37 -0.05546 -0.02668 0.000001000.00000 84 D38 0.00568 0.09767 0.000001000.00000 85 D39 -0.16509 -0.07419 0.000001000.00000 86 D40 -0.05412 -0.05097 0.000001000.00000 87 D41 0.00702 0.07338 0.000001000.00000 88 D42 -0.16375 -0.09848 0.000001000.00000 RFO step: Lambda0=1.831341329D-10 Lambda=-1.29114245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049505 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00011 0.00000 0.00038 0.00038 2.61070 R2 4.04464 0.00004 0.00000 -0.00083 -0.00083 4.04381 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 2.61029 0.00009 0.00000 0.00037 0.00037 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04519 0.00001 0.00000 -0.00127 -0.00127 4.04391 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R10 2.61029 0.00009 0.00000 0.00037 0.00037 2.61066 R11 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61031 0.00011 0.00000 0.00038 0.00038 2.61070 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80429 -0.00003 0.00000 0.00012 0.00012 1.80441 A2 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A3 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A4 1.76308 0.00005 0.00000 0.00032 0.00032 1.76340 A5 1.59487 0.00002 0.00000 0.00034 0.00034 1.59521 A6 2.00194 -0.00001 0.00000 -0.00023 -0.00024 2.00171 A7 2.12331 0.00014 0.00000 0.00022 0.00022 2.12353 A8 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A9 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A10 1.80419 -0.00002 0.00000 0.00021 0.00021 1.80439 A11 2.08863 -0.00002 0.00000 -0.00018 -0.00018 2.08845 A12 2.07411 0.00002 0.00000 -0.00001 -0.00001 2.07410 A13 1.76429 0.00001 0.00000 0.00012 0.00012 1.76441 A14 1.59440 0.00001 0.00000 0.00054 0.00054 1.59494 A15 2.00173 0.00000 0.00000 -0.00025 -0.00025 2.00148 A16 1.80419 -0.00002 0.00000 0.00021 0.00021 1.80439 A17 1.59440 0.00001 0.00000 0.00054 0.00054 1.59494 A18 1.76429 0.00001 0.00000 0.00012 0.00012 1.76441 A19 2.07411 0.00002 0.00000 -0.00001 -0.00001 2.07410 A20 2.08863 -0.00002 0.00000 -0.00018 -0.00018 2.08845 A21 2.00173 0.00000 0.00000 -0.00025 -0.00025 2.00148 A22 2.12331 0.00014 0.00000 0.00022 0.00022 2.12353 A23 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A24 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A25 1.80429 -0.00003 0.00000 0.00012 0.00012 1.80441 A26 1.59487 0.00002 0.00000 0.00034 0.00034 1.59521 A27 1.76308 0.00005 0.00000 0.00032 0.00032 1.76340 A28 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A29 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A30 2.00194 -0.00001 0.00000 -0.00023 -0.00024 2.00171 D1 1.13081 -0.00003 0.00000 -0.00048 -0.00048 1.13033 D2 -1.64021 0.00003 0.00000 0.00146 0.00146 -1.63876 D3 3.07133 0.00002 0.00000 0.00003 0.00003 3.07136 D4 0.30030 0.00008 0.00000 0.00197 0.00197 0.30227 D5 -0.60007 -0.00003 0.00000 -0.00088 -0.00088 -0.60096 D6 2.91209 0.00003 0.00000 0.00106 0.00106 2.91315 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09697 0.00002 0.00000 0.00013 0.00013 -2.09684 D9 2.17029 0.00002 0.00000 0.00025 0.00025 2.17055 D10 -2.17029 -0.00002 0.00000 -0.00025 -0.00025 -2.17055 D11 2.01592 0.00000 0.00000 -0.00013 -0.00013 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09697 -0.00002 0.00000 -0.00013 -0.00013 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00000 0.00000 0.00013 0.00013 -2.01580 D16 -1.13076 0.00003 0.00000 0.00044 0.00044 -1.13032 D17 -3.07293 0.00003 0.00000 0.00023 0.00023 -3.07270 D18 0.59930 0.00004 0.00000 0.00119 0.00119 0.60050 D19 1.64025 -0.00003 0.00000 -0.00150 -0.00150 1.63874 D20 -0.30192 -0.00002 0.00000 -0.00172 -0.00172 -0.30364 D21 -2.91288 -0.00002 0.00000 -0.00075 -0.00075 -2.91363 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09616 0.00002 0.00000 0.00018 0.00018 2.09634 D24 -2.17129 0.00002 0.00000 0.00006 0.00006 -2.17123 D25 2.17129 -0.00002 0.00000 -0.00006 -0.00006 2.17123 D26 -2.01574 0.00000 0.00000 0.00012 0.00012 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09616 -0.00002 0.00000 -0.00018 -0.00018 -2.09634 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01574 0.00000 0.00000 -0.00012 -0.00012 2.01562 D31 1.13076 -0.00003 0.00000 -0.00044 -0.00044 1.13032 D32 -1.64025 0.00003 0.00000 0.00150 0.00150 -1.63874 D33 -0.59930 -0.00004 0.00000 -0.00119 -0.00119 -0.60050 D34 2.91288 0.00002 0.00000 0.00075 0.00075 2.91363 D35 3.07293 -0.00003 0.00000 -0.00023 -0.00023 3.07270 D36 0.30192 0.00002 0.00000 0.00172 0.00172 0.30364 D37 -1.13081 0.00003 0.00000 0.00048 0.00048 -1.13033 D38 0.60007 0.00003 0.00000 0.00088 0.00088 0.60096 D39 -3.07133 -0.00002 0.00000 -0.00003 -0.00003 -3.07136 D40 1.64021 -0.00003 0.00000 -0.00146 -0.00146 1.63876 D41 -2.91209 -0.00003 0.00000 -0.00106 -0.00106 -2.91315 D42 -0.30030 -0.00008 0.00000 -0.00197 -0.00197 -0.30227 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-6.454642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665163 2.718463 0.043430 2 6 0 1.409027 1.556828 -0.033171 3 6 0 0.878574 0.388268 -0.544674 4 6 0 -0.668482 -0.105153 0.849072 5 6 0 -0.600403 0.915937 1.777129 6 6 0 -0.881852 2.225056 1.437139 7 1 0 1.088084 3.590544 0.505976 8 1 0 2.265127 1.472018 0.613758 9 1 0 -0.001684 0.749038 2.655934 10 1 0 -1.641493 2.418143 0.702561 11 1 0 -0.756164 3.002336 2.167464 12 1 0 -0.056562 2.923644 -0.725307 13 1 0 1.464088 -0.511908 -0.530701 14 1 0 0.169735 0.449779 -1.349522 15 1 0 -1.414814 -0.055600 0.078002 16 1 0 -0.381734 -1.100618 1.132205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779521 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.073935 2.128306 3.376734 4.106265 3.408862 8 H 2.106843 1.076391 2.106896 3.338997 3.142279 9 H 3.338937 3.142279 3.338997 2.106896 1.076391 10 H 2.417706 3.254050 3.467957 2.708365 2.120186 11 H 2.571434 3.408862 4.106265 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254050 13 H 3.376863 2.128435 1.073936 2.572369 3.409831 14 H 2.707895 2.119949 1.074252 2.417514 3.253669 15 H 3.467409 3.253669 2.417514 1.074252 2.119949 16 H 4.106921 3.409831 2.572369 1.073936 2.128435 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338937 2.425943 0.000000 9 H 2.106843 3.726134 3.135540 0.000000 10 H 1.074217 2.977207 4.020537 3.048041 0.000000 11 H 1.073935 2.551035 3.726134 2.425943 1.808599 12 H 2.417706 1.808599 3.048041 4.020537 2.192337 13 H 4.106921 4.248081 2.426399 3.727347 4.444183 14 H 3.467409 3.761734 3.047969 4.020276 3.371357 15 H 2.707895 4.443200 4.020276 3.047969 2.561418 16 H 3.376863 4.955757 3.727347 2.426399 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955757 3.762082 0.000000 14 H 4.443200 2.561418 1.808496 0.000000 15 H 3.761734 3.371357 2.977720 2.191810 0.000000 16 H 4.248081 4.444183 2.553213 2.977720 1.808496 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691892 1.004177 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691892 1.004177 -1.069945 7 1 0 0.630753 2.056479 1.275518 8 1 0 -1.324511 0.650517 1.567770 9 1 0 -1.324511 0.650517 -1.567770 10 1 0 1.686383 0.598909 -1.096169 11 1 0 0.630753 2.056479 -1.275518 12 1 0 1.686383 0.598909 1.096169 13 1 0 -1.241214 -1.756909 1.276607 14 1 0 0.557339 -1.700248 1.095905 15 1 0 0.557339 -1.700248 -1.095905 16 1 0 -1.241214 -1.756909 -1.276607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349052 3.7587333 2.3802578 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300445104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000086 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802236 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053262 -0.000071217 0.000081364 2 6 -0.000007274 0.000047862 -0.000109379 3 6 0.000006822 0.000049834 -0.000003949 4 6 -0.000020641 0.000041075 0.000020793 5 6 -0.000118630 0.000012346 -0.000009058 6 6 0.000097951 -0.000056963 0.000041103 7 1 0.000034022 0.000002401 -0.000042922 8 1 -0.000051695 -0.000015961 0.000021605 9 1 0.000028008 0.000009460 -0.000050199 10 1 -0.000008120 -0.000006836 -0.000015887 11 1 -0.000042761 -0.000022088 0.000026252 12 1 -0.000012314 -0.000008173 -0.000012109 13 1 0.000012934 0.000012176 0.000035491 14 1 0.000000295 -0.000005425 -0.000002581 15 1 -0.000000636 -0.000005722 -0.000001743 16 1 0.000028776 0.000017229 0.000021218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118630 RMS 0.000040701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093619 RMS 0.000023952 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 --- -0.20349 0.00583 0.01401 0.01456 0.01775 Eigenvalues --- 0.01983 0.03933 0.04074 0.05261 0.06110 Eigenvalues --- 0.06182 0.06273 0.06422 0.06597 0.07254 Eigenvalues --- 0.07554 0.07850 0.08223 0.08280 0.08682 Eigenvalues --- 0.09749 0.10095 0.11310 0.14974 0.14993 Eigenvalues --- 0.15906 0.19251 0.22089 0.34417 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34496 Eigenvalues --- 0.34533 0.34598 0.35677 0.38515 0.40344 Eigenvalues --- 0.40709 0.463241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60557 -0.57089 -0.17764 -0.17764 0.17707 R1 A25 A1 D38 D5 1 0.17707 0.11803 0.11803 0.09533 -0.09533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17707 -0.00003 -0.20349 2 R2 -0.58305 -0.57089 0.00000 0.00583 3 R3 0.00409 -0.00374 0.00000 0.01401 4 R4 0.00301 -0.00197 0.00005 0.01456 5 R5 -0.05313 -0.17764 0.00000 0.01775 6 R6 0.00000 0.02088 0.00000 0.01983 7 R7 0.58292 0.60557 -0.00004 0.03933 8 R8 -0.00410 -0.00697 0.00000 0.04074 9 R9 -0.00301 -0.00270 0.00000 0.05261 10 R10 -0.05313 -0.17764 -0.00001 0.06110 11 R11 -0.00301 -0.00270 0.00002 0.06182 12 R12 -0.00410 -0.00697 0.00000 0.06273 13 R13 0.05312 0.17707 0.00000 0.06422 14 R14 0.00000 0.02088 0.00000 0.06597 15 R15 0.00301 -0.00197 0.00000 0.07254 16 R16 0.00409 -0.00374 -0.00001 0.07554 17 A1 0.10997 0.11803 0.00000 0.07850 18 A2 -0.04449 -0.04639 0.00000 0.08223 19 A3 -0.01448 -0.01618 0.00000 0.08280 20 A4 0.04300 -0.01351 0.00000 0.08682 21 A5 0.00020 0.04828 -0.00001 0.09749 22 A6 -0.02090 -0.01596 -0.00002 0.10095 23 A7 -0.00001 -0.02772 0.00010 0.11310 24 A8 -0.00678 0.00991 0.00000 0.14974 25 A9 0.00678 0.01093 0.00000 0.14993 26 A10 -0.10989 -0.08125 0.00000 0.15906 27 A11 0.04459 0.05727 0.00000 0.19251 28 A12 0.01448 -0.01620 0.00007 0.22089 29 A13 -0.04298 0.05180 0.00000 0.34417 30 A14 -0.00032 -0.05873 0.00000 0.34437 31 A15 0.02092 0.00194 0.00000 0.34437 32 A16 -0.10989 -0.08125 0.00001 0.34440 33 A17 -0.00032 -0.05873 0.00000 0.34441 34 A18 -0.04298 0.05180 0.00000 0.34441 35 A19 0.01448 -0.01620 0.00001 0.34496 36 A20 0.04459 0.05727 0.00001 0.34533 37 A21 0.02092 0.00194 0.00000 0.34598 38 A22 -0.00001 -0.02772 -0.00005 0.35677 39 A23 0.00678 0.01093 0.00000 0.38515 40 A24 -0.00678 0.00991 0.00001 0.40344 41 A25 0.10997 0.11803 0.00000 0.40709 42 A26 0.00020 0.04828 -0.00016 0.46324 43 A27 0.04300 -0.01351 0.000001000.00000 44 A28 -0.01448 -0.01618 0.000001000.00000 45 A29 -0.04449 -0.04639 0.000001000.00000 46 A30 -0.02090 -0.01596 0.000001000.00000 47 D1 0.05542 0.02716 0.000001000.00000 48 D2 0.05408 0.04527 0.000001000.00000 49 D3 0.16507 0.07121 0.000001000.00000 50 D4 0.16373 0.08931 0.000001000.00000 51 D5 -0.00568 -0.09533 0.000001000.00000 52 D6 -0.00702 -0.07722 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00328 -0.01676 0.000001000.00000 55 D9 0.01295 -0.00976 0.000001000.00000 56 D10 -0.01295 0.00976 0.000001000.00000 57 D11 -0.01623 -0.00700 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00328 0.01676 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01623 0.00701 0.000001000.00000 62 D16 0.05557 0.07344 0.000001000.00000 63 D17 0.16518 0.03875 0.000001000.00000 64 D18 -0.00554 -0.05013 0.000001000.00000 65 D19 0.05416 0.05512 0.000001000.00000 66 D20 0.16376 0.02044 0.000001000.00000 67 D21 -0.00695 -0.06844 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00325 -0.04732 0.000001000.00000 70 D24 0.01298 -0.05253 0.000001000.00000 71 D25 -0.01298 0.05253 0.000001000.00000 72 D26 -0.01623 0.00521 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00325 0.04732 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01623 -0.00521 0.000001000.00000 77 D31 -0.05557 -0.07344 0.000001000.00000 78 D32 -0.05416 -0.05512 0.000001000.00000 79 D33 0.00554 0.05013 0.000001000.00000 80 D34 0.00695 0.06844 0.000001000.00000 81 D35 -0.16518 -0.03875 0.000001000.00000 82 D36 -0.16376 -0.02044 0.000001000.00000 83 D37 -0.05542 -0.02716 0.000001000.00000 84 D38 0.00568 0.09533 0.000001000.00000 85 D39 -0.16507 -0.07121 0.000001000.00000 86 D40 -0.05408 -0.04527 0.000001000.00000 87 D41 0.00702 0.07722 0.000001000.00000 88 D42 -0.16373 -0.08931 0.000001000.00000 RFO step: Lambda0=4.394525868D-09 Lambda=-4.35238712D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031494 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R2 4.04381 0.00004 0.00000 -0.00058 -0.00058 4.04323 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R5 2.61066 -0.00006 0.00000 -0.00017 -0.00017 2.61049 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R7 4.04391 0.00001 0.00000 -0.00056 -0.00056 4.04335 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 -0.00006 0.00000 -0.00017 -0.00017 2.61049 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 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R15 2.02998 0.00002 0.00000 0.00007 0.00007 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 1.80454 A2 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A3 2.07451 0.00000 0.00000 -0.00015 -0.00015 2.07436 A4 1.76340 0.00004 0.00000 0.00047 0.00047 1.76387 A5 1.59521 0.00000 0.00000 0.00008 0.00008 1.59529 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A8 2.05011 -0.00002 0.00000 -0.00019 -0.00019 2.04991 A9 2.05022 -0.00002 0.00000 -0.00028 -0.00028 2.04994 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.08845 -0.00002 0.00000 -0.00029 -0.00029 2.08816 A12 2.07410 0.00001 0.00000 0.00012 0.00012 2.07422 A13 1.76441 0.00000 0.00000 -0.00010 -0.00010 1.76431 A14 1.59494 0.00000 0.00000 0.00027 0.00027 1.59521 A15 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59494 0.00000 0.00000 0.00027 0.00027 1.59521 A18 1.76441 0.00000 0.00000 -0.00010 -0.00010 1.76431 A19 2.07410 0.00001 0.00000 0.00012 0.00012 2.07422 A20 2.08845 -0.00002 0.00000 -0.00029 -0.00029 2.08816 A21 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A22 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A23 2.05022 -0.00002 0.00000 -0.00028 -0.00028 2.04994 A24 2.05011 -0.00002 0.00000 -0.00019 -0.00019 2.04991 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A26 1.59521 0.00000 0.00000 0.00008 0.00008 1.59529 A27 1.76340 0.00004 0.00000 0.00047 0.00047 1.76387 A28 2.07451 0.00000 0.00000 -0.00015 -0.00015 2.07436 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 1.13033 -0.00002 0.00000 -0.00031 -0.00031 1.13002 D2 -1.63876 0.00001 0.00000 0.00093 0.00093 -1.63783 D3 3.07136 0.00002 0.00000 0.00030 0.00030 3.07165 D4 0.30227 0.00005 0.00000 0.00153 0.00153 0.30381 D5 -0.60096 -0.00001 0.00000 -0.00043 -0.00043 -0.60138 D6 2.91315 0.00002 0.00000 0.00081 0.00081 2.91396 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00011 0.00011 -2.09673 D9 2.17055 0.00000 0.00000 0.00010 0.00010 2.17065 D10 -2.17055 0.00000 0.00000 -0.00010 -0.00010 -2.17065 D11 2.01580 0.00001 0.00000 0.00001 0.00001 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00011 -0.00011 2.09673 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 -0.00001 -0.00001 -2.01581 D16 -1.13032 0.00002 0.00000 0.00031 0.00031 -1.13001 D17 -3.07270 0.00003 0.00000 0.00048 0.00048 -3.07222 D18 0.60050 0.00002 0.00000 0.00075 0.00075 0.60125 D19 1.63874 -0.00001 0.00000 -0.00091 -0.00091 1.63783 D20 -0.30364 0.00000 0.00000 -0.00074 -0.00074 -0.30438 D21 -2.91363 -0.00001 0.00000 -0.00047 -0.00047 -2.91410 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09634 0.00001 0.00000 0.00022 0.00022 2.09656 D24 -2.17123 0.00002 0.00000 0.00031 0.00031 -2.17092 D25 2.17123 -0.00002 0.00000 -0.00031 -0.00031 2.17092 D26 -2.01562 -0.00001 0.00000 -0.00009 -0.00009 -2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09634 -0.00001 0.00000 -0.00022 -0.00022 -2.09656 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00009 0.00009 2.01571 D31 1.13032 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D32 -1.63874 0.00001 0.00000 0.00091 0.00091 -1.63783 D33 -0.60050 -0.00002 0.00000 -0.00075 -0.00075 -0.60125 D34 2.91363 0.00001 0.00000 0.00047 0.00047 2.91410 D35 3.07270 -0.00003 0.00000 -0.00048 -0.00048 3.07222 D36 0.30364 0.00000 0.00000 0.00074 0.00074 0.30438 D37 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13002 D38 0.60096 0.00001 0.00000 0.00043 0.00043 0.60138 D39 -3.07136 -0.00002 0.00000 -0.00030 -0.00030 -3.07165 D40 1.63876 -0.00001 0.00000 -0.00093 -0.00093 1.63783 D41 -2.91315 -0.00002 0.00000 -0.00081 -0.00081 -2.91396 D42 -0.30227 -0.00005 0.00000 -0.00153 -0.00153 -0.30381 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-2.154147D-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 3.3643 1.5482 -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 1.5482 3.3643 -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) 103.3851 60.9822 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6458 121.8653 112.9021 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 121.659 113.0489 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0356 98.0325 111.4218 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3988 112.0145 112.921 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6895 116.4751 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6695 125.2995 125.2995 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4626 118.9771 115.719 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4689 115.719 118.9771 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 100.0 60.9822 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6595 112.9021 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8373 113.0489 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0933 111.4218 98.0325 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3832 112.921 112.0145 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6764 106.6521 116.4751 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3841 100.0 60.9822 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3832 112.921 112.0145 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0933 111.4218 98.0325 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8373 113.0489 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6595 112.9021 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6764 106.6521 116.4751 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6695 125.2995 125.2995 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4689 115.719 118.9771 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4626 118.9771 115.719 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 60.9822 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3988 112.0145 112.921 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0356 98.0325 111.4218 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 121.659 113.0489 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6458 121.8653 112.9021 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6895 116.4751 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.763 98.5947 118.5995 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8938 -80.6077 -60.6261 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9757 179.5813 -122.9048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.319 0.3789 57.8697 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4322 -0.7016 -1.7187 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.911 -179.904 179.0558 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1402 -115.0322 -120.4108 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3631 122.1008 119.5818 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -122.1008 -119.5818 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 122.867 120.0074 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1402 115.0322 120.4108 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4967 -122.867 -120.0074 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7625 -118.5995 -98.5947 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0528 122.9048 -179.5813 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4059 1.7187 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.893 60.6261 80.6077 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3973 -57.8697 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9387 -179.0558 179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1112 120.4108 115.0322 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4022 -119.5818 -122.1008 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4022 119.5818 122.1008 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -120.0074 -122.867 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1112 -120.4108 -115.0322 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4866 120.0074 122.867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7625 118.5995 98.5947 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.893 -60.6261 -80.6077 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4059 -1.7187 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9387 179.0558 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0528 -122.9048 179.5813 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3973 57.8697 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.763 -98.5947 -118.5995 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4322 0.7016 1.7187 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9757 -179.5813 122.9048 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8938 80.6077 60.6261 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.911 179.904 -179.0558 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.319 -0.3789 -57.8697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665163 2.718463 0.043430 2 6 0 1.409027 1.556828 -0.033171 3 6 0 0.878574 0.388268 -0.544674 4 6 0 -0.668482 -0.105153 0.849072 5 6 0 -0.600403 0.915937 1.777129 6 6 0 -0.881852 2.225056 1.437139 7 1 0 1.088084 3.590544 0.505976 8 1 0 2.265127 1.472018 0.613758 9 1 0 -0.001684 0.749038 2.655934 10 1 0 -1.641493 2.418143 0.702561 11 1 0 -0.756164 3.002336 2.167464 12 1 0 -0.056562 2.923644 -0.725307 13 1 0 1.464088 -0.511908 -0.530701 14 1 0 0.169735 0.449779 -1.349522 15 1 0 -1.414814 -0.055600 0.078002 16 1 0 -0.381734 -1.100618 1.132205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779521 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.073935 2.128306 3.376734 4.106265 3.408862 8 H 2.106843 1.076391 2.106896 3.338997 3.142279 9 H 3.338937 3.142279 3.338997 2.106896 1.076391 10 H 2.417706 3.254050 3.467957 2.708365 2.120186 11 H 2.571434 3.408862 4.106265 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254050 13 H 3.376863 2.128435 1.073936 2.572369 3.409831 14 H 2.707895 2.119949 1.074252 2.417514 3.253669 15 H 3.467409 3.253669 2.417514 1.074252 2.119949 16 H 4.106921 3.409831 2.572369 1.073936 2.128435 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338937 2.425943 0.000000 9 H 2.106843 3.726134 3.135540 0.000000 10 H 1.074217 2.977207 4.020537 3.048041 0.000000 11 H 1.073935 2.551035 3.726134 2.425943 1.808599 12 H 2.417706 1.808599 3.048041 4.020537 2.192337 13 H 4.106921 4.248081 2.426399 3.727347 4.444183 14 H 3.467409 3.761734 3.047969 4.020276 3.371357 15 H 2.707895 4.443200 4.020276 3.047969 2.561418 16 H 3.376863 4.955757 3.727347 2.426399 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955757 3.762082 0.000000 14 H 4.443200 2.561418 1.808496 0.000000 15 H 3.761734 3.371357 2.977720 2.191810 0.000000 16 H 4.248081 4.444183 2.553213 2.977720 1.808496 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691892 1.004177 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691892 1.004177 -1.069945 7 1 0 0.630753 2.056479 1.275518 8 1 0 -1.324511 0.650517 1.567770 9 1 0 -1.324511 0.650517 -1.567770 10 1 0 1.686383 0.598909 -1.096169 11 1 0 0.630753 2.056479 -1.275518 12 1 0 1.686383 0.598909 1.096169 13 1 0 -1.241214 -1.756909 1.276607 14 1 0 0.557339 -1.700248 1.095905 15 1 0 0.557339 -1.700248 -1.095905 16 1 0 -1.241214 -1.756909 -1.276607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349052 3.7587333 2.3802578 ********************************************************************** 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 -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -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 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63441 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081098 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081190 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081190 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081098 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043428 0.407740 -0.043419 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043428 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043428 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407740 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043419 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043419 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407740 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043428 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469642 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469642 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468326 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -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 -0.000059 -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 0.395202 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395202 0.392447 5 C 0.000416 -0.000075 -0.054342 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -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 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.214966 8 H 0.208787 9 H 0.208787 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5775 YYYY= -267.2316 ZZZZ= -435.1629 XXXY= -44.7616 XXXZ= 0.0000 YYYX= -41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0164 N-N= 2.288300445104D+02 E-N=-9.960053052198D+02 KE= 2.312128816024D+02 Symmetry A' KE= 1.154362205098D+02 Symmetry A" KE= 1.157766610926D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|ZG1312|24-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.6651627549,2.7184632166,0.0434298521|C,1 .4090274886,1.5568278446,-0.0331713311|C,0.8785741734,0.3882676463,-0. 5446742851|C,-0.6684818973,-0.1051529837,0.8490722988|C,-0.6004027649, 0.9159368256,1.7771292807|C,-0.8818521029,2.2250557311,1.4371393071|H, 1.0880842543,3.5905439476,0.505975992|H,2.2651271553,1.4720179696,0.61 3758488|H,-0.0016838649,0.7490375018,2.6559340597|H,-1.6414926008,2.41 81430728,0.7025606985|H,-0.7561638137,3.0023364089,2.1674635704|H,-0.0 565617719,2.923643541,-0.7253073473|H,1.4640882991,-0.5119077529,-0.53 07014219|H,0.1697350291,0.4497787419,-1.3495221741|H,-1.414814182,-0.0 556000125,0.0780020712|H,-0.3817344958,-1.1006175376,1.1322048318||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=-231.6028022|RMSD=1.588e-009|RMSF= 4.070e-005|Dipole=-0.0427339,0.0076691,-0.0447195|Quadrupole=-1.325327 4,1.9987912,-0.6734638,-1.1025733,3.0312744,1.0442603|PG=CS [X(C6H10)] ||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:55:56 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6651627549,2.7184632166,0.0434298521 C,0,1.4090274886,1.5568278446,-0.0331713311 C,0,0.8785741734,0.3882676463,-0.5446742851 C,0,-0.6684818973,-0.1051529837,0.8490722988 C,0,-0.6004027649,0.9159368256,1.7771292807 C,0,-0.8818521029,2.2250557311,1.4371393071 H,0,1.0880842543,3.5905439476,0.505975992 H,0,2.2651271553,1.4720179696,0.613758488 H,0,-0.0016838649,0.7490375018,2.6559340597 H,0,-1.6414926008,2.4181430728,0.7025606985 H,0,-0.7561638137,3.0023364089,2.1674635704 H,0,-0.0565617719,2.923643541,-0.7253073473 H,0,1.4640882991,-0.5119077529,-0.5307014219 H,0,0.1697350291,0.4497787419,-1.3495221741 H,0,-1.414814182,-0.0556000125,0.0780020712 H,0,-0.3817344958,-1.1006175376,1.1322048318 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) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6458 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8606 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0356 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3988 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6695 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4626 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4689 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3841 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6595 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8373 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0933 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3832 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6764 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3841 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3832 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0933 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8373 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6595 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6764 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6695 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4689 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4626 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0356 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8606 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6458 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6895 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.763 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8938 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9757 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.319 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4322 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.911 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3631 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3631 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1402 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4967 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7625 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0528 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4059 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.893 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3973 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9387 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1112 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4022 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4022 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4866 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1112 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4866 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7625 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.893 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4059 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9387 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0528 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3973 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.763 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4322 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9757 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8938 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.911 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.319 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 0.665163 2.718463 0.043430 2 6 0 1.409027 1.556828 -0.033171 3 6 0 0.878574 0.388268 -0.544674 4 6 0 -0.668482 -0.105153 0.849072 5 6 0 -0.600403 0.915937 1.777129 6 6 0 -0.881852 2.225056 1.437139 7 1 0 1.088084 3.590544 0.505976 8 1 0 2.265127 1.472018 0.613758 9 1 0 -0.001684 0.749038 2.655934 10 1 0 -1.641493 2.418143 0.702561 11 1 0 -0.756164 3.002336 2.167464 12 1 0 -0.056562 2.923644 -0.725307 13 1 0 1.464088 -0.511908 -0.530701 14 1 0 0.169735 0.449779 -1.349522 15 1 0 -1.414814 -0.055600 0.078002 16 1 0 -0.381734 -1.100618 1.132205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779521 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.073935 2.128306 3.376734 4.106265 3.408862 8 H 2.106843 1.076391 2.106896 3.338997 3.142279 9 H 3.338937 3.142279 3.338997 2.106896 1.076391 10 H 2.417706 3.254050 3.467957 2.708365 2.120186 11 H 2.571434 3.408862 4.106265 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254050 13 H 3.376863 2.128435 1.073936 2.572369 3.409831 14 H 2.707895 2.119949 1.074252 2.417514 3.253669 15 H 3.467409 3.253669 2.417514 1.074252 2.119949 16 H 4.106921 3.409831 2.572369 1.073936 2.128435 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338937 2.425943 0.000000 9 H 2.106843 3.726134 3.135540 0.000000 10 H 1.074217 2.977207 4.020537 3.048041 0.000000 11 H 1.073935 2.551035 3.726134 2.425943 1.808599 12 H 2.417706 1.808599 3.048041 4.020537 2.192337 13 H 4.106921 4.248081 2.426399 3.727347 4.444183 14 H 3.467409 3.761734 3.047969 4.020276 3.371357 15 H 2.707895 4.443200 4.020276 3.047969 2.561418 16 H 3.376863 4.955757 3.727347 2.426399 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955757 3.762082 0.000000 14 H 4.443200 2.561418 1.808496 0.000000 15 H 3.761734 3.371357 2.977720 2.191810 0.000000 16 H 4.248081 4.444183 2.553213 2.977720 1.808496 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691892 1.004177 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691892 1.004177 -1.069945 7 1 0 0.630753 2.056479 1.275518 8 1 0 -1.324511 0.650517 1.567770 9 1 0 -1.324511 0.650517 -1.567770 10 1 0 1.686383 0.598909 -1.096169 11 1 0 0.630753 2.056479 -1.275518 12 1 0 1.686383 0.598909 1.096169 13 1 0 -1.241214 -1.756909 1.276607 14 1 0 0.557339 -1.700248 1.095905 15 1 0 0.557339 -1.700248 -1.095905 16 1 0 -1.241214 -1.756909 -1.276607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349052 3.7587333 2.3802578 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300445104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat_TS_E).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802236 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.04D+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= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-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= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-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= 7.28D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.32D-14 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.46D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-05 1.10D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.81D-07 9.65D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.08D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -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 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63441 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081098 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081190 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081190 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081098 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043428 0.407740 -0.043419 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043428 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043428 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407740 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043419 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043419 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407740 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043428 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469642 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469642 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468326 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -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 -0.000059 -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 0.395202 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395202 0.392447 5 C 0.000416 -0.000075 -0.054342 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -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 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.214966 8 H 0.208787 9 H 0.208787 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C 0.064225 2 C -0.168816 3 C 0.064388 4 C 0.064388 5 C -0.168816 6 C 0.064225 7 H 0.004967 8 H 0.022932 9 H 0.022932 10 H 0.003731 11 H 0.004967 12 H 0.003731 13 H 0.004917 14 H 0.003654 15 H 0.003654 16 H 0.004917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072924 2 C -0.145883 3 C 0.072959 4 C 0.072959 5 C -0.145883 6 C 0.072924 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5775 YYYY= -267.2316 ZZZZ= -435.1629 XXXY= -44.7616 XXXZ= 0.0000 YYYX= -41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0164 N-N= 2.288300445104D+02 E-N=-9.960053052150D+02 KE= 2.312128815998D+02 Symmetry A' KE= 1.154362205103D+02 Symmetry A" KE= 1.157766610895D+02 Exact polarizability: 54.977 9.459 69.595 0.000 0.000 63.747 Approx polarizability: 52.756 10.513 68.998 0.000 0.000 59.553 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2182 -1.5734 -0.0007 0.0005 0.0020 4.2509 Low frequencies --- 7.7870 155.3791 382.0859 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4885278 0.9938790 6.2426670 Diagonal vibrational hyperpolarizability: 4.9377981 -10.7992099 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -840.2182 155.3790 382.0859 Red. masses -- 8.4475 2.2247 5.3923 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6117 0.0000 0.0605 Raman Activ -- 27.0417 0.1945 42.0983 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 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 -0.02 0.03 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 11 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2668 442.0162 459.4124 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1926 0.0036 Raman Activ -- 21.0869 18.1848 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.07 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.07 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.16 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.16 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.10 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.10 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.02 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.02 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.8616 494.3106 858.5541 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7783 0.0418 0.1411 Raman Activ -- 0.6401 8.2094 5.1448 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 0.01 0.09 0.02 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.37 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.37 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.39 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.20 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.20 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.39 10 11 12 A' A" A' Frequencies -- 865.3425 872.1680 886.1044 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7686 71.8106 7.4837 Raman Activ -- 1.1293 6.2381 0.6320 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 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.06 0.04 -0.30 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 -0.01 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.01 0.08 -0.04 -0.39 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.06 0.04 0.30 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.28 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.38 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.38 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.08 -0.28 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.2137 1085.1661 1105.7659 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6390 Raman Activ -- 0.7755 3.8299 7.1574 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.07 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.07 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.2445 1131.0146 1160.6403 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3816 0.1532 Raman Activ -- 0.0001 0.1120 19.3094 Depolar (P) -- 0.7399 0.7500 0.3199 Depolar (U) -- 0.8505 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.02 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.02 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5338 1188.1464 1198.1505 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5832 0.0000 0.0002 Raman Activ -- 2.9819 5.4067 6.9306 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 16 1 0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.4633 1396.3001 1403.0651 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4073 3.5283 2.1034 Raman Activ -- 3.2366 7.0405 2.6149 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.14 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.14 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6450 1423.3336 1582.8950 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4143 Raman Activ -- 9.9328 8.8687 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 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.07 0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 9 1 -0.15 0.07 -0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.27 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.02 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.02 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.27 0.08 28 29 30 A" A" A' Frequencies -- 1599.6889 1671.4133 1686.9573 Red. masses -- 1.1986 1.2689 1.4797 Frc consts -- 1.8072 2.0885 2.4811 IR Inten -- 0.0000 0.5768 0.7362 Raman Activ -- 9.3515 3.5416 22.3926 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.06 0.04 -0.01 -0.07 -0.07 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.08 -0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.05 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.05 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.08 0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.07 -0.07 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.38 -0.05 0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.09 -0.21 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.09 -0.21 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.12 0.41 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.38 -0.05 -0.05 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.12 0.41 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.13 0.09 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.12 0.19 -0.07 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.12 0.19 0.07 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.13 0.09 0.06 31 32 33 A' A" A" Frequencies -- 1687.1590 1747.3295 3301.9277 Red. masses -- 1.2580 2.8505 1.0714 Frc consts -- 2.1098 5.1277 6.8820 IR Inten -- 7.8046 0.0000 0.4879 Raman Activ -- 11.5770 22.2105 20.8869 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 -0.02 0.01 -0.09 -0.10 0.02 0.01 0.01 0.00 2 6 0.01 -0.03 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.09 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.09 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.01 -0.03 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.04 -0.02 -0.01 0.09 0.10 0.02 -0.01 -0.01 0.00 7 1 0.28 0.01 -0.03 0.18 -0.09 0.01 0.02 -0.24 -0.04 8 1 0.06 0.04 0.00 -0.17 -0.34 0.00 -0.48 0.24 0.09 9 1 0.06 0.04 0.00 0.17 0.34 0.00 0.48 -0.24 0.09 10 1 0.06 0.22 -0.04 -0.07 -0.30 0.01 0.15 -0.07 0.00 11 1 0.28 0.01 0.03 -0.18 0.09 0.01 -0.02 0.24 -0.04 12 1 0.06 0.22 0.04 0.07 0.30 0.01 -0.15 0.07 0.00 13 1 0.27 -0.32 0.00 -0.18 0.09 -0.01 0.22 0.14 -0.05 14 1 -0.24 -0.32 0.09 0.20 0.24 -0.02 -0.17 0.10 0.00 15 1 -0.24 -0.32 -0.09 -0.20 -0.24 -0.02 0.17 -0.10 0.00 16 1 0.27 -0.32 0.00 0.18 -0.09 -0.01 -0.22 -0.14 -0.05 34 35 36 A" A' A" Frequencies -- 3302.9197 3307.1659 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0135 27.3942 30.9815 Raman Activ -- 26.9809 77.9564 2.0219 Depolar (P) -- 0.7500 0.6979 0.7500 Depolar (U) -- 0.8571 0.8221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.31 0.05 -0.01 0.17 0.03 0.02 -0.20 -0.03 8 1 0.02 -0.01 0.00 0.58 -0.28 -0.11 0.36 -0.18 -0.07 9 1 -0.02 0.01 0.00 0.58 -0.28 0.11 -0.36 0.18 -0.07 10 1 -0.36 0.15 0.00 0.05 -0.02 0.00 0.33 -0.14 0.00 11 1 0.03 -0.31 0.05 -0.01 0.17 -0.03 -0.02 0.20 -0.03 12 1 0.36 -0.15 0.00 0.05 -0.02 0.00 -0.33 0.14 0.00 13 1 0.25 0.16 -0.05 -0.15 -0.10 0.03 0.16 0.11 -0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.30 0.17 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.30 -0.17 0.00 16 1 -0.25 -0.16 -0.05 -0.15 -0.10 -0.03 -0.16 -0.11 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5516 3324.6708 3379.8075 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9435 1.1417 0.0012 Raman Activ -- 0.3277 361.5538 23.4660 Depolar (P) -- 0.5999 0.0783 0.7500 Depolar (U) -- 0.7499 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.02 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.04 0.01 7 1 0.03 -0.33 -0.06 -0.02 0.31 0.06 0.02 -0.38 -0.07 8 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.33 -0.14 0.00 -0.28 0.11 0.00 11 1 0.03 -0.33 0.06 -0.02 0.31 -0.06 -0.02 0.38 -0.07 12 1 -0.33 0.14 0.00 0.33 -0.14 0.00 0.28 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 -0.32 -0.23 0.07 14 1 0.32 -0.18 0.00 0.31 -0.17 0.00 -0.27 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.17 0.00 0.27 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 0.32 0.23 0.07 40 41 42 A" A' A' Frequencies -- 3383.9026 3396.8657 3403.6901 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5666 12.5505 40.0658 Raman Activ -- 36.0282 91.9721 97.7888 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 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.38 -0.07 0.02 -0.35 -0.07 -0.02 0.35 0.06 8 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.29 0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 11 1 -0.02 0.38 -0.07 0.02 -0.35 0.07 -0.02 0.35 -0.06 12 1 0.29 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 13 1 0.30 0.21 -0.07 -0.30 -0.21 0.07 -0.28 -0.19 0.06 14 1 0.25 -0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 15 1 -0.25 0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 16 1 -0.30 -0.21 -0.07 -0.30 -0.21 -0.07 -0.28 -0.19 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96669 480.14612 758.21249 X 0.00000 0.44079 0.89761 Y 0.00000 0.89761 -0.44079 Z 1.00000 0.00000 0.00000 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 398739.8 (Joules/Mol) 95.30111 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.96 660.99 (Kelvin) 661.64 711.20 1235.27 1245.03 1254.85 1274.90 1411.75 1561.31 1590.95 1610.34 1627.28 1669.90 1672.62 1709.48 1723.87 1753.09 2008.96 2018.70 2039.67 2047.86 2277.43 2301.59 2404.79 2427.15 2427.44 2514.01 4750.73 4752.16 4758.27 4760.86 4773.21 4783.45 4862.78 4868.67 4887.33 4897.14 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 21.560 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 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257895D-56 -56.588556 -130.299966 Total V=0 0.185164D+14 13.267557 30.549678 Vib (Bot) 0.647581D-69 -69.188706 -159.312882 Vib (Bot) 1 0.130294D+01 0.114923 0.264620 Vib (Bot) 2 0.472515D+00 -0.325584 -0.749685 Vib (Bot) 3 0.452483D+00 -0.344397 -0.793004 Vib (Bot) 4 0.390469D+00 -0.408414 -0.940408 Vib (Bot) 5 0.370409D+00 -0.431318 -0.993146 Vib (Bot) 6 0.369910D+00 -0.431904 -0.994495 Vib (Bot) 7 0.334165D+00 -0.476039 -1.096121 Vib (V=0) 0.464951D+01 0.667407 1.536762 Vib (V=0) 1 0.189558D+01 0.277742 0.639525 Vib (V=0) 2 0.118795D+01 0.074797 0.172226 Vib (V=0) 3 0.117435D+01 0.069796 0.160711 Vib (V=0) 4 0.113440D+01 0.054767 0.126106 Vib (V=0) 5 0.112226D+01 0.050092 0.115341 Vib (V=0) 6 0.112196D+01 0.049977 0.115077 Vib (V=0) 7 0.110139D+01 0.041940 0.096570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053263 -0.000071217 0.000081364 2 6 -0.000007274 0.000047863 -0.000109379 3 6 0.000006822 0.000049833 -0.000003948 4 6 -0.000020640 0.000041074 0.000020793 5 6 -0.000118629 0.000012347 -0.000009058 6 6 0.000097951 -0.000056964 0.000041104 7 1 0.000034022 0.000002401 -0.000042922 8 1 -0.000051696 -0.000015960 0.000021605 9 1 0.000028008 0.000009460 -0.000050200 10 1 -0.000008121 -0.000006836 -0.000015887 11 1 -0.000042761 -0.000022088 0.000026252 12 1 -0.000012314 -0.000008173 -0.000012109 13 1 0.000012934 0.000012176 0.000035491 14 1 0.000000295 -0.000005425 -0.000002582 15 1 -0.000000636 -0.000005722 -0.000001743 16 1 0.000028777 0.000017229 0.000021218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118629 RMS 0.000040701 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093620 RMS 0.000023952 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00917 0.01562 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 0.10157 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38544 0.38608 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48483 0.57759 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 -0.55524 0.55503 -0.15005 -0.15005 0.15004 R5 D6 D41 D34 D21 1 0.15004 0.11755 -0.11755 -0.11738 0.11738 Angle between quadratic step and forces= 53.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038676 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R2 4.04381 0.00004 0.00000 0.00017 0.00017 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 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04391 0.00001 0.00000 0.00007 0.00007 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 -0.00006 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 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02998 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 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A3 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A5 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A8 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A9 2.05022 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A10 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A11 2.08845 -0.00002 0.00000 -0.00035 -0.00035 2.08810 A12 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A13 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A14 1.59494 0.00000 0.00000 0.00019 0.00019 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A17 1.59494 0.00000 0.00000 0.00019 0.00019 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A20 2.08845 -0.00002 0.00000 -0.00035 -0.00035 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A23 2.05022 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A24 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A27 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A28 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A29 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D2 -1.63876 0.00001 0.00000 0.00075 0.00075 -1.63801 D3 3.07136 0.00002 0.00000 0.00059 0.00059 3.07194 D4 0.30227 0.00005 0.00000 0.00152 0.00152 0.30379 D5 -0.60096 -0.00001 0.00000 -0.00004 -0.00004 -0.60100 D6 2.91315 0.00002 0.00000 0.00089 0.00089 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D9 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D10 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 -1.13032 0.00002 0.00000 0.00017 0.00017 -1.13015 D17 -3.07270 0.00003 0.00000 0.00076 0.00076 -3.07194 D18 0.60050 0.00002 0.00000 0.00050 0.00050 0.60100 D19 1.63874 -0.00001 0.00000 -0.00074 -0.00074 1.63801 D20 -0.30364 0.00000 0.00000 -0.00015 -0.00015 -0.30379 D21 -2.91363 -0.00001 0.00000 -0.00041 -0.00041 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09634 0.00001 0.00000 0.00035 0.00035 2.09669 D24 -2.17123 0.00002 0.00000 0.00053 0.00053 -2.17070 D25 2.17123 -0.00002 0.00000 -0.00053 -0.00053 2.17070 D26 -2.01562 -0.00001 0.00000 -0.00018 -0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09634 -0.00001 0.00000 -0.00035 -0.00035 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00018 0.00018 2.01580 D31 1.13032 -0.00002 0.00000 -0.00017 -0.00017 1.13015 D32 -1.63874 0.00001 0.00000 0.00074 0.00074 -1.63801 D33 -0.60050 -0.00002 0.00000 -0.00050 -0.00050 -0.60100 D34 2.91363 0.00001 0.00000 0.00041 0.00041 2.91404 D35 3.07270 -0.00003 0.00000 -0.00076 -0.00076 3.07194 D36 0.30364 0.00000 0.00000 0.00015 0.00015 0.30379 D37 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D38 0.60096 0.00001 0.00000 0.00004 0.00004 0.60100 D39 -3.07136 -0.00002 0.00000 -0.00059 -0.00059 -3.07194 D40 1.63876 -0.00001 0.00000 -0.00075 -0.00075 1.63801 D41 -2.91315 -0.00002 0.00000 -0.00089 -0.00089 -2.91404 D42 -0.30227 -0.00005 0.00000 -0.00152 -0.00152 -0.30379 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.542469D-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) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6458 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0356 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3988 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6695 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4626 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6595 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8373 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0933 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3832 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6764 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3841 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3832 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0933 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8373 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6595 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6764 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6695 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4689 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4626 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3988 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0356 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6458 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6895 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.763 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8938 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9757 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.319 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4322 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.911 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1402 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3631 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1402 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4967 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7625 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0528 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4059 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.893 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3973 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9387 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1112 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4022 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4022 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1112 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4866 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7625 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.893 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4059 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9387 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0528 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3973 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.763 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4322 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9757 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8938 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.911 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|ZG1312|24-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.6651627549,2.7184632166,0.0434298521|C,1.40 90274886,1.5568278446,-0.0331713311|C,0.8785741734,0.3882676463,-0.544 6742851|C,-0.6684818973,-0.1051529837,0.8490722988|C,-0.6004027649,0.9 159368256,1.7771292807|C,-0.8818521029,2.2250557311,1.4371393071|H,1.0 880842543,3.5905439476,0.505975992|H,2.2651271553,1.4720179696,0.61375 8488|H,-0.0016838649,0.7490375018,2.6559340597|H,-1.6414926008,2.41814 30728,0.7025606985|H,-0.7561638137,3.0023364089,2.1674635704|H,-0.0565 617719,2.923643541,-0.7253073473|H,1.4640882991,-0.5119077529,-0.53070 14219|H,0.1697350291,0.4497787419,-1.3495221741|H,-1.414814182,-0.0556 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:56:01 2015.