Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2980. 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 21-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_boat_qst2_two.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.37531 2.17182 0.29239 H 0.98479 2.40959 1.28022 H 1.77446 3.00248 -0.28373 C 1.36829 0.92534 -0.18145 H 1.76958 0.73638 -1.17916 C 0.82834 -0.27686 0.54368 H 1.57614 -1.07357 0.66786 H 0.45143 -0.03982 1.54732 C -0.29226 -0.70115 -0.43652 H -1.28823 -0.69849 0.02561 H -0.12583 -1.71797 -0.82087 C -0.13046 0.35787 -1.49243 H 0.83984 0.38434 -1.99243 C -1.05971 1.24986 -1.83757 H -2.04083 1.26402 -1.36634 H -0.88033 1.99732 -2.60592 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56852 -1.28411 -0.40418 H -1.62092 -1.3984 -0.11275 H -0.21057 -2.28359 -0.69104 C -0.36498 -0.25688 -1.48401 H 0.6651 -0.11881 -1.81877 C -1.32758 0.48528 -2.0325 H -1.11629 1.21824 -2.80668 H -2.36849 0.38478 -1.7304 C 0.56979 1.81666 0.40542 H -0.01092 2.03907 1.29882 H 0.95232 2.66978 -0.14873 C 0.80285 0.56258 0.01653 H 1.38955 0.38954 -0.88792 C 0.30465 -0.67141 0.71775 H -0.26538 -0.44722 1.62898 H 1.1156 -1.35301 1.01294 Iteration 1 RMS(Cart)= 0.09414959 RMS(Int)= 0.90978166 Iteration 2 RMS(Cart)= 0.05295264 RMS(Int)= 0.90412847 Iteration 3 RMS(Cart)= 0.04844774 RMS(Int)= 0.90233094 Iteration 4 RMS(Cart)= 0.04408528 RMS(Int)= 0.90316769 Iteration 5 RMS(Cart)= 0.03917233 RMS(Int)= 0.90597070 Iteration 6 RMS(Cart)= 0.03515127 RMS(Int)= 0.91013324 Iteration 7 RMS(Cart)= 0.03333552 RMS(Int)= 0.91347685 Iteration 8 RMS(Cart)= 0.01775448 RMS(Int)= 0.91573727 Iteration 9 RMS(Cart)= 0.00219748 RMS(Int)= 0.91663952 Iteration 10 RMS(Cart)= 0.00094190 RMS(Int)= 0.91698659 Iteration 11 RMS(Cart)= 0.00046748 RMS(Int)= 0.91712553 Iteration 12 RMS(Cart)= 0.00026184 RMS(Int)= 0.91718492 Iteration 13 RMS(Cart)= 0.00015791 RMS(Int)= 0.91721245 Iteration 14 RMS(Cart)= 0.00009845 RMS(Int)= 0.91722633 Iteration 15 RMS(Cart)= 0.00006219 RMS(Int)= 0.91723388 Iteration 16 RMS(Cart)= 0.00003947 RMS(Int)= 0.91723823 Iteration 17 RMS(Cart)= 0.00002511 RMS(Int)= 0.91724084 Iteration 18 RMS(Cart)= 0.00001598 RMS(Int)= 0.91724244 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724344 Iteration 20 RMS(Cart)= 0.00000648 RMS(Int)= 0.91724407 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724447 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724472 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724488 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724498 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724505 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724509 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724512 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724513 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724514 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724516 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0570 2.0659 0.0089 0.0089 2 2.0538 2.0660 0.0122 0.0122 1.0000 3 2.5200 2.6751 0.1613 0.1551 0.9615 4 6.3569 4.6776 -1.7157 -1.6793 0.9788 5 2.0633 2.0633 0.0000 0.0000 6 2.8425 2.6869 -0.1613 -0.1556 0.9648 7 2.0781 2.0660 -0.0122 -0.0122 1.0000 8 2.0749 2.0659 -0.0089 -0.0089 9 2.9255 4.6048 1.7157 1.6793 0.9788 10 2.0749 2.0659 -0.0089 -0.0089 11 2.0781 2.0660 -0.0122 -0.0122 1.0000 12 2.8425 2.6869 -0.1613 -0.1556 0.9648 13 2.0633 2.0633 0.0000 0.0000 14 2.5200 2.6751 0.1613 0.1551 0.9615 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 2.0329 2.0221 -0.0857 -0.0108 0.1263 18 2.1232 2.0947 -0.0752 -0.0286 0.3799 19 1.9550 1.8684 0.0079 -0.0866 20 2.1270 2.1216 -0.0781 -0.0054 0.0693 21 1.7109 1.7311 0.1168 0.0202 0.1730 22 1.0645 1.3996 0.3404 0.3351 0.9843 23 2.0766 2.0484 -0.0284 -0.0282 0.9939 24 2.1867 2.1878 0.0000 0.0012 25 2.0198 2.0469 0.0284 0.0271 0.9549 26 1.9707 2.0942 0.0781 0.1234 1.5796 27 1.9729 2.0675 0.0752 0.0947 1.2593 28 1.7453 1.4141 -0.3404 -0.3313 0.9731 29 1.8615 1.8988 0.0857 0.0373 0.4348 30 1.9446 1.8975 -0.1168 -0.0471 0.4028 31 1.9708 2.0451 -0.0079 0.0743 32 1.9708 2.0451 -0.0079 0.0743 33 1.9446 1.8975 -0.1168 -0.0471 0.4028 34 1.7453 1.4141 -0.3404 -0.3313 0.9731 35 1.8615 1.8988 0.0857 0.0373 0.4348 36 1.9729 2.0675 0.0752 0.0947 1.2593 37 1.9707 2.0942 0.0781 0.1234 1.5796 38 2.0198 2.0469 0.0284 0.0271 0.9548 39 2.1866 2.1878 0.0000 0.0012 40 2.0766 2.0484 -0.0284 -0.0282 0.9939 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 1.9549 1.8684 0.0079 -0.0866 43 1.7109 1.7311 0.1168 0.0202 0.1730 44 2.1232 2.0947 -0.0752 -0.0286 0.3799 45 2.1270 2.1216 -0.0781 -0.0054 0.0693 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 3.1398 3.0608 -3.1326 -0.0790 0.0252 48 0.0125 -0.0763 0.0088 -0.0888 49 -0.0068 -0.4111 -0.5017 -0.4043 0.8058 50 -3.1340 2.7351 2.6396 5.8691 2.2234 51 1.4067 1.2438 -0.1744 -0.1629 0.9342 52 -1.7205 -1.8933 -0.1746 -0.1727 0.9892 53 -2.0076 -2.0691 -0.0469 -0.0615 1.3131 54 0.0000 0.0000 0.0000 0.0000 55 2.1444 2.1080 -0.0249 -0.0365 1.4613 56 2.1312 2.1061 -0.0219 -0.0251 1.1444 57 -2.1444 -2.1080 0.0249 0.0365 1.4613 58 0.0000 0.0000 0.0000 0.0000 59 0.0000 0.0000 0.0000 0.0000 60 2.0076 2.0691 0.0469 0.0615 1.3131 61 -2.1312 -2.1061 0.0219 0.0251 1.1444 62 -2.1453 -2.5241 2.6396 -0.3788 -0.1435 63 -0.0301 -0.1264 0.0088 -0.0963 64 2.0698 1.9004 -0.1746 -0.1694 0.9701 65 1.0103 0.6221 -0.5018 -0.3882 0.7737 66 3.1255 3.0198 -3.1326 -0.1057 0.0337 67 -1.0579 -1.2367 -0.1744 -0.1788 1.0252 68 -2.1013 -2.0502 0.0469 0.0512 1.0916 69 2.0873 2.0723 0.0219 -0.0151 -0.6868 70 0.0000 0.0000 0.0000 0.0000 71 2.0946 2.1608 0.0249 0.0662 2.6540 72 0.0000 0.0000 0.0000 0.0000 73 -2.0873 -2.0723 -0.0219 0.0150 -0.6865 74 0.0000 0.0000 0.0000 0.0000 75 -2.0945 -2.1608 -0.0249 -0.0662 2.6540 76 2.1013 2.0502 -0.0469 -0.0512 1.0916 77 1.0579 1.2367 0.1744 0.1788 1.0252 78 -2.0697 -1.9004 0.1746 0.1694 0.9701 79 -3.1254 -3.0197 3.1326 0.1057 0.0337 80 0.0301 0.1264 -0.0088 0.0963 81 -1.0103 -0.6221 0.5017 0.3882 0.7737 82 2.1453 2.5241 -2.6396 0.3788 -0.1435 83 1.7205 1.8933 0.1746 0.1727 0.9892 84 -0.0125 0.0763 -0.0088 0.0888 85 3.1340 -2.7351 -2.6396 -5.8691 2.2234 86 -1.4067 -1.2438 0.1744 0.1629 0.9342 87 -3.1398 -3.0608 3.1326 0.0790 0.0252 88 0.0068 0.4111 0.5018 0.4043 0.8058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R4 R(1,14) 2.4753 3.3639 1.5481 estimate D2E/DX2 ! ! R5 R(4,5) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(4,6) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R7 R(6,7) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(6,8) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(6,9) 2.4367 1.5481 3.3639 estimate D2E/DX2 ! ! R10 R(9,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(9,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(9,12) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R13 R(12,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(12,14) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R15 R(14,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(14,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.8587 116.4788 106.656 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0153 121.6515 113.037 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.0494 112.011 112.9205 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.5588 121.8691 112.9146 estimate D2E/DX2 ! ! A5 A(3,1,14) 99.1869 98.0288 111.4175 estimate D2E/DX2 ! ! A6 A(4,1,14) 80.1888 60.989 100.0 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.3646 118.981 115.7285 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.3536 125.2858 125.2858 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.2813 115.7285 118.981 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.9868 112.9146 121.8691 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.4611 113.037 121.6515 estimate D2E/DX2 ! ! A12 A(4,6,9) 81.0199 100.0 60.9895 estimate D2E/DX2 ! ! A13 A(7,6,8) 108.7914 106.656 116.4788 estimate D2E/DX2 ! ! A14 A(7,6,9) 108.721 111.4175 98.0286 estimate D2E/DX2 ! ! A15 A(8,6,9) 117.1776 112.9205 112.0103 estimate D2E/DX2 ! ! A16 A(6,9,10) 117.1779 112.9205 112.011 estimate D2E/DX2 ! ! A17 A(6,9,11) 108.7211 111.4175 98.0288 estimate D2E/DX2 ! ! A18 A(6,9,12) 81.0196 100.0 60.989 estimate D2E/DX2 ! ! A19 A(10,9,11) 108.7913 106.656 116.4788 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.461 113.037 121.6515 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.9868 112.9146 121.8691 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.2813 115.7285 118.981 estimate D2E/DX2 ! ! A23 A(9,12,14) 125.3536 125.2858 125.2858 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.3646 118.981 115.7285 estimate D2E/DX2 ! ! A25 A(1,14,12) 80.1891 60.9895 100.0 estimate D2E/DX2 ! ! A26 A(1,14,15) 107.049 112.0103 112.9205 estimate D2E/DX2 ! ! A27 A(1,14,16) 99.1868 98.0286 111.4175 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.0153 121.6515 113.037 estimate D2E/DX2 ! ! A29 A(12,14,16) 121.5588 121.8691 112.9146 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.8587 116.4788 106.656 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 175.3695 179.896 -179.0749 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -4.3696 0.7187 1.7245 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -23.5517 -0.387 -57.8832 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 156.7093 -179.5643 122.9162 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 71.2628 80.5971 60.6128 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -108.4762 -98.5802 -118.5878 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -118.552 -115.0263 -120.3965 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 0.0003 0.0004 0.0001 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 120.7791 122.8677 120.0091 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 120.6689 122.1059 119.5945 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -120.7788 -122.8674 -120.0089 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 0.0 -0.0001 0.0001 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 0.0001 0.0 0.0002 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 118.5524 115.0267 120.3968 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -120.6688 -122.106 -119.5942 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -144.6196 -122.9154 179.5636 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -7.2417 -1.7237 -0.7188 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 108.8829 118.5886 98.5795 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 35.6411 57.8835 0.3869 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 173.0191 179.0752 -179.8956 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -70.8564 -60.6126 -80.5972 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -117.4654 -120.3965 -115.0263 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 118.7322 119.5945 122.1059 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 0.0001 0.0002 0.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 123.8025 120.0091 122.8677 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 0.0 0.0001 -0.0001 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -118.7321 -119.5942 -122.106 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 0.0003 0.0001 0.0004 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -123.8022 -120.0089 -122.8674 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 117.4657 120.3968 115.0267 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 70.8564 60.6128 80.5971 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -108.8828 -118.5878 -98.5803 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -173.0188 -179.0749 179.8961 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 7.242 1.7245 0.7187 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -35.641 -57.8832 -0.387 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 144.6197 122.9162 -179.5643 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 108.4762 98.5795 118.5886 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 4.3699 -0.7188 -1.7237 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -156.7092 179.5636 -122.9154 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -71.2628 -80.5972 -60.6126 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -175.3691 -179.8956 179.0752 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 23.5518 0.3869 57.8835 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 0.995374 2.175638 0.023340 2 1 0 0.508069 2.495566 0.948190 3 1 0 1.456659 2.968485 -0.571527 4 6 0 1.339273 0.815008 -0.161829 5 1 0 1.753046 0.529340 -1.131036 6 6 0 1.185250 -0.212039 0.809342 7 1 0 1.920208 -1.018943 0.872579 8 1 0 0.883100 0.069225 1.821648 9 6 0 -0.578615 -0.879880 -0.733535 10 1 0 -1.603669 -0.872321 -0.353568 11 1 0 -0.351664 -1.879127 -1.114658 12 6 0 -0.103273 0.268822 -1.423646 13 1 0 0.878667 0.198274 -1.895868 14 6 0 -0.796384 1.497234 -1.543942 15 1 0 -1.747728 1.641471 -1.024993 16 1 0 -0.587795 2.194404 -2.359847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093278 1.852840 0.000000 4 C 1.415581 2.178834 2.195244 0.000000 5 H 2.148708 3.120768 2.519984 1.091868 0.000000 6 C 2.520884 2.794455 3.477958 1.421872 2.153393 7 H 3.432474 3.788354 4.266134 2.184230 2.537636 8 H 2.771912 2.605899 3.802889 2.167594 3.112371 9 C 3.519445 3.924630 4.356432 2.622554 2.753280 10 H 4.023325 4.182903 4.915781 3.397757 3.719764 11 H 4.421615 4.912476 5.202342 3.320469 3.198560 12 C 2.633769 3.310246 3.232285 1.992847 1.897211 13 H 2.758070 3.674719 3.124423 1.897211 1.207937 14 C 2.475278 2.984792 2.861183 2.633762 2.758062 15 H 2.984786 3.116336 3.497812 3.310238 3.674711 16 H 2.861181 3.497817 2.824373 3.232276 3.124412 6 7 8 9 10 6 C 0.000000 7 H 1.093278 0.000000 8 H 1.093237 1.777761 0.000000 9 C 2.436740 2.973728 3.092955 0.000000 10 H 3.092960 3.733985 3.435417 1.093237 0.000000 11 H 2.973729 3.138540 3.733981 1.093278 1.777760 12 C 2.622547 3.320461 3.397749 1.421872 2.167594 13 H 2.753272 3.198550 3.719757 2.153393 3.112371 14 C 3.519437 4.421605 4.023316 2.520884 2.771911 15 H 3.924620 4.912468 4.182891 2.794457 2.605900 16 H 4.356422 5.202332 4.915772 3.477959 3.802888 11 12 13 14 15 11 H 0.000000 12 C 2.184230 0.000000 13 H 2.537636 1.091868 0.000000 14 C 3.432474 1.415581 2.148708 0.000000 15 H 3.788357 2.178835 3.120768 1.093237 0.000000 16 H 4.266135 2.195244 2.519985 1.093278 1.852840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237681 1.255894 0.189765 2 1 0 1.558214 1.308273 1.233644 3 1 0 1.412258 2.154277 -0.408303 4 6 0 0.996424 -0.001212 -0.414676 5 1 0 0.603968 -0.001136 -1.433574 6 6 0 1.218328 -1.264902 0.198161 7 1 0 1.569200 -2.108964 -0.401593 8 1 0 1.717664 -1.291972 1.170322 9 6 0 -1.218412 -1.264827 0.198163 10 1 0 -1.717754 -1.291861 1.170322 11 1 0 -1.569339 -2.108867 -0.401590 12 6 0 -0.996424 -0.001153 -0.414676 13 1 0 -0.603969 -0.001104 -1.433574 14 6 0 -1.237597 1.255970 0.189764 15 1 0 -1.558121 1.308374 1.233644 16 1 0 -1.412115 2.154365 -0.408306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846174 3.7901350 2.3165036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5298437526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724232. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.411344201 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17940 -11.17858 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10930 -1.01575 -0.92387 -0.87925 Alpha occ. eigenvalues -- -0.82571 -0.71032 -0.66475 -0.60733 -0.60326 Alpha occ. eigenvalues -- -0.56701 -0.54277 -0.53081 -0.51106 -0.48720 Alpha occ. eigenvalues -- -0.44000 -0.26580 -0.25406 Alpha virt. eigenvalues -- 0.09314 0.11016 0.23611 0.29122 0.30396 Alpha virt. eigenvalues -- 0.31685 0.34753 0.34789 0.35537 0.35720 Alpha virt. eigenvalues -- 0.36966 0.39227 0.48992 0.50360 0.54012 Alpha virt. eigenvalues -- 0.58130 0.62255 0.83011 0.86548 0.94703 Alpha virt. eigenvalues -- 0.97196 0.97882 1.02560 1.02867 1.03975 Alpha virt. eigenvalues -- 1.05831 1.05926 1.10872 1.15471 1.21394 Alpha virt. eigenvalues -- 1.21425 1.25347 1.27520 1.30761 1.30990 Alpha virt. eigenvalues -- 1.34695 1.34785 1.35598 1.36001 1.37082 Alpha virt. eigenvalues -- 1.43273 1.45624 1.59820 1.62247 1.67279 Alpha virt. eigenvalues -- 1.77105 1.82378 2.06219 2.11019 2.31766 Alpha virt. eigenvalues -- 2.95085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271477 0.393141 0.389419 0.495545 -0.045455 -0.070691 2 H 0.393141 0.466336 -0.022380 -0.051649 0.001980 0.000592 3 H 0.389419 -0.022380 0.463165 -0.047059 -0.000758 0.001757 4 C 0.495545 -0.051649 -0.047059 5.861705 0.423717 0.432480 5 H -0.045455 0.001980 -0.000758 0.423717 0.505346 -0.045109 6 C -0.070691 0.000592 0.001757 0.432480 -0.045109 5.249203 7 H 0.002010 -0.000010 -0.000049 -0.047769 -0.002141 0.387872 8 H -0.000226 0.001589 0.000027 -0.052841 0.002256 0.391250 9 C -0.003619 0.000133 -0.000027 -0.054435 0.003004 0.074921 10 H 0.000104 -0.000015 0.000001 0.001133 -0.000117 -0.000160 11 H -0.000011 0.000001 0.000000 0.000581 0.000156 -0.001748 12 C -0.056319 0.000987 0.000843 -0.506710 -0.054356 -0.054436 13 H 0.001735 -0.000097 0.000117 -0.054356 -0.030570 0.003003 14 C -0.005842 -0.000914 -0.000666 -0.056319 0.001735 -0.003619 15 H -0.000914 -0.000165 0.000005 0.000987 -0.000097 0.000133 16 H -0.000666 0.000005 -0.000069 0.000843 0.000117 -0.000027 7 8 9 10 11 12 1 C 0.002010 -0.000226 -0.003619 0.000104 -0.000011 -0.056319 2 H -0.000010 0.001589 0.000133 -0.000015 0.000001 0.000987 3 H -0.000049 0.000027 -0.000027 0.000001 0.000000 0.000843 4 C -0.047769 -0.052841 -0.054435 0.001133 0.000581 -0.506710 5 H -0.002141 0.002256 0.003004 -0.000117 0.000156 -0.054356 6 C 0.387872 0.391250 0.074921 -0.000160 -0.001748 -0.054436 7 H 0.482604 -0.032469 -0.001748 0.000011 -0.000108 0.000581 8 H -0.032469 0.486138 -0.000160 -0.000137 0.000011 0.001133 9 C -0.001748 -0.000160 5.249201 0.391249 0.387872 0.432480 10 H 0.000011 -0.000137 0.391249 0.486138 -0.032469 -0.052841 11 H -0.000108 0.000011 0.387872 -0.032469 0.482604 -0.047769 12 C 0.000581 0.001133 0.432480 -0.052841 -0.047769 5.861705 13 H 0.000156 -0.000117 -0.045109 0.002256 -0.002141 0.423717 14 C -0.000011 0.000104 -0.070691 -0.000226 0.002010 0.495545 15 H 0.000001 -0.000015 0.000592 0.001589 -0.000010 -0.051649 16 H 0.000000 0.000001 0.001757 0.000027 -0.000049 -0.047059 13 14 15 16 1 C 0.001735 -0.005842 -0.000914 -0.000666 2 H -0.000097 -0.000914 -0.000165 0.000005 3 H 0.000117 -0.000666 0.000005 -0.000069 4 C -0.054356 -0.056319 0.000987 0.000843 5 H -0.030570 0.001735 -0.000097 0.000117 6 C 0.003003 -0.003619 0.000133 -0.000027 7 H 0.000156 -0.000011 0.000001 0.000000 8 H -0.000117 0.000104 -0.000015 0.000001 9 C -0.045109 -0.070691 0.000592 0.001757 10 H 0.002256 -0.000226 0.001589 0.000027 11 H -0.002141 0.002010 -0.000010 -0.000049 12 C 0.423717 0.495545 -0.051649 -0.047059 13 H 0.505346 -0.045456 0.001980 -0.000758 14 C -0.045456 5.271479 0.393141 0.389419 15 H 0.001980 0.393141 0.466336 -0.022380 16 H -0.000758 0.389419 -0.022380 0.463165 Mulliken charges: 1 1 C -0.369687 2 H 0.210465 3 H 0.215674 4 C -0.345853 5 H 0.240294 6 C -0.365422 7 H 0.211071 8 H 0.203456 9 C -0.365420 10 H 0.203456 11 H 0.211071 12 C -0.345853 13 H 0.240294 14 C -0.369688 15 H 0.210465 16 H 0.215674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056452 4 C -0.105558 6 C 0.049106 9 C 0.049107 12 C -0.105558 14 C 0.056451 Electronic spatial extent (au): = 605.0754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3802 Tot= 0.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7650 YY= -37.1206 ZZ= -37.0624 XY= 0.0002 XZ= 0.0000 YZ= 0.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7823 YY= 1.8620 ZZ= 1.9203 XY= 0.0002 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 3.5552 ZZZ= 0.1499 XYY= 0.0003 XXY= -3.0392 XXZ= 6.6266 XZZ= 0.0000 YZZ= 0.9688 YYZ= -3.3302 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9682 YYYY= -336.4954 ZZZZ= -91.4468 XXXY= 0.0032 XXXZ= 0.0000 YYYX= -0.0009 YYYZ= 0.1055 ZZZX= 0.0001 ZZZY= 1.5585 XXYY= -106.2322 XXZZ= -77.3180 YYZZ= -72.6305 XXYZ= 0.0039 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265298437526D+02 E-N=-9.907045250053D+02 KE= 2.308284960907D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025258658 -0.047405746 0.011676867 2 1 0.004957176 -0.006474697 -0.012064601 3 1 -0.014013641 -0.014377460 -0.001618863 4 6 0.103430817 0.073238104 0.109131097 5 1 0.043916623 0.024013716 0.060025057 6 6 0.008249021 0.025316900 -0.006834889 7 1 -0.016571905 0.000800574 -0.017729614 8 1 -0.009711672 -0.000015802 -0.015300651 9 6 -0.004175079 0.020613199 -0.017703264 10 1 0.014497559 0.009150349 0.005875887 11 1 0.016729141 0.013408978 0.011399337 12 6 -0.134055440 -0.016679775 -0.098601776 13 1 -0.066656646 -0.017852344 -0.036695027 14 6 0.006894456 -0.054358532 -0.004386333 15 1 0.013390294 -0.003281976 -0.004688130 16 1 0.007860636 -0.006095487 0.017514902 ------------------------------------------------------------------- Cartesian Forces: Max 0.134055440 RMS 0.040513821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112895061 RMS 0.036755113 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01764 0.01841 0.01841 0.03173 Eigenvalues --- 0.03227 0.03672 0.03857 0.04860 0.04876 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08842 0.10064 0.10232 0.12576 0.15996 Eigenvalues --- 0.16000 0.17475 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40745 Eigenvalues --- 0.41719 0.428831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D28 D8 D25 D29 D9 1 0.23035 0.22309 0.22216 0.22216 0.22134 D11 D12 D26 D22 D30 1 0.22134 0.21959 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 0.00303 -0.00303 0.01907 0.05096 2 R2 0.00412 -0.00412 0.00000 0.01764 3 R3 0.05477 -0.05477 0.03427 0.01841 4 R4 -0.58247 0.58247 -0.00452 0.01841 5 R5 0.00000 0.00000 -0.06987 0.03173 6 R6 -0.05477 0.05477 0.00000 0.03227 7 R7 -0.00412 0.00412 0.00000 0.03672 8 R8 -0.00303 0.00303 0.07081 0.03857 9 R9 0.58247 -0.58247 0.00211 0.04860 10 R10 -0.00303 0.00303 0.00000 0.04876 11 R11 -0.00412 0.00412 0.00000 0.05069 12 R12 -0.05477 0.05477 0.00000 0.00732 13 R13 0.00000 0.00000 0.00612 0.05180 14 R14 0.05477 -0.05477 0.00148 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00412 -0.00412 -0.01035 0.07466 17 A1 -0.01876 0.01876 -0.01316 0.07727 18 A2 -0.01327 0.01327 0.00000 0.08234 19 A3 -0.00572 0.00572 0.00076 0.08391 20 A4 -0.01400 0.01400 0.00000 0.08835 21 A5 0.03511 -0.03511 0.00069 0.08842 22 A6 0.11364 -0.11364 0.00000 0.10064 23 A7 -0.00977 0.00977 -0.08361 0.10232 24 A8 0.00038 -0.00038 0.00000 0.12576 25 A9 0.00940 -0.00940 0.00089 0.15996 26 A10 0.03649 -0.03649 0.00000 0.16000 27 A11 0.03441 -0.03441 0.00000 0.17475 28 A12 -0.11334 0.11334 0.06570 0.21943 29 A13 0.03172 -0.03172 0.00164 0.34434 30 A14 -0.03827 0.03827 -0.00997 0.34437 31 A15 0.00306 -0.00306 -0.00023 0.34437 32 A16 0.00306 -0.00306 -0.00998 0.34437 33 A17 -0.03827 0.03827 0.00100 0.34440 34 A18 -0.11334 0.11334 -0.00903 0.34441 35 A19 0.03172 -0.03172 -0.00241 0.34441 36 A20 0.03441 -0.03441 -0.00889 0.34441 37 A21 0.03649 -0.03649 -0.02146 0.34598 38 A22 0.00940 -0.00940 -0.02146 0.34598 39 A23 0.00038 -0.00038 0.00000 0.38109 40 A24 -0.00977 0.00977 0.00000 0.40745 41 A25 0.11364 -0.11364 -0.01922 0.41719 42 A26 -0.00571 0.00571 -0.07244 0.42883 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01327 0.01327 0.000001000.00000 45 A29 -0.01400 0.01400 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 0.00145 -0.00145 0.000001000.00000 48 D2 0.00114 -0.00114 0.000001000.00000 49 D3 -0.16665 0.16665 0.000001000.00000 50 D4 -0.16697 0.16697 0.000001000.00000 51 D5 -0.05514 0.05514 0.000001000.00000 52 D6 -0.05545 0.05545 0.000001000.00000 53 D7 -0.01526 0.01526 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00703 0.00703 0.000001000.00000 56 D10 -0.00823 0.00823 0.000001000.00000 57 D11 0.00703 -0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01526 -0.01526 0.000001000.00000 61 D15 0.00823 -0.00823 0.000001000.00000 62 D16 -0.16252 0.16252 0.000001000.00000 63 D17 -0.00259 0.00259 0.000001000.00000 64 D18 -0.05565 0.05565 0.000001000.00000 65 D19 -0.16279 0.16279 0.000001000.00000 66 D20 -0.00286 0.00286 0.000001000.00000 67 D21 -0.05592 0.05592 0.000001000.00000 68 D22 0.01720 -0.01720 0.000001000.00000 69 D23 0.00433 -0.00433 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01286 -0.01286 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 -0.00434 0.00434 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01286 0.01286 0.000001000.00000 76 D30 -0.01720 0.01720 0.000001000.00000 77 D31 0.05592 -0.05592 0.000001000.00000 78 D32 0.05565 -0.05565 0.000001000.00000 79 D33 0.00286 -0.00286 0.000001000.00000 80 D34 0.00259 -0.00259 0.000001000.00000 81 D35 0.16279 -0.16279 0.000001000.00000 82 D36 0.16252 -0.16252 0.000001000.00000 83 D37 0.05545 -0.05545 0.000001000.00000 84 D38 -0.00114 0.00114 0.000001000.00000 85 D39 0.16697 -0.16697 0.000001000.00000 86 D40 0.05514 -0.05514 0.000001000.00000 87 D41 -0.00145 0.00145 0.000001000.00000 88 D42 0.16666 -0.16666 0.000001000.00000 RFO step: Lambda0=5.731177300D-02 Lambda=-1.26802307D-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)= 0.03524330 RMS(Int)= 0.00317724 Iteration 2 RMS(Cart)= 0.00446058 RMS(Int)= 0.00025473 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R2 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R3 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R4 4.67760 0.11290 0.00000 -0.16181 -0.16189 4.51571 R5 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R6 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R7 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R8 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R9 4.60477 0.08813 0.00000 0.23022 0.23030 4.83507 R10 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R11 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R12 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R13 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R14 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68472 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 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 A2 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A3 1.86836 -0.05305 0.00000 -0.01401 -0.01403 1.85434 A4 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A5 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A6 1.39956 0.04234 0.00000 0.04987 0.04977 1.44932 A7 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A8 2.18783 0.06040 0.00000 0.00842 0.00844 2.19627 A9 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A10 2.09417 -0.00991 0.00000 0.01054 0.01008 2.10425 A11 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A12 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A13 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A14 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A15 2.04513 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A16 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A17 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A18 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A19 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A20 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A21 2.09417 -0.00991 0.00000 0.01054 0.01008 2.10425 A22 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A23 2.18783 0.06040 0.00000 0.00842 0.00844 2.19627 A24 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A25 1.39956 0.04234 0.00000 0.04987 0.04977 1.44933 A26 1.86836 -0.05305 0.00000 -0.01401 -0.01402 1.85433 A27 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A28 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A29 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A30 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 D1 3.06077 0.01064 0.00000 0.00698 0.00694 3.06771 D2 -0.07626 0.03461 0.00000 0.01400 0.01396 -0.06230 D3 -0.41105 0.00442 0.00000 -0.05390 -0.05373 -0.46478 D4 2.73509 0.02839 0.00000 -0.04687 -0.04670 2.68839 D5 1.24377 0.04834 0.00000 -0.00456 -0.00452 1.23925 D6 -1.89327 0.07231 0.00000 0.00246 0.00251 -1.89076 D7 -2.06912 -0.00581 0.00000 -0.00724 -0.00692 -2.07604 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.10799 -0.00434 0.00000 -0.00393 -0.00421 2.10378 D10 2.10607 -0.00147 0.00000 -0.00331 -0.00271 2.10336 D11 -2.10799 0.00434 0.00000 0.00393 0.00421 -2.10378 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.06913 0.00581 0.00000 0.00724 0.00692 2.07605 D15 -2.10607 0.00147 0.00000 0.00331 0.00271 -2.10336 D16 -2.52409 -0.02962 0.00000 -0.06676 -0.06690 -2.59099 D17 -0.12639 -0.02928 0.00000 -0.01285 -0.01271 -0.13910 D18 1.90036 -0.06939 0.00000 -0.03981 -0.03972 1.86065 D19 0.62206 -0.00566 0.00000 -0.05973 -0.05984 0.56221 D20 3.01975 -0.00533 0.00000 -0.00582 -0.00565 3.01410 D21 -1.23668 -0.04544 0.00000 -0.03278 -0.03266 -1.26933 D22 -2.05016 -0.00419 0.00000 0.00415 0.00409 -2.04607 D23 2.07227 0.00430 0.00000 0.00316 0.00321 2.07547 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.16076 -0.00849 0.00000 0.00100 0.00088 2.16164 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.07227 -0.00430 0.00000 -0.00316 -0.00321 -2.07547 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.16076 0.00849 0.00000 -0.00100 -0.00088 -2.16164 D30 2.05016 0.00419 0.00000 -0.00415 -0.00409 2.04608 D31 1.23668 0.04544 0.00000 0.03278 0.03266 1.26933 D32 -1.90036 0.06939 0.00000 0.03981 0.03972 -1.86065 D33 -3.01975 0.00533 0.00000 0.00582 0.00565 -3.01410 D34 0.12640 0.02928 0.00000 0.01285 0.01271 0.13910 D35 -0.62205 0.00566 0.00000 0.05972 0.05984 -0.56221 D36 2.52409 0.02962 0.00000 0.06676 0.06690 2.59099 D37 1.89327 -0.07231 0.00000 -0.00246 -0.00251 1.89076 D38 0.07627 -0.03461 0.00000 -0.01400 -0.01396 0.06231 D39 -2.73509 -0.02839 0.00000 0.04688 0.04670 -2.68839 D40 -1.24377 -0.04834 0.00000 0.00456 0.00452 -1.23925 D41 -3.06077 -0.01064 0.00000 -0.00698 -0.00694 -3.06771 D42 0.41106 -0.00442 0.00000 0.05390 0.05373 0.46478 Item Value Threshold Converged? Maximum Force 0.112895 0.000450 NO RMS Force 0.036755 0.000300 NO Maximum Displacement 0.093476 0.001800 NO RMS Displacement 0.038417 0.001200 NO Predicted change in Energy=-1.892077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959767 2.168050 -0.000318 2 1 0 0.458603 2.492235 0.915173 3 1 0 1.434822 2.961031 -0.583625 4 6 0 1.358843 0.811883 -0.141415 5 1 0 1.789966 0.521656 -1.098590 6 6 0 1.234407 -0.190979 0.840265 7 1 0 1.960478 -1.004200 0.898266 8 1 0 0.919717 0.091239 1.847097 9 6 0 -0.617674 -0.892221 -0.779775 10 1 0 -1.637488 -0.876976 -0.389730 11 1 0 -0.382992 -1.891493 -1.151599 12 6 0 -0.121683 0.251317 -1.436453 13 1 0 0.850203 0.165834 -1.920612 14 6 0 -0.769980 1.513125 -1.513356 15 1 0 -1.713770 1.669726 -0.985037 16 1 0 -0.572702 2.200932 -2.339641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092879 0.000000 3 H 1.093043 1.849099 0.000000 4 C 1.420690 2.179540 2.195486 0.000000 5 H 2.146169 3.116239 2.518305 1.089165 0.000000 6 C 2.519330 2.794122 3.464505 1.408869 2.139077 7 H 3.445584 3.805387 4.265603 2.177397 2.518878 8 H 2.779872 2.616465 3.795978 2.160171 3.101558 9 C 3.530032 3.935195 4.370213 2.686651 2.810235 10 H 4.021138 4.177075 4.920059 3.448464 3.769097 11 H 4.428130 4.919034 5.212871 3.370860 3.247744 12 C 2.627905 3.299786 3.239224 2.045316 1.960010 13 H 2.776401 3.688789 3.153163 1.960009 1.298262 14 C 2.389610 2.892374 2.796781 2.627898 2.776394 15 H 2.892368 3.001087 3.426694 3.299779 3.688783 16 H 2.796779 3.426698 2.773355 3.239216 3.153153 6 7 8 9 10 6 C 0.000000 7 H 1.091729 0.000000 8 H 1.091965 1.784222 0.000000 9 C 2.558607 3.078187 3.198628 0.000000 10 H 3.198634 3.823674 3.532723 1.091965 0.000000 11 H 3.078188 3.237451 3.823670 1.091729 1.784222 12 C 2.686643 3.370851 3.448455 1.408869 2.160171 13 H 2.810225 3.247733 3.769088 2.139077 3.101557 14 C 3.530024 4.428120 4.021129 2.519330 2.779872 15 H 3.935186 4.919025 4.177063 2.794124 2.616467 16 H 4.370203 5.212861 4.920050 3.464505 3.795976 11 12 13 14 15 11 H 0.000000 12 C 2.177397 0.000000 13 H 2.518878 1.089165 0.000000 14 C 3.445584 1.420690 2.146169 0.000000 15 H 3.805389 2.179541 3.116239 1.092879 0.000000 16 H 4.265603 2.195487 2.518306 1.093043 1.849099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194838 1.261368 0.183899 2 1 0 1.500580 1.332234 1.230744 3 1 0 1.386733 2.149126 -0.424216 4 6 0 1.022658 -0.015937 -0.413767 5 1 0 0.649131 -0.035525 -1.436692 6 6 0 1.279271 -1.256476 0.202775 7 1 0 1.618671 -2.110007 -0.387281 8 1 0 1.766326 -1.270206 1.180004 9 6 0 -1.279336 -1.256416 0.202777 10 1 0 -1.766397 -1.270118 1.180004 11 1 0 -1.618780 -2.109930 -0.387278 12 6 0 -1.022658 -0.015891 -0.413767 13 1 0 -0.649131 -0.035500 -1.436691 14 6 0 -1.194772 1.261424 0.183897 15 1 0 -1.500507 1.332309 1.230743 16 1 0 -1.386622 2.149191 -0.424220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905945 3.7142411 2.2901927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7719274008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004177 0.000000 -0.000004 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.438164313 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007436521 -0.028653785 -0.004559161 2 1 0.006273502 -0.006348572 -0.011267786 3 1 -0.010174560 -0.014576563 0.000701813 4 6 0.093695425 0.026899320 0.108640274 5 1 0.033839147 0.020030138 0.048414073 6 6 0.030709489 0.050205516 -0.006103353 7 1 -0.018914602 -0.002085818 -0.018144295 8 1 -0.009597368 -0.000643332 -0.014120217 9 6 -0.015798098 0.032596924 -0.046784784 10 1 0.013658984 0.008162027 0.006222805 11 1 0.018366840 0.012029653 0.014466378 12 6 -0.114752399 -0.052023748 -0.073692187 13 1 -0.053949521 -0.013208977 -0.028375903 14 6 0.015904770 -0.019815764 0.015858217 15 1 0.012546680 -0.003973628 -0.005780639 16 1 0.005628232 -0.008593389 0.014524764 ------------------------------------------------------------------- Cartesian Forces: Max 0.114752399 RMS 0.035997536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091607520 RMS 0.030718139 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15723 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03209 0.03440 0.03796 0.04752 0.04765 Eigenvalues --- 0.05227 0.05278 0.05596 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08111 0.08258 0.08665 Eigenvalues --- 0.08724 0.10090 0.11353 0.12453 0.15980 Eigenvalues --- 0.15999 0.17538 0.21959 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37541 0.38211 Eigenvalues --- 0.40720 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 D42 D3 D39 1 0.57707 -0.57516 -0.17157 0.17157 -0.17140 D4 D16 D36 D19 D35 1 0.17140 0.16877 -0.16876 0.16849 -0.16849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00303 -0.00303 -0.02186 -0.15723 2 R2 0.00411 -0.00411 0.00000 0.00718 3 R3 0.05453 -0.05453 0.00000 0.01776 4 R4 -0.57707 0.57707 0.00000 0.01841 5 R5 0.00014 -0.00014 -0.00623 0.01973 6 R6 -0.05423 0.05423 0.00000 0.03209 7 R7 -0.00402 0.00402 -0.01405 0.03440 8 R8 -0.00295 0.00295 0.00000 0.03796 9 R9 0.57516 -0.57516 -0.00998 0.04752 10 R10 -0.00295 0.00295 0.00002 0.04765 11 R11 -0.00402 0.00402 0.03722 0.05227 12 R12 -0.05423 0.05423 -0.00001 0.05278 13 R13 0.00014 -0.00014 0.04871 0.05596 14 R14 0.05453 -0.05453 -0.00662 0.06013 15 R15 0.00303 -0.00303 0.00245 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 -0.02313 0.02313 -0.00429 0.07822 18 A2 -0.01581 0.01581 0.00000 0.08111 19 A3 0.00147 -0.00147 -0.00343 0.08258 20 A4 -0.01999 0.01999 0.00221 0.08665 21 A5 0.04191 -0.04191 0.00000 0.08724 22 A6 0.11181 -0.11181 0.00000 0.10090 23 A7 -0.00930 0.00930 -0.08593 0.11353 24 A8 -0.00033 0.00033 0.00000 0.12453 25 A9 0.00963 -0.00963 0.00013 0.15980 26 A10 0.03382 -0.03382 0.00000 0.15999 27 A11 0.03245 -0.03245 0.00000 0.17538 28 A12 -0.11255 0.11255 0.05677 0.21959 29 A13 0.03512 -0.03512 -0.00979 0.34402 30 A14 -0.04303 0.04303 0.00019 0.34434 31 A15 -0.00245 0.00245 0.00000 0.34437 32 A16 -0.00245 0.00245 0.00000 0.34437 33 A17 -0.04303 0.04303 -0.00068 0.34439 34 A18 -0.11255 0.11255 -0.00254 0.34441 35 A19 0.03512 -0.03512 -0.00001 0.34441 36 A20 0.03245 -0.03245 0.00000 0.34441 37 A21 0.03382 -0.03382 -0.02924 0.34572 38 A22 0.00963 -0.00963 0.00000 0.34598 39 A23 -0.00033 0.00033 -0.01990 0.37541 40 A24 -0.00930 0.00930 0.00000 0.38211 41 A25 0.11181 -0.11181 0.00000 0.40720 42 A26 0.00147 -0.00147 -0.06708 0.42816 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01581 0.01581 0.000001000.00000 45 A29 -0.01999 0.01999 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.00828 -0.00828 0.000001000.00000 48 D2 0.00845 -0.00845 0.000001000.00000 49 D3 -0.17157 0.17157 0.000001000.00000 50 D4 -0.17140 0.17140 0.000001000.00000 51 D5 -0.05533 0.05533 0.000001000.00000 52 D6 -0.05517 0.05517 0.000001000.00000 53 D7 -0.01325 0.01325 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00649 0.00649 0.000001000.00000 56 D10 -0.00676 0.00676 0.000001000.00000 57 D11 0.00649 -0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01325 -0.01325 0.000001000.00000 61 D15 0.00676 -0.00676 0.000001000.00000 62 D16 -0.16877 0.16877 0.000001000.00000 63 D17 0.00572 -0.00572 0.000001000.00000 64 D18 -0.05439 0.05439 0.000001000.00000 65 D19 -0.16849 0.16849 0.000001000.00000 66 D20 0.00600 -0.00600 0.000001000.00000 67 D21 -0.05411 0.05411 0.000001000.00000 68 D22 0.01617 -0.01617 0.000001000.00000 69 D23 0.00639 -0.00639 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00979 -0.00979 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 -0.00639 0.00639 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.00979 0.00979 0.000001000.00000 76 D30 -0.01617 0.01617 0.000001000.00000 77 D31 0.05411 -0.05411 0.000001000.00000 78 D32 0.05438 -0.05438 0.000001000.00000 79 D33 -0.00600 0.00600 0.000001000.00000 80 D34 -0.00573 0.00573 0.000001000.00000 81 D35 0.16849 -0.16849 0.000001000.00000 82 D36 0.16876 -0.16876 0.000001000.00000 83 D37 0.05517 -0.05517 0.000001000.00000 84 D38 -0.00845 0.00845 0.000001000.00000 85 D39 0.17140 -0.17140 0.000001000.00000 86 D40 0.05533 -0.05533 0.000001000.00000 87 D41 -0.00828 0.00828 0.000001000.00000 88 D42 0.17157 -0.17157 0.000001000.00000 RFO step: Lambda0=2.982250498D-03 Lambda=-8.83508002D-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)= 0.07127946 RMS(Int)= 0.00248238 Iteration 2 RMS(Cart)= 0.00323695 RMS(Int)= 0.00048827 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00048823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R2 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R3 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R4 4.51571 0.07195 0.00000 0.20522 0.20522 4.72093 R5 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R6 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R7 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R8 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R9 4.83507 0.09161 0.00000 0.09987 0.09987 4.93494 R10 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R11 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R12 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R13 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R14 2.68472 -0.05436 0.00000 -0.03245 -0.03245 2.65227 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 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 A2 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A3 1.85434 -0.04370 0.00000 -0.05117 -0.05100 1.80334 A4 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A5 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A6 1.44932 0.03987 0.00000 0.04335 0.04242 1.49175 A7 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A8 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A9 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A10 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09368 A11 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A12 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A13 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A14 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A15 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96919 A16 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96920 A17 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A18 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A19 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A20 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A21 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09368 A22 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A23 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A24 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A25 1.44933 0.03987 0.00000 0.04335 0.04242 1.49175 A26 1.85433 -0.04370 0.00000 -0.05117 -0.05100 1.80333 A27 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A28 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A29 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A30 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 D1 3.06771 0.00874 0.00000 0.03063 0.03041 3.09812 D2 -0.06230 0.03059 0.00000 0.06884 0.06888 0.00659 D3 -0.46478 -0.00004 0.00000 0.02844 0.02856 -0.43622 D4 2.68839 0.02181 0.00000 0.06664 0.06703 2.75543 D5 1.23925 0.03698 0.00000 0.06553 0.06554 1.30479 D6 -1.89076 0.05883 0.00000 0.10374 0.10402 -1.78674 D7 -2.07604 -0.00342 0.00000 -0.00411 -0.00339 -2.07944 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.10378 -0.00356 0.00000 -0.00556 -0.00533 2.09846 D10 2.10336 0.00014 0.00000 0.00145 0.00193 2.10529 D11 -2.10378 0.00356 0.00000 0.00556 0.00533 -2.09845 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.07605 0.00342 0.00000 0.00411 0.00339 2.07944 D15 -2.10336 -0.00014 0.00000 -0.00145 -0.00193 -2.10529 D16 -2.59099 -0.03112 0.00000 -0.04334 -0.04375 -2.63474 D17 -0.13910 -0.02373 0.00000 -0.05311 -0.05315 -0.19225 D18 1.86065 -0.06058 0.00000 -0.09394 -0.09409 1.76656 D19 0.56221 -0.00922 0.00000 -0.00506 -0.00531 0.55691 D20 3.01410 -0.00184 0.00000 -0.01483 -0.01471 2.99940 D21 -1.26933 -0.03869 0.00000 -0.05566 -0.05564 -1.32498 D22 -2.04607 -0.00360 0.00000 -0.01172 -0.01038 -2.05645 D23 2.07547 0.00292 0.00000 0.00653 0.00749 2.08296 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.16164 -0.00652 0.00000 -0.01825 -0.01787 2.14377 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.07547 -0.00292 0.00000 -0.00653 -0.00749 -2.08296 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.16164 0.00651 0.00000 0.01825 0.01787 -2.14376 D30 2.04608 0.00360 0.00000 0.01172 0.01038 2.05646 D31 1.26933 0.03869 0.00000 0.05566 0.05564 1.32498 D32 -1.86065 0.06058 0.00000 0.09394 0.09409 -1.76656 D33 -3.01410 0.00184 0.00000 0.01483 0.01470 -2.99939 D34 0.13910 0.02373 0.00000 0.05311 0.05315 0.19226 D35 -0.56221 0.00922 0.00000 0.00506 0.00531 -0.55690 D36 2.59099 0.03112 0.00000 0.04334 0.04375 2.63475 D37 1.89076 -0.05883 0.00000 -0.10374 -0.10402 1.78674 D38 0.06231 -0.03059 0.00000 -0.06884 -0.06889 -0.00658 D39 -2.68839 -0.02181 0.00000 -0.06664 -0.06704 -2.75542 D40 -1.23925 -0.03698 0.00000 -0.06553 -0.06554 -1.30479 D41 -3.06771 -0.00874 0.00000 -0.03063 -0.03041 -3.09811 D42 0.46478 0.00004 0.00000 -0.02844 -0.02856 0.43623 Item Value Threshold Converged? Maximum Force 0.091608 0.000450 NO RMS Force 0.030718 0.000300 NO Maximum Displacement 0.285835 0.001800 NO RMS Displacement 0.072339 0.001200 NO Predicted change in Energy=-1.021987D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003037 2.175994 0.032532 2 1 0 0.455447 2.492502 0.917432 3 1 0 1.482854 2.966426 -0.539659 4 6 0 1.440769 0.846227 -0.067337 5 1 0 1.941223 0.579000 -0.983347 6 6 0 1.257714 -0.178042 0.849754 7 1 0 1.987372 -0.981727 0.919278 8 1 0 0.879999 0.076165 1.838441 9 6 0 -0.632623 -0.893768 -0.803749 10 1 0 -1.621668 -0.871022 -0.349805 11 1 0 -0.412458 -1.890359 -1.179886 12 6 0 -0.207144 0.222285 -1.508791 13 1 0 0.714559 0.114550 -2.056327 14 6 0 -0.805319 1.491306 -1.549268 15 1 0 -1.715795 1.670421 -0.981789 16 1 0 -0.617447 2.171200 -2.376830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 H 1.087387 1.844800 0.000000 4 C 1.403519 2.156583 2.172580 0.000000 5 H 2.112485 3.079282 2.471187 1.077469 0.000000 6 C 2.504835 2.789268 3.445118 1.386972 2.097750 7 H 3.424388 3.796980 4.239216 2.147928 2.461296 8 H 2.772315 2.620531 3.791096 2.130598 3.056391 9 C 3.577456 3.951352 4.409772 2.805145 2.970856 10 H 4.039749 4.151335 4.939647 3.522393 3.898478 11 H 4.473121 4.935733 5.252662 3.487279 3.417042 12 C 2.767164 3.388136 3.365356 2.276557 2.240272 13 H 2.948916 3.816417 3.320204 2.240271 1.694611 14 C 2.498208 2.945596 2.903623 2.767158 2.948909 15 H 2.945590 2.999524 3.479434 3.388128 3.816409 16 H 2.903621 3.479439 2.901525 3.365348 3.320194 6 7 8 9 10 6 C 0.000000 7 H 1.087724 0.000000 8 H 1.088482 1.786133 0.000000 9 C 2.611457 3.137026 3.195304 0.000000 10 H 3.195309 3.827270 3.455998 1.088482 0.000000 11 H 3.137027 3.315310 3.827265 1.087724 1.786133 12 C 2.805138 3.487271 3.522385 1.386971 2.130597 13 H 2.970847 3.417030 3.898469 2.097749 3.056390 14 C 3.577448 4.473112 4.039740 2.504835 2.772315 15 H 3.951343 4.935725 4.151324 2.789269 2.620533 16 H 4.409762 5.252652 4.939638 3.445118 3.791095 11 12 13 14 15 11 H 0.000000 12 C 2.147928 0.000000 13 H 2.461295 1.077469 0.000000 14 C 3.424389 1.403519 2.112485 0.000000 15 H 3.796983 2.156584 3.079283 1.087695 0.000000 16 H 4.239216 2.172581 2.471188 1.087387 1.844800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249121 1.254036 0.182399 2 1 0 1.499782 1.330088 1.238082 3 1 0 1.450791 2.136179 -0.420563 4 6 0 1.138278 -0.013779 -0.409397 5 1 0 0.847306 -0.029365 -1.446716 6 6 0 1.305711 -1.250119 0.196506 7 1 0 1.657627 -2.097856 -0.387139 8 1 0 1.727979 -1.280201 1.199291 9 6 0 -1.305746 -1.250090 0.196508 10 1 0 -1.728019 -1.280157 1.199291 11 1 0 -1.657683 -2.097818 -0.387136 12 6 0 -1.138278 -0.013755 -0.409397 13 1 0 -0.847305 -0.029352 -1.446716 14 6 0 -1.249087 1.254065 0.182397 15 1 0 -1.499742 1.330126 1.238080 16 1 0 -1.450734 2.136211 -0.420567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266410 3.4181083 2.1836701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9198116449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 0.000000 -0.000006 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509923136 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008416035 -0.027001391 -0.001959970 2 1 0.004758437 -0.003080122 -0.008268255 3 1 -0.009943387 -0.011139288 -0.001419556 4 6 0.047495538 0.023527561 0.051415126 5 1 0.013744469 0.007348793 0.014918942 6 6 0.014712945 0.030220799 0.005435324 7 1 -0.016329710 -0.003315953 -0.016477636 8 1 -0.008946907 -0.002523029 -0.011213593 9 6 -0.017678756 0.017956736 -0.022898531 10 1 0.011709258 0.005297827 0.006854953 11 1 0.017203220 0.009380267 0.012854161 12 6 -0.058743076 -0.016696322 -0.041513525 13 1 -0.017250531 -0.004386631 -0.012192886 14 6 0.012913717 -0.018925232 0.016697706 15 1 0.008572942 -0.001636058 -0.004931715 16 1 0.006197876 -0.005027959 0.012699455 ------------------------------------------------------------------- Cartesian Forces: Max 0.058743076 RMS 0.019330711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037326987 RMS 0.013799666 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18122 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02504 0.03147 0.04191 0.04781 0.05186 Eigenvalues --- 0.05479 0.05587 0.05940 0.06793 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10196 0.12184 0.15357 0.15971 Eigenvalues --- 0.15982 0.17761 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36935 0.38493 0.39961 Eigenvalues --- 0.40869 0.529521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 D39 D4 D42 1 0.58064 -0.57715 -0.17006 0.17005 -0.16960 D3 D16 D36 D19 D35 1 0.16960 0.16583 -0.16582 0.16582 -0.16582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00310 -0.00310 -0.01048 -0.18122 2 R2 0.00419 -0.00419 0.00000 0.00660 3 R3 0.05474 -0.05474 0.00000 0.01802 4 R4 -0.58064 0.58064 0.00000 0.01848 5 R5 0.00025 -0.00025 -0.00125 0.02000 6 R6 -0.05403 0.05403 -0.02015 0.02504 7 R7 -0.00399 0.00399 0.00000 0.03147 8 R8 -0.00292 0.00292 0.00000 0.04191 9 R9 0.57715 -0.57715 0.01075 0.04781 10 R10 -0.00292 0.00292 0.00000 0.05186 11 R11 -0.00399 0.00399 0.00000 0.05479 12 R12 -0.05403 0.05403 0.00336 0.05587 13 R13 0.00025 -0.00025 0.00229 0.05940 14 R14 0.05474 -0.05474 0.00159 0.06793 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 0.00370 0.07711 17 A1 -0.02186 0.02186 0.00000 0.07937 18 A2 -0.01377 0.01377 -0.00075 0.07945 19 A3 -0.00050 0.00050 0.00401 0.08261 20 A4 -0.02317 0.02317 0.00000 0.08315 21 A5 0.04219 -0.04219 0.01118 0.08407 22 A6 0.11188 -0.11188 0.00000 0.10196 23 A7 -0.00907 0.00907 0.00000 0.12184 24 A8 -0.00055 0.00055 -0.01977 0.15357 25 A9 0.00963 -0.00963 0.00103 0.15971 26 A10 0.03876 -0.03876 0.00000 0.15982 27 A11 0.03031 -0.03031 0.00000 0.17761 28 A12 -0.11297 0.11297 0.00640 0.32046 29 A13 0.03381 -0.03381 -0.01263 0.34347 30 A14 -0.04404 0.04404 -0.00030 0.34434 31 A15 -0.00007 0.00007 0.00000 0.34437 32 A16 -0.00007 0.00007 0.00000 0.34437 33 A17 -0.04404 0.04404 0.00016 0.34440 34 A18 -0.11297 0.11297 -0.00072 0.34440 35 A19 0.03381 -0.03381 0.00000 0.34441 36 A20 0.03031 -0.03031 0.00000 0.34441 37 A21 0.03876 -0.03876 0.00000 0.34598 38 A22 0.00963 -0.00963 0.00356 0.36935 39 A23 -0.00055 0.00055 0.00000 0.38493 40 A24 -0.00907 0.00907 -0.01030 0.39961 41 A25 0.11188 -0.11188 0.00000 0.40869 42 A26 -0.00050 0.00050 -0.05247 0.52952 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01377 0.01377 0.000001000.00000 45 A29 -0.02317 0.02317 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.00686 -0.00686 0.000001000.00000 48 D2 0.00641 -0.00641 0.000001000.00000 49 D3 -0.16960 0.16960 0.000001000.00000 50 D4 -0.17005 0.17005 0.000001000.00000 51 D5 -0.05451 0.05451 0.000001000.00000 52 D6 -0.05496 0.05496 0.000001000.00000 53 D7 -0.01121 0.01121 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00776 0.00776 0.000001000.00000 56 D10 -0.00346 0.00346 0.000001000.00000 57 D11 0.00776 -0.00776 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01121 -0.01121 0.000001000.00000 61 D15 0.00346 -0.00346 0.000001000.00000 62 D16 -0.16583 0.16583 0.000001000.00000 63 D17 0.00428 -0.00428 0.000001000.00000 64 D18 -0.05318 0.05318 0.000001000.00000 65 D19 -0.16582 0.16582 0.000001000.00000 66 D20 0.00429 -0.00429 0.000001000.00000 67 D21 -0.05317 0.05317 0.000001000.00000 68 D22 0.01354 -0.01354 0.000001000.00000 69 D23 0.00210 -0.00210 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01144 -0.01144 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 -0.00210 0.00210 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01144 0.01144 0.000001000.00000 76 D30 -0.01354 0.01354 0.000001000.00000 77 D31 0.05317 -0.05317 0.000001000.00000 78 D32 0.05318 -0.05318 0.000001000.00000 79 D33 -0.00429 0.00429 0.000001000.00000 80 D34 -0.00429 0.00429 0.000001000.00000 81 D35 0.16582 -0.16582 0.000001000.00000 82 D36 0.16582 -0.16582 0.000001000.00000 83 D37 0.05496 -0.05496 0.000001000.00000 84 D38 -0.00640 0.00640 0.000001000.00000 85 D39 0.17006 -0.17006 0.000001000.00000 86 D40 0.05451 -0.05451 0.000001000.00000 87 D41 -0.00686 0.00686 0.000001000.00000 88 D42 0.16960 -0.16960 0.000001000.00000 RFO step: Lambda0=6.038164797D-04 Lambda=-2.04906216D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06530628 RMS(Int)= 0.00391106 Iteration 2 RMS(Cart)= 0.00400594 RMS(Int)= 0.00155918 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00155909 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R2 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R3 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R4 4.72093 0.02134 0.00000 0.00513 0.00503 4.72596 R5 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R6 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R7 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R8 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R9 4.93494 0.02988 0.00000 -0.08999 -0.08989 4.84505 R10 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R11 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R12 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R13 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R14 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 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 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 A2 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A3 1.80334 -0.01826 0.00000 -0.02055 -0.02204 1.78130 A4 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A5 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A6 1.49175 0.01492 0.00000 0.03536 0.03950 1.53125 A7 2.02677 -0.00359 0.00000 0.02776 0.02666 2.05342 A8 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A9 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A10 2.09368 -0.00191 0.00000 0.00948 0.00967 2.10335 A11 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A12 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A13 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A14 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A15 1.96919 -0.02358 0.00000 -0.07372 -0.07541 1.89378 A16 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 A17 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A18 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A19 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A20 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A21 2.09368 -0.00191 0.00000 0.00948 0.00967 2.10335 A22 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A23 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A24 2.02677 -0.00359 0.00000 0.02775 0.02666 2.05342 A25 1.49175 0.01492 0.00000 0.03535 0.03950 1.53125 A26 1.80333 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A27 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A28 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A29 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A30 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 D1 3.09812 0.00143 0.00000 0.01142 0.01251 3.11063 D2 0.00659 0.01483 0.00000 0.11074 0.11075 0.11733 D3 -0.43622 0.00205 0.00000 0.05418 0.05401 -0.38221 D4 2.75543 0.01545 0.00000 0.15350 0.15225 2.90767 D5 1.30479 0.01411 0.00000 0.01500 0.01516 1.31995 D6 -1.78674 0.02751 0.00000 0.11432 0.11339 -1.67335 D7 -2.07944 -0.00153 0.00000 -0.01267 -0.01266 -2.09210 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09846 -0.00172 0.00000 -0.01674 -0.01631 2.08214 D10 2.10529 0.00020 0.00000 0.00408 0.00365 2.10894 D11 -2.09845 0.00172 0.00000 0.01674 0.01631 -2.08214 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.07944 0.00153 0.00000 0.01267 0.01266 2.09210 D15 -2.10529 -0.00020 0.00000 -0.00408 -0.00365 -2.10894 D16 -2.63474 -0.02262 0.00000 -0.15480 -0.15384 -2.78859 D17 -0.19225 -0.00833 0.00000 -0.05378 -0.05325 -0.24550 D18 1.76656 -0.02840 0.00000 -0.10750 -0.10562 1.66094 D19 0.55691 -0.00919 0.00000 -0.05535 -0.05520 0.50170 D20 2.99940 0.00510 0.00000 0.04567 0.04538 3.04478 D21 -1.32498 -0.01497 0.00000 -0.00805 -0.00698 -1.33196 D22 -2.05645 -0.00176 0.00000 -0.03528 -0.03382 -2.09027 D23 2.08296 0.00213 0.00000 0.02393 0.02249 2.10545 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.14377 -0.00389 0.00000 -0.05920 -0.05630 2.08746 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.08296 -0.00213 0.00000 -0.02393 -0.02249 -2.10545 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.14376 0.00389 0.00000 0.05920 0.05630 -2.08746 D30 2.05646 0.00176 0.00000 0.03528 0.03381 2.09027 D31 1.32498 0.01497 0.00000 0.00805 0.00698 1.33196 D32 -1.76656 0.02840 0.00000 0.10750 0.10562 -1.66094 D33 -2.99939 -0.00510 0.00000 -0.04567 -0.04539 -3.04478 D34 0.19226 0.00833 0.00000 0.05378 0.05325 0.24551 D35 -0.55690 0.00919 0.00000 0.05535 0.05520 -0.50170 D36 2.63475 0.02262 0.00000 0.15480 0.15384 2.78859 D37 1.78674 -0.02751 0.00000 -0.11432 -0.11340 1.67335 D38 -0.00658 -0.01483 0.00000 -0.11074 -0.11075 -0.11733 D39 -2.75542 -0.01545 0.00000 -0.15351 -0.15225 -2.90767 D40 -1.30479 -0.01411 0.00000 -0.01500 -0.01516 -1.31995 D41 -3.09811 -0.00143 0.00000 -0.01142 -0.01251 -3.11063 D42 0.43623 -0.00205 0.00000 -0.05418 -0.05401 0.38221 Item Value Threshold Converged? Maximum Force 0.037327 0.000450 NO RMS Force 0.013800 0.000300 NO Maximum Displacement 0.201526 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.180841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006890 2.147290 0.042653 2 1 0 0.444465 2.427399 0.920683 3 1 0 1.413684 2.953087 -0.545504 4 6 0 1.513383 0.861423 -0.066355 5 1 0 2.047866 0.606405 -0.974658 6 6 0 1.237312 -0.147605 0.822342 7 1 0 1.884075 -1.009487 0.891463 8 1 0 0.786022 0.094593 1.776126 9 6 0 -0.618593 -0.850293 -0.801044 10 1 0 -1.567350 -0.796445 -0.282404 11 1 0 -0.370993 -1.863307 -1.081074 12 6 0 -0.217556 0.206047 -1.580434 13 1 0 0.690606 0.092511 -2.161873 14 6 0 -0.803393 1.461874 -1.540833 15 1 0 -1.692419 1.618327 -0.948486 16 1 0 -0.603480 2.189339 -2.309953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079686 0.000000 3 H 1.077366 1.834513 0.000000 4 C 1.386316 2.137548 2.148158 0.000000 5 H 2.119641 3.078836 2.468456 1.084306 0.000000 6 C 2.434657 2.696094 3.393582 1.372638 2.110625 7 H 3.384549 3.726327 4.241242 2.134275 2.473932 8 H 2.695789 2.508072 3.735627 2.124104 3.069366 9 C 3.512766 3.851974 4.319855 2.831089 3.043372 10 H 3.924022 3.985974 4.797371 3.505156 3.939161 11 H 4.387051 4.804390 5.164258 3.464778 3.458566 12 C 2.811068 3.410024 3.358310 2.391256 2.378947 13 H 3.030196 3.874847 3.364281 2.378946 1.875026 14 C 2.500870 2.923774 2.851285 2.811064 3.030191 15 H 2.923769 2.952061 3.404681 3.410019 3.874842 16 H 2.851283 3.404685 2.786673 3.358304 3.364273 6 7 8 9 10 6 C 0.000000 7 H 1.079778 0.000000 8 H 1.082601 1.790905 0.000000 9 C 2.563891 3.025437 3.083432 0.000000 10 H 3.083436 3.651805 3.251130 1.082601 0.000000 11 H 3.025437 3.115324 3.651801 1.079778 1.790905 12 C 2.831085 3.464773 3.505151 1.372638 2.124104 13 H 3.043367 3.458558 3.939155 2.110625 3.069367 14 C 3.512761 4.387046 3.924017 2.434657 2.695789 15 H 3.851969 4.804386 3.985968 2.696095 2.508073 16 H 4.319849 5.164251 4.797366 3.393582 3.735627 11 12 13 14 15 11 H 0.000000 12 C 2.134275 0.000000 13 H 2.473932 1.084306 0.000000 14 C 3.384549 1.386316 2.119641 0.000000 15 H 3.726328 2.137549 3.078836 1.079686 0.000000 16 H 4.241242 2.148158 2.468456 1.077366 1.834513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250444 1.219231 0.196625 2 1 0 1.476041 1.260605 1.251668 3 1 0 1.393352 2.129293 -0.362017 4 6 0 1.195628 -0.008110 -0.445637 5 1 0 0.937513 -0.013907 -1.498757 6 6 0 1.281936 -1.215216 0.202115 7 1 0 1.557647 -2.108696 -0.337882 8 1 0 1.625554 -1.242899 1.228364 9 6 0 -1.281954 -1.215200 0.202118 10 1 0 -1.625576 -1.242877 1.228365 11 1 0 -1.557677 -2.108678 -0.337878 12 6 0 -1.195628 -0.008097 -0.445637 13 1 0 -0.937513 -0.013900 -1.498757 14 6 0 -1.250426 1.219246 0.196623 15 1 0 -1.476020 1.260625 1.251666 16 1 0 -1.393321 2.129309 -0.362021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553941 3.3813460 2.2252814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0966923975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001857 0.000000 -0.000003 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.544176240 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005166358 -0.017109353 -0.010376221 2 1 0.001798015 -0.001147580 -0.004222938 3 1 -0.005469570 -0.004385264 -0.001994144 4 6 0.026784169 0.021970552 0.031309227 5 1 0.006960001 0.006030061 0.015209764 6 6 0.007605484 0.004566060 0.004165567 7 1 -0.010284955 -0.003451652 -0.012047881 8 1 -0.006699451 -0.000593982 -0.008461336 9 6 -0.005994690 -0.000583161 -0.007731149 10 1 0.008313211 0.005090202 0.004670588 11 1 0.012906610 0.005329169 0.008238080 12 6 -0.038701776 -0.002823816 -0.025972295 13 1 -0.016668545 -0.002916332 -0.005458488 14 6 0.016547708 -0.008887632 0.008617683 15 1 0.004239983 -0.000223070 -0.002086956 16 1 0.003830163 -0.000864202 0.006140498 ------------------------------------------------------------------- Cartesian Forces: Max 0.038701776 RMS 0.012032624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020333957 RMS 0.008783148 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23452 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02125 0.03354 0.04287 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06153 0.07311 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08185 Eigenvalues --- 0.08351 0.10081 0.12371 0.15590 0.15806 Eigenvalues --- 0.15906 0.17466 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38580 0.39315 0.40708 Eigenvalues --- 0.41676 0.524331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R12 R3 1 0.58917 -0.53506 -0.17123 -0.17123 0.16924 R14 D16 D36 D19 D35 1 0.16924 -0.14803 0.14803 -0.14078 0.14078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00293 -0.00473 -0.00096 -0.23452 2 R2 0.00400 -0.00499 0.00000 0.00627 3 R3 0.05404 0.16924 -0.03691 0.01107 4 R4 -0.57692 -0.53506 0.00000 0.01804 5 R5 -0.00004 0.02152 0.00000 0.01905 6 R6 -0.05449 -0.17123 -0.01004 0.02125 7 R7 -0.00416 -0.00591 0.00000 0.03354 8 R8 -0.00306 -0.00217 0.00000 0.04287 9 R9 0.57778 0.58917 -0.01761 0.05175 10 R10 -0.00306 -0.00217 0.00000 0.05625 11 R11 -0.00416 -0.00591 0.00000 0.05676 12 R12 -0.05449 -0.17123 0.00118 0.05727 13 R13 -0.00004 0.02152 -0.00166 0.06153 14 R14 0.05404 0.16924 0.00367 0.07311 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01040 0.07781 17 A1 -0.01932 -0.00652 0.00000 0.07859 18 A2 -0.01254 -0.02279 -0.00010 0.08095 19 A3 0.00021 0.02202 0.00000 0.08098 20 A4 -0.02018 -0.01580 -0.00372 0.08185 21 A5 0.03844 0.00177 -0.00762 0.08351 22 A6 0.11241 0.10643 0.00000 0.10081 23 A7 -0.00944 0.03272 0.00000 0.12371 24 A8 -0.00005 -0.05120 -0.02091 0.15590 25 A9 0.00942 0.01720 0.00000 0.15806 26 A10 0.03408 0.03124 0.00597 0.15906 27 A11 0.02480 0.03240 0.00000 0.17466 28 A12 -0.11151 -0.11626 0.00978 0.32047 29 A13 0.02824 0.01154 -0.00939 0.34413 30 A14 -0.03948 -0.02214 0.00119 0.34436 31 A15 -0.00183 0.00888 0.00001 0.34437 32 A16 -0.00182 0.00889 -0.00001 0.34437 33 A17 -0.03947 -0.02214 0.00042 0.34441 34 A18 -0.11151 -0.11626 0.00000 0.34441 35 A19 0.02824 0.01154 0.00000 0.34441 36 A20 0.02480 0.03240 -0.00711 0.34467 37 A21 0.03408 0.03124 0.00000 0.34598 38 A22 0.00942 0.01720 0.00000 0.38580 39 A23 -0.00004 -0.05120 0.01256 0.39315 40 A24 -0.00944 0.03272 0.00000 0.40708 41 A25 0.11240 0.10643 -0.01173 0.41676 42 A26 0.00021 0.02203 -0.06175 0.52433 43 A27 0.03844 0.00177 0.000001000.00000 44 A28 -0.01254 -0.02279 0.000001000.00000 45 A29 -0.02018 -0.01580 0.000001000.00000 46 A30 -0.01932 -0.00652 0.000001000.00000 47 D1 0.00548 0.01342 0.000001000.00000 48 D2 0.00523 0.02185 0.000001000.00000 49 D3 -0.16944 -0.13620 0.000001000.00000 50 D4 -0.16969 -0.12778 0.000001000.00000 51 D5 -0.05827 -0.07118 0.000001000.00000 52 D6 -0.05852 -0.06276 0.000001000.00000 53 D7 -0.01230 -0.00214 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00809 -0.00032 0.000001000.00000 56 D10 -0.00421 -0.00182 0.000001000.00000 57 D11 0.00809 0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01230 0.00214 0.000001000.00000 61 D15 0.00421 0.00182 0.000001000.00000 62 D16 -0.16926 -0.14803 0.000001000.00000 63 D17 0.00249 -0.00400 0.000001000.00000 64 D18 -0.06030 -0.05617 0.000001000.00000 65 D19 -0.16801 -0.14078 0.000001000.00000 66 D20 0.00373 0.00325 0.000001000.00000 67 D21 -0.05906 -0.04893 0.000001000.00000 68 D22 0.01288 0.00520 0.000001000.00000 69 D23 0.00201 -0.00078 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01087 0.00598 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 -0.00201 0.00078 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01087 -0.00598 0.000001000.00000 76 D30 -0.01288 -0.00520 0.000001000.00000 77 D31 0.05906 0.04893 0.000001000.00000 78 D32 0.06030 0.05617 0.000001000.00000 79 D33 -0.00373 -0.00325 0.000001000.00000 80 D34 -0.00250 0.00400 0.000001000.00000 81 D35 0.16801 0.14078 0.000001000.00000 82 D36 0.16925 0.14803 0.000001000.00000 83 D37 0.05853 0.06277 0.000001000.00000 84 D38 -0.00523 -0.02184 0.000001000.00000 85 D39 0.16969 0.12779 0.000001000.00000 86 D40 0.05828 0.07119 0.000001000.00000 87 D41 -0.00548 -0.01343 0.000001000.00000 88 D42 0.16944 0.13621 0.000001000.00000 RFO step: Lambda0=3.939516468D-06 Lambda=-4.23873222D-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)= 0.07394944 RMS(Int)= 0.00369888 Iteration 2 RMS(Cart)= 0.00420631 RMS(Int)= 0.00144589 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144580 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R2 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R3 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R4 4.72596 0.00986 0.00000 -0.11091 -0.11064 4.61532 R5 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R6 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R7 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R8 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R9 4.84505 0.01159 0.00000 -0.13839 -0.13865 4.70640 R10 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R11 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R12 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R13 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R14 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R15 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 A2 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A3 1.78130 -0.01416 0.00000 -0.04817 -0.04891 1.73239 A4 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A5 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A6 1.53125 0.01133 0.00000 0.05981 0.06223 1.59348 A7 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A8 2.16210 0.00820 0.00000 -0.02945 -0.03049 2.13161 A9 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A10 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A11 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A12 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A13 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A14 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A15 1.89378 -0.01814 0.00000 -0.09859 -0.09988 1.79390 A16 1.89379 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A17 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A18 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A19 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A20 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A21 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A22 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A23 2.16210 0.00820 0.00000 -0.02945 -0.03049 2.13161 A24 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A25 1.53125 0.01133 0.00000 0.05981 0.06222 1.59348 A26 1.78129 -0.01415 0.00000 -0.04817 -0.04891 1.73238 A27 1.70383 0.00242 0.00000 -0.02840 -0.03001 1.67382 A28 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A29 2.10931 -0.00073 0.00000 0.00690 0.00706 2.11638 A30 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 D1 3.11063 0.00091 0.00000 0.01519 0.01570 3.12633 D2 0.11733 0.01044 0.00000 0.10196 0.10196 0.21930 D3 -0.38221 0.00125 0.00000 0.03395 0.03361 -0.34860 D4 2.90767 0.01077 0.00000 0.12072 0.11988 3.02755 D5 1.31995 0.01081 0.00000 0.03684 0.03675 1.35670 D6 -1.67335 0.02033 0.00000 0.12361 0.12302 -1.55033 D7 -2.09210 -0.00054 0.00000 -0.00450 -0.00383 -2.09593 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.08214 -0.00138 0.00000 -0.01841 -0.01741 2.06473 D10 2.10894 0.00084 0.00000 0.01391 0.01358 2.12253 D11 -2.08214 0.00138 0.00000 0.01841 0.01741 -2.06473 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09210 0.00054 0.00000 0.00450 0.00383 2.09593 D15 -2.10894 -0.00084 0.00000 -0.01391 -0.01358 -2.12252 D16 -2.78859 -0.01618 0.00000 -0.15667 -0.15623 -2.94481 D17 -0.24550 -0.00558 0.00000 -0.04520 -0.04473 -0.29024 D18 1.66094 -0.02031 0.00000 -0.12093 -0.12024 1.54070 D19 0.50170 -0.00661 0.00000 -0.06979 -0.06993 0.43177 D20 3.04478 0.00399 0.00000 0.04168 0.04157 3.08635 D21 -1.33196 -0.01074 0.00000 -0.03405 -0.03394 -1.36590 D22 -2.09027 -0.00012 0.00000 -0.01361 -0.01136 -2.10163 D23 2.10545 0.00191 0.00000 0.02572 0.02381 2.12926 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.08746 -0.00203 0.00000 -0.03933 -0.03517 2.05229 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.10545 -0.00191 0.00000 -0.02572 -0.02381 -2.12926 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.08746 0.00203 0.00000 0.03933 0.03517 -2.05229 D30 2.09027 0.00012 0.00000 0.01361 0.01136 2.10164 D31 1.33196 0.01074 0.00000 0.03405 0.03394 1.36590 D32 -1.66094 0.02031 0.00000 0.12093 0.12024 -1.54070 D33 -3.04478 -0.00399 0.00000 -0.04168 -0.04157 -3.08635 D34 0.24551 0.00558 0.00000 0.04520 0.04473 0.29024 D35 -0.50170 0.00661 0.00000 0.06979 0.06993 -0.43177 D36 2.78859 0.01618 0.00000 0.15667 0.15623 2.94482 D37 1.67335 -0.02033 0.00000 -0.12361 -0.12302 1.55033 D38 -0.11733 -0.01044 0.00000 -0.10196 -0.10197 -0.21929 D39 -2.90767 -0.01077 0.00000 -0.12072 -0.11988 -3.02755 D40 -1.31995 -0.01081 0.00000 -0.03684 -0.03675 -1.35670 D41 -3.11063 -0.00091 0.00000 -0.01519 -0.01570 -3.12632 D42 0.38221 -0.00125 0.00000 -0.03395 -0.03361 0.34860 Item Value Threshold Converged? Maximum Force 0.020334 0.000450 NO RMS Force 0.008783 0.000300 NO Maximum Displacement 0.221197 0.001800 NO RMS Displacement 0.074661 0.001200 NO Predicted change in Energy=-2.510887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989805 2.129231 0.023767 2 1 0 0.386723 2.380858 0.877494 3 1 0 1.351280 2.948520 -0.569634 4 6 0 1.571861 0.878380 -0.050736 5 1 0 2.160527 0.642274 -0.921998 6 6 0 1.212979 -0.145828 0.791451 7 1 0 1.789880 -1.052222 0.846211 8 1 0 0.668969 0.075527 1.693789 9 6 0 -0.589814 -0.828406 -0.785478 10 1 0 -1.478696 -0.737625 -0.184805 11 1 0 -0.308038 -1.846540 -0.988865 12 6 0 -0.241405 0.191836 -1.636829 13 1 0 0.622700 0.060016 -2.267159 14 6 0 -0.778098 1.459862 -1.522647 15 1 0 -1.631596 1.616679 -0.887964 16 1 0 -0.576559 2.218594 -2.255948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075115 0.000000 3 H 1.074255 1.829422 0.000000 4 C 1.381654 2.126876 2.145551 0.000000 5 H 2.115680 3.067120 2.469375 1.077669 0.000000 6 C 2.411439 2.659745 3.383293 1.373710 2.110654 7 H 3.382037 3.708890 4.266488 2.139923 2.476946 8 H 2.666385 2.461819 3.720580 2.122064 3.064032 9 C 3.449303 3.744125 4.252011 2.850579 3.121845 10 H 3.788913 3.785922 4.663102 3.454756 3.961252 11 H 4.303089 4.672996 5.091335 3.440828 3.506064 12 C 2.833189 3.392372 3.357806 2.504988 2.546204 13 H 3.108820 3.915461 3.428684 2.546204 2.124475 14 C 2.442321 2.822361 2.767415 2.833187 3.108817 15 H 2.822358 2.788265 3.282176 3.392369 3.915459 16 H 2.767415 3.282179 2.663270 3.357803 3.428680 6 7 8 9 10 6 C 0.000000 7 H 1.075808 0.000000 8 H 1.076642 1.801845 0.000000 9 C 2.490518 2.894036 2.923764 0.000000 10 H 2.923767 3.441737 2.966951 1.076642 0.000000 11 H 2.894036 2.898225 3.441732 1.075808 1.801845 12 C 2.850578 3.440826 3.454754 1.373710 2.122064 13 H 3.121842 3.506060 3.961249 2.110655 3.064032 14 C 3.449301 4.303088 3.788911 2.411439 2.666385 15 H 3.744125 4.672995 3.785921 2.659746 2.461819 16 H 4.252009 5.091332 4.663100 3.383293 3.720580 11 12 13 14 15 11 H 0.000000 12 C 2.139924 0.000000 13 H 2.476947 1.077669 0.000000 14 C 3.382037 1.381654 2.115680 0.000000 15 H 3.708891 2.126877 3.067120 1.075115 0.000000 16 H 4.266488 2.145551 2.469374 1.074255 1.829422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221164 1.206906 0.202401 2 1 0 1.394137 1.229971 1.263260 3 1 0 1.331641 2.136511 -0.324527 4 6 0 1.252494 -0.003042 -0.463940 5 1 0 1.062237 -0.004719 -1.524680 6 6 0 1.245256 -1.204412 0.202196 7 1 0 1.449107 -2.128335 -0.309835 8 1 0 1.483471 -1.230200 1.251837 9 6 0 -1.245262 -1.204407 0.202198 10 1 0 -1.483480 -1.230191 1.251839 11 1 0 -1.449117 -2.128329 -0.309831 12 6 0 -1.252494 -0.003038 -0.463940 13 1 0 -1.062237 -0.004716 -1.524680 14 6 0 -1.221158 1.206912 0.202399 15 1 0 -1.394129 1.229980 1.263258 16 1 0 -1.331629 2.136516 -0.324530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804766 3.4220960 2.2632773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9222505189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001302 0.000000 -0.000002 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568973653 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004883628 -0.012469496 -0.013931998 2 1 0.000190022 0.000501628 -0.001593441 3 1 -0.002050214 -0.002210043 -0.000741937 4 6 0.009559877 0.014239565 0.025890774 5 1 0.006120675 0.003321743 0.007945351 6 6 0.002241352 -0.001307615 -0.004183153 7 1 -0.005224389 -0.001435039 -0.007888052 8 1 -0.004449722 -0.000071359 -0.004181980 9 6 0.004245911 -0.000548673 -0.002429953 10 1 0.004075227 0.003156383 0.003274999 11 1 0.008050605 0.003591177 0.003723741 12 6 -0.029841408 -0.000678642 -0.008574116 13 1 -0.008894684 -0.002363465 -0.005188823 14 6 0.017952692 -0.003822922 0.006043430 15 1 0.001252422 0.000903801 -0.000664178 16 1 0.001655265 -0.000807043 0.002499336 ------------------------------------------------------------------- Cartesian Forces: Max 0.029841408 RMS 0.008203449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013873353 RMS 0.005609714 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23377 0.00607 0.01449 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05559 0.05718 Eigenvalues --- 0.05765 0.05968 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07785 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09664 0.12963 0.15515 0.15523 Eigenvalues --- 0.15725 0.17633 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38601 0.39248 0.40632 Eigenvalues --- 0.41696 0.518741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R6 R12 R3 1 0.59375 -0.53495 -0.17124 -0.17124 0.16890 R14 D16 D36 D19 D35 1 0.16890 -0.14495 0.14495 -0.14090 0.14090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00298 -0.00469 -0.00182 -0.23377 2 R2 0.00406 -0.00500 0.00000 0.00607 3 R3 0.05415 0.16890 -0.02751 0.01449 4 R4 -0.57694 -0.53495 0.00000 0.01759 5 R5 -0.00002 0.02162 0.00000 0.01944 6 R6 -0.05428 -0.17124 -0.01444 0.02306 7 R7 -0.00411 -0.00587 0.00000 0.03568 8 R8 -0.00303 -0.00207 0.00000 0.04485 9 R9 0.57697 0.59375 -0.01295 0.05559 10 R10 -0.00303 -0.00207 -0.00751 0.05718 11 R11 -0.00411 -0.00587 0.00000 0.05765 12 R12 -0.05428 -0.17124 0.00000 0.05968 13 R13 -0.00002 0.02161 0.00095 0.06457 14 R14 0.05415 0.16890 0.00299 0.07317 15 R15 0.00298 -0.00469 0.00000 0.07490 16 R16 0.00406 -0.00500 0.00000 0.07737 17 A1 -0.01769 -0.00535 -0.00456 0.07785 18 A2 -0.01086 -0.02111 0.00000 0.07874 19 A3 0.00203 0.02381 -0.00086 0.08000 20 A4 -0.02090 -0.01626 -0.00145 0.08429 21 A5 0.03768 0.00151 0.00098 0.08599 22 A6 0.11080 0.10457 0.00000 0.09664 23 A7 -0.00955 0.03101 0.00000 0.12963 24 A8 -0.00004 -0.04964 0.00002 0.15515 25 A9 0.00954 0.01690 0.00735 0.15523 26 A10 0.03023 0.02616 0.00847 0.15725 27 A11 0.01783 0.02541 0.00000 0.17633 28 A12 -0.11026 -0.11043 0.00991 0.31966 29 A13 0.02309 0.00801 -0.00295 0.34422 30 A14 -0.03793 -0.02278 0.00000 0.34437 31 A15 -0.00263 0.00865 0.00000 0.34437 32 A16 -0.00263 0.00865 -0.00073 0.34438 33 A17 -0.03793 -0.02278 0.00000 0.34441 34 A18 -0.11026 -0.11043 0.00000 0.34441 35 A19 0.02309 0.00801 0.00015 0.34444 36 A20 0.01783 0.02541 -0.00314 0.34463 37 A21 0.03023 0.02616 0.00000 0.34598 38 A22 0.00954 0.01690 0.00000 0.38601 39 A23 -0.00004 -0.04964 0.00699 0.39248 40 A24 -0.00955 0.03101 0.00000 0.40632 41 A25 0.11080 0.10457 -0.00603 0.41696 42 A26 0.00203 0.02381 -0.03484 0.51874 43 A27 0.03768 0.00151 0.000001000.00000 44 A28 -0.01086 -0.02111 0.000001000.00000 45 A29 -0.02090 -0.01626 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.00545 0.01293 0.000001000.00000 48 D2 0.00447 0.01875 0.000001000.00000 49 D3 -0.16990 -0.13676 0.000001000.00000 50 D4 -0.17088 -0.13093 0.000001000.00000 51 D5 -0.05962 -0.07232 0.000001000.00000 52 D6 -0.06060 -0.06649 0.000001000.00000 53 D7 -0.01150 -0.00241 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00880 -0.00029 0.000001000.00000 56 D10 -0.00270 -0.00212 0.000001000.00000 57 D11 0.00880 0.00029 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01150 0.00241 0.000001000.00000 61 D15 0.00270 0.00213 0.000001000.00000 62 D16 -0.17079 -0.14495 0.000001000.00000 63 D17 0.00342 -0.00207 0.000001000.00000 64 D18 -0.06157 -0.05290 0.000001000.00000 65 D19 -0.16931 -0.14090 0.000001000.00000 66 D20 0.00490 0.00198 0.000001000.00000 67 D21 -0.06009 -0.04885 0.000001000.00000 68 D22 0.01126 0.00190 0.000001000.00000 69 D23 0.00076 -0.00153 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01050 0.00343 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 -0.00076 0.00153 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01050 -0.00343 0.000001000.00000 76 D30 -0.01126 -0.00190 0.000001000.00000 77 D31 0.06009 0.04885 0.000001000.00000 78 D32 0.06157 0.05290 0.000001000.00000 79 D33 -0.00490 -0.00198 0.000001000.00000 80 D34 -0.00342 0.00207 0.000001000.00000 81 D35 0.16931 0.14090 0.000001000.00000 82 D36 0.17079 0.14495 0.000001000.00000 83 D37 0.06061 0.06649 0.000001000.00000 84 D38 -0.00447 -0.01875 0.000001000.00000 85 D39 0.17089 0.13093 0.000001000.00000 86 D40 0.05962 0.07232 0.000001000.00000 87 D41 -0.00545 -0.01293 0.000001000.00000 88 D42 0.16990 0.13676 0.000001000.00000 RFO step: Lambda0=1.421905470D-05 Lambda=-2.82151223D-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)= 0.06561119 RMS(Int)= 0.00219082 Iteration 2 RMS(Cart)= 0.00300675 RMS(Int)= 0.00069325 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R2 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R3 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R4 4.61532 0.00121 0.00000 -0.15746 -0.15737 4.45795 R5 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R6 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R7 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R8 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R9 4.70640 0.00087 0.00000 -0.16646 -0.16656 4.53984 R10 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R11 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R12 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R13 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R14 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 A1 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 A2 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A3 1.73239 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A4 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11494 A5 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A6 1.59348 0.00750 0.00000 0.05633 0.05639 1.64987 A7 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A8 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A9 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 2.11680 -0.00106 0.00000 -0.00058 -0.00027 2.11654 A11 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A12 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A13 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A14 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A15 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A16 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A17 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A18 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A19 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A20 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A21 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11654 A22 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A23 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A24 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A25 1.59348 0.00750 0.00000 0.05633 0.05639 1.64987 A26 1.73238 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A27 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A28 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A29 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11493 A30 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 D1 3.12633 0.00090 0.00000 0.02388 0.02396 -3.13290 D2 0.21930 0.00687 0.00000 0.07902 0.07912 0.29842 D3 -0.34860 0.00021 0.00000 0.01581 0.01578 -0.33282 D4 3.02755 0.00619 0.00000 0.07094 0.07094 3.09850 D5 1.35670 0.00790 0.00000 0.04905 0.04905 1.40575 D6 -1.55033 0.01387 0.00000 0.10419 0.10421 -1.44612 D7 -2.09593 -0.00046 0.00000 -0.00554 -0.00471 -2.10064 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06473 -0.00084 0.00000 -0.01207 -0.01169 2.05305 D10 2.12253 0.00038 0.00000 0.00653 0.00698 2.12950 D11 -2.06473 0.00084 0.00000 0.01207 0.01169 -2.05304 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09593 0.00046 0.00000 0.00554 0.00471 2.10064 D15 -2.12252 -0.00038 0.00000 -0.00653 -0.00698 -2.12950 D16 -2.94481 -0.01006 0.00000 -0.10874 -0.10884 -3.05365 D17 -0.29024 -0.00378 0.00000 -0.03991 -0.03980 -0.33003 D18 1.54070 -0.01377 0.00000 -0.10310 -0.10308 1.43763 D19 0.43177 -0.00406 0.00000 -0.05379 -0.05392 0.37785 D20 3.08635 0.00222 0.00000 0.01504 0.01511 3.10146 D21 -1.36590 -0.00777 0.00000 -0.04815 -0.04816 -1.41406 D22 -2.10163 0.00011 0.00000 -0.00639 -0.00482 -2.10645 D23 2.12926 0.00056 0.00000 0.00836 0.00762 2.13688 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.05229 -0.00045 0.00000 -0.01475 -0.01244 2.03985 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.12926 -0.00056 0.00000 -0.00836 -0.00762 -2.13688 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.05229 0.00045 0.00000 0.01475 0.01244 -2.03985 D30 2.10164 -0.00011 0.00000 0.00639 0.00482 2.10646 D31 1.36590 0.00777 0.00000 0.04815 0.04816 1.41406 D32 -1.54070 0.01377 0.00000 0.10310 0.10308 -1.43763 D33 -3.08635 -0.00222 0.00000 -0.01504 -0.01512 -3.10146 D34 0.29024 0.00378 0.00000 0.03991 0.03980 0.33004 D35 -0.43177 0.00406 0.00000 0.05379 0.05392 -0.37785 D36 2.94482 0.01006 0.00000 0.10874 0.10884 3.05365 D37 1.55033 -0.01387 0.00000 -0.10419 -0.10421 1.44612 D38 -0.21929 -0.00687 0.00000 -0.07902 -0.07912 -0.29842 D39 -3.02755 -0.00619 0.00000 -0.07094 -0.07094 -3.09850 D40 -1.35670 -0.00790 0.00000 -0.04905 -0.04905 -1.40575 D41 -3.12632 -0.00090 0.00000 -0.02388 -0.02396 3.13290 D42 0.34860 -0.00021 0.00000 -0.01581 -0.01578 0.33282 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.196540 0.001800 NO RMS Displacement 0.065682 0.001200 NO Predicted change in Energy=-1.476774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962316 2.114369 -0.004134 2 1 0 0.315480 2.358815 0.818192 3 1 0 1.318535 2.935803 -0.594919 4 6 0 1.596895 0.889893 -0.027511 5 1 0 2.246446 0.672359 -0.858775 6 6 0 1.183384 -0.154702 0.759525 7 1 0 1.731117 -1.077342 0.793892 8 1 0 0.564965 0.036940 1.617861 9 6 0 -0.555608 -0.813123 -0.761597 10 1 0 -1.388796 -0.702796 -0.091123 11 1 0 -0.247293 -1.826412 -0.936651 12 6 0 -0.268464 0.183626 -1.659170 13 1 0 0.548688 0.029549 -2.343829 14 6 0 -0.745307 1.467824 -1.497821 15 1 0 -1.565074 1.646796 -0.826761 16 1 0 -0.546766 2.229556 -2.226530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074417 0.000000 3 H 1.072693 1.826449 0.000000 4 C 1.379340 2.124845 2.141304 0.000000 5 H 2.111585 3.063491 2.460450 1.077143 0.000000 6 C 2.404316 2.659787 3.376982 1.371713 2.105475 7 H 3.378597 3.716422 4.266655 2.136055 2.461366 8 H 2.665421 2.468363 3.723932 2.121240 3.060206 9 C 3.383497 3.649071 4.194596 2.841199 3.172949 10 H 3.670383 3.620065 4.563207 3.384532 3.961733 11 H 4.226405 4.572998 5.024668 3.406740 3.531098 12 C 2.825196 3.348098 3.350474 2.576953 2.684075 13 H 3.160971 3.934240 3.478170 2.684075 2.345415 14 C 2.359046 2.698713 2.688799 2.825195 3.160970 15 H 2.698711 2.597947 3.167096 3.348097 3.934239 16 H 2.688799 3.167098 2.576876 3.350472 3.478167 6 7 8 9 10 6 C 0.000000 7 H 1.073525 0.000000 8 H 1.075133 1.811204 0.000000 9 C 2.402379 2.778214 2.764075 0.000000 10 H 2.764077 3.264567 2.699077 1.075133 0.000000 11 H 2.778213 2.733129 3.264564 1.073525 1.811204 12 C 2.841199 3.406740 3.384531 1.371713 2.121240 13 H 3.172948 3.531096 3.961731 2.105475 3.060206 14 C 3.383498 4.226405 3.670384 2.404316 2.665421 15 H 3.649072 4.572999 3.620066 2.659788 2.468363 16 H 4.194596 5.024667 4.563207 3.376982 3.723932 11 12 13 14 15 11 H 0.000000 12 C 2.136056 0.000000 13 H 2.461367 1.077143 0.000000 14 C 3.378598 1.379340 2.111585 0.000000 15 H 3.716422 2.124846 3.063491 1.074417 0.000000 16 H 4.266656 2.141304 2.460450 1.072693 1.826449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179523 1.203302 0.200426 2 1 0 1.298974 1.232925 1.267771 3 1 0 1.288438 2.134654 -0.320528 4 6 0 1.288476 -0.002016 -0.461327 5 1 0 1.172708 -0.003617 -1.532229 6 6 0 1.201189 -1.200916 0.199443 7 1 0 1.366565 -2.131273 -0.310010 8 1 0 1.349538 -1.234916 1.263749 9 6 0 -1.201190 -1.200915 0.199444 10 1 0 -1.349539 -1.234914 1.263750 11 1 0 -1.366565 -2.131273 -0.310007 12 6 0 -1.288476 -0.002016 -0.461327 13 1 0 -1.172708 -0.003618 -1.532229 14 6 0 -1.179523 1.203303 0.200424 15 1 0 -1.298973 1.232928 1.267769 16 1 0 -1.288437 2.134654 -0.320531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941147 3.5235387 2.3112603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2636503597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 0.000000 -0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583867533 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007172900 -0.008553829 -0.013904106 2 1 0.000549508 0.000886694 -0.000621373 3 1 -0.000095079 -0.000625822 0.000272817 4 6 0.005238570 0.008763448 0.018842805 5 1 0.004815909 0.002608193 0.005886373 6 6 -0.001264265 -0.003038168 -0.006104056 7 1 -0.002251921 -0.000749312 -0.004240078 8 1 -0.002118447 -0.000161504 -0.002143029 9 6 0.006861452 0.000038414 0.001003489 10 1 0.002130161 0.001447106 0.001573317 11 1 0.004292012 0.001728374 0.001483949 12 6 -0.021000791 -0.001171410 -0.004109119 13 1 -0.006661615 -0.001737505 -0.004153195 14 6 0.016483283 0.000403040 0.006788418 15 1 0.000191359 0.000751044 -0.000934647 16 1 0.000002763 -0.000588763 0.000358432 ------------------------------------------------------------------- Cartesian Forces: Max 0.021000791 RMS 0.006206967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010143015 RMS 0.003810719 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23333 0.00599 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04732 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07448 Eigenvalues --- 0.07736 0.07893 0.07897 0.07943 0.08679 Eigenvalues --- 0.08849 0.09238 0.13628 0.15304 0.15342 Eigenvalues --- 0.15689 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38558 0.39145 0.40597 Eigenvalues --- 0.41690 0.515641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R12 R3 1 0.59504 -0.53980 -0.17092 -0.17092 0.16862 R14 D16 D36 D19 D35 1 0.16862 -0.14387 0.14386 -0.14065 0.14065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00312 -0.00471 -0.00019 -0.23333 2 R2 0.00421 -0.00501 0.00000 0.00599 3 R3 0.05439 0.16862 -0.02279 0.01387 4 R4 -0.57737 -0.53980 0.00000 0.01690 5 R5 0.00009 0.02166 0.00000 0.01963 6 R6 -0.05387 -0.17092 -0.00959 0.02306 7 R7 -0.00396 -0.00589 0.00000 0.03711 8 R8 -0.00289 -0.00209 0.00000 0.04732 9 R9 0.57829 0.59504 -0.00371 0.05513 10 R10 -0.00289 -0.00209 0.00000 0.05782 11 R11 -0.00396 -0.00589 0.00929 0.05889 12 R12 -0.05387 -0.17092 0.00000 0.06096 13 R13 0.00009 0.02166 0.00086 0.06579 14 R14 0.05439 0.16862 -0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00421 -0.00501 0.00000 0.07736 17 A1 -0.01695 -0.00515 -0.00081 0.07893 18 A2 -0.00977 -0.02010 0.00000 0.07897 19 A3 0.00276 0.02275 -0.00058 0.07943 20 A4 -0.02420 -0.01858 -0.00062 0.08679 21 A5 0.03912 0.00236 0.00042 0.08849 22 A6 0.10924 0.10494 0.00000 0.09238 23 A7 -0.00923 0.02997 0.00000 0.13628 24 A8 0.00020 -0.04824 0.00000 0.15304 25 A9 0.00925 0.01610 0.00282 0.15342 26 A10 0.02911 0.02392 -0.00691 0.15689 27 A11 0.01265 0.02081 0.00000 0.17994 28 A12 -0.11065 -0.10458 0.00758 0.31803 29 A13 0.01950 0.00612 -0.00095 0.34424 30 A14 -0.03814 -0.02623 0.00000 0.34437 31 A15 -0.00101 0.00751 0.00000 0.34437 32 A16 -0.00101 0.00751 -0.00028 0.34438 33 A17 -0.03814 -0.02623 0.00000 0.34441 34 A18 -0.11066 -0.10458 0.00000 0.34441 35 A19 0.01950 0.00612 -0.00014 0.34444 36 A20 0.01265 0.02081 -0.00124 0.34465 37 A21 0.02911 0.02392 0.00000 0.34598 38 A22 0.00925 0.01610 0.00000 0.38558 39 A23 0.00020 -0.04824 0.00655 0.39145 40 A24 -0.00923 0.02996 0.00000 0.40597 41 A25 0.10924 0.10494 -0.00216 0.41690 42 A26 0.00276 0.02275 -0.01990 0.51564 43 A27 0.03912 0.00236 0.000001000.00000 44 A28 -0.00977 -0.02010 0.000001000.00000 45 A29 -0.02420 -0.01858 0.000001000.00000 46 A30 -0.01695 -0.00515 0.000001000.00000 47 D1 0.00602 0.01400 0.000001000.00000 48 D2 0.00371 0.01941 0.000001000.00000 49 D3 -0.16998 -0.13569 0.000001000.00000 50 D4 -0.17229 -0.13029 0.000001000.00000 51 D5 -0.05962 -0.07049 0.000001000.00000 52 D6 -0.06193 -0.06508 0.000001000.00000 53 D7 -0.00971 -0.00158 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00980 -0.00088 0.000001000.00000 56 D10 0.00009 -0.00071 0.000001000.00000 57 D11 0.00980 0.00088 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00971 0.00158 0.000001000.00000 61 D15 -0.00009 0.00071 0.000001000.00000 62 D16 -0.16921 -0.14387 0.000001000.00000 63 D17 0.00538 -0.00123 0.000001000.00000 64 D18 -0.05935 -0.05096 0.000001000.00000 65 D19 -0.16858 -0.14065 0.000001000.00000 66 D20 0.00601 0.00198 0.000001000.00000 67 D21 -0.05872 -0.04775 0.000001000.00000 68 D22 0.00935 -0.00154 0.000001000.00000 69 D23 -0.00169 -0.00357 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01104 0.00203 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.00169 0.00357 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01104 -0.00203 0.000001000.00000 76 D30 -0.00935 0.00154 0.000001000.00000 77 D31 0.05872 0.04775 0.000001000.00000 78 D32 0.05934 0.05096 0.000001000.00000 79 D33 -0.00601 -0.00198 0.000001000.00000 80 D34 -0.00539 0.00123 0.000001000.00000 81 D35 0.16858 0.14065 0.000001000.00000 82 D36 0.16920 0.14386 0.000001000.00000 83 D37 0.06193 0.06509 0.000001000.00000 84 D38 -0.00371 -0.01941 0.000001000.00000 85 D39 0.17229 0.13029 0.000001000.00000 86 D40 0.05962 0.07049 0.000001000.00000 87 D41 -0.00602 -0.01401 0.000001000.00000 88 D42 0.16998 0.13570 0.000001000.00000 RFO step: Lambda0=1.500483733D-07 Lambda=-2.01115444D-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)= 0.06183025 RMS(Int)= 0.00195181 Iteration 2 RMS(Cart)= 0.00281256 RMS(Int)= 0.00046522 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R2 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R3 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R4 4.45795 -0.00199 0.00000 -0.16959 -0.16956 4.28839 R5 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R6 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R7 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R8 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R9 4.53984 -0.00118 0.00000 -0.17755 -0.17758 4.36226 R10 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R11 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R12 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R13 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R14 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 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 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 A2 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08531 A3 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A4 2.11494 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A5 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A6 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A7 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A8 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A9 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A10 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A11 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A12 1.63447 0.00504 0.00000 0.05647 0.05602 1.69049 A13 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A14 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A15 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 A16 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 A17 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A18 1.63447 0.00504 0.00000 0.05647 0.05602 1.69049 A19 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A20 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A21 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A22 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A23 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A24 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A25 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A26 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A27 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A28 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08532 A29 2.11493 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A30 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 D1 -3.13290 0.00138 0.00000 0.03844 0.03842 -3.09448 D2 0.29842 0.00526 0.00000 0.07986 0.07991 0.37833 D3 -0.33282 -0.00056 0.00000 0.00550 0.00561 -0.32722 D4 3.09850 0.00332 0.00000 0.04691 0.04709 -3.13759 D5 1.40575 0.00620 0.00000 0.05998 0.06001 1.46576 D6 -1.44612 0.01008 0.00000 0.10140 0.10150 -1.34462 D7 -2.10064 -0.00010 0.00000 -0.00194 -0.00112 -2.10176 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05305 -0.00057 0.00000 -0.01019 -0.01038 2.04267 D10 2.12950 0.00047 0.00000 0.00825 0.00925 2.13876 D11 -2.05304 0.00057 0.00000 0.01019 0.01038 -2.04267 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10064 0.00010 0.00000 0.00194 0.00112 2.10177 D15 -2.12950 -0.00047 0.00000 -0.00825 -0.00925 -2.13875 D16 -3.05365 -0.00615 0.00000 -0.07790 -0.07805 -3.13170 D17 -0.33003 -0.00329 0.00000 -0.04834 -0.04836 -0.37839 D18 1.43763 -0.01014 0.00000 -0.10033 -0.10041 1.33722 D19 0.37785 -0.00220 0.00000 -0.03622 -0.03627 0.34158 D20 3.10146 0.00066 0.00000 -0.00667 -0.00658 3.09489 D21 -1.41406 -0.00619 0.00000 -0.05865 -0.05863 -1.47269 D22 -2.10645 0.00032 0.00000 -0.00109 0.00010 -2.10635 D23 2.13688 0.00042 0.00000 0.00775 0.00786 2.14474 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.03985 -0.00011 0.00000 -0.00884 -0.00776 2.03210 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.13688 -0.00042 0.00000 -0.00776 -0.00786 -2.14474 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.03985 0.00011 0.00000 0.00884 0.00776 -2.03209 D30 2.10646 -0.00032 0.00000 0.00109 -0.00010 2.10635 D31 1.41406 0.00619 0.00000 0.05865 0.05863 1.47269 D32 -1.43763 0.01014 0.00000 0.10033 0.10041 -1.33722 D33 -3.10146 -0.00066 0.00000 0.00666 0.00658 -3.09489 D34 0.33004 0.00329 0.00000 0.04834 0.04835 0.37839 D35 -0.37785 0.00220 0.00000 0.03622 0.03627 -0.34158 D36 3.05365 0.00615 0.00000 0.07790 0.07805 3.13170 D37 1.44612 -0.01008 0.00000 -0.10140 -0.10150 1.34461 D38 -0.29842 -0.00526 0.00000 -0.07986 -0.07991 -0.37833 D39 -3.09850 -0.00332 0.00000 -0.04691 -0.04709 3.13759 D40 -1.40575 -0.00620 0.00000 -0.05998 -0.06001 -1.46576 D41 3.13290 -0.00138 0.00000 -0.03844 -0.03842 3.09448 D42 0.33282 0.00056 0.00000 -0.00550 -0.00561 0.32722 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.174662 0.001800 NO RMS Displacement 0.061752 0.001200 NO Predicted change in Energy=-1.026054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932857 2.100749 -0.035415 2 1 0 0.246937 2.342176 0.755117 3 1 0 1.301591 2.926098 -0.612395 4 6 0 1.611899 0.899828 -0.002209 5 1 0 2.325779 0.705380 -0.785342 6 6 0 1.151930 -0.167905 0.726992 7 1 0 1.691953 -1.094454 0.753479 8 1 0 0.472537 -0.005273 1.543260 9 6 0 -0.519039 -0.800570 -0.734630 10 1 0 -1.299230 -0.676101 -0.006532 11 1 0 -0.201580 -1.811388 -0.902822 12 6 0 -0.296318 0.177334 -1.671356 13 1 0 0.464469 0.000646 -2.413459 14 6 0 -0.709817 1.478796 -1.472289 15 1 0 -1.497367 1.681744 -0.770656 16 1 0 -0.526083 2.234098 -2.211094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074111 0.000000 3 H 1.072414 1.823006 0.000000 4 C 1.380005 2.125331 2.138782 0.000000 5 H 2.109426 3.061650 2.451623 1.077373 0.000000 6 C 2.403341 2.668390 3.374790 1.372355 2.104211 7 H 3.377559 3.728069 4.264133 2.134158 2.451348 8 H 2.671972 2.486479 3.731904 2.122692 3.059725 9 C 3.318819 3.561308 4.149421 2.822887 3.219231 10 H 3.562856 3.475736 4.484103 3.310323 3.956732 11 H 4.164632 4.494665 4.978718 3.383858 3.568678 12 C 2.808328 3.296883 3.351182 2.636161 2.817667 13 H 3.207010 3.945878 3.535940 2.817667 2.571359 14 C 2.269320 2.573352 2.622949 2.808328 3.207010 15 H 2.573351 2.409720 3.067186 3.296883 3.945878 16 H 2.622950 3.067188 2.524895 3.351181 3.535938 6 7 8 9 10 6 C 0.000000 7 H 1.072763 0.000000 8 H 1.074391 1.815776 0.000000 9 C 2.308407 2.681292 2.608544 0.000000 10 H 2.608545 3.114452 2.447657 1.074391 0.000000 11 H 2.681291 2.615874 3.114450 1.072763 1.815776 12 C 2.822887 3.383858 3.310323 1.372355 2.122692 13 H 3.219231 3.568677 3.956731 2.104211 3.059725 14 C 3.318820 4.164632 3.562858 2.403341 2.671972 15 H 3.561310 4.494667 3.475738 2.668391 2.486479 16 H 4.149421 4.978718 4.484104 3.374790 3.731904 11 12 13 14 15 11 H 0.000000 12 C 2.134159 0.000000 13 H 2.451349 1.077373 0.000000 14 C 3.377559 1.380005 2.109426 0.000000 15 H 3.728070 2.125331 3.061650 1.074111 0.000000 16 H 4.264133 2.138782 2.451623 1.072414 1.823006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134659 1.202655 0.196105 2 1 0 1.204858 1.242427 1.267181 3 1 0 1.262445 2.132457 -0.322750 4 6 0 1.318080 -0.001676 -0.452242 5 1 0 1.285680 -0.001687 -1.529128 6 6 0 1.154205 -1.200606 0.195114 7 1 0 1.307939 -2.131427 -0.315531 8 1 0 1.223830 -1.243980 1.266368 9 6 0 -1.154202 -1.200608 0.195115 10 1 0 -1.223827 -1.243980 1.266370 11 1 0 -1.307935 -2.131430 -0.315529 12 6 0 -1.318080 -0.001679 -0.452242 13 1 0 -1.285680 -0.001690 -1.529128 14 6 0 -1.134661 1.202653 0.196104 15 1 0 -1.204861 1.242427 1.267180 16 1 0 -1.262449 2.132454 -0.322752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045406 3.6401025 2.3575454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6234202379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724530. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593933207 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007660216 -0.006148263 -0.012624446 2 1 0.001402554 0.001116080 0.000450707 3 1 0.000817385 0.000165007 0.001038379 4 6 0.003037192 0.004665039 0.014101278 5 1 0.003399308 0.001949765 0.004895913 6 6 -0.001709433 -0.002194355 -0.006846449 7 1 -0.000456380 -0.000157551 -0.001628357 8 1 0.000066587 0.000186693 -0.000351851 9 6 0.007228496 0.001189691 0.000971679 10 1 0.000245294 0.000254342 -0.000195525 11 1 0.001577040 0.000612349 0.000150272 12 6 -0.014922683 -0.002134966 -0.001608517 13 1 -0.005424522 -0.001391165 -0.002822424 14 6 0.014379159 0.002196369 0.006653790 15 1 -0.000923260 0.000235442 -0.001583716 16 1 -0.001056520 -0.000544477 -0.000600734 ------------------------------------------------------------------- Cartesian Forces: Max 0.014922683 RMS 0.004949177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121494 RMS 0.002557795 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23290 0.00594 0.01528 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07114 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08861 Eigenvalues --- 0.08961 0.09104 0.14360 0.15132 0.15165 Eigenvalues --- 0.15787 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38501 0.39049 0.40579 Eigenvalues --- 0.41659 0.514081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R12 R3 1 0.58915 -0.55168 -0.17028 -0.17027 0.16832 R14 D16 D36 D19 D35 1 0.16832 -0.14527 0.14526 -0.14126 0.14126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00321 -0.00473 0.00237 -0.23290 2 R2 0.00432 -0.00504 0.00000 0.00594 3 R3 0.05439 0.16832 -0.01610 0.01528 4 R4 -0.57734 -0.55168 0.00000 0.01604 5 R5 0.00016 0.02178 0.00000 0.01977 6 R6 -0.05349 -0.17028 -0.00609 0.02300 7 R7 -0.00387 -0.00595 0.00000 0.03835 8 R8 -0.00280 -0.00214 0.00000 0.04981 9 R9 0.58098 0.58915 0.00118 0.05382 10 R10 -0.00280 -0.00214 0.00000 0.05814 11 R11 -0.00387 -0.00595 0.00000 0.06170 12 R12 -0.05349 -0.17027 -0.00518 0.06216 13 R13 0.00016 0.02178 -0.00042 0.06547 14 R14 0.05439 0.16832 -0.00139 0.06887 15 R15 0.00321 -0.00473 0.00000 0.07114 16 R16 0.00432 -0.00504 0.00000 0.07923 17 A1 -0.01701 -0.00602 -0.00024 0.07997 18 A2 -0.00963 -0.01990 0.00000 0.08015 19 A3 0.00323 0.02008 -0.00016 0.08059 20 A4 -0.02939 -0.02258 0.00000 0.08861 21 A5 0.04059 0.00407 0.00033 0.08961 22 A6 0.10797 0.10717 -0.00014 0.09104 23 A7 -0.00859 0.02899 0.00000 0.14360 24 A8 0.00035 -0.04672 0.00000 0.15132 25 A9 0.00875 0.01483 0.00118 0.15165 26 A10 0.03071 0.02379 -0.00550 0.15787 27 A11 0.00905 0.01813 0.00000 0.18398 28 A12 -0.11126 -0.09737 0.00497 0.31641 29 A13 0.01720 0.00542 -0.00031 0.34425 30 A14 -0.03873 -0.03028 0.00000 0.34437 31 A15 0.00083 0.00408 0.00000 0.34437 32 A16 0.00084 0.00408 -0.00012 0.34438 33 A17 -0.03873 -0.03028 0.00000 0.34441 34 A18 -0.11126 -0.09737 0.00000 0.34441 35 A19 0.01720 0.00542 -0.00021 0.34444 36 A20 0.00905 0.01813 -0.00036 0.34466 37 A21 0.03071 0.02379 0.00000 0.34598 38 A22 0.00875 0.01483 0.00000 0.38501 39 A23 0.00035 -0.04672 0.00483 0.39049 40 A24 -0.00859 0.02899 0.00000 0.40579 41 A25 0.10797 0.10717 0.00024 0.41659 42 A26 0.00323 0.02008 -0.01278 0.51408 43 A27 0.04059 0.00407 0.000001000.00000 44 A28 -0.00963 -0.01990 0.000001000.00000 45 A29 -0.02939 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00602 0.000001000.00000 47 D1 0.00634 0.01650 0.000001000.00000 48 D2 0.00300 0.02304 0.000001000.00000 49 D3 -0.16934 -0.13377 0.000001000.00000 50 D4 -0.17268 -0.12723 0.000001000.00000 51 D5 -0.05927 -0.06606 0.000001000.00000 52 D6 -0.06260 -0.05952 0.000001000.00000 53 D7 -0.00750 -0.00016 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01127 -0.00219 0.000001000.00000 56 D10 0.00378 0.00203 0.000001000.00000 57 D11 0.01127 0.00219 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00750 0.00016 0.000001000.00000 61 D15 -0.00378 -0.00203 0.000001000.00000 62 D16 -0.16705 -0.14527 0.000001000.00000 63 D17 0.00711 -0.00237 0.000001000.00000 64 D18 -0.05655 -0.05206 0.000001000.00000 65 D19 -0.16724 -0.14126 0.000001000.00000 66 D20 0.00692 0.00163 0.000001000.00000 67 D21 -0.05674 -0.04806 0.000001000.00000 68 D22 0.00698 -0.00488 0.000001000.00000 69 D23 -0.00514 -0.00684 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01212 0.00195 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.00514 0.00684 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01212 -0.00195 0.000001000.00000 76 D30 -0.00698 0.00488 0.000001000.00000 77 D31 0.05674 0.04806 0.000001000.00000 78 D32 0.05655 0.05206 0.000001000.00000 79 D33 -0.00692 -0.00164 0.000001000.00000 80 D34 -0.00711 0.00237 0.000001000.00000 81 D35 0.16723 0.14126 0.000001000.00000 82 D36 0.16704 0.14526 0.000001000.00000 83 D37 0.06261 0.05952 0.000001000.00000 84 D38 -0.00300 -0.02304 0.000001000.00000 85 D39 0.17268 0.12723 0.000001000.00000 86 D40 0.05927 0.06606 0.000001000.00000 87 D41 -0.00634 -0.01650 0.000001000.00000 88 D42 0.16934 0.13377 0.000001000.00000 RFO step: Lambda0=2.405373994D-05 Lambda=-1.17172930D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05810818 RMS(Int)= 0.00208337 Iteration 2 RMS(Cart)= 0.00298158 RMS(Int)= 0.00051862 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00051861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R2 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R3 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R4 4.28839 -0.00213 0.00000 -0.16755 -0.16754 4.12085 R5 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R6 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R7 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R8 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R9 4.36226 0.00060 0.00000 -0.18981 -0.18982 4.17244 R10 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R11 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R12 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R13 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R14 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 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 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 A2 2.08531 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A3 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A4 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A5 1.69024 0.00284 0.00000 0.03147 0.03153 1.72176 A6 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A7 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A8 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A11 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A12 1.69049 0.00313 0.00000 0.06024 0.05964 1.75013 A13 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A14 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A15 1.63565 -0.00481 0.00000 -0.05619 -0.05585 1.57979 A16 1.63565 -0.00481 0.00000 -0.05619 -0.05585 1.57979 A17 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A18 1.69049 0.00313 0.00000 0.06024 0.05964 1.75013 A19 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A20 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A21 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A22 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A23 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A24 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A26 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A27 1.69024 0.00284 0.00000 0.03147 0.03153 1.72177 A28 2.08532 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A29 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 D1 -3.09448 0.00196 0.00000 0.06339 0.06323 -3.03125 D2 0.37833 0.00444 0.00000 0.10134 0.10125 0.47957 D3 -0.32722 -0.00108 0.00000 -0.00235 -0.00209 -0.32931 D4 -3.13759 0.00140 0.00000 0.03559 0.03593 -3.10167 D5 1.46576 0.00441 0.00000 0.06938 0.06937 1.53513 D6 -1.34462 0.00689 0.00000 0.10732 0.10738 -1.23724 D7 -2.10176 0.00021 0.00000 0.00214 0.00289 -2.09887 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.04267 -0.00038 0.00000 -0.01101 -0.01164 2.03103 D10 2.13876 0.00059 0.00000 0.01315 0.01453 2.15328 D11 -2.04267 0.00038 0.00000 0.01101 0.01163 -2.03103 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10177 -0.00021 0.00000 -0.00214 -0.00289 2.09887 D15 -2.13875 -0.00059 0.00000 -0.01315 -0.01453 -2.15328 D16 -3.13170 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D17 -0.37839 -0.00333 0.00000 -0.07410 -0.07408 -0.45247 D18 1.33722 -0.00712 0.00000 -0.10479 -0.10487 1.23235 D19 0.34158 -0.00075 0.00000 -0.01534 -0.01544 0.32615 D20 3.09489 -0.00082 0.00000 -0.03580 -0.03568 3.05920 D21 -1.47269 -0.00462 0.00000 -0.06649 -0.06647 -1.53916 D22 -2.10635 0.00053 0.00000 0.00559 0.00658 -2.09977 D23 2.14474 0.00050 0.00000 0.01259 0.01353 2.15827 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.03210 0.00003 0.00000 -0.00700 -0.00695 2.02515 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.14474 -0.00050 0.00000 -0.01259 -0.01353 -2.15826 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02515 D30 2.10635 -0.00053 0.00000 -0.00559 -0.00658 2.09978 D31 1.47269 0.00462 0.00000 0.06649 0.06647 1.53916 D32 -1.33722 0.00712 0.00000 0.10479 0.10487 -1.23235 D33 -3.09489 0.00082 0.00000 0.03580 0.03568 -3.05920 D34 0.37839 0.00333 0.00000 0.07410 0.07408 0.45247 D35 -0.34158 0.00075 0.00000 0.01534 0.01544 -0.32615 D36 3.13170 0.00326 0.00000 0.05364 0.05383 -3.09766 D37 1.34461 -0.00689 0.00000 -0.10732 -0.10738 1.23723 D38 -0.37833 -0.00444 0.00000 -0.10134 -0.10125 -0.47957 D39 3.13759 -0.00140 0.00000 -0.03559 -0.03593 3.10167 D40 -1.46576 -0.00441 0.00000 -0.06938 -0.06937 -1.53513 D41 3.09448 -0.00196 0.00000 -0.06339 -0.06323 3.03125 D42 0.32722 0.00108 0.00000 0.00235 0.00209 0.32930 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.188104 0.001800 NO RMS Displacement 0.057931 0.001200 NO Predicted change in Energy=-6.586537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905339 2.085262 -0.067263 2 1 0 0.192766 2.326768 0.699102 3 1 0 1.295582 2.918254 -0.619158 4 6 0 1.625225 0.910473 0.026973 5 1 0 2.405225 0.742989 -0.697187 6 6 0 1.119541 -0.181559 0.690611 7 1 0 1.666442 -1.103660 0.725820 8 1 0 0.396332 -0.040782 1.471723 9 6 0 -0.478718 -0.786695 -0.707412 10 1 0 -1.215911 -0.651212 0.061470 11 1 0 -0.171350 -1.799488 -0.881723 12 6 0 -0.327931 0.170963 -1.681484 13 1 0 0.364929 -0.029514 -2.481866 14 6 0 -0.673159 1.487608 -1.448001 15 1 0 -1.437310 1.709585 -0.726753 16 1 0 -0.516483 2.232164 -2.204202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073964 0.000000 3 H 1.072731 1.817654 0.000000 4 C 1.381032 2.123579 2.134792 0.000000 5 H 2.109067 3.058260 2.443189 1.077432 0.000000 6 C 2.399736 2.674077 3.369766 1.374286 2.105648 7 H 3.373052 3.733666 4.257028 2.132326 2.445580 8 H 2.673505 2.498735 3.733139 2.121878 3.058451 9 C 3.251699 3.481784 4.108841 2.801121 3.264532 10 H 3.464760 3.355489 4.417231 3.242237 3.953730 11 H 4.112650 4.433687 4.947516 3.375989 3.624497 12 C 2.791273 3.253584 3.363322 2.698244 2.960776 13 H 3.254939 3.962355 3.609034 2.960777 2.818625 14 C 2.180661 2.462532 2.570927 2.791273 3.254939 15 H 2.462532 2.251916 2.990176 3.253584 3.962355 16 H 2.570928 2.990177 2.503330 3.363321 3.609033 6 7 8 9 10 6 C 0.000000 7 H 1.072665 0.000000 8 H 1.073772 1.816386 0.000000 9 C 2.207961 2.599295 2.463885 0.000000 10 H 2.463885 2.992328 2.227278 1.073772 0.000000 11 H 2.599294 2.538868 2.992327 1.072665 1.816386 12 C 2.801121 3.375989 3.242238 1.374286 2.121878 13 H 3.264532 3.624497 3.953730 2.105648 3.058451 14 C 3.251699 4.112651 3.464762 2.399736 2.673505 15 H 3.481786 4.433688 3.355492 2.674077 2.498735 16 H 4.108841 4.947516 4.417233 3.369766 3.733139 11 12 13 14 15 11 H 0.000000 12 C 2.132326 0.000000 13 H 2.445581 1.077432 0.000000 14 C 3.373052 1.381032 2.109067 0.000000 15 H 3.733667 2.123579 3.058260 1.073964 0.000000 16 H 4.257028 2.134792 2.443189 1.072731 1.817654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090329 1.200590 0.189445 2 1 0 1.125956 1.250296 1.261667 3 1 0 1.251662 2.127938 -0.325095 4 6 0 1.349122 -0.001579 -0.439096 5 1 0 1.409312 -0.000164 -1.514844 6 6 0 1.103982 -1.199107 0.188994 7 1 0 1.269437 -2.129050 -0.319377 8 1 0 1.113641 -1.248408 1.261590 9 6 0 -1.103978 -1.199110 0.188995 10 1 0 -1.113636 -1.248410 1.261591 11 1 0 -1.269431 -2.129054 -0.319375 12 6 0 -1.349122 -0.001583 -0.439096 13 1 0 -1.409313 -0.000169 -1.514844 14 6 0 -1.090333 1.200587 0.189444 15 1 0 -1.125960 1.250294 1.261666 16 1 0 -1.251668 2.127934 -0.325096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342137 3.7510442 2.3998387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0351718445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600099680 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005640954 -0.002378315 -0.009177517 2 1 0.002061493 0.001248164 0.001281303 3 1 0.000864148 0.000595949 0.001169557 4 6 0.001028340 0.001233468 0.008552876 5 1 0.001919644 0.001200291 0.003793419 6 6 0.000229201 -0.001408286 -0.004638180 7 1 0.000449583 0.000063824 0.000148966 8 1 0.002179976 0.000615421 0.001573680 9 6 0.004799417 0.000322077 -0.000640539 10 1 -0.001791254 -0.000888179 -0.001900017 11 1 -0.000183447 -0.000175850 -0.000404778 12 6 -0.008378776 -0.002328280 0.000324327 13 1 -0.004045583 -0.001058304 -0.001424441 14 6 0.009626819 0.003402394 0.004177461 15 1 -0.001768614 -0.000202014 -0.002068948 16 1 -0.001349992 -0.000242360 -0.000767170 ------------------------------------------------------------------- Cartesian Forces: Max 0.009626819 RMS 0.003280326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513891 RMS 0.001554260 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23209 0.00590 0.01501 0.01633 0.01994 Eigenvalues --- 0.02365 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06745 0.06827 Eigenvalues --- 0.07976 0.08118 0.08173 0.08205 0.08645 Eigenvalues --- 0.09327 0.09488 0.14952 0.14969 0.15190 Eigenvalues --- 0.15920 0.18810 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34598 0.38466 0.38979 0.40582 Eigenvalues --- 0.41614 0.511861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R12 R3 1 0.57858 -0.56751 -0.16942 -0.16942 0.16767 R14 D16 D36 D19 D35 1 0.16766 -0.14659 0.14658 -0.14116 0.14116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00319 -0.00473 0.00420 -0.23209 2 R2 0.00429 -0.00505 0.00000 0.00590 3 R3 0.05404 0.16767 0.00000 0.01501 4 R4 -0.57809 -0.56751 -0.00792 0.01633 5 R5 0.00014 0.02200 0.00000 0.01994 6 R6 -0.05328 -0.16942 -0.00343 0.02365 7 R7 -0.00389 -0.00601 0.00000 0.03969 8 R8 -0.00282 -0.00218 0.00000 0.05144 9 R9 0.58309 0.57858 0.00009 0.05177 10 R10 -0.00282 -0.00218 0.00000 0.06020 11 R11 -0.00389 -0.00601 0.00000 0.06263 12 R12 -0.05328 -0.16942 0.00026 0.06388 13 R13 0.00014 0.02200 0.00056 0.06510 14 R14 0.05404 0.16766 0.00000 0.06745 15 R15 0.00319 -0.00473 0.00083 0.06827 16 R16 0.00429 -0.00505 0.00000 0.07976 17 A1 -0.01831 -0.00839 0.00036 0.08118 18 A2 -0.01122 -0.02141 0.00000 0.08173 19 A3 0.00304 0.01731 0.00043 0.08205 20 A4 -0.03645 -0.02860 0.00000 0.08645 21 A5 0.04149 0.00697 0.00115 0.09327 22 A6 0.10788 0.11044 0.00099 0.09488 23 A7 -0.00778 0.02811 0.00000 0.14952 24 A8 0.00032 -0.04549 0.00025 0.14969 25 A9 0.00802 0.01349 0.00000 0.15190 26 A10 0.03552 0.02591 -0.00280 0.15920 27 A11 0.00810 0.01765 0.00000 0.18810 28 A12 -0.11130 -0.08933 0.00437 0.31457 29 A13 0.01674 0.00602 -0.00007 0.34425 30 A14 -0.03969 -0.03316 0.00000 0.34437 31 A15 0.00112 -0.00053 0.00000 0.34437 32 A16 0.00113 -0.00053 -0.00010 0.34438 33 A17 -0.03969 -0.03316 0.00000 0.34441 34 A18 -0.11130 -0.08933 0.00000 0.34441 35 A19 0.01674 0.00602 -0.00035 0.34445 36 A20 0.00810 0.01764 0.00019 0.34467 37 A21 0.03552 0.02591 0.00000 0.34598 38 A22 0.00802 0.01349 0.00000 0.38466 39 A23 0.00032 -0.04549 0.00535 0.38979 40 A24 -0.00778 0.02811 0.00000 0.40582 41 A25 0.10787 0.11044 0.00247 0.41614 42 A26 0.00304 0.01731 -0.00741 0.51186 43 A27 0.04149 0.00697 0.000001000.00000 44 A28 -0.01122 -0.02141 0.000001000.00000 45 A29 -0.03645 -0.02860 0.000001000.00000 46 A30 -0.01831 -0.00839 0.000001000.00000 47 D1 0.00628 0.02031 0.000001000.00000 48 D2 0.00294 0.02865 0.000001000.00000 49 D3 -0.16747 -0.13158 0.000001000.00000 50 D4 -0.17081 -0.12323 0.000001000.00000 51 D5 -0.05828 -0.05979 0.000001000.00000 52 D6 -0.06162 -0.05144 0.000001000.00000 53 D7 -0.00533 0.00134 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01341 -0.00453 0.000001000.00000 56 D10 0.00807 0.00587 0.000001000.00000 57 D11 0.01341 0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00533 -0.00134 0.000001000.00000 61 D15 -0.00807 -0.00587 0.000001000.00000 62 D16 -0.16578 -0.14659 0.000001000.00000 63 D17 0.00766 -0.00591 0.000001000.00000 64 D18 -0.05513 -0.05523 0.000001000.00000 65 D19 -0.16590 -0.14116 0.000001000.00000 66 D20 0.00754 -0.00048 0.000001000.00000 67 D21 -0.05525 -0.04980 0.000001000.00000 68 D22 0.00443 -0.00754 0.000001000.00000 69 D23 -0.00936 -0.01070 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01379 0.00316 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.00936 0.01070 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01379 -0.00316 0.000001000.00000 76 D30 -0.00443 0.00754 0.000001000.00000 77 D31 0.05525 0.04980 0.000001000.00000 78 D32 0.05512 0.05522 0.000001000.00000 79 D33 -0.00754 0.00048 0.000001000.00000 80 D34 -0.00767 0.00590 0.000001000.00000 81 D35 0.16590 0.14116 0.000001000.00000 82 D36 0.16577 0.14658 0.000001000.00000 83 D37 0.06162 0.05144 0.000001000.00000 84 D38 -0.00293 -0.02865 0.000001000.00000 85 D39 0.17081 0.12323 0.000001000.00000 86 D40 0.05828 0.05979 0.000001000.00000 87 D41 -0.00628 -0.02031 0.000001000.00000 88 D42 0.16747 0.13158 0.000001000.00000 RFO step: Lambda0=7.583935275D-05 Lambda=-3.87930972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800336 RMS(Int)= 0.00140362 Iteration 2 RMS(Cart)= 0.00187517 RMS(Int)= 0.00052612 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R2 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R3 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R4 4.12085 -0.00024 0.00000 -0.11278 -0.11274 4.00811 R5 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R6 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R7 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R8 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R9 4.17244 0.00451 0.00000 -0.15004 -0.15007 4.02237 R10 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R11 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R12 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R13 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R14 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 A1 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 A2 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A3 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A4 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A5 1.72176 0.00188 0.00000 0.03119 0.03136 1.75313 A6 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A7 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A8 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A10 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A11 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A12 1.75013 0.00094 0.00000 0.04732 0.04669 1.79682 A13 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A14 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A15 1.57979 -0.00071 0.00000 -0.00216 -0.00167 1.57813 A16 1.57979 -0.00071 0.00000 -0.00216 -0.00167 1.57813 A17 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A18 1.75013 0.00094 0.00000 0.04732 0.04669 1.79682 A19 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A20 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A21 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A22 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A23 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A26 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A27 1.72177 0.00188 0.00000 0.03119 0.03136 1.75313 A28 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A29 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A30 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 D1 -3.03125 0.00216 0.00000 0.09066 0.09027 -2.94098 D2 0.47957 0.00327 0.00000 0.11028 0.11000 0.58958 D3 -0.32931 -0.00101 0.00000 0.00326 0.00360 -0.32570 D4 -3.10167 0.00011 0.00000 0.02287 0.02334 -3.07833 D5 1.53513 0.00219 0.00000 0.06523 0.06523 1.60036 D6 -1.23724 0.00330 0.00000 0.08485 0.08497 -1.15227 D7 -2.09887 0.00030 0.00000 0.00259 0.00282 -2.09605 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03103 -0.00020 0.00000 -0.01136 -0.01178 2.01925 D10 2.15328 0.00050 0.00000 0.01395 0.01459 2.16788 D11 -2.03103 0.00020 0.00000 0.01135 0.01178 -2.01925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09887 -0.00030 0.00000 -0.00260 -0.00282 2.09606 D15 -2.15328 -0.00050 0.00000 -0.01395 -0.01460 -2.16788 D16 3.09766 -0.00101 0.00000 -0.01683 -0.01731 3.08034 D17 -0.45247 -0.00329 0.00000 -0.10331 -0.10300 -0.55547 D18 1.23235 -0.00368 0.00000 -0.08101 -0.08124 1.15111 D19 0.32615 0.00006 0.00000 0.00291 0.00256 0.32870 D20 3.05920 -0.00221 0.00000 -0.08357 -0.08314 2.97607 D21 -1.53916 -0.00261 0.00000 -0.06126 -0.06137 -1.60053 D22 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D23 2.15827 0.00047 0.00000 0.01605 0.01684 2.17510 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.02515 0.00007 0.00000 -0.00763 -0.00814 2.01700 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.15826 -0.00047 0.00000 -0.01605 -0.01684 -2.17510 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.02515 -0.00007 0.00000 0.00763 0.00814 -2.01700 D30 2.09978 -0.00054 0.00000 -0.00842 -0.00870 2.09108 D31 1.53916 0.00261 0.00000 0.06127 0.06137 1.60053 D32 -1.23235 0.00368 0.00000 0.08101 0.08124 -1.15111 D33 -3.05920 0.00221 0.00000 0.08357 0.08314 -2.97607 D34 0.45247 0.00329 0.00000 0.10332 0.10301 0.55547 D35 -0.32615 -0.00006 0.00000 -0.00291 -0.00256 -0.32870 D36 -3.09766 0.00101 0.00000 0.01683 0.01731 -3.08034 D37 1.23723 -0.00330 0.00000 -0.08484 -0.08497 1.15227 D38 -0.47957 -0.00327 0.00000 -0.11028 -0.11000 -0.58958 D39 3.10167 -0.00011 0.00000 -0.02287 -0.02334 3.07832 D40 -1.53513 -0.00219 0.00000 -0.06523 -0.06523 -1.60036 D41 3.03125 -0.00216 0.00000 -0.09066 -0.09027 2.94098 D42 0.32930 0.00101 0.00000 -0.00326 -0.00360 0.32570 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.171421 0.001800 NO RMS Displacement 0.037880 0.001200 NO Predicted change in Energy=-2.219390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888060 2.076823 -0.090969 2 1 0 0.177963 2.330340 0.673717 3 1 0 1.300658 2.916065 -0.618459 4 6 0 1.633286 0.919771 0.052393 5 1 0 2.466056 0.776642 -0.615978 6 6 0 1.095961 -0.196364 0.661265 7 1 0 1.662032 -1.106546 0.717528 8 1 0 0.372729 -0.062661 1.442633 9 6 0 -0.444813 -0.779735 -0.686474 10 1 0 -1.179431 -0.650343 0.084934 11 1 0 -0.162391 -1.797314 -0.878323 12 6 0 -0.355309 0.166845 -1.687062 13 1 0 0.274217 -0.053237 -2.533214 14 6 0 -0.647251 1.495520 -1.433931 15 1 0 -1.414748 1.727304 -0.719453 16 1 0 -0.516500 2.228048 -2.207957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073897 0.000000 3 H 1.073690 1.809209 0.000000 4 C 1.383720 2.119837 2.132105 0.000000 5 H 2.110966 3.051665 2.436245 1.077364 0.000000 6 C 2.403426 2.688328 3.371470 1.380290 2.110746 7 H 3.374395 3.743871 4.254040 2.132884 2.443582 8 H 2.682330 2.521035 3.739247 2.118241 3.053576 9 C 3.207975 3.451164 4.087815 2.784375 3.301581 10 H 3.426792 3.327710 4.400554 3.221443 3.977077 11 H 4.090515 4.422917 4.942063 3.387218 3.688199 12 C 2.782354 3.246285 3.382654 2.747201 3.078827 13 H 3.298260 3.996888 3.679215 3.078828 3.027978 14 C 2.121000 2.412485 2.545053 2.782354 3.298259 15 H 2.412485 2.200296 2.965937 3.246285 3.996887 16 H 2.545053 2.965937 2.510365 3.382654 3.679214 6 7 8 9 10 6 C 0.000000 7 H 1.073329 0.000000 8 H 1.073069 1.810463 0.000000 9 C 2.128546 2.552807 2.390746 0.000000 10 H 2.390745 2.946559 2.144275 1.073069 0.000000 11 H 2.552807 2.520402 2.946559 1.073329 1.810463 12 C 2.784375 3.387218 3.221444 1.380290 2.118241 13 H 3.301582 3.688200 3.977078 2.110747 3.053576 14 C 3.207975 4.090515 3.426792 2.403426 2.682330 15 H 3.451165 4.422918 3.327712 2.688328 2.521035 16 H 4.087816 4.942063 4.400555 3.371470 3.739247 11 12 13 14 15 11 H 0.000000 12 C 2.132884 0.000000 13 H 2.443582 1.077364 0.000000 14 C 3.374395 1.383720 2.110966 0.000000 15 H 3.743871 2.119837 3.051665 1.073897 0.000000 16 H 4.254040 2.132105 2.436245 1.073690 1.809209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060499 1.201918 0.182573 2 1 0 1.100147 1.263618 1.253962 3 1 0 1.255181 2.125505 -0.329184 4 6 0 1.373600 -0.001146 -0.425116 5 1 0 1.513989 0.001085 -1.493291 6 6 0 1.064274 -1.201505 0.182055 7 1 0 1.260203 -2.128526 -0.322205 8 1 0 1.072139 -1.257261 1.253646 9 6 0 -1.064272 -1.201507 0.182055 10 1 0 -1.072136 -1.257263 1.253646 11 1 0 -1.260199 -2.128528 -0.322205 12 6 0 -1.373601 -0.001149 -0.425116 13 1 0 -1.513990 0.001082 -1.493291 14 6 0 -1.060501 1.201916 0.182573 15 1 0 -1.100149 1.263617 1.253962 16 1 0 -1.255184 2.125503 -0.329185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469603 3.8171083 2.4160867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6692956228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602329697 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346494 -0.000400841 -0.002802488 2 1 0.000433711 0.000537614 0.000648911 3 1 0.000526156 0.000185284 0.000440958 4 6 -0.000558541 -0.000175642 0.003451750 5 1 0.000211726 0.000262663 0.001873718 6 6 0.002965652 0.001045708 -0.001113783 7 1 0.000522408 0.000068965 0.000087977 8 1 0.001526500 0.000475804 0.002032401 9 6 0.000463813 0.000098435 -0.003302125 10 1 -0.002125031 -0.000906750 -0.001161646 11 1 -0.000133069 -0.000179213 -0.000485384 12 6 -0.003067566 -0.001125605 0.001257045 13 1 -0.001831932 -0.000511131 0.000086115 14 6 0.002744563 0.000769520 -0.000098691 15 1 -0.000828931 0.000059543 -0.000455540 16 1 -0.000502965 -0.000204353 -0.000459219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451750 RMS 0.001346632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717621 RMS 0.000975286 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23143 0.00588 0.01416 0.01662 0.02001 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06909 Eigenvalues --- 0.07881 0.08177 0.08230 0.08265 0.08660 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15837 Eigenvalues --- 0.16055 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38453 0.38825 0.40623 Eigenvalues --- 0.41539 0.508991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R12 R3 1 0.58102 -0.56913 0.16804 0.16804 -0.16752 R14 D16 D36 D19 D35 1 -0.16752 0.14563 -0.14563 0.13940 -0.13940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00305 0.00475 -0.00329 -0.23143 2 R2 0.00413 0.00496 0.00000 0.00588 3 R3 0.05339 -0.16752 0.00000 0.01416 4 R4 -0.58133 0.58102 -0.00183 0.01662 5 R5 0.00003 -0.02218 0.00000 0.02001 6 R6 -0.05324 0.16804 0.00062 0.02377 7 R7 -0.00405 0.00597 0.00000 0.04093 8 R8 -0.00297 0.00230 0.00072 0.04941 9 R9 0.58276 -0.56913 0.00000 0.05234 10 R10 -0.00297 0.00230 -0.00145 0.06211 11 R11 -0.00405 0.00597 0.00000 0.06247 12 R12 -0.05324 0.16804 0.00000 0.06400 13 R13 0.00003 -0.02218 -0.00111 0.06475 14 R14 0.05339 -0.16752 0.00000 0.06572 15 R15 0.00305 0.00475 0.00230 0.06909 16 R16 0.00413 0.00496 0.00000 0.07881 17 A1 -0.02104 0.01245 0.00049 0.08177 18 A2 -0.01495 0.02542 0.00105 0.08230 19 A3 0.00167 -0.01703 0.00000 0.08265 20 A4 -0.04325 0.03495 0.00000 0.08660 21 A5 0.04230 -0.01040 0.00169 0.09646 22 A6 0.10926 -0.11324 0.00047 0.09852 23 A7 -0.00705 -0.02764 0.00000 0.14858 24 A8 0.00001 0.04439 -0.00007 0.14858 25 A9 0.00717 -0.01226 0.00000 0.15837 26 A10 0.04259 -0.02970 -0.00107 0.16055 27 A11 0.01202 -0.01980 0.00000 0.19133 28 A12 -0.11005 0.08304 0.00286 0.31232 29 A13 0.01942 -0.00819 0.00070 0.34426 30 A14 -0.04129 0.03370 0.00000 0.34437 31 A15 -0.00081 0.00179 0.00000 0.34437 32 A16 -0.00081 0.00179 0.00027 0.34439 33 A17 -0.04128 0.03370 0.00000 0.34441 34 A18 -0.11005 0.08305 0.00000 0.34441 35 A19 0.01942 -0.00819 0.00050 0.34446 36 A20 0.01202 -0.01980 0.00028 0.34467 37 A21 0.04259 -0.02970 0.00000 0.34598 38 A22 0.00717 -0.01226 0.00000 0.38453 39 A23 0.00001 0.04439 0.00308 0.38825 40 A24 -0.00705 -0.02764 0.00000 0.40623 41 A25 0.10925 -0.11323 0.00160 0.41539 42 A26 0.00167 -0.01703 -0.00577 0.50899 43 A27 0.04230 -0.01040 0.000001000.00000 44 A28 -0.01495 0.02542 0.000001000.00000 45 A29 -0.04325 0.03495 0.000001000.00000 46 A30 -0.02104 0.01245 0.000001000.00000 47 D1 0.00626 -0.02637 0.000001000.00000 48 D2 0.00434 -0.03586 0.000001000.00000 49 D3 -0.16463 0.12867 0.000001000.00000 50 D4 -0.16655 0.11918 0.000001000.00000 51 D5 -0.05579 0.05282 0.000001000.00000 52 D6 -0.05771 0.04333 0.000001000.00000 53 D7 -0.00428 -0.00146 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01572 0.00762 0.000001000.00000 56 D10 0.01144 -0.00909 0.000001000.00000 57 D11 0.01572 -0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00428 0.00146 0.000001000.00000 61 D15 -0.01144 0.00909 0.000001000.00000 62 D16 -0.16577 0.14563 0.000001000.00000 63 D17 0.00589 0.01371 0.000001000.00000 64 D18 -0.05607 0.05856 0.000001000.00000 65 D19 -0.16462 0.13940 0.000001000.00000 66 D20 0.00704 0.00747 0.000001000.00000 67 D21 -0.05492 0.05232 0.000001000.00000 68 D22 0.00320 0.00839 0.000001000.00000 69 D23 -0.01247 0.01311 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01567 -0.00473 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01247 -0.01311 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01567 0.00473 0.000001000.00000 76 D30 -0.00320 -0.00839 0.000001000.00000 77 D31 0.05492 -0.05232 0.000001000.00000 78 D32 0.05606 -0.05855 0.000001000.00000 79 D33 -0.00704 -0.00747 0.000001000.00000 80 D34 -0.00589 -0.01371 0.000001000.00000 81 D35 0.16462 -0.13940 0.000001000.00000 82 D36 0.16576 -0.14563 0.000001000.00000 83 D37 0.05771 -0.04333 0.000001000.00000 84 D38 -0.00434 0.03586 0.000001000.00000 85 D39 0.16655 -0.11918 0.000001000.00000 86 D40 0.05579 -0.05282 0.000001000.00000 87 D41 -0.00626 0.02637 0.000001000.00000 88 D42 0.16463 -0.12867 0.000001000.00000 RFO step: Lambda0=4.682019445D-05 Lambda=-5.30081557D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01043520 RMS(Int)= 0.00014912 Iteration 2 RMS(Cart)= 0.00012383 RMS(Int)= 0.00010014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R2 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R3 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R4 4.00811 0.00158 0.00000 0.00033 0.00035 4.00846 R5 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R6 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R7 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R8 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R9 4.02237 0.00572 0.00000 -0.02019 -0.02020 4.00217 R10 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R11 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R12 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R13 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R14 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 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 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 A2 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A3 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A4 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A5 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A6 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A7 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A8 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A9 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A11 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A12 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A13 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A14 1.75437 0.00101 0.00000 0.01056 0.01064 1.76501 A15 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A16 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A17 1.75437 0.00101 0.00000 0.01056 0.01065 1.76501 A18 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A19 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A20 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A21 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A22 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A23 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A24 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A25 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A26 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A27 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A28 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A29 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A30 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 D1 -2.94098 0.00061 0.00000 0.02480 0.02477 -2.91621 D2 0.58958 0.00103 0.00000 0.02805 0.02805 0.61762 D3 -0.32570 -0.00047 0.00000 0.00490 0.00492 -0.32078 D4 -3.07833 -0.00006 0.00000 0.00816 0.00819 -3.07014 D5 1.60036 0.00049 0.00000 0.01294 0.01294 1.61329 D6 -1.15227 0.00091 0.00000 0.01620 0.01621 -1.13606 D7 -2.09605 0.00002 0.00000 -0.00218 -0.00219 -2.09824 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D10 2.16788 0.00002 0.00000 -0.00025 -0.00026 2.16762 D11 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09606 -0.00002 0.00000 0.00218 0.00219 2.09824 D15 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16762 D16 3.08034 -0.00031 0.00000 0.00166 0.00155 3.08189 D17 -0.55547 -0.00204 0.00000 -0.04633 -0.04624 -0.60171 D18 1.15111 -0.00124 0.00000 -0.01431 -0.01434 1.13677 D19 0.32870 0.00004 0.00000 0.00453 0.00443 0.33313 D20 2.97607 -0.00169 0.00000 -0.04347 -0.04336 2.93271 D21 -1.60053 -0.00089 0.00000 -0.01145 -0.01146 -1.61200 D22 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D23 2.17510 -0.00003 0.00000 -0.00072 -0.00079 2.17431 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.01700 0.00017 0.00000 -0.00092 -0.00089 2.01612 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.17510 0.00003 0.00000 0.00072 0.00079 -2.17431 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.01700 -0.00017 0.00000 0.00091 0.00089 -2.01612 D30 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09276 D31 1.60053 0.00089 0.00000 0.01145 0.01146 1.61200 D32 -1.15111 0.00124 0.00000 0.01431 0.01434 -1.13677 D33 -2.97607 0.00169 0.00000 0.04347 0.04336 -2.93271 D34 0.55547 0.00204 0.00000 0.04634 0.04624 0.60171 D35 -0.32870 -0.00004 0.00000 -0.00453 -0.00443 -0.33313 D36 -3.08034 0.00031 0.00000 -0.00166 -0.00155 -3.08189 D37 1.15227 -0.00091 0.00000 -0.01619 -0.01621 1.13606 D38 -0.58958 -0.00103 0.00000 -0.02805 -0.02804 -0.61762 D39 3.07832 0.00006 0.00000 -0.00815 -0.00819 3.07014 D40 -1.60036 -0.00049 0.00000 -0.01294 -0.01294 -1.61330 D41 2.94098 -0.00061 0.00000 -0.02480 -0.02477 2.91621 D42 0.32570 0.00047 0.00000 -0.00490 -0.00492 0.32078 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.038824 0.001800 NO RMS Displacement 0.010458 0.001200 NO Predicted change in Energy=-2.442606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888648 2.077511 -0.091793 2 1 0 0.183865 2.339327 0.676034 3 1 0 1.307637 2.915192 -0.617607 4 6 0 1.635332 0.923017 0.060135 5 1 0 2.477068 0.783446 -0.597086 6 6 0 1.092654 -0.199255 0.657855 7 1 0 1.669189 -1.103293 0.717389 8 1 0 0.388643 -0.064345 1.457696 9 6 0 -0.440381 -0.779697 -0.683116 10 1 0 -1.193334 -0.663317 0.073915 11 1 0 -0.163897 -1.797341 -0.886041 12 6 0 -0.363791 0.166104 -1.688530 13 1 0 0.253672 -0.058381 -2.541926 14 6 0 -0.646797 1.496157 -1.434871 15 1 0 -1.420721 1.731794 -0.727522 16 1 0 -0.517269 2.224241 -2.213882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074628 0.000000 3 H 1.074124 1.807759 0.000000 4 C 1.383284 2.119440 2.129666 0.000000 5 H 2.110214 3.049652 2.431528 1.077004 0.000000 6 C 2.405671 2.696410 3.372359 1.382484 2.111204 7 H 3.373653 3.749604 4.249842 2.130507 2.437273 8 H 2.690440 2.535856 3.745541 2.117143 3.049984 9 C 3.206184 3.459087 4.088039 2.785721 3.310941 10 H 3.445903 3.357841 4.420270 3.243147 4.001903 11 H 4.093062 4.435430 4.944232 3.396001 3.703870 12 C 2.787767 3.257911 3.390875 2.761746 3.105293 13 H 3.311854 4.013619 3.695399 3.105293 3.071574 14 C 2.121184 2.420094 2.549783 2.787767 3.311853 15 H 2.420094 2.216700 2.975978 3.257911 4.013619 16 H 2.549783 2.975978 2.521069 3.390875 3.695399 6 7 8 9 10 6 C 0.000000 7 H 1.073882 0.000000 8 H 1.074048 1.807559 0.000000 9 C 2.117856 2.552727 2.404597 0.000000 10 H 2.404597 2.966763 2.185468 1.074048 0.000000 11 H 2.552727 2.532370 2.966763 1.073882 1.807559 12 C 2.785721 3.396001 3.243147 1.382485 2.117143 13 H 3.310942 3.703872 4.001904 2.111204 3.049984 14 C 3.206184 4.093062 3.445903 2.405671 2.690440 15 H 3.459086 4.435429 3.357840 2.696410 2.535856 16 H 4.088039 4.944233 4.420270 3.372358 3.745541 11 12 13 14 15 11 H 0.000000 12 C 2.130507 0.000000 13 H 2.437273 1.077004 0.000000 14 C 3.373653 1.383284 2.110214 0.000000 15 H 3.749604 2.119440 3.049652 1.074628 0.000000 16 H 4.249842 2.129666 2.431528 1.074124 1.807759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060592 1.202757 0.181223 2 1 0 1.108350 1.270701 1.252637 3 1 0 1.260534 2.123883 -0.333841 4 6 0 1.380873 -0.000587 -0.421155 5 1 0 1.535786 0.000942 -1.486959 6 6 0 1.058928 -1.202914 0.180530 7 1 0 1.266185 -2.125950 -0.327672 8 1 0 1.092735 -1.265107 1.252243 9 6 0 -1.058928 -1.202914 0.180530 10 1 0 -1.092733 -1.265108 1.252243 11 1 0 -1.266184 -2.125951 -0.327673 12 6 0 -1.380873 -0.000587 -0.421155 13 1 0 -1.535787 0.000941 -1.486959 14 6 0 -1.060592 1.202756 0.181224 15 1 0 -1.108350 1.270700 1.252638 16 1 0 -1.260535 2.123883 -0.333840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458947 3.8059727 2.4080186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4551104021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602612776 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002021118 0.000281701 -0.000118118 2 1 -0.000504253 -0.000191954 -0.000478103 3 1 0.000172908 0.000007470 0.000162071 4 6 -0.001437545 0.000674108 0.001111130 5 1 -0.000064041 0.000092339 0.000961769 6 6 0.002232750 0.000297470 0.000424649 7 1 0.000097134 -0.000108592 -0.000272077 8 1 0.000064418 -0.000074756 0.000467592 9 6 -0.000614377 -0.000780510 -0.002065746 10 1 -0.000402059 -0.000251376 0.000059557 11 1 0.000287823 -0.000036391 -0.000105280 12 6 -0.001217040 0.000757590 0.001304013 13 1 -0.000915174 -0.000229937 0.000217278 14 6 -0.000100440 -0.000521544 -0.001973868 15 1 0.000538601 0.000202891 0.000434102 16 1 -0.000159821 -0.000118509 -0.000128969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232750 RMS 0.000791227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213906 RMS 0.000538834 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23084 0.00587 0.01400 0.01433 0.02002 Eigenvalues --- 0.02406 0.04141 0.04849 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07145 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14845 0.14848 0.15940 Eigenvalues --- 0.16084 0.19188 0.31016 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34469 0.34598 0.38464 0.38633 0.40647 Eigenvalues --- 0.41534 0.504501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R6 1 0.58545 -0.56521 -0.16788 -0.16788 0.16770 R12 D16 D36 D19 D35 1 0.16770 0.14403 -0.14402 0.13774 -0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00296 0.00463 -0.00036 -0.23084 2 R2 0.00404 0.00489 0.00000 0.00587 3 R3 0.05311 -0.16788 0.00000 0.01400 4 R4 -0.58336 0.58545 0.00082 0.01433 5 R5 -0.00004 -0.02264 0.00000 0.02002 6 R6 -0.05329 0.16770 -0.00013 0.02406 7 R7 -0.00414 0.00605 0.00000 0.04141 8 R8 -0.00306 0.00257 0.00076 0.04849 9 R9 0.58158 -0.56521 0.00000 0.05296 10 R10 -0.00306 0.00257 -0.00013 0.06146 11 R11 -0.00414 0.00605 0.00000 0.06224 12 R12 -0.05329 0.16770 0.00000 0.06452 13 R13 -0.00004 -0.02264 -0.00032 0.06504 14 R14 0.05311 -0.16788 0.00000 0.06627 15 R15 0.00296 0.00463 0.00035 0.07145 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 -0.02182 0.01380 0.00014 0.08176 18 A2 -0.01609 0.02702 0.00000 0.08253 19 A3 0.00053 -0.01879 -0.00058 0.08301 20 A4 -0.04443 0.03629 0.00000 0.08633 21 A5 0.04267 -0.01093 0.00007 0.09733 22 A6 0.11029 -0.11404 -0.00032 0.09948 23 A7 -0.00691 -0.02842 -0.00004 0.14845 24 A8 -0.00019 0.04597 0.00000 0.14848 25 A9 0.00690 -0.01291 0.00000 0.15940 26 A10 0.04496 -0.03087 -0.00021 0.16084 27 A11 0.01523 -0.02125 0.00000 0.19188 28 A12 -0.10914 0.08164 0.00226 0.31016 29 A13 0.02147 -0.00934 0.00044 0.34419 30 A14 -0.04240 0.03385 0.00000 0.34437 31 A15 -0.00185 -0.00022 0.00000 0.34437 32 A16 -0.00185 -0.00023 -0.00014 0.34438 33 A17 -0.04240 0.03385 0.00000 0.34441 34 A18 -0.10915 0.08164 0.00000 0.34441 35 A19 0.02147 -0.00934 -0.00001 0.34446 36 A20 0.01523 -0.02125 -0.00013 0.34469 37 A21 0.04496 -0.03087 0.00000 0.34598 38 A22 0.00690 -0.01291 0.00000 0.38464 39 A23 -0.00018 0.04597 -0.00229 0.38633 40 A24 -0.00691 -0.02842 0.00000 0.40647 41 A25 0.11029 -0.11403 0.00001 0.41534 42 A26 0.00053 -0.01879 -0.00358 0.50450 43 A27 0.04268 -0.01093 0.000001000.00000 44 A28 -0.01609 0.02702 0.000001000.00000 45 A29 -0.04443 0.03629 0.000001000.00000 46 A30 -0.02182 0.01380 0.000001000.00000 47 D1 0.00672 -0.02986 0.000001000.00000 48 D2 0.00578 -0.03947 0.000001000.00000 49 D3 -0.16358 0.12765 0.000001000.00000 50 D4 -0.16453 0.11804 0.000001000.00000 51 D5 -0.05443 0.05150 0.000001000.00000 52 D6 -0.05537 0.04189 0.000001000.00000 53 D7 -0.00430 -0.00090 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01631 0.00830 0.000001000.00000 56 D10 0.01201 -0.00920 0.000001000.00000 57 D11 0.01631 -0.00830 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00430 0.00091 0.000001000.00000 61 D15 -0.01201 0.00920 0.000001000.00000 62 D16 -0.16619 0.14403 0.000001000.00000 63 D17 0.00411 0.01786 0.000001000.00000 64 D18 -0.05754 0.05876 0.000001000.00000 65 D19 -0.16413 0.13774 0.000001000.00000 66 D20 0.00616 0.01157 0.000001000.00000 67 D21 -0.05549 0.05248 0.000001000.00000 68 D22 0.00366 0.00802 0.000001000.00000 69 D23 -0.01250 0.01331 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01616 -0.00529 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01250 -0.01331 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01616 0.00529 0.000001000.00000 76 D30 -0.00366 -0.00802 0.000001000.00000 77 D31 0.05549 -0.05247 0.000001000.00000 78 D32 0.05754 -0.05876 0.000001000.00000 79 D33 -0.00616 -0.01157 0.000001000.00000 80 D34 -0.00411 -0.01786 0.000001000.00000 81 D35 0.16413 -0.13774 0.000001000.00000 82 D36 0.16618 -0.14402 0.000001000.00000 83 D37 0.05538 -0.04189 0.000001000.00000 84 D38 -0.00578 0.03947 0.000001000.00000 85 D39 0.16453 -0.11805 0.000001000.00000 86 D40 0.05443 -0.05150 0.000001000.00000 87 D41 -0.00672 0.02986 0.000001000.00000 88 D42 0.16358 -0.12765 0.000001000.00000 RFO step: Lambda0=5.693239494D-07 Lambda=-1.24146815D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750835 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R2 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R3 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R4 4.00846 0.00135 0.00000 -0.00468 -0.00467 4.00379 R5 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R6 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R7 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R8 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R9 4.00217 0.00221 0.00000 -0.01210 -0.01211 3.99006 R10 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R11 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R12 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R13 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R14 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 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 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 A2 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A3 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A4 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A5 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A6 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A7 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A8 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A9 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A10 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A11 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A12 1.80583 -0.00013 0.00000 0.00454 0.00450 1.81033 A13 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A14 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A15 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A16 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A17 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A18 1.80583 -0.00013 0.00000 0.00453 0.00450 1.81033 A19 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A20 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A21 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A22 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A23 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A26 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A27 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A28 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A29 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A30 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 D1 -2.91621 -0.00034 0.00000 0.00323 0.00322 -2.91299 D2 0.61762 -0.00014 0.00000 0.00280 0.00280 0.62042 D3 -0.32078 -0.00006 0.00000 0.00443 0.00443 -0.31635 D4 -3.07014 0.00014 0.00000 0.00400 0.00401 -3.06613 D5 1.61329 0.00057 0.00000 0.01159 0.01159 1.62489 D6 -1.13606 0.00077 0.00000 0.01116 0.01117 -1.12489 D7 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09729 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01732 -0.00006 0.00000 -0.00178 -0.00179 2.01553 D10 2.16762 0.00009 0.00000 0.00273 0.00274 2.17037 D11 -2.01732 0.00006 0.00000 0.00178 0.00179 -2.01553 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09729 D15 -2.16762 -0.00009 0.00000 -0.00273 -0.00275 -2.17037 D16 3.08189 -0.00047 0.00000 -0.00788 -0.00790 3.07399 D17 -0.60171 -0.00051 0.00000 -0.01982 -0.01982 -0.62153 D18 1.13677 -0.00087 0.00000 -0.01054 -0.01056 1.12621 D19 0.33313 -0.00031 0.00000 -0.00884 -0.00885 0.32428 D20 2.93271 -0.00035 0.00000 -0.02077 -0.02076 2.91195 D21 -1.61200 -0.00071 0.00000 -0.01150 -0.01150 -1.62350 D22 -2.09276 -0.00002 0.00000 -0.00346 -0.00347 -2.09623 D23 2.17431 -0.00001 0.00000 -0.00226 -0.00227 2.17204 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.01612 -0.00001 0.00000 -0.00119 -0.00120 2.01492 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.17431 0.00001 0.00000 0.00226 0.00227 -2.17205 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.01612 0.00001 0.00000 0.00119 0.00120 -2.01492 D30 2.09276 0.00002 0.00000 0.00346 0.00347 2.09622 D31 1.61200 0.00071 0.00000 0.01150 0.01150 1.62350 D32 -1.13677 0.00087 0.00000 0.01054 0.01056 -1.12621 D33 -2.93271 0.00035 0.00000 0.02077 0.02076 -2.91195 D34 0.60171 0.00051 0.00000 0.01982 0.01982 0.62153 D35 -0.33313 0.00031 0.00000 0.00884 0.00885 -0.32428 D36 -3.08189 0.00047 0.00000 0.00788 0.00790 -3.07399 D37 1.13606 -0.00077 0.00000 -0.01116 -0.01117 1.12489 D38 -0.61762 0.00014 0.00000 -0.00280 -0.00280 -0.62042 D39 3.07014 -0.00014 0.00000 -0.00400 -0.00401 3.06613 D40 -1.61330 -0.00057 0.00000 -0.01159 -0.01159 -1.62489 D41 2.91621 0.00034 0.00000 -0.00323 -0.00322 2.91299 D42 0.32078 0.00006 0.00000 -0.00443 -0.00443 0.31635 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.030164 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-6.216194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888784 2.079369 -0.094705 2 1 0 0.176546 2.343147 0.665532 3 1 0 1.312476 2.915917 -0.618747 4 6 0 1.633884 0.925326 0.065715 5 1 0 2.483032 0.787461 -0.581722 6 6 0 1.090316 -0.201628 0.656495 7 1 0 1.671612 -1.103322 0.711665 8 1 0 0.391076 -0.072896 1.462492 9 6 0 -0.438081 -0.780314 -0.680419 10 1 0 -1.194455 -0.673215 0.075602 11 1 0 -0.158754 -1.796340 -0.889387 12 6 0 -0.369753 0.166705 -1.686898 13 1 0 0.237710 -0.062667 -2.545742 14 6 0 -0.644872 1.498693 -1.436218 15 1 0 -1.412259 1.741589 -0.724219 16 1 0 -0.516746 2.223333 -2.218795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.074219 1.807699 0.000000 4 C 1.383012 2.119865 2.129376 0.000000 5 H 2.108990 3.048882 2.429381 1.076678 0.000000 6 C 2.409952 2.703875 3.375601 1.383660 2.109772 7 H 3.375289 3.757060 4.248912 2.129340 2.430291 8 H 2.702744 2.553122 3.756799 2.119435 3.048821 9 C 3.206465 3.456206 4.090278 2.785491 3.316709 10 H 3.456242 3.365427 4.432684 3.248835 4.011180 11 H 4.092674 4.434586 4.944000 3.396063 3.708062 12 C 2.788777 3.251042 3.395440 2.767982 3.121720 13 H 3.319608 4.012974 3.706804 3.121721 3.101864 14 C 2.118712 2.409394 2.551077 2.788777 3.319608 15 H 2.409394 2.194899 2.968898 3.251041 4.012974 16 H 2.551077 2.968897 2.527030 3.395440 3.706805 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.074774 1.807012 0.000000 9 C 2.111448 2.548143 2.404165 0.000000 10 H 2.404165 2.967138 2.190378 1.074774 0.000000 11 H 2.548143 2.528613 2.967139 1.074244 1.807012 12 C 2.785492 3.396063 3.248835 1.383660 2.119435 13 H 3.316710 3.708064 4.011180 2.109772 3.048821 14 C 3.206465 4.092674 3.456241 2.409952 2.702744 15 H 3.456204 4.434585 3.365425 2.703874 2.553122 16 H 4.090278 4.944000 4.432684 3.375601 3.756799 11 12 13 14 15 11 H 0.000000 12 C 2.129340 0.000000 13 H 2.430291 1.076678 0.000000 14 C 3.375289 1.383012 2.108990 0.000000 15 H 3.757060 2.119865 3.048882 1.074627 0.000000 16 H 4.248912 2.129376 2.429382 1.074219 1.807699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059356 1.204943 0.179397 2 1 0 1.097450 1.277017 1.250928 3 1 0 1.263515 2.124395 -0.337200 4 6 0 1.383991 -0.000085 -0.416626 5 1 0 1.550932 0.000096 -1.480283 6 6 0 1.055724 -1.205006 0.179126 7 1 0 1.264306 -2.124516 -0.335650 8 1 0 1.095189 -1.276104 1.250820 9 6 0 -1.055724 -1.205006 0.179125 10 1 0 -1.095189 -1.276105 1.250819 11 1 0 -1.264307 -2.124516 -0.335652 12 6 0 -1.383991 -0.000084 -0.416626 13 1 0 -1.550932 0.000098 -1.480282 14 6 0 -1.059356 1.204943 0.179398 15 1 0 -1.097449 1.277016 1.250928 16 1 0 -1.263515 2.124396 -0.337198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390022 3.8092912 2.4037618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3894202821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602691314 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002724802 -0.000124075 0.001331240 2 1 -0.000199538 -0.000180223 -0.000313095 3 1 0.000125128 -0.000098107 0.000112512 4 6 -0.001224135 0.001162414 0.000310787 5 1 -0.000064760 0.000092778 0.000386208 6 6 0.001213566 0.000108543 0.000778130 7 1 0.000051680 0.000080540 -0.000093823 8 1 0.000047074 -0.000029505 -0.000173149 9 6 -0.000814554 -0.000659354 -0.000995878 10 1 0.000168166 0.000016349 -0.000067230 11 1 0.000051564 0.000080494 -0.000093918 12 6 -0.000687402 0.001365632 0.000780285 13 1 -0.000387722 -0.000029512 0.000103707 14 6 -0.001301742 -0.001648596 -0.002190828 15 1 0.000368074 0.000034691 0.000183403 16 1 -0.000070201 -0.000172067 -0.000058352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724802 RMS 0.000781817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311063 RMS 0.000411159 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23356 0.00587 0.01392 0.01648 0.01999 Eigenvalues --- 0.02658 0.04134 0.04505 0.05295 0.06099 Eigenvalues --- 0.06222 0.06448 0.06605 0.06646 0.07199 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16152 0.19254 0.30449 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38243 0.38467 0.40673 Eigenvalues --- 0.41594 0.493841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R6 1 0.58170 -0.57387 -0.17040 -0.17040 0.16917 R12 D16 D36 D3 D42 1 0.16917 0.13415 -0.13415 0.13071 -0.13071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00295 0.00424 0.00114 -0.23356 2 R2 0.00403 0.00480 0.00000 0.00587 3 R3 0.05300 -0.17040 0.00000 0.01392 4 R4 -0.58397 0.58170 -0.00054 0.01648 5 R5 -0.00005 -0.02291 0.00000 0.01999 6 R6 -0.05322 0.16917 -0.00007 0.02658 7 R7 -0.00415 0.00642 0.00000 0.04134 8 R8 -0.00307 0.00301 -0.00061 0.04505 9 R9 0.58176 -0.57387 0.00000 0.05295 10 R10 -0.00307 0.00301 0.00021 0.06099 11 R11 -0.00415 0.00642 0.00000 0.06222 12 R12 -0.05322 0.16917 0.00000 0.06448 13 R13 -0.00005 -0.02291 0.00023 0.06605 14 R14 0.05300 -0.17040 0.00000 0.06646 15 R15 0.00295 0.00424 -0.00005 0.07199 16 R16 0.00403 0.00480 0.00000 0.07866 17 A1 -0.02158 0.01274 0.00007 0.08198 18 A2 -0.01561 0.02715 0.00000 0.08272 19 A3 0.00004 -0.02650 0.00024 0.08325 20 A4 -0.04492 0.03525 0.00000 0.08654 21 A5 0.04287 -0.00549 0.00051 0.09778 22 A6 0.11047 -0.10883 -0.00007 0.09973 23 A7 -0.00673 -0.02925 0.00006 0.14863 24 A8 -0.00015 0.04971 0.00000 0.14865 25 A9 0.00666 -0.01568 0.00000 0.15994 26 A10 0.04551 -0.03571 -0.00093 0.16152 27 A11 0.01610 -0.02147 0.00000 0.19254 28 A12 -0.10911 0.08707 0.00141 0.30449 29 A13 0.02191 -0.01250 -0.00013 0.34422 30 A14 -0.04308 0.03630 0.00000 0.34437 31 A15 -0.00144 0.00508 0.00000 0.34437 32 A16 -0.00144 0.00508 -0.00007 0.34439 33 A17 -0.04308 0.03630 0.00000 0.34441 34 A18 -0.10911 0.08707 0.00000 0.34441 35 A19 0.02191 -0.01250 -0.00016 0.34448 36 A20 0.01610 -0.02147 -0.00019 0.34470 37 A21 0.04550 -0.03571 0.00000 0.34598 38 A22 0.00666 -0.01568 -0.00103 0.38243 39 A23 -0.00015 0.04971 0.00000 0.38467 40 A24 -0.00673 -0.02925 0.00000 0.40673 41 A25 0.11047 -0.10883 -0.00092 0.41594 42 A26 0.00004 -0.02650 -0.00276 0.49384 43 A27 0.04287 -0.00549 0.000001000.00000 44 A28 -0.01561 0.02715 0.000001000.00000 45 A29 -0.04492 0.03525 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.00703 -0.02307 0.000001000.00000 48 D2 0.00624 -0.03245 0.000001000.00000 49 D3 -0.16329 0.13071 0.000001000.00000 50 D4 -0.16408 0.12133 0.000001000.00000 51 D5 -0.05374 0.06426 0.000001000.00000 52 D6 -0.05452 0.05488 0.000001000.00000 53 D7 -0.00375 -0.00068 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01652 0.00623 0.000001000.00000 56 D10 0.01277 -0.00691 0.000001000.00000 57 D11 0.01652 -0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00374 0.00068 0.000001000.00000 61 D15 -0.01277 0.00691 0.000001000.00000 62 D16 -0.16589 0.13415 0.000001000.00000 63 D17 0.00406 -0.00586 0.000001000.00000 64 D18 -0.05722 0.04474 0.000001000.00000 65 D19 -0.16379 0.12768 0.000001000.00000 66 D20 0.00615 -0.01232 0.000001000.00000 67 D21 -0.05512 0.03827 0.000001000.00000 68 D22 0.00368 0.00488 0.000001000.00000 69 D23 -0.01270 0.01163 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01638 -0.00676 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01270 -0.01163 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01638 0.00676 0.000001000.00000 76 D30 -0.00368 -0.00488 0.000001000.00000 77 D31 0.05512 -0.03827 0.000001000.00000 78 D32 0.05722 -0.04473 0.000001000.00000 79 D33 -0.00615 0.01232 0.000001000.00000 80 D34 -0.00406 0.00586 0.000001000.00000 81 D35 0.16379 -0.12768 0.000001000.00000 82 D36 0.16588 -0.13415 0.000001000.00000 83 D37 0.05453 -0.05488 0.000001000.00000 84 D38 -0.00624 0.03245 0.000001000.00000 85 D39 0.16408 -0.12133 0.000001000.00000 86 D40 0.05374 -0.06426 0.000001000.00000 87 D41 -0.00703 0.02307 0.000001000.00000 88 D42 0.16329 -0.13071 0.000001000.00000 RFO step: Lambda0=5.592665250D-06 Lambda=-6.34766406D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446416 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R2 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R3 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R4 4.00379 0.00231 0.00000 0.00835 0.00835 4.01214 R5 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R6 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R7 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R8 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R9 3.99006 0.00138 0.00000 0.00967 0.00967 3.99973 R10 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R11 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R12 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R13 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R14 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 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 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 A2 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A3 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A4 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A5 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A6 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A7 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A8 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A9 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A10 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A11 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A12 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A13 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A14 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A15 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A16 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A17 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A18 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A19 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A20 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A21 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A22 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A23 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A24 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A25 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A26 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A27 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A28 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A29 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A30 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 D1 -2.91299 -0.00016 0.00000 0.00258 0.00258 -2.91041 D2 0.62042 -0.00010 0.00000 -0.00154 -0.00154 0.61888 D3 -0.31635 0.00000 0.00000 0.00225 0.00226 -0.31409 D4 -3.06613 0.00006 0.00000 -0.00186 -0.00186 -3.06799 D5 1.62489 0.00035 0.00000 0.00651 0.00651 1.63139 D6 -1.12489 0.00042 0.00000 0.00239 0.00239 -1.12250 D7 -2.09729 0.00003 0.00000 0.00072 0.00073 -2.09656 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01553 0.00001 0.00000 -0.00057 -0.00058 2.01496 D10 2.17037 0.00002 0.00000 0.00130 0.00130 2.17167 D11 -2.01553 -0.00001 0.00000 0.00057 0.00057 -2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D15 -2.17037 -0.00002 0.00000 -0.00130 -0.00130 -2.17167 D16 3.07399 -0.00014 0.00000 -0.00774 -0.00773 3.06625 D17 -0.62153 -0.00010 0.00000 -0.00780 -0.00780 -0.62933 D18 1.12621 -0.00039 0.00000 -0.00260 -0.00260 1.12361 D19 0.32428 -0.00007 0.00000 -0.01213 -0.01213 0.31215 D20 2.91195 -0.00003 0.00000 -0.01220 -0.01220 2.89975 D21 -1.62350 -0.00032 0.00000 -0.00700 -0.00700 -1.63050 D22 -2.09623 0.00003 0.00000 -0.00356 -0.00356 -2.09979 D23 2.17204 0.00001 0.00000 -0.00377 -0.00377 2.16827 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.01492 0.00002 0.00000 0.00021 0.00020 2.01512 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.17205 -0.00001 0.00000 0.00377 0.00377 -2.16828 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01512 D30 2.09622 -0.00003 0.00000 0.00356 0.00356 2.09979 D31 1.62350 0.00032 0.00000 0.00700 0.00700 1.63050 D32 -1.12621 0.00039 0.00000 0.00261 0.00260 -1.12361 D33 -2.91195 0.00003 0.00000 0.01220 0.01220 -2.89974 D34 0.62153 0.00010 0.00000 0.00780 0.00780 0.62933 D35 -0.32428 0.00007 0.00000 0.01213 0.01213 -0.31215 D36 -3.07399 0.00014 0.00000 0.00774 0.00773 -3.06625 D37 1.12489 -0.00042 0.00000 -0.00239 -0.00239 1.12250 D38 -0.62042 0.00010 0.00000 0.00154 0.00154 -0.61887 D39 3.06613 -0.00006 0.00000 0.00186 0.00186 3.06799 D40 -1.62489 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D41 2.91299 0.00016 0.00000 -0.00257 -0.00258 2.91041 D42 0.31635 0.00000 0.00000 -0.00225 -0.00225 0.31409 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.017314 0.001800 NO RMS Displacement 0.004463 0.001200 NO Predicted change in Energy=-2.898374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891063 2.079771 -0.093995 2 1 0 0.175704 2.342862 0.663140 3 1 0 1.316615 2.916552 -0.615741 4 6 0 1.635871 0.927071 0.068891 5 1 0 2.489786 0.789825 -0.573103 6 6 0 1.091200 -0.199747 0.658713 7 1 0 1.671933 -1.102010 0.708418 8 1 0 0.395142 -0.073532 1.467535 9 6 0 -0.440902 -0.779836 -0.681443 10 1 0 -1.199019 -0.677120 0.073094 11 1 0 -0.156312 -1.794226 -0.890781 12 6 0 -0.373452 0.166297 -1.688695 13 1 0 0.228548 -0.066329 -2.551044 14 6 0 -0.645793 1.497883 -1.438305 15 1 0 -1.409913 1.742510 -0.723821 16 1 0 -0.519953 2.221188 -2.222212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074341 0.000000 3 H 1.074019 1.807301 0.000000 4 C 1.382023 2.118887 2.128069 0.000000 5 H 2.109365 3.048803 2.429221 1.077109 0.000000 6 C 2.408905 2.702408 3.374368 1.383573 2.110134 7 H 3.373033 3.756048 4.245997 2.127784 2.426977 8 H 2.705739 2.556201 3.758956 2.120570 3.049117 9 C 3.208828 3.455336 4.093466 2.790970 3.326335 10 H 3.463641 3.370209 4.440426 3.257307 4.022037 11 H 4.091419 4.431749 4.943337 3.396814 3.712151 12 C 2.793466 3.251175 3.401684 2.775835 3.135516 13 H 3.328928 4.017210 3.718449 3.135516 3.123851 14 C 2.123132 2.409339 2.557396 2.793466 3.328930 15 H 2.409340 2.190494 2.970523 3.251174 4.017210 16 H 2.557396 2.970521 2.537175 3.401686 3.718452 6 7 8 9 10 6 C 0.000000 7 H 1.074151 0.000000 8 H 1.074532 1.806715 0.000000 9 C 2.116568 2.549428 2.411626 0.000000 10 H 2.411626 2.970948 2.202302 1.074532 0.000000 11 H 2.549428 2.525684 2.970950 1.074151 1.806715 12 C 2.790971 3.396815 3.257306 1.383573 2.120570 13 H 3.326336 3.712154 4.022037 2.110134 3.049118 14 C 3.208827 4.091419 3.463639 2.408905 2.705739 15 H 3.455333 4.431747 3.370204 2.702407 2.556200 16 H 4.093466 4.943339 4.440424 3.374368 3.758956 11 12 13 14 15 11 H 0.000000 12 C 2.127784 0.000000 13 H 2.426977 1.077109 0.000000 14 C 3.373033 1.382023 2.109365 0.000000 15 H 3.756047 2.118887 3.048802 1.074341 0.000000 16 H 4.245997 2.128070 2.429222 1.074019 1.807301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061567 1.204456 0.178978 2 1 0 1.095248 1.276321 1.250383 3 1 0 1.268588 2.123637 -0.336546 4 6 0 1.387918 0.000393 -0.415760 5 1 0 1.561926 -0.000159 -1.478721 6 6 0 1.058283 -1.204446 0.179199 7 1 0 1.262841 -2.122355 -0.339840 8 1 0 1.101150 -1.279873 1.250223 9 6 0 -1.058284 -1.204446 0.179198 10 1 0 -1.101152 -1.279874 1.250222 11 1 0 -1.262843 -2.122353 -0.339843 12 6 0 -1.387918 0.000395 -0.415760 13 1 0 -1.561926 -0.000155 -1.478721 14 6 0 -1.061565 1.204457 0.178979 15 1 0 -1.095246 1.276320 1.250385 16 1 0 -1.268587 2.123639 -0.336543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430858 3.7927884 2.3976264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2504096487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602722340 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002635869 0.000566291 0.001329462 2 1 -0.000334954 -0.000143621 -0.000195757 3 1 0.000016728 0.000052606 -0.000098787 4 6 -0.001164391 0.000600373 -0.000229321 5 1 -0.000538032 0.000111798 0.000324009 6 6 0.001140941 -0.000682171 0.000281248 7 1 0.000129322 0.000008979 0.000241830 8 1 -0.000431972 0.000036080 -0.000381278 9 6 -0.000041834 -0.001129995 -0.000753365 10 1 0.000355903 0.000334400 0.000307884 11 1 -0.000231452 -0.000127618 -0.000073730 12 6 0.000027817 0.001051749 0.000813546 13 1 -0.000315566 0.000196015 0.000518607 14 6 -0.001569764 -0.001026045 -0.002349261 15 1 0.000252481 0.000078810 0.000318079 16 1 0.000068904 0.000072349 -0.000053166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635869 RMS 0.000754168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707100 RMS 0.000358986 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23464 0.00585 0.01319 0.01390 0.01996 Eigenvalues --- 0.02834 0.04031 0.04137 0.05296 0.06220 Eigenvalues --- 0.06255 0.06446 0.06633 0.06649 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10035 0.14885 0.14886 0.16008 Eigenvalues --- 0.16321 0.19256 0.29429 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37839 0.38488 0.40681 Eigenvalues --- 0.41518 0.475971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 R6 1 0.60674 -0.54927 -0.17425 -0.17425 0.17101 R12 D3 D42 D4 D39 1 0.17101 0.14366 -0.14366 0.11670 -0.11669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00298 0.00313 0.00162 -0.23464 2 R2 0.00406 0.00428 0.00000 0.00585 3 R3 0.05304 -0.17425 -0.00032 0.01319 4 R4 -0.58345 0.60674 0.00000 0.01390 5 R5 -0.00002 -0.02169 0.00000 0.01996 6 R6 -0.05315 0.17101 0.00046 0.02834 7 R7 -0.00412 0.00668 0.00018 0.04031 8 R8 -0.00304 0.00294 0.00000 0.04137 9 R9 0.58235 -0.54927 0.00000 0.05296 10 R10 -0.00304 0.00294 0.00000 0.06220 11 R11 -0.00412 0.00668 -0.00011 0.06255 12 R12 -0.05315 0.17101 0.00000 0.06446 13 R13 -0.00002 -0.02169 0.00005 0.06633 14 R14 0.05304 -0.17425 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07373 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 -0.02152 0.01299 -0.00004 0.08209 18 A2 -0.01544 0.02886 0.00000 0.08277 19 A3 0.00033 -0.04684 -0.00035 0.08318 20 A4 -0.04521 0.03530 0.00000 0.08658 21 A5 0.04289 0.00542 0.00004 0.09752 22 A6 0.11018 -0.10420 -0.00019 0.10035 23 A7 -0.00673 -0.02559 0.00000 0.14885 24 A8 -0.00003 0.05513 -0.00003 0.14886 25 A9 0.00666 -0.01850 0.00000 0.16008 26 A10 0.04523 -0.04587 -0.00023 0.16321 27 A11 0.01638 -0.01228 0.00000 0.19256 28 A12 -0.10952 0.09124 0.00164 0.29429 29 A13 0.02194 -0.01427 0.00006 0.34423 30 A14 -0.04330 0.02289 0.00000 0.34437 31 A15 -0.00085 0.02094 0.00000 0.34437 32 A16 -0.00085 0.02094 0.00000 0.34439 33 A17 -0.04330 0.02289 0.00000 0.34441 34 A18 -0.10952 0.09124 0.00000 0.34441 35 A19 0.02194 -0.01427 -0.00001 0.34448 36 A20 0.01638 -0.01228 0.00011 0.34477 37 A21 0.04523 -0.04587 0.00000 0.34598 38 A22 0.00666 -0.01850 -0.00177 0.37839 39 A23 -0.00003 0.05513 0.00000 0.38488 40 A24 -0.00673 -0.02559 0.00000 0.40681 41 A25 0.11018 -0.10420 0.00002 0.41518 42 A26 0.00034 -0.04684 -0.00150 0.47597 43 A27 0.04289 0.00542 0.000001000.00000 44 A28 -0.01544 0.02886 0.000001000.00000 45 A29 -0.04521 0.03531 0.000001000.00000 46 A30 -0.02152 0.01299 0.000001000.00000 47 D1 0.00688 -0.01408 0.000001000.00000 48 D2 0.00577 -0.04105 0.000001000.00000 49 D3 -0.16338 0.14366 0.000001000.00000 50 D4 -0.16450 0.11670 0.000001000.00000 51 D5 -0.05405 0.09403 0.000001000.00000 52 D6 -0.05516 0.06706 0.000001000.00000 53 D7 -0.00351 0.00234 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01652 0.00314 0.000001000.00000 56 D10 0.01301 -0.00080 0.000001000.00000 57 D11 0.01652 -0.00315 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00351 -0.00235 0.000001000.00000 61 D15 -0.01301 0.00080 0.000001000.00000 62 D16 -0.16534 0.10249 0.000001000.00000 63 D17 0.00467 -0.04338 0.000001000.00000 64 D18 -0.05653 0.03222 0.000001000.00000 65 D19 -0.16360 0.07706 0.000001000.00000 66 D20 0.00641 -0.06880 0.000001000.00000 67 D21 -0.05479 0.00679 0.000001000.00000 68 D22 0.00388 -0.01089 0.000001000.00000 69 D23 -0.01256 -0.00425 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01644 -0.00664 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01256 0.00424 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 -0.01644 0.00664 0.000001000.00000 76 D30 -0.00388 0.01088 0.000001000.00000 77 D31 0.05479 -0.00679 0.000001000.00000 78 D32 0.05653 -0.03221 0.000001000.00000 79 D33 -0.00641 0.06880 0.000001000.00000 80 D34 -0.00467 0.04338 0.000001000.00000 81 D35 0.16360 -0.07706 0.000001000.00000 82 D36 0.16534 -0.10248 0.000001000.00000 83 D37 0.05517 -0.06706 0.000001000.00000 84 D38 -0.00576 0.04105 0.000001000.00000 85 D39 0.16450 -0.11669 0.000001000.00000 86 D40 0.05405 -0.09402 0.000001000.00000 87 D41 -0.00688 0.01409 0.000001000.00000 88 D42 0.16338 -0.14366 0.000001000.00000 RFO step: Lambda0=1.123862140D-05 Lambda=-4.10843335D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211180 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R2 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R3 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R4 4.01214 0.00171 0.00000 0.00216 0.00216 4.01430 R5 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R6 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R7 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R8 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R9 3.99973 0.00030 0.00000 0.01263 0.01263 4.01236 R10 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R11 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R12 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R13 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R14 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 A1 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 A2 2.07149 0.00010 0.00000 0.00035 0.00034 2.07183 A3 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A4 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A5 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A6 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A7 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A8 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A9 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A10 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A11 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A12 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A13 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A14 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A15 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A16 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A17 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A18 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A19 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A20 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A21 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A22 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A23 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A24 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A25 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A26 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A27 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A28 2.07149 0.00010 0.00000 0.00034 0.00034 2.07183 A29 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A30 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 D1 -2.91041 -0.00021 0.00000 -0.00013 -0.00012 -2.91053 D2 0.61888 -0.00024 0.00000 -0.00840 -0.00841 0.61047 D3 -0.31409 0.00018 0.00000 0.00434 0.00434 -0.30975 D4 -3.06799 0.00015 0.00000 -0.00394 -0.00394 -3.07193 D5 1.63139 0.00031 0.00000 0.00448 0.00449 1.63588 D6 -1.12250 0.00028 0.00000 -0.00379 -0.00380 -1.12630 D7 -2.09656 0.00004 0.00000 0.00087 0.00087 -2.09569 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01496 -0.00001 0.00000 -0.00008 -0.00008 2.01488 D10 2.17167 0.00005 0.00000 0.00095 0.00095 2.17261 D11 -2.01496 0.00001 0.00000 0.00007 0.00008 -2.01488 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09656 -0.00004 0.00000 -0.00088 -0.00088 2.09568 D15 -2.17167 -0.00005 0.00000 -0.00095 -0.00095 -2.17262 D16 3.06625 0.00012 0.00000 -0.00249 -0.00249 3.06376 D17 -0.62933 0.00034 0.00000 0.00638 0.00639 -0.62295 D18 1.12361 -0.00018 0.00000 0.00283 0.00283 1.12644 D19 0.31215 0.00009 0.00000 -0.01093 -0.01093 0.30122 D20 2.89975 0.00031 0.00000 -0.00205 -0.00205 2.89770 D21 -1.63050 -0.00021 0.00000 -0.00561 -0.00561 -1.63610 D22 -2.09979 0.00013 0.00000 -0.00065 -0.00065 -2.10043 D23 2.16827 0.00013 0.00000 -0.00117 -0.00117 2.16710 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.01512 0.00000 0.00000 0.00053 0.00052 2.01564 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.16828 -0.00013 0.00000 0.00117 0.00117 -2.16711 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D30 2.09979 -0.00013 0.00000 0.00064 0.00064 2.10043 D31 1.63050 0.00021 0.00000 0.00561 0.00561 1.63611 D32 -1.12361 0.00018 0.00000 -0.00282 -0.00283 -1.12643 D33 -2.89974 -0.00031 0.00000 0.00205 0.00205 -2.89769 D34 0.62933 -0.00034 0.00000 -0.00638 -0.00638 0.62295 D35 -0.31215 -0.00009 0.00000 0.01093 0.01093 -0.30122 D36 -3.06625 -0.00012 0.00000 0.00249 0.00249 -3.06376 D37 1.12250 -0.00028 0.00000 0.00380 0.00380 1.12630 D38 -0.61887 0.00024 0.00000 0.00841 0.00841 -0.61047 D39 3.06799 -0.00015 0.00000 0.00394 0.00394 3.07194 D40 -1.63139 -0.00031 0.00000 -0.00448 -0.00449 -1.63588 D41 2.91041 0.00021 0.00000 0.00013 0.00012 2.91054 D42 0.31409 -0.00018 0.00000 -0.00434 -0.00434 0.30975 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.005385 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-1.495229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891610 2.081413 -0.094427 2 1 0 0.173738 2.344142 0.660497 3 1 0 1.317931 2.918064 -0.615936 4 6 0 1.634070 0.926703 0.068435 5 1 0 2.489694 0.789836 -0.570614 6 6 0 1.093506 -0.199851 0.661400 7 1 0 1.673521 -1.102825 0.707713 8 1 0 0.396346 -0.075516 1.469503 9 6 0 -0.443433 -0.781773 -0.682989 10 1 0 -1.200094 -0.679970 0.073068 11 1 0 -0.155415 -1.795303 -0.892097 12 6 0 -0.372801 0.166857 -1.687007 13 1 0 0.226266 -0.067145 -2.550471 14 6 0 -0.646075 1.499212 -1.439460 15 1 0 -1.407904 1.745293 -0.722984 16 1 0 -0.520441 2.222020 -2.223980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.074107 1.807718 0.000000 4 C 1.382435 2.119490 2.129278 0.000000 5 H 2.109217 3.048795 2.429905 1.076665 0.000000 6 C 2.411681 2.705157 3.376885 1.383091 2.108715 7 H 3.375528 3.759409 4.248063 2.128195 2.425370 8 H 2.709891 2.561013 3.762964 2.121178 3.048445 9 C 3.213500 3.457919 4.098255 2.792767 3.329537 10 H 3.468216 3.373090 4.445338 3.257899 4.023579 11 H 4.094078 4.433272 4.945993 3.396203 3.712533 12 C 2.792950 3.248084 3.402191 2.772449 3.135014 13 H 3.330336 4.015891 3.720971 3.135014 3.126877 14 C 2.124276 2.407451 2.559034 2.792951 3.330339 15 H 2.407452 2.185002 2.969348 3.248082 4.015891 16 H 2.559033 2.969344 2.539664 3.402194 3.720978 6 7 8 9 10 6 C 0.000000 7 H 1.074208 0.000000 8 H 1.074487 1.807448 0.000000 9 C 2.123252 2.553159 2.416041 0.000000 10 H 2.416040 2.973087 2.205451 1.074487 0.000000 11 H 2.553160 2.526643 2.973090 1.074208 1.807447 12 C 2.792767 3.396206 3.257897 1.383091 2.121178 13 H 3.329539 3.712539 4.023579 2.108715 3.048445 14 C 3.213499 4.094078 3.468210 2.411681 2.709892 15 H 3.457913 4.433266 3.373079 2.705156 2.561013 16 H 4.098256 4.945996 4.445332 3.376885 3.762964 11 12 13 14 15 11 H 0.000000 12 C 2.128195 0.000000 13 H 2.425370 1.076665 0.000000 14 C 3.375527 1.382435 2.109217 0.000000 15 H 3.759408 2.119490 3.048795 1.074373 0.000000 16 H 4.248063 2.129279 2.429905 1.074107 1.807719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062140 1.205979 0.178556 2 1 0 1.092504 1.278282 1.250064 3 1 0 1.269835 2.124956 -0.337243 4 6 0 1.386225 0.000287 -0.415078 5 1 0 1.563439 -0.000851 -1.477058 6 6 0 1.061624 -1.205702 0.179201 7 1 0 1.263319 -2.123099 -0.341976 8 1 0 1.102722 -1.282711 1.250137 9 6 0 -1.061628 -1.205699 0.179197 10 1 0 -1.102729 -1.282712 1.250133 11 1 0 -1.263325 -2.123094 -0.341983 12 6 0 -1.386224 0.000292 -0.415078 13 1 0 -1.563438 -0.000841 -1.477058 14 6 0 -1.062136 1.205982 0.178560 15 1 0 -1.092497 1.278280 1.250067 16 1 0 -1.269829 2.124962 -0.337236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358308 3.7906704 2.3941866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1582458772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602739960 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001715992 -0.000069841 0.000975161 2 1 -0.000035391 -0.000034466 -0.000028642 3 1 0.000089575 -0.000108872 -0.000016522 4 6 -0.000458753 0.000518561 0.000797114 5 1 -0.000420363 0.000069338 -0.000096716 6 6 0.001097431 0.000041941 -0.000001587 7 1 0.000189169 0.000208036 0.000310642 8 1 -0.000490572 0.000014074 -0.000463719 9 6 -0.000067775 -0.000399238 -0.001020835 10 1 0.000443026 0.000367581 0.000352906 11 1 -0.000376401 -0.000006105 -0.000184036 12 6 -0.000914457 0.000346015 0.000398524 13 1 0.000081294 0.000259266 0.000342096 14 6 -0.000948476 -0.001078678 -0.001355496 15 1 0.000041605 -0.000005281 0.000038703 16 1 0.000054098 -0.000122331 -0.000047592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715992 RMS 0.000542644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589187 RMS 0.000299820 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22807 0.00585 0.00816 0.01394 0.01872 Eigenvalues --- 0.01989 0.04103 0.04115 0.05289 0.06233 Eigenvalues --- 0.06249 0.06436 0.06631 0.06846 0.07364 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09717 0.10054 0.14934 0.14943 0.15965 Eigenvalues --- 0.17076 0.19256 0.28365 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37227 0.38483 0.40687 Eigenvalues --- 0.41562 0.471811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 R6 1 0.64531 -0.50256 -0.17484 -0.17484 0.16987 R12 D3 D42 A6 A25 1 0.16987 0.15387 -0.15387 -0.11697 -0.11697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00303 0.00246 0.00095 -0.22807 2 R2 0.00411 0.00376 0.00000 0.00585 3 R3 0.05313 -0.17484 0.00048 0.00816 4 R4 -0.58266 0.64531 0.00000 0.01394 5 R5 0.00001 -0.02096 -0.00045 0.01872 6 R6 -0.05307 0.16987 0.00000 0.01989 7 R7 -0.00408 0.00642 -0.00008 0.04103 8 R8 -0.00299 0.00240 0.00000 0.04115 9 R9 0.58325 -0.50256 0.00000 0.05289 10 R10 -0.00299 0.00240 0.00000 0.06233 11 R11 -0.00408 0.00642 0.00007 0.06249 12 R12 -0.05307 0.16987 0.00000 0.06436 13 R13 0.00001 -0.02096 0.00000 0.06631 14 R14 0.05313 -0.17484 -0.00021 0.06846 15 R15 0.00303 0.00246 -0.00011 0.07364 16 R16 0.00411 0.00376 0.00000 0.07866 17 A1 -0.02131 0.01853 0.00017 0.08200 18 A2 -0.01509 0.03181 0.00000 0.08273 19 A3 0.00073 -0.05808 0.00029 0.08338 20 A4 -0.04503 0.04157 0.00000 0.08659 21 A5 0.04294 -0.00011 0.00008 0.09717 22 A6 0.10965 -0.11697 0.00009 0.10054 23 A7 -0.00675 -0.02314 0.00000 0.14934 24 A8 0.00009 0.06000 -0.00004 0.14943 25 A9 0.00673 -0.01830 0.00000 0.15965 26 A10 0.04465 -0.04235 -0.00094 0.17076 27 A11 0.01588 -0.00242 0.00000 0.19256 28 A12 -0.11004 0.07715 0.00108 0.28365 29 A13 0.02160 -0.00820 -0.00003 0.34424 30 A14 -0.04327 0.00505 0.00000 0.34437 31 A15 -0.00013 0.01884 0.00000 0.34437 32 A16 -0.00013 0.01884 0.00001 0.34440 33 A17 -0.04327 0.00505 0.00000 0.34441 34 A18 -0.11005 0.07715 0.00000 0.34441 35 A19 0.02160 -0.00820 0.00004 0.34451 36 A20 0.01588 -0.00242 -0.00008 0.34487 37 A21 0.04465 -0.04235 0.00000 0.34598 38 A22 0.00673 -0.01830 -0.00069 0.37227 39 A23 0.00009 0.06000 0.00000 0.38483 40 A24 -0.00675 -0.02314 0.00000 0.40687 41 A25 0.10964 -0.11697 -0.00026 0.41562 42 A26 0.00073 -0.05809 -0.00194 0.47181 43 A27 0.04294 -0.00011 0.000001000.00000 44 A28 -0.01509 0.03181 0.000001000.00000 45 A29 -0.04503 0.04157 0.000001000.00000 46 A30 -0.02131 0.01853 0.000001000.00000 47 D1 0.00667 -0.03685 0.000001000.00000 48 D2 0.00508 -0.08696 0.000001000.00000 49 D3 -0.16373 0.15387 0.000001000.00000 50 D4 -0.16532 0.10376 0.000001000.00000 51 D5 -0.05443 0.09118 0.000001000.00000 52 D6 -0.05602 0.04107 0.000001000.00000 53 D7 -0.00337 0.00411 0.000001000.00000 54 D8 0.00000 -0.00001 0.000001000.00000 55 D9 -0.01634 0.00555 0.000001000.00000 56 D10 0.01297 -0.00144 0.000001000.00000 57 D11 0.01634 -0.00556 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 0.00000 -0.00001 0.000001000.00000 60 D14 0.00337 -0.00413 0.000001000.00000 61 D15 -0.01297 0.00143 0.000001000.00000 62 D16 -0.16470 0.09730 0.000001000.00000 63 D17 0.00566 -0.01079 0.000001000.00000 64 D18 -0.05530 0.05729 0.000001000.00000 65 D19 -0.16349 0.04826 0.000001000.00000 66 D20 0.00687 -0.05982 0.000001000.00000 67 D21 -0.05408 0.00826 0.000001000.00000 68 D22 0.00388 -0.01750 0.000001000.00000 69 D23 -0.01250 -0.01408 0.000001000.00000 70 D24 0.00000 -0.00001 0.000001000.00000 71 D25 0.01638 -0.00342 0.000001000.00000 72 D26 0.00000 -0.00001 0.000001000.00000 73 D27 0.01250 0.01407 0.000001000.00000 74 D28 0.00000 -0.00001 0.000001000.00000 75 D29 -0.01638 0.00341 0.000001000.00000 76 D30 -0.00388 0.01748 0.000001000.00000 77 D31 0.05408 -0.00825 0.000001000.00000 78 D32 0.05529 -0.05729 0.000001000.00000 79 D33 -0.00687 0.05983 0.000001000.00000 80 D34 -0.00566 0.01080 0.000001000.00000 81 D35 0.16349 -0.04826 0.000001000.00000 82 D36 0.16469 -0.09729 0.000001000.00000 83 D37 0.05603 -0.04106 0.000001000.00000 84 D38 -0.00508 0.08697 0.000001000.00000 85 D39 0.16532 -0.10376 0.000001000.00000 86 D40 0.05443 -0.09117 0.000001000.00000 87 D41 -0.00667 0.03686 0.000001000.00000 88 D42 0.16373 -0.15387 0.000001000.00000 RFO step: Lambda0=3.956066017D-06 Lambda=-5.98189895D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427615 RMS(Int)= 0.00002580 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R2 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R3 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R4 4.01430 0.00159 0.00000 0.01897 0.01897 4.03327 R5 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R6 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R7 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R8 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R9 4.01236 0.00074 0.00000 0.03293 0.03293 4.04529 R10 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R11 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R12 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R13 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R14 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R15 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 A1 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 A2 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A3 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A4 2.08823 -0.00009 0.00000 0.00016 0.00016 2.08839 A5 1.76539 0.00020 0.00000 -0.00029 -0.00029 1.76509 A6 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A7 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A8 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A9 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A10 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A11 2.07347 0.00003 0.00000 0.00488 0.00482 2.07829 A12 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A13 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A14 1.75968 0.00031 0.00000 -0.00580 -0.00579 1.75389 A15 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A16 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A17 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A18 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A19 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A20 2.07347 0.00003 0.00000 0.00489 0.00482 2.07829 A21 2.08533 -0.00007 0.00000 0.00094 0.00089 2.08622 A22 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A23 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A24 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A25 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A26 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A27 1.76539 0.00020 0.00000 -0.00029 -0.00030 1.76509 A28 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A29 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A30 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 D1 -2.91053 -0.00003 0.00000 0.00218 0.00218 -2.90836 D2 0.61047 0.00013 0.00000 -0.01167 -0.01167 0.59880 D3 -0.30975 0.00000 0.00000 0.00846 0.00846 -0.30129 D4 -3.07193 0.00015 0.00000 -0.00538 -0.00538 -3.07731 D5 1.63588 0.00019 0.00000 0.00691 0.00691 1.64279 D6 -1.12630 0.00035 0.00000 -0.00693 -0.00693 -1.13323 D7 -2.09569 0.00002 0.00000 0.00043 0.00043 -2.09526 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 2.01488 0.00004 0.00000 0.00110 0.00110 2.01598 D10 2.17261 -0.00002 0.00000 -0.00068 -0.00069 2.17193 D11 -2.01488 -0.00004 0.00000 -0.00113 -0.00113 -2.01601 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D14 2.09568 -0.00002 0.00000 -0.00046 -0.00046 2.09523 D15 -2.17262 0.00002 0.00000 0.00066 0.00066 -2.17196 D16 3.06376 0.00015 0.00000 -0.00411 -0.00412 3.05964 D17 -0.62295 0.00026 0.00000 0.01719 0.01722 -0.60573 D18 1.12644 -0.00028 0.00000 0.00566 0.00566 1.13210 D19 0.30122 0.00032 0.00000 -0.01778 -0.01780 0.28342 D20 2.89770 0.00044 0.00000 0.00353 0.00355 2.90124 D21 -1.63610 -0.00011 0.00000 -0.00800 -0.00801 -1.64412 D22 -2.10043 0.00011 0.00000 -0.00163 -0.00163 -2.10207 D23 2.16710 0.00010 0.00000 -0.00312 -0.00313 2.16397 D24 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D25 2.01564 0.00001 0.00000 0.00148 0.00149 2.01713 D26 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D27 -2.16711 -0.00010 0.00000 0.00310 0.00310 -2.16401 D28 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D29 -2.01565 -0.00001 0.00000 -0.00151 -0.00151 -2.01717 D30 2.10043 -0.00011 0.00000 0.00160 0.00160 2.10203 D31 1.63611 0.00011 0.00000 0.00802 0.00803 1.64413 D32 -1.12643 0.00028 0.00000 -0.00565 -0.00565 -1.13208 D33 -2.89769 -0.00044 0.00000 -0.00351 -0.00353 -2.90123 D34 0.62295 -0.00026 0.00000 -0.01718 -0.01721 0.60574 D35 -0.30122 -0.00032 0.00000 0.01779 0.01781 -0.28341 D36 -3.06376 -0.00015 0.00000 0.00412 0.00414 -3.05962 D37 1.12630 -0.00035 0.00000 0.00695 0.00695 1.13325 D38 -0.61047 -0.00013 0.00000 0.01168 0.01168 -0.59879 D39 3.07194 -0.00015 0.00000 0.00539 0.00539 3.07732 D40 -1.63588 -0.00019 0.00000 -0.00689 -0.00689 -1.64277 D41 2.91054 0.00003 0.00000 -0.00216 -0.00216 2.90837 D42 0.30975 0.00000 0.00000 -0.00845 -0.00845 0.30130 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.013277 0.001800 NO RMS Displacement 0.004280 0.001200 NO Predicted change in Energy=-2.804826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895393 2.081892 -0.091029 2 1 0 0.174984 2.342290 0.662199 3 1 0 1.321239 2.918474 -0.612536 4 6 0 1.636604 0.926992 0.069233 5 1 0 2.495926 0.791899 -0.565490 6 6 0 1.099086 -0.195912 0.667076 7 1 0 1.675685 -1.100904 0.708416 8 1 0 0.394884 -0.073903 1.469154 9 6 0 -0.450459 -0.782615 -0.688355 10 1 0 -1.200341 -0.677922 0.073768 11 1 0 -0.156904 -1.794774 -0.894624 12 6 0 -0.373770 0.165824 -1.689274 13 1 0 0.220451 -0.069627 -2.555890 14 6 0 -0.649569 1.496938 -1.442410 15 1 0 -1.408789 1.742622 -0.723123 16 1 0 -0.523902 2.219882 -2.226465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074313 0.000000 3 H 1.073864 1.808546 0.000000 4 C 1.381619 2.119200 2.128442 0.000000 5 H 2.109716 3.049214 2.429902 1.076828 0.000000 6 C 2.409275 2.701196 3.374339 1.381034 2.108591 7 H 3.373153 3.756305 4.245698 2.126605 2.424529 8 H 2.707792 2.556858 3.761103 2.122130 3.050208 9 C 3.220795 3.461244 4.103989 2.802236 3.342959 10 H 3.469270 3.370379 4.445610 3.259452 4.028823 11 H 4.096539 4.432736 4.947644 3.399073 3.719773 12 C 2.799371 3.250778 3.407272 2.777287 3.144839 13 H 3.340677 4.021879 3.730564 3.144839 3.143518 14 C 2.134317 2.413273 2.567789 2.799373 3.340689 15 H 2.413276 2.187935 2.974544 3.250769 4.021880 16 H 2.567787 2.974527 2.548989 3.407284 3.730595 6 7 8 9 10 6 C 0.000000 7 H 1.073865 0.000000 8 H 1.074297 1.809393 0.000000 9 C 2.140678 2.563740 2.423164 0.000000 10 H 2.423161 2.975435 2.203789 1.074297 0.000000 11 H 2.563742 2.531714 2.975452 1.073865 1.809393 12 C 2.802238 3.399085 3.259442 1.381035 2.122132 13 H 3.342971 3.719802 4.028824 2.108591 3.050208 14 C 3.220786 4.096540 3.469241 2.409275 2.707797 15 H 3.461214 4.432711 3.370324 2.701190 2.556858 16 H 4.103990 4.947660 4.445585 3.374340 3.761106 11 12 13 14 15 11 H 0.000000 12 C 2.126603 0.000000 13 H 2.424526 1.076828 0.000000 14 C 3.373152 1.381619 2.109715 0.000000 15 H 3.756301 2.119198 3.049213 1.074313 0.000000 16 H 4.245698 2.128443 2.429905 1.073864 1.808546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067169 1.204917 0.178850 2 1 0 1.093984 1.275474 1.250508 3 1 0 1.274508 2.124005 -0.336390 4 6 0 1.388644 0.000121 -0.416123 5 1 0 1.571760 -0.000722 -1.477268 6 6 0 1.070328 -1.204356 0.179835 7 1 0 1.265843 -2.121679 -0.343117 8 1 0 1.101877 -1.281372 1.250903 9 6 0 -1.070349 -1.204343 0.179819 10 1 0 -1.101912 -1.281378 1.250885 11 1 0 -1.265870 -2.121654 -0.343152 12 6 0 -1.388644 0.000148 -0.416124 13 1 0 -1.571758 -0.000677 -1.477268 14 6 0 -1.067148 1.204930 0.178866 15 1 0 -1.093950 1.275467 1.250526 16 1 0 -1.274481 2.124030 -0.336355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417172 3.7626665 2.3854320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9437480274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602761531 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172558 0.000641744 -0.000622922 2 1 0.000119759 0.000089135 0.000032274 3 1 0.000036213 0.000114862 0.000011905 4 6 0.000020372 -0.000292252 0.001483362 5 1 -0.000772063 -0.000068614 -0.000183871 6 6 0.001256565 -0.000486364 -0.000583838 7 1 0.000229807 0.000067218 0.000700710 8 1 -0.000266529 0.000105240 -0.000442585 9 6 0.000668066 -0.000709201 -0.001098676 10 1 0.000376816 0.000348946 0.000120111 11 1 -0.000680202 -0.000277351 -0.000095115 12 6 -0.001244764 -0.000771301 0.000376741 13 1 0.000232774 0.000311807 0.000695095 14 6 0.000324560 0.000829930 -0.000188096 15 1 -0.000070819 0.000017132 -0.000134427 16 1 -0.000057998 0.000079070 -0.000070668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483362 RMS 0.000531167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085039 RMS 0.000313490 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22626 0.00583 0.01020 0.01400 0.01450 Eigenvalues --- 0.01979 0.04095 0.04466 0.05272 0.06256 Eigenvalues --- 0.06273 0.06419 0.06597 0.06764 0.07345 Eigenvalues --- 0.07867 0.08204 0.08277 0.08289 0.08666 Eigenvalues --- 0.09700 0.10056 0.14996 0.15011 0.15912 Eigenvalues --- 0.17285 0.19220 0.28452 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37287 0.38511 0.40688 Eigenvalues --- 0.41806 0.472231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R6 1 0.63215 -0.52371 -0.17380 -0.17379 0.17202 R12 D42 D3 A6 A25 1 0.17202 -0.14069 0.14069 -0.11931 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00309 0.00237 -0.00055 -0.22626 2 R2 0.00418 0.00371 0.00000 0.00583 3 R3 0.05331 -0.17380 -0.00002 0.01020 4 R4 -0.58136 0.63215 0.00000 0.01400 5 R5 0.00007 -0.02009 0.00031 0.01450 6 R6 -0.05298 0.17202 0.00000 0.01979 7 R7 -0.00401 0.00645 0.00000 0.04095 8 R8 -0.00292 0.00254 0.00041 0.04466 9 R9 0.58422 -0.52371 0.00000 0.05272 10 R10 -0.00292 0.00254 0.00000 0.06256 11 R11 -0.00401 0.00645 -0.00009 0.06273 12 R12 -0.05298 0.17202 0.00000 0.06419 13 R13 0.00007 -0.02009 0.00000 0.06597 14 R14 0.05331 -0.17379 -0.00024 0.06764 15 R15 0.00309 0.00237 -0.00013 0.07345 16 R16 0.00418 0.00371 0.00000 0.07867 17 A1 -0.02106 0.01854 0.00023 0.08204 18 A2 -0.01473 0.03079 0.00000 0.08277 19 A3 0.00147 -0.05221 0.00011 0.08289 20 A4 -0.04471 0.04240 0.00000 0.08666 21 A5 0.04291 -0.00502 -0.00008 0.09700 22 A6 0.10898 -0.11931 0.00000 0.10056 23 A7 -0.00689 -0.02393 0.00000 0.14996 24 A8 0.00025 0.05472 0.00006 0.15011 25 A9 0.00692 -0.01797 0.00000 0.15912 26 A10 0.04346 -0.03838 -0.00043 0.17285 27 A11 0.01457 -0.00483 0.00000 0.19220 28 A12 -0.11083 0.07675 0.00174 0.28452 29 A13 0.02073 -0.00795 -0.00005 0.34424 30 A14 -0.04299 0.00602 0.00000 0.34437 31 A15 0.00082 0.01833 0.00000 0.34437 32 A16 0.00083 0.01833 0.00003 0.34440 33 A17 -0.04299 0.00602 0.00000 0.34441 34 A18 -0.11083 0.07675 0.00000 0.34441 35 A19 0.02073 -0.00795 -0.00023 0.34461 36 A20 0.01457 -0.00483 0.00006 0.34489 37 A21 0.04346 -0.03838 0.00000 0.34598 38 A22 0.00692 -0.01797 -0.00133 0.37287 39 A23 0.00025 0.05471 0.00000 0.38511 40 A24 -0.00689 -0.02392 0.00000 0.40688 41 A25 0.10897 -0.11930 0.00155 0.41806 42 A26 0.00147 -0.05221 -0.00070 0.47223 43 A27 0.04291 -0.00502 0.000001000.00000 44 A28 -0.01473 0.03079 0.000001000.00000 45 A29 -0.04471 0.04240 0.000001000.00000 46 A30 -0.02106 0.01854 0.000001000.00000 47 D1 0.00627 -0.05213 0.000001000.00000 48 D2 0.00403 -0.08713 0.000001000.00000 49 D3 -0.16430 0.14069 0.000001000.00000 50 D4 -0.16655 0.10568 0.000001000.00000 51 D5 -0.05541 0.07064 0.000001000.00000 52 D6 -0.05765 0.03564 0.000001000.00000 53 D7 -0.00331 0.00306 0.000001000.00000 54 D8 0.00000 0.00001 0.000001000.00000 55 D9 -0.01606 0.00642 0.000001000.00000 56 D10 0.01276 -0.00335 0.000001000.00000 57 D11 0.01606 -0.00641 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00001 0.000001000.00000 60 D14 0.00331 -0.00305 0.000001000.00000 61 D15 -0.01276 0.00336 0.000001000.00000 62 D16 -0.16394 0.10687 0.000001000.00000 63 D17 0.00704 -0.00253 0.000001000.00000 64 D18 -0.05404 0.06404 0.000001000.00000 65 D19 -0.16342 0.07309 0.000001000.00000 66 D20 0.00756 -0.03631 0.000001000.00000 67 D21 -0.05351 0.03026 0.000001000.00000 68 D22 0.00377 -0.01361 0.000001000.00000 69 D23 -0.01243 -0.01022 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.01620 -0.00339 0.000001000.00000 72 D26 0.00000 0.00001 0.000001000.00000 73 D27 0.01243 0.01023 0.000001000.00000 74 D28 0.00000 0.00001 0.000001000.00000 75 D29 -0.01620 0.00340 0.000001000.00000 76 D30 -0.00377 0.01362 0.000001000.00000 77 D31 0.05351 -0.03027 0.000001000.00000 78 D32 0.05404 -0.06405 0.000001000.00000 79 D33 -0.00756 0.03631 0.000001000.00000 80 D34 -0.00704 0.00253 0.000001000.00000 81 D35 0.16341 -0.07310 0.000001000.00000 82 D36 0.16394 -0.10687 0.000001000.00000 83 D37 0.05766 -0.03564 0.000001000.00000 84 D38 -0.00403 0.08713 0.000001000.00000 85 D39 0.16655 -0.10569 0.000001000.00000 86 D40 0.05541 -0.07064 0.000001000.00000 87 D41 -0.00627 0.05213 0.000001000.00000 88 D42 0.16431 -0.14069 0.000001000.00000 RFO step: Lambda0=1.326450158D-06 Lambda=-3.59020600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260055 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R2 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R3 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R4 4.03327 -0.00008 0.00000 0.00313 0.00313 4.03640 R5 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R6 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R7 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R8 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R9 4.04529 0.00070 0.00000 0.00344 0.00344 4.04874 R10 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R11 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R12 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R13 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R14 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R15 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R16 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 A1 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 A2 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A3 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A4 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A5 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A6 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A7 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A8 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A9 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A10 2.08622 0.00013 0.00000 0.00213 0.00213 2.08836 A11 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A12 1.80337 -0.00018 0.00000 -0.00213 -0.00213 1.80124 A13 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A14 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 A15 1.60017 -0.00027 0.00000 -0.00220 -0.00221 1.59797 A16 1.60017 -0.00027 0.00000 -0.00221 -0.00221 1.59796 A17 1.75389 0.00050 0.00000 0.00191 0.00191 1.75580 A18 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80125 A19 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A20 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07721 A21 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A22 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A23 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A24 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A25 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A26 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A27 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A28 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A29 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A30 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 D1 -2.90836 -0.00002 0.00000 -0.00428 -0.00428 -2.91264 D2 0.59880 0.00023 0.00000 -0.00310 -0.00310 0.59571 D3 -0.30129 -0.00010 0.00000 -0.00036 -0.00036 -0.30164 D4 -3.07731 0.00015 0.00000 0.00083 0.00083 -3.07649 D5 1.64279 0.00002 0.00000 -0.00405 -0.00405 1.63874 D6 -1.13323 0.00027 0.00000 -0.00287 -0.00287 -1.13610 D7 -2.09526 0.00001 0.00000 -0.00042 -0.00042 -2.09568 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 2.01598 -0.00003 0.00000 0.00037 0.00037 2.01635 D10 2.17193 0.00004 0.00000 -0.00079 -0.00079 2.17114 D11 -2.01601 0.00003 0.00000 -0.00038 -0.00038 -2.01639 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D14 2.09523 -0.00001 0.00000 0.00041 0.00041 2.09564 D15 -2.17196 -0.00004 0.00000 0.00079 0.00079 -2.17118 D16 3.05964 0.00026 0.00000 0.00476 0.00476 3.06440 D17 -0.60573 0.00018 0.00000 0.00716 0.00716 -0.59857 D18 1.13210 -0.00030 0.00000 0.00288 0.00289 1.13498 D19 0.28342 0.00050 0.00000 0.00602 0.00602 0.28944 D20 2.90124 0.00042 0.00000 0.00841 0.00841 2.90965 D21 -1.64412 -0.00006 0.00000 0.00414 0.00414 -1.63998 D22 -2.10207 0.00025 0.00000 0.00214 0.00213 -2.09993 D23 2.16397 0.00028 0.00000 0.00230 0.00230 2.16628 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D25 2.01713 -0.00003 0.00000 -0.00017 -0.00017 2.01696 D26 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D27 -2.16401 -0.00028 0.00000 -0.00231 -0.00231 -2.16632 D28 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D29 -2.01717 0.00003 0.00000 0.00016 0.00017 -2.01700 D30 2.10203 -0.00025 0.00000 -0.00214 -0.00214 2.09989 D31 1.64413 0.00006 0.00000 -0.00413 -0.00414 1.64000 D32 -1.13208 0.00030 0.00000 -0.00288 -0.00288 -1.13496 D33 -2.90123 -0.00042 0.00000 -0.00841 -0.00841 -2.90964 D34 0.60574 -0.00018 0.00000 -0.00716 -0.00716 0.59859 D35 -0.28341 -0.00050 0.00000 -0.00602 -0.00602 -0.28942 D36 -3.05962 -0.00026 0.00000 -0.00476 -0.00476 -3.06439 D37 1.13325 -0.00027 0.00000 0.00287 0.00287 1.13612 D38 -0.59879 -0.00023 0.00000 0.00310 0.00310 -0.59569 D39 3.07732 -0.00015 0.00000 -0.00082 -0.00082 3.07650 D40 -1.64277 -0.00002 0.00000 0.00405 0.00405 -1.63872 D41 2.90837 0.00002 0.00000 0.00428 0.00428 2.91265 D42 0.30130 0.00010 0.00000 0.00036 0.00036 0.30166 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.009892 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-1.729347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895460 2.083140 -0.090340 2 1 0 0.175645 2.344284 0.663132 3 1 0 1.320483 2.918910 -0.613994 4 6 0 1.635031 0.926314 0.068270 5 1 0 2.490905 0.790374 -0.570278 6 6 0 1.100343 -0.197190 0.667631 7 1 0 1.677563 -1.101770 0.711286 8 1 0 0.394358 -0.074750 1.467804 9 6 0 -0.450519 -0.784394 -0.688955 10 1 0 -1.198741 -0.677968 0.074275 11 1 0 -0.159277 -1.797251 -0.895481 12 6 0 -0.372542 0.166207 -1.687788 13 1 0 0.225685 -0.067267 -2.551707 14 6 0 -0.650700 1.497732 -1.442766 15 1 0 -1.410467 1.743727 -0.724232 16 1 0 -0.522707 2.221060 -2.226209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074267 0.000000 3 H 1.073950 1.808839 0.000000 4 C 1.382161 2.119979 2.129522 0.000000 5 H 2.108798 3.048994 2.429499 1.076449 0.000000 6 C 2.411722 2.704474 3.376552 1.381082 2.107454 7 H 3.376084 3.759437 4.248498 2.128004 2.425724 8 H 2.708395 2.558722 3.762125 2.121342 3.049217 9 C 3.223779 3.465378 4.105670 2.801684 3.338556 10 H 3.469366 3.371898 4.444967 3.256382 4.023054 11 H 4.100994 4.437765 4.950868 3.400906 3.718201 12 C 2.798983 3.251362 3.405399 2.773419 3.136517 13 H 3.336342 4.019113 3.724321 3.136517 3.129349 14 C 2.135971 2.415430 2.567522 2.798985 3.336356 15 H 2.415434 2.191163 2.975112 3.251351 4.019115 16 H 2.567519 2.975091 2.546287 3.405413 3.724356 6 7 8 9 10 6 C 0.000000 7 H 1.073943 0.000000 8 H 1.074096 1.809339 0.000000 9 C 2.142501 2.567127 2.422607 0.000000 10 H 2.422603 2.976327 2.200855 1.074096 0.000000 11 H 2.567130 2.537593 2.976347 1.073943 1.809339 12 C 2.801686 3.400920 3.256372 1.381082 2.121344 13 H 3.338569 3.718235 4.023055 2.107455 3.049218 14 C 3.223770 4.100996 3.469332 2.411722 2.708401 15 H 3.465344 4.437736 3.371835 2.704467 2.558721 16 H 4.105671 4.950885 4.444939 3.376553 3.762129 11 12 13 14 15 11 H 0.000000 12 C 2.128003 0.000000 13 H 2.425721 1.076449 0.000000 14 C 3.376082 1.382161 2.108797 0.000000 15 H 3.759432 2.119976 3.048994 1.074268 0.000000 16 H 4.248499 2.129523 2.429503 1.073950 1.808839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067997 1.206116 0.178908 2 1 0 1.095601 1.277738 1.250430 3 1 0 1.273159 2.124943 -0.337844 4 6 0 1.386710 -0.000116 -0.415899 5 1 0 1.564675 -0.000753 -1.477535 6 6 0 1.071239 -1.205604 0.179637 7 1 0 1.268781 -2.123551 -0.341615 8 1 0 1.100408 -1.280979 1.250688 9 6 0 -1.071262 -1.205589 0.179619 10 1 0 -1.100447 -1.280987 1.250668 11 1 0 -1.268812 -2.123523 -0.341655 12 6 0 -1.386710 -0.000086 -0.415900 13 1 0 -1.564674 -0.000703 -1.477536 14 6 0 -1.067974 1.206130 0.178927 15 1 0 -1.095562 1.277729 1.250451 16 1 0 -1.273128 2.124972 -0.337803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348058 3.7649463 2.3843119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9029977803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784024 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379824 -0.000194758 -0.000719254 2 1 0.000146098 0.000118971 0.000099329 3 1 0.000128512 -0.000020878 0.000129288 4 6 0.000139689 -0.000068634 0.001643767 5 1 -0.000353101 -0.000038867 -0.000190613 6 6 0.001029298 0.000208673 -0.000625303 7 1 0.000195044 0.000187511 0.000422244 8 1 -0.000228177 0.000064501 -0.000166766 9 6 0.000441179 -0.000014024 -0.001139859 10 1 0.000138272 0.000203425 0.000153733 11 1 -0.000471003 -0.000064691 -0.000160125 12 6 -0.001486235 -0.000684380 0.000221592 13 1 0.000207060 0.000173212 0.000299383 14 6 0.000754714 0.000234810 0.000273180 15 1 -0.000145360 0.000008814 -0.000155652 16 1 -0.000116167 -0.000113685 -0.000084946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643767 RMS 0.000478584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931366 RMS 0.000222000 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22600 0.00584 0.01404 0.01410 0.01562 Eigenvalues --- 0.01979 0.04081 0.04128 0.05267 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06767 0.07318 Eigenvalues --- 0.07866 0.08115 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17950 0.19222 0.27510 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34498 0.34598 0.37145 0.38503 0.40692 Eigenvalues --- 0.41678 0.469851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R12 R3 1 0.59991 -0.56544 0.17646 0.17645 -0.17413 R14 D42 D3 A6 A25 1 -0.17413 -0.13790 0.13788 -0.10849 -0.10849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00308 0.00244 -0.00084 -0.22600 2 R2 0.00416 0.00382 0.00000 0.00584 3 R3 0.05328 -0.17413 0.00000 0.01404 4 R4 -0.58164 0.59991 -0.00032 0.01410 5 R5 0.00006 -0.01840 0.00021 0.01562 6 R6 -0.05302 0.17646 0.00000 0.01979 7 R7 -0.00402 0.00681 0.00000 0.04081 8 R8 -0.00294 0.00342 -0.00024 0.04128 9 R9 0.58399 -0.56544 0.00000 0.05267 10 R10 -0.00294 0.00342 0.00000 0.06264 11 R11 -0.00402 0.00681 -0.00001 0.06278 12 R12 -0.05302 0.17645 0.00000 0.06413 13 R13 0.00006 -0.01840 0.00000 0.06588 14 R14 0.05328 -0.17413 0.00006 0.06767 15 R15 0.00308 0.00244 -0.00009 0.07318 16 R16 0.00416 0.00382 0.00000 0.07866 17 A1 -0.02094 0.01439 0.00015 0.08115 18 A2 -0.01459 0.02716 0.00000 0.08271 19 A3 0.00120 -0.05355 -0.00002 0.08288 20 A4 -0.04435 0.03885 0.00000 0.08664 21 A5 0.04294 0.00572 -0.00005 0.09687 22 A6 0.10911 -0.10849 0.00001 0.10052 23 A7 -0.00686 -0.01875 0.00000 0.14997 24 A8 0.00018 0.04561 0.00002 0.15011 25 A9 0.00691 -0.01514 0.00000 0.15879 26 A10 0.04347 -0.04720 -0.00056 0.17950 27 A11 0.01427 -0.00287 0.00000 0.19222 28 A12 -0.11063 0.08914 0.00098 0.27510 29 A13 0.02062 -0.01066 0.00000 0.34423 30 A14 -0.04289 0.00071 0.00000 0.34437 31 A15 0.00062 0.03140 0.00000 0.34437 32 A16 0.00062 0.03140 -0.00001 0.34440 33 A17 -0.04289 0.00070 0.00000 0.34441 34 A18 -0.11063 0.08914 0.00000 0.34441 35 A19 0.02062 -0.01066 0.00004 0.34477 36 A20 0.01427 -0.00288 -0.00006 0.34498 37 A21 0.04347 -0.04720 0.00000 0.34598 38 A22 0.00691 -0.01514 -0.00044 0.37145 39 A23 0.00018 0.04561 0.00000 0.38503 40 A24 -0.00687 -0.01875 0.00000 0.40692 41 A25 0.10911 -0.10849 0.00060 0.41678 42 A26 0.00120 -0.05355 -0.00124 0.46985 43 A27 0.04294 0.00573 0.000001000.00000 44 A28 -0.01458 0.02716 0.000001000.00000 45 A29 -0.04435 0.03885 0.000001000.00000 46 A30 -0.02094 0.01439 0.000001000.00000 47 D1 0.00643 -0.03207 0.000001000.00000 48 D2 0.00434 -0.06431 0.000001000.00000 49 D3 -0.16431 0.13788 0.000001000.00000 50 D4 -0.16640 0.10564 0.000001000.00000 51 D5 -0.05512 0.08713 0.000001000.00000 52 D6 -0.05721 0.05490 0.000001000.00000 53 D7 -0.00337 0.00532 0.000001000.00000 54 D8 0.00000 0.00003 0.000001000.00000 55 D9 -0.01599 0.00328 0.000001000.00000 56 D10 0.01262 0.00206 0.000001000.00000 57 D11 0.01599 -0.00323 0.000001000.00000 58 D12 0.00000 0.00003 0.000001000.00000 59 D13 0.00000 0.00003 0.000001000.00000 60 D14 0.00337 -0.00526 0.000001000.00000 61 D15 -0.01262 -0.00201 0.000001000.00000 62 D16 -0.16426 0.08638 0.000001000.00000 63 D17 0.00679 -0.04459 0.000001000.00000 64 D18 -0.05422 0.04536 0.000001000.00000 65 D19 -0.16359 0.05489 0.000001000.00000 66 D20 0.00747 -0.07609 0.000001000.00000 67 D21 -0.05355 0.01387 0.000001000.00000 68 D22 0.00362 -0.02105 0.000001000.00000 69 D23 -0.01250 -0.01714 0.000001000.00000 70 D24 0.00000 0.00002 0.000001000.00000 71 D25 0.01613 -0.00388 0.000001000.00000 72 D26 0.00000 0.00003 0.000001000.00000 73 D27 0.01250 0.01719 0.000001000.00000 74 D28 0.00000 0.00003 0.000001000.00000 75 D29 -0.01613 0.00394 0.000001000.00000 76 D30 -0.00362 0.02110 0.000001000.00000 77 D31 0.05355 -0.01389 0.000001000.00000 78 D32 0.05422 -0.04539 0.000001000.00000 79 D33 -0.00746 0.07607 0.000001000.00000 80 D34 -0.00679 0.04457 0.000001000.00000 81 D35 0.16359 -0.05490 0.000001000.00000 82 D36 0.16426 -0.08640 0.000001000.00000 83 D37 0.05721 -0.05492 0.000001000.00000 84 D38 -0.00434 0.06429 0.000001000.00000 85 D39 0.16640 -0.10566 0.000001000.00000 86 D40 0.05512 -0.08715 0.000001000.00000 87 D41 -0.00643 0.03206 0.000001000.00000 88 D42 0.16431 -0.13790 0.000001000.00000 RFO step: Lambda0=3.158937954D-06 Lambda=-2.16729604D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219039 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R2 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R3 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R4 4.03640 0.00000 0.00000 0.00993 0.00993 4.04633 R5 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R6 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R7 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R8 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R9 4.04874 0.00093 0.00000 0.00487 0.00487 4.05361 R10 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R11 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R12 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R13 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R14 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A2 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A3 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59590 A4 2.08925 -0.00013 0.00000 -0.00028 -0.00028 2.08897 A5 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A6 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A7 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A8 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A9 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A10 2.08836 -0.00003 0.00000 0.00081 0.00081 2.08917 A11 2.07720 -0.00006 0.00000 -0.00077 -0.00077 2.07643 A12 1.80124 0.00003 0.00000 -0.00025 -0.00025 1.80099 A13 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A14 1.75579 0.00040 0.00000 0.00307 0.00307 1.75886 A15 1.59797 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A16 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A17 1.75580 0.00040 0.00000 0.00307 0.00307 1.75887 A18 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80099 A19 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A20 2.07721 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A21 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A22 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A23 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A24 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A25 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A26 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A27 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A28 2.07317 0.00000 0.00000 0.00119 0.00119 2.07436 A29 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08898 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 -2.91264 0.00007 0.00000 -0.00433 -0.00434 -2.91697 D2 0.59571 0.00035 0.00000 -0.00201 -0.00201 0.59370 D3 -0.30164 -0.00020 0.00000 -0.00013 -0.00012 -0.30177 D4 -3.07649 0.00007 0.00000 0.00220 0.00220 -3.07428 D5 1.63874 0.00005 0.00000 -0.00332 -0.00332 1.63542 D6 -1.13610 0.00032 0.00000 -0.00100 -0.00100 -1.13710 D7 -2.09568 -0.00001 0.00000 -0.00089 -0.00089 -2.09657 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 2.01635 0.00000 0.00000 0.00064 0.00064 2.01699 D10 2.17114 -0.00001 0.00000 -0.00154 -0.00154 2.16960 D11 -2.01639 0.00000 0.00000 -0.00067 -0.00067 -2.01706 D12 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D14 2.09564 0.00001 0.00000 0.00087 0.00087 2.09650 D15 -2.17118 0.00001 0.00000 0.00152 0.00152 -2.16966 D16 3.06440 0.00012 0.00000 0.00549 0.00550 3.06990 D17 -0.59857 -0.00003 0.00000 0.00647 0.00647 -0.59210 D18 1.13498 -0.00038 0.00000 0.00148 0.00148 1.13647 D19 0.28944 0.00040 0.00000 0.00799 0.00799 0.29743 D20 2.90965 0.00024 0.00000 0.00896 0.00896 2.91861 D21 -1.63998 -0.00011 0.00000 0.00398 0.00398 -1.63600 D22 -2.09993 0.00014 0.00000 0.00194 0.00193 -2.09800 D23 2.16628 0.00014 0.00000 0.00204 0.00204 2.16832 D24 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D25 2.01696 0.00000 0.00000 -0.00012 -0.00012 2.01684 D26 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D27 -2.16632 -0.00014 0.00000 -0.00206 -0.00206 -2.16838 D28 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D29 -2.01700 0.00000 0.00000 0.00010 0.00010 -2.01690 D30 2.09989 -0.00014 0.00000 -0.00196 -0.00195 2.09794 D31 1.64000 0.00011 0.00000 -0.00397 -0.00397 1.63603 D32 -1.13496 0.00038 0.00000 -0.00147 -0.00148 -1.13644 D33 -2.90964 -0.00024 0.00000 -0.00895 -0.00895 -2.91859 D34 0.59859 0.00003 0.00000 -0.00646 -0.00646 0.59213 D35 -0.28942 -0.00040 0.00000 -0.00798 -0.00798 -0.29741 D36 -3.06439 -0.00012 0.00000 -0.00549 -0.00549 -3.06988 D37 1.13612 -0.00032 0.00000 0.00101 0.00101 1.13713 D38 -0.59569 -0.00035 0.00000 0.00201 0.00202 -0.59367 D39 3.07650 -0.00007 0.00000 -0.00220 -0.00220 3.07430 D40 -1.63872 -0.00005 0.00000 0.00333 0.00333 -1.63539 D41 2.91265 -0.00007 0.00000 0.00434 0.00434 2.91700 D42 0.30166 0.00020 0.00000 0.00013 0.00013 0.30179 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.007431 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-9.264382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897011 2.083288 -0.088025 2 1 0 0.176707 2.344520 0.664989 3 1 0 1.321324 2.918135 -0.613485 4 6 0 1.635660 0.926497 0.068815 5 1 0 2.489151 0.790344 -0.572969 6 6 0 1.101802 -0.197015 0.667921 7 1 0 1.680138 -1.100559 0.714935 8 1 0 0.392460 -0.074200 1.465236 9 6 0 -0.450918 -0.784929 -0.690302 10 1 0 -1.196511 -0.675875 0.075307 11 1 0 -0.163209 -1.798509 -0.897552 12 6 0 -0.373145 0.165926 -1.688320 13 1 0 0.228247 -0.065653 -2.550626 14 6 0 -0.652961 1.496438 -1.443772 15 1 0 -1.412314 1.742852 -0.724903 16 1 0 -0.522923 2.219898 -2.226599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074294 0.000000 3 H 1.073835 1.809331 0.000000 4 C 1.381436 2.120084 2.128606 0.000000 5 H 2.107555 3.048836 2.427542 1.076509 0.000000 6 C 2.411053 2.704665 3.375553 1.380656 2.106994 7 H 3.375635 3.759171 4.247747 2.128005 2.426667 8 H 2.705909 2.556786 3.760046 2.120597 3.049234 9 C 3.225883 3.467590 4.106024 2.803399 3.337553 10 H 3.467346 3.369902 4.441941 3.254048 4.019225 11 H 4.104601 4.440920 4.952905 3.405210 3.720555 12 C 2.801877 3.253717 3.406046 2.775119 3.134748 13 H 3.336105 4.018926 3.721602 3.134748 3.123387 14 C 2.141227 2.419600 2.570681 2.801881 3.336126 15 H 2.419605 2.195174 2.977664 3.253701 4.018929 16 H 2.570675 2.977632 2.547728 3.406066 3.721654 6 7 8 9 10 6 C 0.000000 7 H 1.073813 0.000000 8 H 1.074225 1.809552 0.000000 9 C 2.145077 2.572103 2.421315 0.000000 10 H 2.421309 2.977346 2.195163 1.074225 0.000000 11 H 2.572108 2.546601 2.977377 1.073813 1.809552 12 C 2.803403 3.405230 3.254032 1.380657 2.120600 13 H 3.337574 3.720606 4.019227 2.106995 3.049235 14 C 3.225868 4.104602 3.467295 2.411053 2.705918 15 H 3.467538 4.440876 3.369807 2.704655 2.556785 16 H 4.106025 4.952931 4.441897 3.375555 3.760052 11 12 13 14 15 11 H 0.000000 12 C 2.128002 0.000000 13 H 2.426661 1.076509 0.000000 14 C 3.375632 1.381436 2.107554 0.000000 15 H 3.759164 2.120081 3.048835 1.074294 0.000000 16 H 4.247747 2.128609 2.427548 1.073835 1.809331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070631 1.205635 0.179127 2 1 0 1.097616 1.277901 1.250648 3 1 0 1.273887 2.124034 -0.338900 4 6 0 1.387560 -0.000141 -0.415875 5 1 0 1.561694 -0.000138 -1.478207 6 6 0 1.072520 -1.205417 0.179333 7 1 0 1.273277 -2.123713 -0.339805 8 1 0 1.097552 -1.278885 1.250751 9 6 0 -1.072556 -1.205395 0.179305 10 1 0 -1.097611 -1.278898 1.250720 11 1 0 -1.273324 -2.123669 -0.339866 12 6 0 -1.387560 -0.000095 -0.415875 13 1 0 -1.561693 -0.000062 -1.478207 14 6 0 -1.070596 1.205657 0.179155 15 1 0 -1.097558 1.277887 1.250679 16 1 0 -1.273840 2.124077 -0.338839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369185 3.7575242 2.3819857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8577322910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000000 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792452 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602239 0.000042357 -0.000842394 2 1 0.000157160 0.000099836 0.000034315 3 1 0.000084647 0.000092064 0.000145230 4 6 0.000197533 -0.000054051 0.000947491 5 1 -0.000163196 -0.000003316 0.000081990 6 6 0.000351138 -0.000167371 -0.000383045 7 1 0.000103447 0.000035029 0.000232586 8 1 0.000096970 0.000040763 -0.000018923 9 6 0.000400828 -0.000148600 -0.000339646 10 1 -0.000003413 0.000003033 -0.000106796 11 1 -0.000232326 -0.000092125 -0.000060753 12 6 -0.000856533 -0.000453293 0.000025523 13 1 -0.000066030 0.000033483 0.000166984 14 6 0.000784157 0.000567270 0.000370344 15 1 -0.000078728 0.000010819 -0.000172086 16 1 -0.000173415 -0.000005898 -0.000080821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947491 RMS 0.000322441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515282 RMS 0.000153940 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22027 0.00584 0.01406 0.01543 0.01981 Eigenvalues --- 0.02663 0.03799 0.04073 0.05261 0.06240 Eigenvalues --- 0.06274 0.06410 0.06580 0.06689 0.07283 Eigenvalues --- 0.07862 0.07894 0.08273 0.08274 0.08670 Eigenvalues --- 0.09697 0.10037 0.14986 0.14992 0.15534 Eigenvalues --- 0.15865 0.19219 0.24377 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36481 0.38511 0.40696 Eigenvalues --- 0.40893 0.451441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R12 R3 1 0.62454 -0.54746 -0.18088 -0.18087 0.17250 R14 D42 D3 A6 A25 1 0.17250 0.11611 -0.11604 0.10545 0.10544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00304 -0.00250 0.00063 -0.22027 2 R2 0.00413 -0.00423 0.00000 0.00584 3 R3 0.05323 0.17250 0.00000 0.01406 4 R4 -0.58222 -0.54746 0.00010 0.01543 5 R5 0.00003 0.01827 0.00000 0.01981 6 R6 -0.05310 -0.18088 -0.00001 0.02663 7 R7 -0.00406 -0.00744 -0.00015 0.03799 8 R8 -0.00298 -0.00350 0.00000 0.04073 9 R9 0.58334 0.62454 0.00000 0.05261 10 R10 -0.00298 -0.00351 0.00000 0.06240 11 R11 -0.00406 -0.00744 0.00000 0.06274 12 R12 -0.05310 -0.18087 0.00000 0.06410 13 R13 0.00003 0.01827 0.00000 0.06580 14 R14 0.05323 0.17250 0.00019 0.06689 15 R15 0.00304 -0.00249 -0.00003 0.07283 16 R16 0.00413 -0.00423 0.00000 0.07862 17 A1 -0.02079 -0.01051 0.00016 0.07894 18 A2 -0.01438 -0.01990 0.00000 0.08273 19 A3 0.00072 0.04448 0.00008 0.08274 20 A4 -0.04405 -0.04017 0.00000 0.08670 21 A5 0.04292 -0.01148 0.00003 0.09697 22 A6 0.10955 0.10545 0.00002 0.10037 23 A7 -0.00686 0.01325 0.00000 0.14986 24 A8 0.00007 -0.03287 0.00009 0.14992 25 A9 0.00689 0.01220 0.00049 0.15534 26 A10 0.04368 0.05262 0.00000 0.15865 27 A11 0.01401 -0.00013 0.00000 0.19219 28 A12 -0.11026 -0.09339 0.00088 0.24377 29 A13 0.02053 0.01199 -0.00002 0.34421 30 A14 -0.04281 0.01630 0.00000 0.34437 31 A15 0.00014 -0.05314 0.00000 0.34437 32 A16 0.00014 -0.05317 -0.00001 0.34440 33 A17 -0.04281 0.01633 0.00000 0.34441 34 A18 -0.11027 -0.09338 0.00000 0.34441 35 A19 0.02053 0.01199 -0.00012 0.34485 36 A20 0.01401 -0.00011 0.00004 0.34495 37 A21 0.04368 0.05259 0.00000 0.34598 38 A22 0.00689 0.01220 -0.00053 0.36481 39 A23 0.00008 -0.03286 0.00000 0.38511 40 A24 -0.00686 0.01325 0.00000 0.40696 41 A25 0.10955 0.10544 -0.00044 0.40893 42 A26 0.00072 0.04450 0.00025 0.45144 43 A27 0.04292 -0.01151 0.000001000.00000 44 A28 -0.01438 -0.01992 0.000001000.00000 45 A29 -0.04405 -0.04015 0.000001000.00000 46 A30 -0.02079 -0.01051 0.000001000.00000 47 D1 0.00672 0.03386 0.000001000.00000 48 D2 0.00500 0.05345 0.000001000.00000 49 D3 -0.16415 -0.11604 0.000001000.00000 50 D4 -0.16588 -0.09644 0.000001000.00000 51 D5 -0.05472 -0.07531 0.000001000.00000 52 D6 -0.05645 -0.05572 0.000001000.00000 53 D7 -0.00340 -0.00966 0.000001000.00000 54 D8 0.00000 -0.00013 0.000001000.00000 55 D9 -0.01600 -0.00224 0.000001000.00000 56 D10 0.01260 -0.00754 0.000001000.00000 57 D11 0.01600 0.00199 0.000001000.00000 58 D12 0.00000 -0.00012 0.000001000.00000 59 D13 0.00000 -0.00012 0.000001000.00000 60 D14 0.00340 0.00941 0.000001000.00000 61 D15 -0.01260 0.00730 0.000001000.00000 62 D16 -0.16488 -0.06548 0.000001000.00000 63 D17 0.00618 0.07400 0.000001000.00000 64 D18 -0.05502 -0.04503 0.000001000.00000 65 D19 -0.16383 -0.04609 0.000001000.00000 66 D20 0.00723 0.09340 0.000001000.00000 67 D21 -0.05397 -0.02564 0.000001000.00000 68 D22 0.00340 0.03040 0.000001000.00000 69 D23 -0.01267 0.02802 0.000001000.00000 70 D24 0.00000 -0.00012 0.000001000.00000 71 D25 0.01607 0.00226 0.000001000.00000 72 D26 0.00000 -0.00012 0.000001000.00000 73 D27 0.01267 -0.02826 0.000001000.00000 74 D28 0.00000 -0.00013 0.000001000.00000 75 D29 -0.01607 -0.00251 0.000001000.00000 76 D30 -0.00340 -0.03064 0.000001000.00000 77 D31 0.05397 0.02575 0.000001000.00000 78 D32 0.05502 0.04514 0.000001000.00000 79 D33 -0.00723 -0.09330 0.000001000.00000 80 D34 -0.00618 -0.07391 0.000001000.00000 81 D35 0.16383 0.04617 0.000001000.00000 82 D36 0.16488 0.06556 0.000001000.00000 83 D37 0.05645 0.05582 0.000001000.00000 84 D38 -0.00499 -0.05336 0.000001000.00000 85 D39 0.16588 0.09651 0.000001000.00000 86 D40 0.05472 0.07542 0.000001000.00000 87 D41 -0.00672 -0.03377 0.000001000.00000 88 D42 0.16415 0.11611 0.000001000.00000 RFO step: Lambda0=1.798539276D-06 Lambda=-8.49493755D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138957 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R2 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R3 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R4 4.04633 -0.00020 0.00000 0.00045 0.00045 4.04678 R5 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R6 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R7 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R8 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R9 4.05361 0.00052 0.00000 -0.00160 -0.00160 4.05201 R10 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R11 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R12 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R13 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R14 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 A1 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 A2 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07459 A3 1.59590 -0.00003 0.00000 -0.00064 -0.00064 1.59526 A4 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08887 A5 1.76122 0.00017 0.00000 0.00072 0.00072 1.76194 A6 1.80229 0.00007 0.00000 0.00039 0.00038 1.80268 A7 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A8 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A9 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A10 2.08917 0.00000 0.00000 0.00009 0.00009 2.08925 A11 2.07643 -0.00006 0.00000 -0.00072 -0.00072 2.07571 A12 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A13 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A14 1.75886 0.00026 0.00000 0.00183 0.00183 1.76070 A15 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59378 A16 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A17 1.75887 0.00026 0.00000 0.00184 0.00184 1.76070 A18 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A19 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A20 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07572 A21 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A22 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A23 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A24 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A25 1.80229 0.00007 0.00000 0.00038 0.00038 1.80267 A26 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 A27 1.76122 0.00017 0.00000 0.00071 0.00071 1.76193 A28 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A29 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08888 A30 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 D1 -2.91697 0.00008 0.00000 0.00232 0.00232 -2.91466 D2 0.59370 0.00023 0.00000 0.00148 0.00148 0.59518 D3 -0.30177 -0.00015 0.00000 0.00166 0.00166 -0.30011 D4 -3.07428 0.00000 0.00000 0.00083 0.00083 -3.07346 D5 1.63542 0.00008 0.00000 0.00278 0.00278 1.63819 D6 -1.13710 0.00023 0.00000 0.00194 0.00194 -1.13515 D7 -2.09657 0.00001 0.00000 -0.00013 -0.00013 -2.09670 D8 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D9 2.01699 -0.00003 0.00000 -0.00048 -0.00048 2.01651 D10 2.16960 0.00004 0.00000 0.00032 0.00033 2.16992 D11 -2.01706 0.00003 0.00000 0.00044 0.00044 -2.01662 D12 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D13 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D14 2.09650 -0.00001 0.00000 0.00009 0.00009 2.09660 D15 -2.16966 -0.00004 0.00000 -0.00036 -0.00037 -2.17002 D16 3.06990 0.00003 0.00000 0.00111 0.00111 3.07100 D17 -0.59210 -0.00016 0.00000 -0.00155 -0.00155 -0.59365 D18 1.13647 -0.00028 0.00000 -0.00174 -0.00174 1.13473 D19 0.29743 0.00017 0.00000 0.00025 0.00025 0.29768 D20 2.91861 -0.00002 0.00000 -0.00240 -0.00240 2.91621 D21 -1.63600 -0.00013 0.00000 -0.00259 -0.00259 -1.63860 D22 -2.09800 0.00009 0.00000 0.00070 0.00070 -2.09729 D23 2.16832 0.00010 0.00000 0.00113 0.00113 2.16945 D24 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D25 2.01684 -0.00001 0.00000 -0.00045 -0.00045 2.01639 D26 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D27 -2.16838 -0.00010 0.00000 -0.00117 -0.00117 -2.16955 D28 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D29 -2.01690 0.00001 0.00000 0.00040 0.00040 -2.01650 D30 2.09794 -0.00009 0.00000 -0.00074 -0.00074 2.09719 D31 1.63603 0.00013 0.00000 0.00261 0.00261 1.63864 D32 -1.13644 0.00028 0.00000 0.00176 0.00176 -1.13468 D33 -2.91859 0.00002 0.00000 0.00242 0.00242 -2.91617 D34 0.59213 0.00016 0.00000 0.00156 0.00156 0.59369 D35 -0.29741 -0.00017 0.00000 -0.00024 -0.00023 -0.29764 D36 -3.06988 -0.00003 0.00000 -0.00109 -0.00109 -3.07097 D37 1.13713 -0.00023 0.00000 -0.00192 -0.00192 1.13520 D38 -0.59367 -0.00023 0.00000 -0.00147 -0.00147 -0.59514 D39 3.07430 0.00000 0.00000 -0.00081 -0.00081 3.07349 D40 -1.63539 -0.00008 0.00000 -0.00276 -0.00276 -1.63815 D41 2.91700 -0.00008 0.00000 -0.00230 -0.00230 2.91470 D42 0.30179 0.00015 0.00000 -0.00165 -0.00165 0.30014 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.006309 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-3.349225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897152 2.083787 -0.088212 2 1 0 0.176353 2.345744 0.663976 3 1 0 1.322301 2.918465 -0.613358 4 6 0 1.635573 0.926852 0.069813 5 1 0 2.490629 0.791597 -0.569949 6 6 0 1.101866 -0.197901 0.667562 7 1 0 1.681458 -1.100642 0.715875 8 1 0 0.392347 -0.075582 1.464704 9 6 0 -0.450229 -0.785591 -0.690138 10 1 0 -1.195465 -0.676854 0.075769 11 1 0 -0.164068 -1.799430 -0.898573 12 6 0 -0.374197 0.165921 -1.688168 13 1 0 0.224909 -0.066201 -2.551825 14 6 0 -0.653005 1.496871 -1.444096 15 1 0 -1.411854 1.744366 -0.725170 16 1 0 -0.523250 2.219756 -2.227561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.073879 1.809085 0.000000 4 C 1.381570 2.120285 2.128705 0.000000 5 H 2.107367 3.048577 2.427023 1.076435 0.000000 6 C 2.412302 2.706791 3.376549 1.381020 2.106942 7 H 3.376727 3.761066 4.248420 2.128435 2.426659 8 H 2.707259 2.559421 3.761312 2.120425 3.048705 9 C 3.226621 3.468644 4.107041 2.803668 3.339254 10 H 3.468007 3.371049 4.443012 3.253719 4.020024 11 H 4.106367 4.442962 4.954712 3.407212 3.724089 12 C 2.802569 3.253815 3.407318 2.776452 3.138329 13 H 3.338225 4.020101 3.724265 3.138329 3.130038 14 C 2.141466 2.419171 2.571553 2.802575 3.338260 15 H 2.419180 2.194033 2.977685 3.253788 4.020104 16 H 2.571545 2.977634 2.549491 3.407351 3.724350 6 7 8 9 10 6 C 0.000000 7 H 1.073873 0.000000 8 H 1.074157 1.809227 0.000000 9 C 2.144232 2.572979 2.420205 0.000000 10 H 2.420196 2.977587 2.193585 1.074157 0.000000 11 H 2.572987 2.549650 2.977638 1.073873 1.809226 12 C 2.803674 3.407245 3.253692 1.381021 2.120430 13 H 3.339289 3.724173 4.020028 2.106944 3.048706 14 C 3.226596 4.106369 3.467922 2.412302 2.707274 15 H 3.468558 4.442889 3.370890 2.706775 2.559421 16 H 4.107044 4.954755 4.442940 3.376553 3.761323 11 12 13 14 15 11 H 0.000000 12 C 2.128431 0.000000 13 H 2.426650 1.076435 0.000000 14 C 3.376723 1.381569 2.107366 0.000000 15 H 3.761055 2.120280 3.048576 1.074226 0.000000 16 H 4.248421 2.128708 2.427032 1.073879 1.809086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070763 1.206202 0.178812 2 1 0 1.097066 1.279560 1.250207 3 1 0 1.274785 2.124217 -0.339686 4 6 0 1.388226 -0.000125 -0.415098 5 1 0 1.565019 -0.000145 -1.476915 6 6 0 1.072086 -1.206100 0.178952 7 1 0 1.274785 -2.124203 -0.339895 8 1 0 1.096743 -1.279861 1.250290 9 6 0 -1.072146 -1.206063 0.178906 10 1 0 -1.096842 -1.279881 1.250239 11 1 0 -1.274864 -2.124131 -0.339997 12 6 0 -1.388226 -0.000048 -0.415098 13 1 0 -1.565019 -0.000018 -1.476915 14 6 0 -1.070703 1.206239 0.178859 15 1 0 -1.096967 1.279540 1.250258 16 1 0 -1.274706 2.124290 -0.339584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345083 3.7568659 2.3803277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8175713788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797276 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421702 -0.000197579 -0.000622551 2 1 0.000091142 0.000064669 0.000053776 3 1 0.000086816 0.000038435 0.000126960 4 6 0.000226119 0.000001680 0.000842221 5 1 -0.000153282 -0.000028550 -0.000030886 6 6 0.000208872 0.000085729 -0.000393212 7 1 0.000085458 0.000070195 0.000133596 8 1 0.000040265 0.000027322 0.000033318 9 6 0.000316655 0.000126510 -0.000298976 10 1 -0.000043127 -0.000003839 -0.000039772 11 1 -0.000154918 -0.000020845 -0.000076081 12 6 -0.000783516 -0.000380802 -0.000040878 13 1 0.000046996 0.000047252 0.000144306 14 6 0.000669054 0.000215371 0.000331580 15 1 -0.000079580 0.000000489 -0.000095616 16 1 -0.000135252 -0.000046038 -0.000067783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842221 RMS 0.000263766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364214 RMS 0.000099395 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20647 0.00584 0.01405 0.01473 0.01980 Eigenvalues --- 0.02054 0.03562 0.04069 0.05259 0.06127 Eigenvalues --- 0.06256 0.06276 0.06412 0.06584 0.07242 Eigenvalues --- 0.07604 0.07857 0.08243 0.08275 0.08675 Eigenvalues --- 0.09712 0.10035 0.12359 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22465 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35806 0.38512 0.40356 Eigenvalues --- 0.40702 0.454611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R12 R3 1 0.61418 -0.55366 -0.17784 -0.17782 0.17530 R14 A6 A25 D2 D38 1 0.17529 0.11856 0.11851 0.09329 -0.09288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00303 -0.00287 0.00055 -0.20647 2 R2 0.00412 -0.00391 0.00000 0.00584 3 R3 0.05319 0.17530 0.00000 0.01405 4 R4 -0.58249 -0.55366 -0.00024 0.01473 5 R5 0.00002 0.02015 0.00000 0.01980 6 R6 -0.05311 -0.17784 -0.00023 0.02054 7 R7 -0.00407 -0.00712 0.00011 0.03562 8 R8 -0.00299 -0.00353 0.00000 0.04069 9 R9 0.58323 0.61418 0.00000 0.05259 10 R10 -0.00299 -0.00353 -0.00015 0.06127 11 R11 -0.00407 -0.00712 0.00007 0.06256 12 R12 -0.05311 -0.17782 0.00000 0.06276 13 R13 0.00002 0.02015 0.00000 0.06412 14 R14 0.05319 0.17529 0.00000 0.06584 15 R15 0.00303 -0.00287 -0.00006 0.07242 16 R16 0.00412 -0.00391 0.00010 0.07604 17 A1 -0.02079 -0.01623 0.00000 0.07857 18 A2 -0.01436 -0.01410 0.00003 0.08243 19 A3 0.00052 0.04049 0.00000 0.08275 20 A4 -0.04415 -0.04676 0.00000 0.08675 21 A5 0.04296 -0.00833 0.00000 0.09712 22 A6 0.10967 0.11856 0.00003 0.10035 23 A7 -0.00683 0.00725 0.00044 0.12359 24 A8 0.00004 -0.02168 0.00000 0.14993 25 A9 0.00686 0.00908 -0.00002 0.15015 26 A10 0.04394 0.05946 0.00000 0.15873 27 A11 0.01409 -0.01833 0.00000 0.19231 28 A12 -0.11014 -0.07944 0.00024 0.22465 29 A13 0.02062 0.00220 -0.00001 0.34418 30 A14 -0.04287 0.06146 0.00000 0.34437 31 A15 0.00003 -0.07297 0.00000 0.34437 32 A16 0.00003 -0.07306 -0.00001 0.34439 33 A17 -0.04287 0.06155 0.00000 0.34441 34 A18 -0.11014 -0.07938 0.00000 0.34441 35 A19 0.02062 0.00219 -0.00002 0.34487 36 A20 0.01409 -0.01827 0.00001 0.34507 37 A21 0.04394 0.05938 0.00000 0.34598 38 A22 0.00686 0.00909 -0.00022 0.35806 39 A23 0.00005 -0.02167 0.00000 0.38512 40 A24 -0.00683 0.00723 -0.00022 0.40356 41 A25 0.10967 0.11851 0.00000 0.40702 42 A26 0.00052 0.04058 -0.00023 0.45461 43 A27 0.04296 -0.00842 0.000001000.00000 44 A28 -0.01436 -0.01416 0.000001000.00000 45 A29 -0.04415 -0.04669 0.000001000.00000 46 A30 -0.02079 -0.01622 0.000001000.00000 47 D1 0.00682 0.07911 0.000001000.00000 48 D2 0.00522 0.09329 0.000001000.00000 49 D3 -0.16404 -0.08580 0.000001000.00000 50 D4 -0.16563 -0.07163 0.000001000.00000 51 D5 -0.05448 -0.03507 0.000001000.00000 52 D6 -0.05608 -0.02089 0.000001000.00000 53 D7 -0.00333 -0.01705 0.000001000.00000 54 D8 0.00000 -0.00054 0.000001000.00000 55 D9 -0.01606 -0.00901 0.000001000.00000 56 D10 0.01273 -0.00856 0.000001000.00000 57 D11 0.01606 0.00795 0.000001000.00000 58 D12 0.00000 -0.00052 0.000001000.00000 59 D13 0.00000 -0.00050 0.000001000.00000 60 D14 0.00333 0.01601 0.000001000.00000 61 D15 -0.01273 0.00755 0.000001000.00000 62 D16 -0.16498 -0.03008 0.000001000.00000 63 D17 0.00600 0.06130 0.000001000.00000 64 D18 -0.05513 -0.07879 0.000001000.00000 65 D19 -0.16383 -0.01554 0.000001000.00000 66 D20 0.00715 0.07585 0.000001000.00000 67 D21 -0.05398 -0.06425 0.000001000.00000 68 D22 0.00331 0.05231 0.000001000.00000 69 D23 -0.01280 0.05921 0.000001000.00000 70 D24 0.00000 -0.00049 0.000001000.00000 71 D25 0.01611 -0.00742 0.000001000.00000 72 D26 0.00000 -0.00052 0.000001000.00000 73 D27 0.01280 -0.06022 0.000001000.00000 74 D28 0.00000 -0.00054 0.000001000.00000 75 D29 -0.01611 0.00636 0.000001000.00000 76 D30 -0.00331 -0.05334 0.000001000.00000 77 D31 0.05398 0.06472 0.000001000.00000 78 D32 0.05513 0.07927 0.000001000.00000 79 D33 -0.00715 -0.07543 0.000001000.00000 80 D34 -0.00600 -0.06089 0.000001000.00000 81 D35 0.16383 0.01590 0.000001000.00000 82 D36 0.16498 0.03044 0.000001000.00000 83 D37 0.05608 0.02136 0.000001000.00000 84 D38 -0.00522 -0.09288 0.000001000.00000 85 D39 0.16564 0.07199 0.000001000.00000 86 D40 0.05448 0.03552 0.000001000.00000 87 D41 -0.00682 -0.07871 0.000001000.00000 88 D42 0.16404 0.08615 0.000001000.00000 RFO step: Lambda0=1.454090641D-06 Lambda=-9.61167723D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172711 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R3 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R4 4.04678 -0.00014 0.00000 -0.00215 -0.00215 4.04464 R5 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R6 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R7 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R8 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R9 4.05201 0.00036 0.00000 -0.00703 -0.00703 4.04498 R10 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R11 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R12 2.60975 -0.00029 0.00000 0.00055 0.00055 2.61030 R13 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R14 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 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 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 A2 2.07459 -0.00001 0.00000 0.00019 0.00019 2.07478 A3 1.59526 -0.00002 0.00000 -0.00042 -0.00042 1.59484 A4 2.08887 -0.00006 0.00000 -0.00075 -0.00076 2.08812 A5 1.76194 0.00011 0.00000 0.00116 0.00116 1.76310 A6 1.80268 0.00009 0.00000 0.00166 0.00166 1.80433 A7 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05054 A8 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A9 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A10 2.08925 -0.00004 0.00000 -0.00060 -0.00061 2.08864 A11 2.07571 -0.00003 0.00000 -0.00168 -0.00169 2.07402 A12 1.80174 0.00002 0.00000 0.00251 0.00251 1.80425 A13 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A14 1.76070 0.00016 0.00000 0.00373 0.00373 1.76443 A15 1.59378 -0.00005 0.00000 0.00063 0.00064 1.59441 A16 1.59377 -0.00005 0.00000 0.00062 0.00062 1.59439 A17 1.76070 0.00016 0.00000 0.00374 0.00374 1.76445 A18 1.80174 0.00002 0.00000 0.00252 0.00252 1.80426 A19 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A20 2.07572 -0.00003 0.00000 -0.00167 -0.00168 2.07404 A21 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08862 A22 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A23 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A24 2.05082 -0.00007 0.00000 -0.00028 -0.00029 2.05053 A25 1.80267 0.00009 0.00000 0.00165 0.00165 1.80432 A26 1.59527 -0.00002 0.00000 -0.00041 -0.00041 1.59486 A27 1.76193 0.00011 0.00000 0.00115 0.00115 1.76308 A28 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07476 A29 2.08888 -0.00006 0.00000 -0.00074 -0.00074 2.08814 A30 2.00262 -0.00002 0.00000 -0.00068 -0.00069 2.00193 D1 -2.91466 0.00004 0.00000 0.00268 0.00268 -2.91197 D2 0.59518 0.00019 0.00000 0.00506 0.00506 0.60024 D3 -0.30011 -0.00016 0.00000 -0.00011 -0.00011 -0.30022 D4 -3.07346 -0.00001 0.00000 0.00226 0.00226 -3.07120 D5 1.63819 0.00002 0.00000 0.00214 0.00214 1.64033 D6 -1.13515 0.00016 0.00000 0.00451 0.00451 -1.13065 D7 -2.09670 0.00001 0.00000 -0.00043 -0.00043 -2.09713 D8 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00015 D9 2.01651 -0.00001 0.00000 -0.00075 -0.00075 2.01576 D10 2.16992 0.00001 0.00000 0.00023 0.00023 2.17015 D11 -2.01662 0.00001 0.00000 0.00057 0.00057 -2.01605 D12 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D13 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00013 D14 2.09660 -0.00001 0.00000 0.00026 0.00026 2.09685 D15 -2.17002 -0.00001 0.00000 -0.00040 -0.00040 -2.17042 D16 3.07100 0.00001 0.00000 0.00213 0.00213 3.07313 D17 -0.59365 -0.00014 0.00000 -0.00569 -0.00569 -0.59934 D18 1.13473 -0.00020 0.00000 -0.00399 -0.00399 1.13074 D19 0.29768 0.00015 0.00000 0.00450 0.00450 0.30218 D20 2.91621 0.00000 0.00000 -0.00332 -0.00332 2.91289 D21 -1.63860 -0.00005 0.00000 -0.00162 -0.00162 -1.64022 D22 -2.09729 0.00004 0.00000 0.00107 0.00107 -2.09622 D23 2.16945 0.00004 0.00000 0.00179 0.00180 2.17125 D24 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00013 D25 2.01639 0.00000 0.00000 -0.00082 -0.00082 2.01557 D26 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D27 -2.16955 -0.00004 0.00000 -0.00197 -0.00197 -2.17152 D28 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00015 D29 -2.01650 0.00000 0.00000 0.00063 0.00064 -2.01586 D30 2.09719 -0.00004 0.00000 -0.00124 -0.00125 2.09594 D31 1.63864 0.00005 0.00000 0.00170 0.00170 1.64034 D32 -1.13468 0.00020 0.00000 0.00407 0.00407 -1.13061 D33 -2.91617 0.00000 0.00000 0.00339 0.00339 -2.91278 D34 0.59369 0.00014 0.00000 0.00576 0.00576 0.59945 D35 -0.29764 -0.00015 0.00000 -0.00444 -0.00444 -0.30208 D36 -3.07097 -0.00001 0.00000 -0.00207 -0.00207 -3.07303 D37 1.13520 -0.00016 0.00000 -0.00443 -0.00443 1.13077 D38 -0.59514 -0.00019 0.00000 -0.00499 -0.00499 -0.60013 D39 3.07349 0.00001 0.00000 -0.00220 -0.00220 3.07130 D40 -1.63815 -0.00002 0.00000 -0.00206 -0.00206 -1.64020 D41 2.91470 -0.00004 0.00000 -0.00262 -0.00262 2.91208 D42 0.30014 0.00016 0.00000 0.00017 0.00017 0.30032 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007579 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-4.078364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896935 2.083332 -0.088658 2 1 0 0.175779 2.346168 0.662904 3 1 0 1.323122 2.917978 -0.613080 4 6 0 1.636132 0.927493 0.071407 5 1 0 2.492785 0.793284 -0.566427 6 6 0 1.101060 -0.198697 0.665885 7 1 0 1.682783 -1.099923 0.717367 8 1 0 0.391944 -0.076178 1.463503 9 6 0 -0.448289 -0.785400 -0.689510 10 1 0 -1.194089 -0.676931 0.076039 11 1 0 -0.165644 -1.799860 -0.899852 12 6 0 -0.375941 0.165712 -1.688594 13 1 0 0.220898 -0.066755 -2.553719 14 6 0 -0.652451 1.496722 -1.443761 15 1 0 -1.411011 1.745248 -0.724861 16 1 0 -0.523495 2.218963 -2.227995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073912 1.808728 0.000000 4 C 1.381302 2.120174 2.128033 0.000000 5 H 2.106946 3.048150 2.425821 1.076428 0.000000 6 C 2.412190 2.707857 3.376199 1.381308 2.107017 7 H 3.376440 3.761591 4.247701 2.128346 2.426615 8 H 2.706973 2.560361 3.760885 2.119739 3.047969 9 C 3.224946 3.467737 4.105940 2.803178 3.340256 10 H 3.466780 3.370471 4.442365 3.253360 4.020863 11 H 4.106859 4.443909 4.955467 3.410014 3.728648 12 C 2.803084 3.253971 3.408594 2.779632 3.143676 13 H 3.340123 4.021305 3.726876 3.143677 3.138545 14 C 2.140330 2.417759 2.571553 2.803099 3.340216 15 H 2.417782 2.192007 2.977125 3.253897 4.021313 16 H 2.571533 2.976989 2.550798 3.408685 3.727106 6 7 8 9 10 6 C 0.000000 7 H 1.073900 0.000000 8 H 1.074267 1.808601 0.000000 9 C 2.140513 2.572876 2.417529 0.000000 10 H 2.417506 2.977686 2.191223 1.074267 0.000000 11 H 2.572896 2.553818 2.977822 1.073900 1.808600 12 C 2.803194 3.410106 3.253286 1.381311 2.119751 13 H 3.340351 3.728880 4.020872 2.107021 3.047972 14 C 3.224880 4.106866 3.466548 2.412190 2.707016 15 H 3.467506 4.443712 3.370040 2.707816 2.560361 16 H 4.105947 4.955585 4.442168 3.376210 3.760914 11 12 13 14 15 11 H 0.000000 12 C 2.128336 0.000000 13 H 2.426591 1.076428 0.000000 14 C 3.376429 1.381300 2.106942 0.000000 15 H 3.761563 2.120162 3.048147 1.074242 0.000000 16 H 4.247701 2.128043 2.425845 1.073911 1.808730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070246 1.205998 0.178420 2 1 0 1.096138 1.280573 1.249757 3 1 0 1.275504 2.123582 -0.340419 4 6 0 1.389816 -0.000097 -0.414206 5 1 0 1.569272 -0.000033 -1.475570 6 6 0 1.070175 -1.206192 0.178395 7 1 0 1.276804 -2.124119 -0.339268 8 1 0 1.095478 -1.279788 1.249840 9 6 0 -1.070338 -1.206092 0.178271 10 1 0 -1.095745 -1.279842 1.249702 11 1 0 -1.277015 -2.123923 -0.339544 12 6 0 -1.389816 0.000110 -0.414206 13 1 0 -1.569274 0.000312 -1.475570 14 6 0 -1.070084 1.206098 0.178545 15 1 0 -1.095870 1.280519 1.249896 16 1 0 -1.275293 2.123778 -0.340144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363843 3.7575865 2.3802752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8358857103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000000 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801406 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036951 0.000087193 -0.000190077 2 1 0.000018608 -0.000016185 -0.000004051 3 1 0.000032802 0.000046618 0.000070644 4 6 0.000165526 0.000053070 0.000200105 5 1 -0.000133571 -0.000034816 -0.000057794 6 6 -0.000060395 -0.000088387 0.000030663 7 1 0.000021252 -0.000010976 -0.000020729 8 1 0.000025575 -0.000024231 -0.000000019 9 6 0.000010613 -0.000061710 0.000092670 10 1 0.000009008 -0.000029421 -0.000014939 11 1 0.000020841 -0.000011186 -0.000019495 12 6 -0.000212385 -0.000090450 -0.000130375 13 1 0.000073263 0.000043375 0.000123139 14 6 0.000140599 0.000154303 -0.000034511 15 1 0.000008489 -0.000018836 -0.000013037 16 1 -0.000083273 0.000001640 -0.000032195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212385 RMS 0.000081893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142839 RMS 0.000044867 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20625 0.00583 0.01401 0.01560 0.01836 Eigenvalues --- 0.01982 0.03891 0.04073 0.05259 0.06224 Eigenvalues --- 0.06253 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07596 0.07850 0.08238 0.08281 0.08683 Eigenvalues --- 0.09742 0.10046 0.12401 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22432 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35816 0.38514 0.40362 Eigenvalues --- 0.40706 0.458081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R12 R14 1 0.59220 -0.58044 -0.17804 -0.17804 0.17609 R3 A6 A25 D42 D3 1 0.17609 0.11832 0.11831 0.09805 -0.09797 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 -0.00193 -0.00003 -0.20625 2 R2 0.00409 -0.00383 0.00000 0.00583 3 R3 0.05313 0.17609 0.00000 0.01401 4 R4 -0.58301 -0.58044 -0.00005 0.01560 5 R5 0.00000 0.02069 -0.00006 0.01836 6 R6 -0.05314 -0.17804 0.00000 0.01982 7 R7 -0.00410 -0.00705 0.00009 0.03891 8 R8 -0.00301 -0.00306 0.00000 0.04073 9 R9 0.58286 0.59220 0.00000 0.05259 10 R10 -0.00301 -0.00306 0.00004 0.06224 11 R11 -0.00410 -0.00705 0.00000 0.06253 12 R12 -0.05314 -0.17804 0.00000 0.06275 13 R13 0.00000 0.02069 0.00000 0.06420 14 R14 0.05312 0.17609 0.00000 0.06595 15 R15 0.00301 -0.00193 0.00001 0.07257 16 R16 0.00409 -0.00383 0.00004 0.07596 17 A1 -0.02086 -0.01676 0.00000 0.07850 18 A2 -0.01445 -0.01810 0.00003 0.08238 19 A3 0.00018 0.05060 0.00000 0.08281 20 A4 -0.04442 -0.04630 0.00000 0.08683 21 A5 0.04300 -0.01076 -0.00002 0.09742 22 A6 0.10998 0.11832 0.00002 0.10046 23 A7 -0.00678 0.01036 0.00016 0.12401 24 A8 -0.00003 -0.03031 0.00000 0.14982 25 A9 0.00679 0.01139 -0.00002 0.15004 26 A10 0.04456 0.05689 0.00000 0.15904 27 A11 0.01444 -0.01559 0.00000 0.19247 28 A12 -0.10988 -0.08031 0.00024 0.22432 29 A13 0.02089 0.00304 0.00000 0.34418 30 A14 -0.04295 0.04867 0.00000 0.34437 31 A15 -0.00034 -0.05920 0.00000 0.34437 32 A16 -0.00034 -0.05922 -0.00001 0.34439 33 A17 -0.04295 0.04868 0.00000 0.34441 34 A18 -0.10989 -0.08029 0.00000 0.34441 35 A19 0.02089 0.00304 -0.00002 0.34491 36 A20 0.01444 -0.01558 -0.00003 0.34516 37 A21 0.04456 0.05689 0.00000 0.34598 38 A22 0.00679 0.01140 -0.00014 0.35816 39 A23 -0.00001 -0.03030 0.00000 0.38514 40 A24 -0.00679 0.01034 0.00001 0.40362 41 A25 0.10998 0.11831 0.00000 0.40706 42 A26 0.00018 0.05061 0.00023 0.45808 43 A27 0.04300 -0.01077 0.000001000.00000 44 A28 -0.01445 -0.01810 0.000001000.00000 45 A29 -0.04442 -0.04630 0.000001000.00000 46 A30 -0.02086 -0.01676 0.000001000.00000 47 D1 0.00700 0.07454 0.000001000.00000 48 D2 0.00568 0.09771 0.000001000.00000 49 D3 -0.16377 -0.09797 0.000001000.00000 50 D4 -0.16509 -0.07480 0.000001000.00000 51 D5 -0.05411 -0.05027 0.000001000.00000 52 D6 -0.05543 -0.02711 0.000001000.00000 53 D7 -0.00326 -0.01553 0.000001000.00000 54 D8 0.00000 -0.00011 0.000001000.00000 55 D9 -0.01622 -0.00709 0.000001000.00000 56 D10 0.01296 -0.00855 0.000001000.00000 57 D11 0.01622 0.00687 0.000001000.00000 58 D12 0.00000 -0.00011 0.000001000.00000 59 D13 -0.00001 -0.00011 0.000001000.00000 60 D14 0.00326 0.01531 0.000001000.00000 61 D15 -0.01296 0.00833 0.000001000.00000 62 D16 -0.16524 -0.04186 0.000001000.00000 63 D17 0.00550 0.05021 0.000001000.00000 64 D18 -0.05561 -0.07311 0.000001000.00000 65 D19 -0.16381 -0.01849 0.000001000.00000 66 D20 0.00692 0.07359 0.000001000.00000 67 D21 -0.05419 -0.04973 0.000001000.00000 68 D22 0.00321 0.04646 0.000001000.00000 69 D23 -0.01301 0.05106 0.000001000.00000 70 D24 0.00001 -0.00010 0.000001000.00000 71 D25 0.01622 -0.00470 0.000001000.00000 72 D26 0.00000 -0.00011 0.000001000.00000 73 D27 0.01302 -0.05127 0.000001000.00000 74 D28 0.00000 -0.00011 0.000001000.00000 75 D29 -0.01622 0.00448 0.000001000.00000 76 D30 -0.00320 -0.04668 0.000001000.00000 77 D31 0.05419 0.04983 0.000001000.00000 78 D32 0.05561 0.07321 0.000001000.00000 79 D33 -0.00692 -0.07349 0.000001000.00000 80 D34 -0.00550 -0.05011 0.000001000.00000 81 D35 0.16381 0.01857 0.000001000.00000 82 D36 0.16523 0.04195 0.000001000.00000 83 D37 0.05543 0.02720 0.000001000.00000 84 D38 -0.00567 -0.09762 0.000001000.00000 85 D39 0.16510 0.07489 0.000001000.00000 86 D40 0.05411 0.05037 0.000001000.00000 87 D41 -0.00700 -0.07445 0.000001000.00000 88 D42 0.16377 0.09805 0.000001000.00000 RFO step: Lambda0=4.347436675D-09 Lambda=-1.31435886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051987 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R2 2.02940 0.00001 0.00000 0.00005 0.00005 2.02944 R3 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R4 4.04464 0.00004 0.00000 -0.00084 -0.00084 4.04380 R5 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R6 2.61029 0.00011 0.00000 0.00037 0.00037 2.61066 R7 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R8 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R9 4.04498 0.00000 0.00000 -0.00107 -0.00107 4.04392 R10 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R11 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R12 2.61030 0.00011 0.00000 0.00037 0.00037 2.61067 R13 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R14 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 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 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A2 2.07478 -0.00002 0.00000 -0.00026 -0.00026 2.07452 A3 1.59484 0.00002 0.00000 0.00036 0.00036 1.59520 A4 2.08812 0.00001 0.00000 0.00009 0.00009 2.08821 A5 1.76310 0.00005 0.00000 0.00032 0.00031 1.76341 A6 1.80433 -0.00003 0.00000 0.00008 0.00008 1.80442 A7 2.05054 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A8 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A9 2.05064 -0.00007 0.00000 -0.00040 -0.00040 2.05024 A10 2.08864 -0.00002 0.00000 -0.00017 -0.00017 2.08847 A11 2.07402 0.00002 0.00000 0.00006 0.00006 2.07409 A12 1.80425 -0.00002 0.00000 0.00013 0.00013 1.80438 A13 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A14 1.76443 0.00001 0.00000 -0.00002 -0.00002 1.76440 A15 1.59441 0.00002 0.00000 0.00053 0.00053 1.59494 A16 1.59439 0.00002 0.00000 0.00052 0.00052 1.59491 A17 1.76445 0.00001 0.00000 -0.00002 -0.00002 1.76443 A18 1.80426 -0.00002 0.00000 0.00013 0.00013 1.80440 A19 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A20 2.07404 0.00002 0.00000 0.00007 0.00007 2.07411 A21 2.08862 -0.00002 0.00000 -0.00017 -0.00017 2.08845 A22 2.05064 -0.00008 0.00000 -0.00041 -0.00041 2.05024 A23 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A24 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A25 1.80432 -0.00003 0.00000 0.00008 0.00008 1.80440 A26 1.59486 0.00002 0.00000 0.00036 0.00036 1.59523 A27 1.76308 0.00005 0.00000 0.00031 0.00031 1.76339 A28 2.07476 -0.00002 0.00000 -0.00026 -0.00026 2.07450 A29 2.08814 0.00001 0.00000 0.00009 0.00009 2.08823 A30 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 -2.91197 -0.00003 0.00000 -0.00108 -0.00108 -2.91305 D2 0.60024 0.00002 0.00000 0.00076 0.00076 0.60099 D3 -0.30022 -0.00008 0.00000 -0.00196 -0.00196 -0.30218 D4 -3.07120 -0.00002 0.00000 -0.00013 -0.00013 -3.07133 D5 1.64033 -0.00003 0.00000 -0.00147 -0.00147 1.63886 D6 -1.13065 0.00003 0.00000 0.00036 0.00036 -1.13029 D7 -2.09713 0.00002 0.00000 0.00017 0.00017 -2.09696 D8 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D9 2.01576 0.00000 0.00000 -0.00009 -0.00009 2.01567 D10 2.17015 0.00002 0.00000 0.00028 0.00028 2.17043 D11 -2.01605 0.00000 0.00000 0.00013 0.00013 -2.01592 D12 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D13 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D14 2.09685 -0.00002 0.00000 -0.00013 -0.00013 2.09672 D15 -2.17042 -0.00002 0.00000 -0.00024 -0.00024 -2.17066 D16 3.07313 -0.00004 0.00000 -0.00038 -0.00038 3.07276 D17 -0.59934 -0.00004 0.00000 -0.00108 -0.00108 -0.60042 D18 1.13074 -0.00002 0.00000 -0.00036 -0.00036 1.13038 D19 0.30218 0.00002 0.00000 0.00146 0.00146 0.30364 D20 2.91289 0.00002 0.00000 0.00075 0.00075 2.91364 D21 -1.64022 0.00004 0.00000 0.00148 0.00148 -1.63874 D22 -2.09622 -0.00002 0.00000 -0.00022 -0.00022 -2.09644 D23 2.17125 -0.00003 0.00000 -0.00012 -0.00012 2.17112 D24 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D25 2.01557 0.00000 0.00000 -0.00008 -0.00008 2.01550 D26 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D27 -2.17152 0.00003 0.00000 0.00016 0.00016 -2.17136 D28 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D29 -2.01586 0.00000 0.00000 0.00012 0.00012 -2.01574 D30 2.09594 0.00002 0.00000 0.00026 0.00026 2.09621 D31 1.64034 -0.00004 0.00000 -0.00150 -0.00150 1.63885 D32 -1.13061 0.00002 0.00000 0.00034 0.00034 -1.13027 D33 -2.91278 -0.00002 0.00000 -0.00078 -0.00078 -2.91355 D34 0.59945 0.00003 0.00000 0.00106 0.00106 0.60051 D35 -0.30208 -0.00002 0.00000 -0.00149 -0.00149 -0.30356 D36 -3.07303 0.00004 0.00000 0.00035 0.00035 -3.07268 D37 1.13077 -0.00003 0.00000 -0.00038 -0.00038 1.13039 D38 -0.60013 -0.00002 0.00000 -0.00078 -0.00078 -0.60090 D39 3.07130 0.00002 0.00000 0.00011 0.00011 3.07140 D40 -1.64020 0.00003 0.00000 0.00145 0.00145 -1.63875 D41 2.91208 0.00003 0.00000 0.00106 0.00106 2.91314 D42 0.30032 0.00008 0.00000 0.00194 0.00194 0.30226 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-6.549892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896774 2.083558 -0.088926 2 1 0 0.175911 2.346591 0.662812 3 1 0 1.323191 2.918272 -0.613098 4 6 0 1.635965 0.927500 0.071503 5 1 0 2.491747 0.792813 -0.567336 6 6 0 1.100809 -0.198962 0.665844 7 1 0 1.682692 -1.100141 0.717085 8 1 0 0.392180 -0.076668 1.463908 9 6 0 -0.448145 -0.785502 -0.689182 10 1 0 -1.194277 -0.677545 0.076095 11 1 0 -0.165334 -1.799912 -0.899726 12 6 0 -0.376023 0.165746 -1.688423 13 1 0 0.221971 -0.066452 -2.552775 14 6 0 -0.652277 1.497071 -1.443762 15 1 0 -1.411106 1.745602 -0.725185 16 1 0 -0.523560 2.219186 -2.228184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074216 0.000000 3 H 1.073935 1.808596 0.000000 4 C 1.381524 2.120194 2.128305 0.000000 5 H 2.106855 3.048047 2.425942 1.076392 0.000000 6 C 2.412717 2.708373 3.376729 1.381503 2.106907 7 H 3.376871 3.762087 4.248091 2.128447 2.426434 8 H 2.707855 2.561388 3.761702 2.119940 3.047972 9 C 3.224999 3.468045 4.106259 2.802951 3.338995 10 H 3.467479 3.371505 4.443257 3.253684 4.020289 11 H 4.106922 4.444261 4.955716 3.409800 3.727302 12 C 2.802928 3.254077 3.408820 2.779515 3.142317 13 H 3.338930 4.020559 3.726072 3.142317 3.135631 14 C 2.139885 2.417692 2.571437 2.802944 3.339010 15 H 2.417716 2.192338 2.977264 3.254020 4.020570 16 H 2.571414 2.977138 2.551022 3.408895 3.726262 6 7 8 9 10 6 C 0.000000 7 H 1.073935 0.000000 8 H 1.074252 1.808498 0.000000 9 C 2.139949 2.572362 2.417516 0.000000 10 H 2.417492 2.977651 2.191785 1.074251 0.000000 11 H 2.572386 2.553224 2.977777 1.073936 1.808496 12 C 2.802966 3.409875 3.253627 1.381505 2.119953 13 H 3.339075 3.727493 4.020301 2.106910 3.047975 14 C 3.224946 4.106927 3.467288 2.412717 2.707893 15 H 3.467854 4.444096 3.371148 2.708335 2.561388 16 H 4.106265 4.955814 4.443092 3.376739 3.761730 11 12 13 14 15 11 H 0.000000 12 C 2.128437 0.000000 13 H 2.426409 1.076392 0.000000 14 C 3.376860 1.381522 2.106852 0.000000 15 H 3.762059 2.120181 3.048043 1.074217 0.000000 16 H 4.248091 2.128315 2.425967 1.073935 1.808598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070006 1.206295 0.178384 2 1 0 1.096274 1.280929 1.249682 3 1 0 1.275596 2.123874 -0.340383 4 6 0 1.389758 -0.000089 -0.414075 5 1 0 1.567815 -0.000038 -1.475637 6 6 0 1.069911 -1.206422 0.178384 7 1 0 1.276527 -2.124217 -0.339592 8 1 0 1.095788 -1.280459 1.249770 9 6 0 -1.070038 -1.206344 0.178279 10 1 0 -1.095997 -1.280515 1.249653 11 1 0 -1.276697 -2.124058 -0.339826 12 6 0 -1.389758 0.000077 -0.414075 13 1 0 -1.567816 0.000241 -1.475637 14 6 0 -1.069879 1.206372 0.178489 15 1 0 -1.096064 1.280873 1.249799 16 1 0 -1.275426 2.124033 -0.340150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349102 3.7587302 2.3802620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300060503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802218 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053958 -0.000078378 -0.000078976 2 1 -0.000012913 -0.000008198 0.000013002 3 1 0.000034346 0.000005626 0.000043556 4 6 -0.000006218 0.000056946 0.000112613 5 1 -0.000054447 -0.000018397 -0.000021963 6 6 0.000008714 0.000052681 -0.000001062 7 1 0.000013731 0.000009995 -0.000037091 8 1 0.000000842 -0.000006070 0.000003193 9 6 -0.000019926 0.000041609 -0.000026751 10 1 -0.000000594 -0.000005320 0.000001815 11 1 0.000028519 0.000015481 -0.000022581 12 6 -0.000125439 0.000010743 0.000008616 13 1 0.000030030 0.000013709 0.000051905 14 6 0.000100467 -0.000060506 -0.000037644 15 1 -0.000008232 -0.000005272 0.000016603 16 1 -0.000042838 -0.000024648 -0.000025234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125439 RMS 0.000042300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095306 RMS 0.000024689 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20310 0.00583 0.01401 0.01419 0.01764 Eigenvalues --- 0.01983 0.03802 0.04074 0.05261 0.06120 Eigenvalues --- 0.06180 0.06273 0.06422 0.06597 0.07255 Eigenvalues --- 0.07554 0.07850 0.08222 0.08280 0.08682 Eigenvalues --- 0.09749 0.10099 0.11285 0.14974 0.14994 Eigenvalues --- 0.15906 0.19251 0.22053 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34534 0.34598 0.35671 0.38513 0.40349 Eigenvalues --- 0.40707 0.464191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R6 R12 R3 1 0.60554 -0.57016 -0.17771 -0.17771 0.17686 R14 A6 A25 D2 D38 1 0.17686 0.11773 0.11772 0.09532 -0.09523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 -0.00193 -0.00003 -0.20310 2 R2 0.00409 -0.00377 0.00000 0.00583 3 R3 0.05312 0.17686 0.00000 0.01401 4 R4 -0.58302 -0.57016 0.00006 0.01419 5 R5 0.00000 0.02088 0.00000 0.01764 6 R6 -0.05313 -0.17771 0.00000 0.01983 7 R7 -0.00410 -0.00699 0.00005 0.03802 8 R8 -0.00301 -0.00281 0.00000 0.04074 9 R9 0.58290 0.60554 0.00000 0.05261 10 R10 -0.00301 -0.00281 -0.00001 0.06120 11 R11 -0.00410 -0.00700 0.00002 0.06180 12 R12 -0.05314 -0.17771 0.00000 0.06273 13 R13 0.00000 0.02088 0.00000 0.06422 14 R14 0.05312 0.17686 0.00000 0.06597 15 R15 0.00301 -0.00193 0.00000 0.07255 16 R16 0.00409 -0.00377 0.00001 0.07554 17 A1 -0.02090 -0.01601 0.00000 0.07850 18 A2 -0.01450 -0.01630 -0.00001 0.08222 19 A3 0.00019 0.04878 0.00000 0.08280 20 A4 -0.04447 -0.04641 0.00000 0.08682 21 A5 0.04301 -0.01332 -0.00001 0.09749 22 A6 0.10997 0.11773 -0.00002 0.10099 23 A7 -0.00676 0.00993 0.00011 0.11285 24 A8 -0.00002 -0.02769 0.00000 0.14974 25 A9 0.00677 0.01109 0.00000 0.14994 26 A10 0.04457 0.05740 0.00000 0.15906 27 A11 0.01450 -0.01596 0.00000 0.19251 28 A12 -0.10988 -0.08142 0.00008 0.22053 29 A13 0.02092 0.00235 0.00000 0.34417 30 A14 -0.04299 0.05143 0.00000 0.34437 31 A15 -0.00031 -0.05970 0.00000 0.34437 32 A16 -0.00031 -0.05971 0.00001 0.34441 33 A17 -0.04299 0.05143 0.00000 0.34441 34 A18 -0.10988 -0.08140 0.00000 0.34441 35 A19 0.02092 0.00235 0.00001 0.34496 36 A20 0.01450 -0.01596 0.00001 0.34534 37 A21 0.04457 0.05739 0.00000 0.34598 38 A22 0.00676 0.01110 -0.00005 0.35671 39 A23 -0.00001 -0.02768 0.00000 0.38513 40 A24 -0.00677 0.00992 0.00001 0.40349 41 A25 0.10996 0.11772 0.00000 0.40707 42 A26 0.00019 0.04879 -0.00016 0.46419 43 A27 0.04301 -0.01332 0.000001000.00000 44 A28 -0.01450 -0.01630 0.000001000.00000 45 A29 -0.04447 -0.04641 0.000001000.00000 46 A30 -0.02090 -0.01601 0.000001000.00000 47 D1 0.00699 0.07791 0.000001000.00000 48 D2 0.00566 0.09532 0.000001000.00000 49 D3 -0.16375 -0.08902 0.000001000.00000 50 D4 -0.16509 -0.07161 0.000001000.00000 51 D5 -0.05408 -0.04495 0.000001000.00000 52 D6 -0.05541 -0.02754 0.000001000.00000 53 D7 -0.00326 -0.01684 0.000001000.00000 54 D8 0.00000 -0.00011 0.000001000.00000 55 D9 -0.01623 -0.00702 0.000001000.00000 56 D10 0.01297 -0.00993 0.000001000.00000 57 D11 0.01623 0.00680 0.000001000.00000 58 D12 0.00000 -0.00011 0.000001000.00000 59 D13 -0.00001 -0.00011 0.000001000.00000 60 D14 0.00326 0.01662 0.000001000.00000 61 D15 -0.01297 0.00971 0.000001000.00000 62 D16 -0.16520 -0.03874 0.000001000.00000 63 D17 0.00551 0.05185 0.000001000.00000 64 D18 -0.05557 -0.07289 0.000001000.00000 65 D19 -0.16379 -0.02109 0.000001000.00000 66 D20 0.00693 0.06949 0.000001000.00000 67 D21 -0.05416 -0.05525 0.000001000.00000 68 D22 0.00322 0.04727 0.000001000.00000 69 D23 -0.01301 0.05234 0.000001000.00000 70 D24 0.00001 -0.00010 0.000001000.00000 71 D25 0.01623 -0.00517 0.000001000.00000 72 D26 0.00000 -0.00010 0.000001000.00000 73 D27 0.01301 -0.05255 0.000001000.00000 74 D28 0.00000 -0.00011 0.000001000.00000 75 D29 -0.01623 0.00496 0.000001000.00000 76 D30 -0.00322 -0.04749 0.000001000.00000 77 D31 0.05416 0.05535 0.000001000.00000 78 D32 0.05557 0.07299 0.000001000.00000 79 D33 -0.00693 -0.06940 0.000001000.00000 80 D34 -0.00552 -0.05175 0.000001000.00000 81 D35 0.16379 0.02118 0.000001000.00000 82 D36 0.16520 0.03882 0.000001000.00000 83 D37 0.05541 0.02764 0.000001000.00000 84 D38 -0.00565 -0.09523 0.000001000.00000 85 D39 0.16509 0.07170 0.000001000.00000 86 D40 0.05408 0.04504 0.000001000.00000 87 D41 -0.00699 -0.07783 0.000001000.00000 88 D42 0.16376 0.08910 0.000001000.00000 RFO step: Lambda0=3.940598528D-09 Lambda=-5.12025355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037286 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00002 0.00000 0.00008 0.00008 2.03005 R2 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R4 4.04380 0.00004 0.00000 -0.00061 -0.00061 4.04319 R5 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R6 2.61066 -0.00007 0.00000 -0.00020 -0.00020 2.61046 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R8 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R9 4.04392 0.00001 0.00000 -0.00061 -0.00061 4.04331 R10 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R12 2.61067 -0.00007 0.00000 -0.00020 -0.00020 2.61047 R13 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R14 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R15 2.02998 0.00002 0.00000 0.00008 0.00008 2.03006 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A2 2.07452 0.00000 0.00000 -0.00017 -0.00017 2.07435 A3 1.59520 0.00000 0.00000 0.00010 0.00010 1.59530 A4 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08807 A5 1.76341 0.00004 0.00000 0.00049 0.00049 1.76391 A6 1.80442 0.00000 0.00000 0.00012 0.00012 1.80454 A7 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A8 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A9 2.05024 -0.00002 0.00000 -0.00031 -0.00031 2.04992 A10 2.08847 -0.00002 0.00000 -0.00032 -0.00032 2.08815 A11 2.07409 0.00002 0.00000 0.00015 0.00015 2.07423 A12 1.80438 0.00000 0.00000 0.00013 0.00013 1.80451 A13 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A14 1.76440 0.00000 0.00000 -0.00014 -0.00014 1.76427 A15 1.59494 0.00000 0.00000 0.00031 0.00031 1.59524 A16 1.59491 0.00000 0.00000 0.00032 0.00032 1.59523 A17 1.76443 0.00000 0.00000 -0.00014 -0.00014 1.76429 A18 1.80440 0.00000 0.00000 0.00012 0.00012 1.80452 A19 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A20 2.07411 0.00001 0.00000 0.00014 0.00014 2.07424 A21 2.08845 -0.00002 0.00000 -0.00031 -0.00031 2.08814 A22 2.05024 -0.00002 0.00000 -0.00032 -0.00032 2.04992 A23 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A24 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A25 1.80440 0.00000 0.00000 0.00013 0.00013 1.80453 A26 1.59523 0.00000 0.00000 0.00009 0.00009 1.59531 A27 1.76339 0.00004 0.00000 0.00050 0.00050 1.76389 A28 2.07450 0.00000 0.00000 -0.00016 -0.00016 2.07434 A29 2.08823 -0.00001 0.00000 -0.00014 -0.00014 2.08809 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -2.91305 -0.00002 0.00000 -0.00101 -0.00101 -2.91406 D2 0.60099 0.00001 0.00000 0.00041 0.00041 0.60140 D3 -0.30218 -0.00005 0.00000 -0.00177 -0.00177 -0.30396 D4 -3.07133 -0.00002 0.00000 -0.00036 -0.00036 -3.07168 D5 1.63886 -0.00001 0.00000 -0.00114 -0.00114 1.63772 D6 -1.13029 0.00002 0.00000 0.00028 0.00028 -1.13001 D7 -2.09696 0.00001 0.00000 0.00020 0.00020 -2.09676 D8 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D9 2.01567 0.00001 0.00000 0.00010 0.00010 2.01577 D10 2.17043 0.00000 0.00000 0.00018 0.00018 2.17062 D11 -2.01592 -0.00001 0.00000 0.00006 0.00006 -2.01586 D12 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D13 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D14 2.09672 -0.00001 0.00000 -0.00005 -0.00005 2.09667 D15 -2.17066 0.00000 0.00000 -0.00003 -0.00003 -2.17070 D16 3.07276 -0.00003 0.00000 -0.00058 -0.00058 3.07218 D17 -0.60042 -0.00002 0.00000 -0.00084 -0.00084 -0.60126 D18 1.13038 -0.00002 0.00000 -0.00035 -0.00035 1.13003 D19 0.30364 0.00000 0.00000 0.00082 0.00082 0.30445 D20 2.91364 0.00001 0.00000 0.00056 0.00056 2.91420 D21 -1.63874 0.00001 0.00000 0.00105 0.00105 -1.63769 D22 -2.09644 -0.00001 0.00000 -0.00018 -0.00018 -2.09662 D23 2.17112 -0.00002 0.00000 -0.00028 -0.00028 2.17084 D24 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D25 2.01550 0.00001 0.00000 0.00018 0.00018 2.01568 D26 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D27 -2.17136 0.00003 0.00000 0.00044 0.00044 -2.17092 D28 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00004 D29 -2.01574 -0.00001 0.00000 -0.00002 -0.00002 -2.01577 D30 2.09621 0.00002 0.00000 0.00033 0.00033 2.09654 D31 1.63885 -0.00001 0.00000 -0.00112 -0.00112 1.63772 D32 -1.13027 0.00002 0.00000 0.00028 0.00028 -1.13000 D33 -2.91355 -0.00001 0.00000 -0.00063 -0.00063 -2.91418 D34 0.60051 0.00002 0.00000 0.00077 0.00077 0.60128 D35 -0.30356 0.00000 0.00000 -0.00088 -0.00088 -0.30444 D36 -3.07268 0.00003 0.00000 0.00052 0.00052 -3.07216 D37 1.13039 -0.00002 0.00000 -0.00035 -0.00035 1.13004 D38 -0.60090 -0.00001 0.00000 -0.00047 -0.00047 -0.60138 D39 3.07140 0.00002 0.00000 0.00030 0.00030 3.07170 D40 -1.63875 0.00001 0.00000 0.00107 0.00107 -1.63768 D41 2.91314 0.00002 0.00000 0.00095 0.00095 2.91408 D42 0.30226 0.00005 0.00000 0.00172 0.00172 0.30397 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-2.540320D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1399 3.3639 1.5481 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1399 1.5481 3.3639 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6893 116.4788 106.656 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8612 121.6515 113.037 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.3983 112.011 112.9205 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6454 121.8691 112.9146 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.0362 98.0288 111.4175 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3855 60.989 100.0 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4633 118.981 115.7285 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4699 115.7285 118.981 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.6607 112.9146 121.8691 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8365 113.037 121.6515 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3835 100.0 60.9895 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6766 106.656 116.4788 -DE/DX = 0.0 ! ! A14 A(7,6,9) 101.0928 111.4175 98.0286 -DE/DX = 0.0 ! ! A15 A(8,6,9) 91.3832 112.9205 112.0103 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.3817 112.9205 112.011 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0943 111.4175 98.0288 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3843 100.0 60.989 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6764 106.656 116.4788 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8375 113.037 121.6515 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6595 112.9146 121.8691 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4699 115.7285 118.981 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4633 118.981 115.7285 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3847 60.9895 100.0 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.3997 112.0103 112.9205 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0347 98.0286 111.4175 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8601 121.6515 113.037 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6466 121.8691 112.9146 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6894 116.4788 106.656 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9054 179.896 -179.0749 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4344 0.7187 1.7245 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -17.3138 -0.387 -57.8832 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -175.974 -179.5643 122.9162 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.8996 80.5971 60.6128 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7606 -98.5802 -118.5878 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -120.1471 -115.0263 -120.3965 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -0.0072 0.0004 0.0001 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 115.4895 122.8677 120.0091 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 124.3566 122.1059 119.5945 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -115.5036 -122.8674 -120.0089 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -0.0069 -0.0001 0.0001 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -0.0064 0.0 0.0002 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.1334 115.0267 120.3968 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.3699 -122.106 -119.5942 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 176.0559 -122.9154 179.5636 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -34.4017 -1.7237 -0.7188 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.766 118.5886 98.5795 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 17.397 57.8835 0.3869 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 166.9394 179.0752 -179.8956 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8928 -60.6126 -80.5972 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.1174 -120.3965 -115.0263 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.3962 119.5945 122.1059 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -0.0064 0.0002 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.4795 120.0091 122.8677 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -0.0069 0.0001 -0.0001 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -124.4095 -119.5942 -122.106 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -0.0072 0.0001 0.0004 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.4936 -120.0089 -122.8674 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 120.1038 120.3968 115.0267 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.8989 60.6128 80.5971 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.76 -118.5878 -98.5803 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9343 -179.0749 179.8961 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4068 1.7245 0.7187 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.3928 -57.8832 -0.387 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -176.0517 122.9162 -179.5643 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.7666 98.5795 118.5886 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4293 -0.7188 -1.7237 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 175.9783 179.5636 -122.9154 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8936 -80.5972 -60.6126 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9105 -179.8956 179.0752 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.3181 0.3869 57.8835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896774 2.083558 -0.088926 2 1 0 0.175911 2.346591 0.662812 3 1 0 1.323191 2.918272 -0.613098 4 6 0 1.635965 0.927500 0.071503 5 1 0 2.491747 0.792813 -0.567336 6 6 0 1.100809 -0.198962 0.665844 7 1 0 1.682692 -1.100141 0.717085 8 1 0 0.392180 -0.076668 1.463908 9 6 0 -0.448145 -0.785502 -0.689182 10 1 0 -1.194277 -0.677545 0.076095 11 1 0 -0.165334 -1.799912 -0.899726 12 6 0 -0.376023 0.165746 -1.688423 13 1 0 0.221971 -0.066452 -2.552775 14 6 0 -0.652277 1.497071 -1.443762 15 1 0 -1.411106 1.745602 -0.725185 16 1 0 -0.523560 2.219186 -2.228184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074216 0.000000 3 H 1.073935 1.808596 0.000000 4 C 1.381524 2.120194 2.128305 0.000000 5 H 2.106855 3.048047 2.425942 1.076392 0.000000 6 C 2.412717 2.708373 3.376729 1.381503 2.106907 7 H 3.376871 3.762087 4.248091 2.128447 2.426434 8 H 2.707855 2.561388 3.761702 2.119940 3.047972 9 C 3.224999 3.468045 4.106259 2.802951 3.338995 10 H 3.467479 3.371505 4.443257 3.253684 4.020289 11 H 4.106922 4.444261 4.955716 3.409800 3.727302 12 C 2.802928 3.254077 3.408820 2.779515 3.142317 13 H 3.338930 4.020559 3.726072 3.142317 3.135631 14 C 2.139885 2.417692 2.571437 2.802944 3.339010 15 H 2.417716 2.192338 2.977264 3.254020 4.020570 16 H 2.571414 2.977138 2.551022 3.408895 3.726262 6 7 8 9 10 6 C 0.000000 7 H 1.073935 0.000000 8 H 1.074252 1.808498 0.000000 9 C 2.139949 2.572362 2.417516 0.000000 10 H 2.417492 2.977651 2.191785 1.074251 0.000000 11 H 2.572386 2.553224 2.977777 1.073936 1.808496 12 C 2.802966 3.409875 3.253627 1.381505 2.119953 13 H 3.339075 3.727493 4.020301 2.106910 3.047975 14 C 3.224946 4.106927 3.467288 2.412717 2.707893 15 H 3.467854 4.444096 3.371148 2.708335 2.561388 16 H 4.106265 4.955814 4.443092 3.376739 3.761730 11 12 13 14 15 11 H 0.000000 12 C 2.128437 0.000000 13 H 2.426409 1.076392 0.000000 14 C 3.376860 1.381522 2.106852 0.000000 15 H 3.762059 2.120181 3.048043 1.074217 0.000000 16 H 4.248091 2.128315 2.425967 1.073935 1.808598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070006 1.206295 0.178384 2 1 0 1.096274 1.280929 1.249682 3 1 0 1.275596 2.123874 -0.340383 4 6 0 1.389758 -0.000089 -0.414075 5 1 0 1.567815 -0.000038 -1.475637 6 6 0 1.069911 -1.206422 0.178384 7 1 0 1.276527 -2.124217 -0.339592 8 1 0 1.095788 -1.280459 1.249770 9 6 0 -1.070038 -1.206344 0.178279 10 1 0 -1.095997 -1.280515 1.249653 11 1 0 -1.276697 -2.124058 -0.339826 12 6 0 -1.389758 0.000077 -0.414075 13 1 0 -1.567816 0.000241 -1.475637 14 6 0 -1.069879 1.206372 0.178489 15 1 0 -1.096064 1.280873 1.249799 16 1 0 -1.275426 2.124033 -0.340150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349102 3.7587302 2.3802620 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342202 0.395205 0.392445 0.439272 -0.043426 -0.105841 2 H 0.395205 0.477354 -0.023482 -0.054282 0.002370 0.000912 3 H 0.392445 -0.023482 0.468328 -0.044216 -0.002365 0.003246 4 C 0.439272 -0.054282 -0.044216 5.282000 0.407739 0.439221 5 H -0.043426 0.002370 -0.002365 0.407739 0.469636 -0.043416 6 C -0.105841 0.000912 0.003246 0.439221 -0.043416 5.342093 7 H 0.003244 -0.000029 -0.000058 -0.044180 -0.002364 0.392447 8 H 0.000913 0.001744 -0.000029 -0.054345 0.002373 0.395204 9 C -0.020012 0.000331 0.000120 -0.032994 0.000470 0.081185 10 H 0.000333 -0.000069 -0.000004 -0.000075 -0.000006 -0.016304 11 H 0.000120 -0.000004 -0.000001 0.000416 -0.000007 -0.009485 12 C -0.033006 -0.000077 0.000419 -0.086042 -0.000296 -0.032994 13 H 0.000475 -0.000006 -0.000007 -0.000296 0.000041 0.000470 14 C 0.081099 -0.016282 -0.009505 -0.033005 0.000475 -0.020012 15 H -0.016282 -0.001577 0.000227 -0.000077 -0.000006 0.000331 16 H -0.009507 0.000226 -0.000082 0.000419 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.003244 0.000913 -0.020012 0.000333 0.000120 -0.033006 2 H -0.000029 0.001744 0.000331 -0.000069 -0.000004 -0.000077 3 H -0.000058 -0.000029 0.000120 -0.000004 -0.000001 0.000419 4 C -0.044180 -0.054345 -0.032994 -0.000075 0.000416 -0.086042 5 H -0.002364 0.002373 0.000470 -0.000006 -0.000007 -0.000296 6 C 0.392447 0.395204 0.081185 -0.016304 -0.009485 -0.032994 7 H 0.468315 -0.023494 -0.009486 0.000227 -0.000080 0.000416 8 H -0.023494 0.477494 -0.016304 -0.001579 0.000227 -0.000075 9 C -0.009486 -0.016304 5.342097 0.395203 0.392447 0.439222 10 H 0.000227 -0.001579 0.395203 0.477489 -0.023494 -0.054342 11 H -0.000080 0.000227 0.392447 -0.023494 0.468319 -0.044182 12 C 0.000416 -0.000075 0.439222 -0.054342 -0.044182 5.282000 13 H -0.000007 -0.000006 -0.043416 0.002373 -0.002364 0.407739 14 C 0.000120 0.000333 -0.105841 0.000913 0.003244 0.439271 15 H -0.000004 -0.000069 0.000913 0.001744 -0.000029 -0.054285 16 H -0.000001 -0.000004 0.003246 -0.000029 -0.000058 -0.044214 13 14 15 16 1 C 0.000475 0.081099 -0.016282 -0.009507 2 H -0.000006 -0.016282 -0.001577 0.000226 3 H -0.000007 -0.009505 0.000227 -0.000082 4 C -0.000296 -0.033005 -0.000077 0.000419 5 H 0.000041 0.000475 -0.000006 -0.000007 6 C 0.000470 -0.020012 0.000331 0.000120 7 H -0.000007 0.000120 -0.000004 -0.000001 8 H -0.000006 0.000333 -0.000069 -0.000004 9 C -0.043416 -0.105841 0.000913 0.003246 10 H 0.002373 0.000913 0.001744 -0.000029 11 H -0.002364 0.003244 -0.000029 -0.000058 12 C 0.407739 0.439271 -0.054285 -0.044214 13 H 0.469636 -0.043426 0.002370 -0.002364 14 C -0.043426 5.342198 0.395205 0.392445 15 H 0.002370 0.395205 0.477359 -0.023481 16 H -0.002364 0.392445 -0.023481 0.468324 Mulliken charges: 1 1 C -0.427236 2 H 0.217665 3 H 0.214964 4 C -0.219555 5 H 0.208789 6 C -0.427177 7 H 0.214934 8 H 0.217617 9 C -0.427181 10 H 0.217620 11 H 0.214931 12 C -0.219555 13 H 0.208789 14 C -0.427233 15 H 0.217661 16 H 0.214967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005392 4 C -0.010766 6 C 0.005374 9 C 0.005371 12 C -0.010766 14 C 0.005395 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0003 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0003 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0023 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 2.288300060503D+02 E-N=-9.960052261808D+02 KE= 2.312128588131D+02 1|1| IMPERIAL COLLEGE-CHWS-112|FTS|RHF|3-21G|C6H10|LKB10|21-Oct-2013|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,0.8967741235,2.0835575935,-0.0889255706|H,0.1759106114,2.3465908624 ,0.6628119166|H,1.3231911774,2.918272363,-0.6130983378|C,1.6359651464, 0.927500029,0.0715031137|H,2.4917468762,0.7928127383,-0.567336347|C,1. 1008094231,-0.1989619029,0.6658441353|H,1.6826918141,-1.1001412268,0.7 17084785|H,0.3921796822,-0.0766675215,1.4639077712|C,-0.4481448176,-0. 7855022015,-0.689181629|H,-1.194276589,-0.6775448505,0.0760952291|H,-0 .1653336236,-1.7999118539,-0.8997256259|C,-0.3760234698,0.1657459901,- 1.6884227379|H,0.2219714642,-0.0664521838,-2.5527750751|C,-0.652277261 ,1.4970711532,-1.4437619807|H,-1.4111061069,1.7456023748,-0.7251852674 |H,-0.5235597404,2.2191858165,-2.2281844196||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6028022|RMSD=8.526e-009|RMSF=4.230e-005|Dipole=-0.04 27021,0.0110459,0.044037|Quadrupole=-1.3340896,1.8449888,-0.5108992,-1 .3054078,-2.9488596,-1.214282|PG=C01 [X(C6H10)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 19:19:32 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8967741235,2.0835575935,-0.0889255706 H,0,0.1759106114,2.3465908624,0.6628119166 H,0,1.3231911774,2.918272363,-0.6130983378 C,0,1.6359651464,0.927500029,0.0715031137 H,0,2.4917468762,0.7928127383,-0.567336347 C,0,1.1008094231,-0.1989619029,0.6658441353 H,0,1.6826918141,-1.1001412268,0.717084785 H,0,0.3921796822,-0.0766675215,1.4639077712 C,0,-0.4481448176,-0.7855022015,-0.689181629 H,0,-1.194276589,-0.6775448505,0.0760952291 H,0,-0.1653336236,-1.7999118539,-0.8997256259 C,0,-0.3760234698,0.1657459901,-1.6884227379 H,0,0.2219714642,-0.0664521838,-2.5527750751 C,0,-0.652277261,1.4970711532,-1.4437619807 H,0,-1.4111061069,1.7456023748,-0.7251852674 H,0,-0.5235597404,2.2191858165,-2.2281844196 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1399 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.1399 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6893 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8612 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.3983 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6454 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.0362 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.3855 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4633 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.6689 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4699 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.6607 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8365 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.3835 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6766 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 101.0928 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 91.3832 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 91.3817 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 101.0943 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.3843 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6764 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8375 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.6595 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.4699 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.6689 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4633 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.3847 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.3997 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.0347 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8601 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.6466 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6894 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.9054 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.4344 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -17.3138 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -175.974 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 93.8996 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -64.7606 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -120.1471 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -0.0072 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 115.4895 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 124.3566 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -115.5036 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -0.0069 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -0.0064 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 120.1334 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -124.3699 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 176.0559 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -34.4017 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 64.766 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 17.397 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 166.9394 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -93.8928 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -120.1174 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 124.3962 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -0.0064 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 115.4795 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -0.0069 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -124.4095 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -0.0072 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -115.4936 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 120.1038 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 93.8989 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -64.76 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -166.9343 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 34.4068 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -17.3928 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -176.0517 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 64.7666 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -34.4293 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 175.9783 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -93.8936 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 166.9105 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 17.3181 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 0.896774 2.083558 -0.088926 2 1 0 0.175911 2.346591 0.662812 3 1 0 1.323191 2.918272 -0.613098 4 6 0 1.635965 0.927500 0.071503 5 1 0 2.491747 0.792813 -0.567336 6 6 0 1.100809 -0.198962 0.665844 7 1 0 1.682692 -1.100141 0.717085 8 1 0 0.392180 -0.076668 1.463908 9 6 0 -0.448145 -0.785502 -0.689182 10 1 0 -1.194277 -0.677545 0.076095 11 1 0 -0.165334 -1.799912 -0.899726 12 6 0 -0.376023 0.165746 -1.688423 13 1 0 0.221971 -0.066452 -2.552775 14 6 0 -0.652277 1.497071 -1.443762 15 1 0 -1.411106 1.745602 -0.725185 16 1 0 -0.523560 2.219186 -2.228184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074216 0.000000 3 H 1.073935 1.808596 0.000000 4 C 1.381524 2.120194 2.128305 0.000000 5 H 2.106855 3.048047 2.425942 1.076392 0.000000 6 C 2.412717 2.708373 3.376729 1.381503 2.106907 7 H 3.376871 3.762087 4.248091 2.128447 2.426434 8 H 2.707855 2.561388 3.761702 2.119940 3.047972 9 C 3.224999 3.468045 4.106259 2.802951 3.338995 10 H 3.467479 3.371505 4.443257 3.253684 4.020289 11 H 4.106922 4.444261 4.955716 3.409800 3.727302 12 C 2.802928 3.254077 3.408820 2.779515 3.142317 13 H 3.338930 4.020559 3.726072 3.142317 3.135631 14 C 2.139885 2.417692 2.571437 2.802944 3.339010 15 H 2.417716 2.192338 2.977264 3.254020 4.020570 16 H 2.571414 2.977138 2.551022 3.408895 3.726262 6 7 8 9 10 6 C 0.000000 7 H 1.073935 0.000000 8 H 1.074252 1.808498 0.000000 9 C 2.139949 2.572362 2.417516 0.000000 10 H 2.417492 2.977651 2.191785 1.074251 0.000000 11 H 2.572386 2.553224 2.977777 1.073936 1.808496 12 C 2.802966 3.409875 3.253627 1.381505 2.119953 13 H 3.339075 3.727493 4.020301 2.106910 3.047975 14 C 3.224946 4.106927 3.467288 2.412717 2.707893 15 H 3.467854 4.444096 3.371148 2.708335 2.561388 16 H 4.106265 4.955814 4.443092 3.376739 3.761730 11 12 13 14 15 11 H 0.000000 12 C 2.128437 0.000000 13 H 2.426409 1.076392 0.000000 14 C 3.376860 1.381522 2.106852 0.000000 15 H 3.762059 2.120181 3.048043 1.074217 0.000000 16 H 4.248091 2.128315 2.425967 1.073935 1.808598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070006 1.206295 0.178384 2 1 0 1.096274 1.280929 1.249682 3 1 0 1.275596 2.123874 -0.340383 4 6 0 1.389758 -0.000089 -0.414075 5 1 0 1.567815 -0.000038 -1.475637 6 6 0 1.069911 -1.206422 0.178384 7 1 0 1.276527 -2.124217 -0.339592 8 1 0 1.095788 -1.280459 1.249770 9 6 0 -1.070038 -1.206344 0.178279 10 1 0 -1.095997 -1.280515 1.249653 11 1 0 -1.276697 -2.124058 -0.339826 12 6 0 -1.389758 0.000077 -0.414075 13 1 0 -1.567816 0.000241 -1.475637 14 6 0 -1.069879 1.206372 0.178489 15 1 0 -1.096064 1.280873 1.249799 16 1 0 -1.275426 2.124033 -0.340150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349102 3.7587302 2.3802620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300060503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_two.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802218 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.22D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 9.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342202 0.395205 0.392445 0.439272 -0.043426 -0.105841 2 H 0.395205 0.477354 -0.023482 -0.054282 0.002370 0.000912 3 H 0.392445 -0.023482 0.468328 -0.044216 -0.002365 0.003246 4 C 0.439272 -0.054282 -0.044216 5.282000 0.407739 0.439221 5 H -0.043426 0.002370 -0.002365 0.407739 0.469636 -0.043416 6 C -0.105841 0.000912 0.003246 0.439221 -0.043416 5.342093 7 H 0.003244 -0.000029 -0.000058 -0.044180 -0.002364 0.392447 8 H 0.000913 0.001744 -0.000029 -0.054345 0.002373 0.395204 9 C -0.020012 0.000331 0.000120 -0.032994 0.000470 0.081185 10 H 0.000333 -0.000069 -0.000004 -0.000075 -0.000006 -0.016304 11 H 0.000120 -0.000004 -0.000001 0.000416 -0.000007 -0.009485 12 C -0.033006 -0.000077 0.000419 -0.086042 -0.000296 -0.032994 13 H 0.000475 -0.000006 -0.000007 -0.000296 0.000041 0.000470 14 C 0.081099 -0.016282 -0.009505 -0.033005 0.000475 -0.020012 15 H -0.016282 -0.001577 0.000227 -0.000077 -0.000006 0.000331 16 H -0.009507 0.000226 -0.000082 0.000419 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.003244 0.000913 -0.020012 0.000333 0.000120 -0.033006 2 H -0.000029 0.001744 0.000331 -0.000069 -0.000004 -0.000077 3 H -0.000058 -0.000029 0.000120 -0.000004 -0.000001 0.000419 4 C -0.044180 -0.054345 -0.032994 -0.000075 0.000416 -0.086042 5 H -0.002364 0.002373 0.000470 -0.000006 -0.000007 -0.000296 6 C 0.392447 0.395204 0.081185 -0.016304 -0.009485 -0.032994 7 H 0.468315 -0.023494 -0.009486 0.000227 -0.000080 0.000416 8 H -0.023494 0.477494 -0.016304 -0.001579 0.000227 -0.000075 9 C -0.009486 -0.016304 5.342097 0.395203 0.392447 0.439222 10 H 0.000227 -0.001579 0.395203 0.477489 -0.023494 -0.054342 11 H -0.000080 0.000227 0.392447 -0.023494 0.468319 -0.044182 12 C 0.000416 -0.000075 0.439222 -0.054342 -0.044182 5.282000 13 H -0.000007 -0.000006 -0.043416 0.002373 -0.002364 0.407739 14 C 0.000120 0.000333 -0.105841 0.000913 0.003244 0.439271 15 H -0.000004 -0.000069 0.000913 0.001744 -0.000029 -0.054285 16 H -0.000001 -0.000004 0.003246 -0.000029 -0.000058 -0.044214 13 14 15 16 1 C 0.000475 0.081099 -0.016282 -0.009507 2 H -0.000006 -0.016282 -0.001577 0.000226 3 H -0.000007 -0.009505 0.000227 -0.000082 4 C -0.000296 -0.033005 -0.000077 0.000419 5 H 0.000041 0.000475 -0.000006 -0.000007 6 C 0.000470 -0.020012 0.000331 0.000120 7 H -0.000007 0.000120 -0.000004 -0.000001 8 H -0.000006 0.000333 -0.000069 -0.000004 9 C -0.043416 -0.105841 0.000913 0.003246 10 H 0.002373 0.000913 0.001744 -0.000029 11 H -0.002364 0.003244 -0.000029 -0.000058 12 C 0.407739 0.439271 -0.054285 -0.044214 13 H 0.469636 -0.043426 0.002370 -0.002364 14 C -0.043426 5.342198 0.395205 0.392445 15 H 0.002370 0.395205 0.477359 -0.023481 16 H -0.002364 0.392445 -0.023481 0.468324 Mulliken charges: 1 1 C -0.427236 2 H 0.217665 3 H 0.214964 4 C -0.219555 5 H 0.208789 6 C -0.427177 7 H 0.214934 8 H 0.217617 9 C -0.427181 10 H 0.217620 11 H 0.214931 12 C -0.219555 13 H 0.208789 14 C -0.427233 15 H 0.217661 16 H 0.214967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005392 4 C -0.010766 6 C 0.005374 9 C 0.005371 12 C -0.010766 14 C 0.005395 APT charges: 1 1 C 0.064213 2 H 0.003733 3 H 0.004964 4 C -0.168811 5 H 0.022934 6 C 0.064393 7 H 0.004921 8 H 0.003652 9 C 0.064375 10 H 0.003657 11 H 0.004915 12 C -0.168811 13 H 0.022934 14 C 0.064232 15 H 0.003729 16 H 0.004970 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072911 4 C -0.145877 6 C 0.072967 9 C 0.072947 12 C -0.145877 14 C 0.072931 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0003 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0003 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0023 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 2.288300060503D+02 E-N=-9.960052260781D+02 KE= 2.312128587764D+02 Exact polarizability: 63.747 0.001 74.240 0.000 0.000 50.332 Approx polarizability: 59.553 0.001 74.161 0.000 0.002 47.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2307 -1.5400 -0.0009 -0.0008 -0.0007 4.2787 Low frequencies --- 7.9262 155.3833 382.0899 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2424388 1.1554110 0.3269342 Diagonal vibrational hyperpolarizability: -0.0000083 0.0141479 -0.5473617 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 -- -840.2307 155.3833 382.0899 Red. masses -- 8.4472 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6112 0.0000 0.0604 Raman Activ -- 27.0432 0.1945 42.0998 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 3 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 4 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 5 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 7 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 8 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 9 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 10 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 11 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 12 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 14 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 15 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 16 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2679 442.0234 459.4198 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1914 0.0036 Raman Activ -- 21.0871 18.1850 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.05 -0.05 2 1 0.22 0.16 0.04 0.24 -0.06 0.09 -0.18 0.20 -0.06 3 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.14 4 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.12 5 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.47 0.00 0.17 6 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.02 -0.14 8 1 -0.22 0.17 -0.04 0.24 0.06 0.09 -0.18 -0.20 -0.06 9 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.05 -0.05 10 1 -0.22 -0.17 0.04 0.24 -0.06 -0.09 0.18 -0.20 -0.06 11 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.14 12 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.14 0.00 0.12 13 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.47 0.00 0.17 14 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.05 -0.05 15 1 0.22 -0.16 -0.04 0.24 0.06 -0.09 0.18 0.20 -0.06 16 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.8666 494.3169 858.5561 Red. masses -- 1.7178 1.8143 1.4367 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7788 0.0418 0.1418 Raman Activ -- 0.6400 8.2099 5.1447 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.02 2 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.22 0.08 0.01 3 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.37 -0.03 -0.13 4 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 5 1 -0.13 0.00 0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 6 6 0.01 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.04 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.39 0.03 -0.13 8 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.20 -0.07 0.00 9 6 0.01 0.09 0.03 0.05 0.08 0.02 0.00 0.04 0.01 10 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.20 -0.07 0.00 11 1 -0.03 -0.04 0.28 -0.01 -0.03 0.25 0.39 0.03 -0.13 12 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 -0.13 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 14 6 0.02 -0.09 0.03 0.05 -0.08 0.02 0.00 -0.03 0.02 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.37 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3393 872.1710 886.1064 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7657 71.8091 7.4854 Raman Activ -- 1.1293 6.2376 0.6321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.03 0.03 -0.02 0.01 -0.02 0.03 2 1 -0.37 -0.12 -0.03 -0.12 -0.02 -0.02 0.18 0.18 0.01 3 1 -0.30 0.06 0.04 0.38 -0.01 0.04 -0.37 -0.07 -0.20 4 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.06 0.00 0.39 0.00 0.09 0.00 0.09 0.00 6 6 0.04 -0.03 0.03 0.03 -0.03 -0.02 -0.01 -0.02 -0.03 7 1 0.28 0.06 -0.05 0.38 0.01 0.04 0.37 -0.07 0.20 8 1 0.38 -0.12 0.03 -0.12 0.02 -0.02 -0.18 0.18 -0.02 9 6 -0.04 -0.03 0.03 0.03 0.03 0.02 0.01 -0.02 -0.03 10 1 -0.38 -0.12 0.03 -0.12 -0.02 0.02 0.18 0.18 -0.02 11 1 -0.28 0.06 -0.05 0.38 -0.01 -0.04 -0.37 -0.07 0.20 12 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 13 1 0.01 0.06 0.00 0.39 0.00 -0.09 0.00 0.09 0.00 14 6 0.04 -0.03 -0.03 0.03 -0.03 0.02 -0.01 -0.02 0.03 15 1 0.37 -0.12 -0.03 -0.12 0.02 0.02 -0.18 0.18 0.01 16 1 0.30 0.06 0.04 0.38 0.01 -0.04 0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2129 1085.1640 1105.7645 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6382 Raman Activ -- 0.7754 3.8300 7.1571 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 3 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 5 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 6 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 8 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 9 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 13 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 14 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2432 1131.0115 1160.6377 Red. masses -- 1.0766 1.9143 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3791 0.1532 Raman Activ -- 0.0001 0.1120 19.3109 Depolar (P) -- 0.7396 0.7500 0.3199 Depolar (U) -- 0.8503 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 3 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 4 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 5 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 7 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 8 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 9 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 10 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 11 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 12 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 13 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 14 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 15 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 16 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5308 1188.1439 1198.1492 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5843 0.0000 0.0002 Raman Activ -- 2.9821 5.4062 6.9301 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 2 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 3 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 4 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 5 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 6 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 7 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 8 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 9 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 10 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 12 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 13 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 14 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 15 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 16 1 0.35 0.07 -0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4629 1396.2895 1403.0644 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4089 3.5277 2.1033 Raman Activ -- 3.2365 7.0405 2.6148 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 2 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 3 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 5 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 8 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 9 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 10 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 13 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 14 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6453 1423.3218 1582.8897 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4146 Raman Activ -- 9.9328 8.8688 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 3 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 4 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 9 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6858 1671.4119 1686.9532 Red. masses -- 1.1986 1.2689 1.4804 Frc consts -- 1.8072 2.0885 2.4822 IR Inten -- 0.0000 0.5768 0.7163 Raman Activ -- 9.3524 3.5417 22.4236 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 -0.01 -0.09 -0.03 2 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 0.11 0.42 -0.07 3 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 0.05 0.12 0.36 4 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 0.09 0.01 5 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.23 0.01 6 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 0.02 -0.05 0.01 7 1 0.03 0.19 -0.30 0.03 0.16 -0.33 -0.06 0.03 -0.16 8 1 -0.05 0.26 0.03 -0.04 0.32 0.06 -0.07 0.22 0.03 9 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.02 -0.05 0.01 10 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 0.07 0.22 0.03 11 1 0.03 -0.19 0.30 0.03 -0.16 0.33 0.06 0.03 -0.16 12 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 0.09 0.01 13 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.23 0.01 14 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 0.01 -0.09 -0.03 15 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 -0.11 0.42 -0.07 16 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 -0.05 0.12 0.36 31 32 33 A A A Frequencies -- 1687.1580 1747.3209 3301.9250 Red. masses -- 1.2575 2.8504 1.0714 Frc consts -- 2.1089 5.1274 6.8821 IR Inten -- 7.8255 0.0000 0.4905 Raman Activ -- 11.5459 22.2107 20.8957 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.02 0.12 0.03 0.00 -0.02 0.00 2 1 -0.04 -0.22 0.05 -0.01 -0.30 0.07 0.00 0.01 0.17 3 1 0.03 -0.13 -0.25 -0.01 0.00 -0.20 0.04 0.20 -0.12 4 6 0.02 0.03 -0.02 0.00 -0.22 0.00 0.01 0.00 -0.04 5 1 0.00 -0.06 -0.03 0.00 0.38 0.00 -0.09 0.00 0.54 6 6 0.00 -0.08 0.04 0.02 0.12 -0.03 0.00 0.02 -0.01 7 1 0.00 0.17 -0.39 0.01 0.00 0.20 0.05 -0.22 -0.13 8 1 -0.09 0.40 0.07 0.02 -0.30 -0.07 0.00 -0.01 0.20 9 6 0.00 -0.08 0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 10 1 0.09 0.40 0.07 0.02 0.30 0.07 0.00 0.01 -0.20 11 1 0.00 0.17 -0.39 0.01 0.00 -0.20 0.05 0.22 0.13 12 6 -0.02 0.03 -0.02 0.00 0.22 0.00 0.01 0.00 0.04 13 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 -0.09 0.00 -0.54 14 6 0.01 0.04 0.03 -0.02 -0.12 -0.03 0.00 0.02 0.00 15 1 0.04 -0.22 0.05 -0.01 0.30 -0.07 0.00 -0.01 -0.17 16 1 -0.03 -0.13 -0.25 -0.01 0.00 0.20 0.04 -0.20 0.12 34 35 36 A A A Frequencies -- 3302.9211 3307.1615 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9344 IR Inten -- 0.0140 27.3917 30.9776 Raman Activ -- 26.9809 77.9649 2.0188 Depolar (P) -- 0.7500 0.6978 0.7500 Depolar (U) -- 0.8571 0.8220 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 3 1 -0.05 -0.27 0.16 0.03 0.15 -0.09 -0.03 -0.18 0.10 4 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 5 1 0.00 0.00 -0.03 -0.11 0.00 0.64 -0.07 0.00 0.40 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 9 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 10 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 13 1 0.00 0.00 0.03 0.11 0.00 0.64 -0.07 0.00 -0.40 14 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 15 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 16 1 -0.05 0.27 -0.16 -0.03 0.15 -0.09 -0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.5530 3324.6720 3379.8084 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5047 IR Inten -- 30.9438 1.1425 0.0012 Raman Activ -- 0.3293 361.5445 23.4655 Depolar (P) -- 0.5969 0.0783 0.7500 Depolar (U) -- 0.7476 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 2 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.02 0.30 3 1 0.06 0.29 -0.17 0.06 0.27 -0.16 -0.07 -0.33 0.18 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 6 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.35 -0.19 8 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 0.03 -0.31 9 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 10 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 -0.03 0.31 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.35 0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 14 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 16 1 -0.06 0.29 -0.17 -0.06 0.27 -0.16 -0.07 0.33 -0.18 40 41 42 A A A Frequencies -- 3383.9031 3396.8669 3403.6913 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5663 12.5507 40.0640 Raman Activ -- 36.0276 91.9677 97.7907 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 2 1 0.00 0.03 0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 3 1 -0.07 -0.33 0.19 0.07 0.31 -0.17 0.06 0.31 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 0.32 0.18 -0.07 0.32 0.18 0.06 -0.30 -0.16 8 1 0.00 -0.03 0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 9 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 10 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 11 1 -0.07 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.16 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 14 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 16 1 -0.07 0.33 -0.19 -0.07 0.31 -0.17 -0.06 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 397.96625 480.14652 758.21117 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.7 (Joules/Mol) 95.30107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.86 1274.91 1411.74 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.95 2018.69 2039.67 2047.84 2277.42 2301.59 2404.79 2427.15 2427.44 2514.00 4750.73 4752.16 4758.26 4760.86 4773.21 4783.46 4862.78 4868.68 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.559 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257901D-56 -56.588547 -130.299945 Total V=0 0.185157D+14 13.267540 30.549639 Vib (Bot) 0.647596D-69 -69.188696 -159.312860 Vib (Bot) 1 0.130290D+01 0.114911 0.264592 Vib (Bot) 2 0.472509D+00 -0.325590 -0.749698 Vib (Bot) 3 0.452482D+00 -0.344399 -0.793007 Vib (Bot) 4 0.390460D+00 -0.408423 -0.940430 Vib (Bot) 5 0.370401D+00 -0.431328 -0.993168 Vib (Bot) 6 0.369905D+00 -0.431910 -0.994510 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096140 Vib (V=0) 0.464934D+01 0.667391 1.536725 Vib (V=0) 1 0.189554D+01 0.277734 0.639506 Vib (V=0) 2 0.118794D+01 0.074795 0.172223 Vib (V=0) 3 0.117434D+01 0.069795 0.160710 Vib (V=0) 4 0.113440D+01 0.054765 0.126101 Vib (V=0) 5 0.112225D+01 0.050090 0.115337 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053986 -0.000078383 -0.000078963 2 1 -0.000012917 -0.000008199 0.000013000 3 1 0.000034345 0.000005624 0.000043557 4 6 -0.000006219 0.000056977 0.000112604 5 1 -0.000054448 -0.000018397 -0.000021961 6 6 0.000008694 0.000052657 -0.000001074 7 1 0.000013732 0.000009997 -0.000037088 8 1 0.000000842 -0.000006069 0.000003197 9 6 -0.000019905 0.000041601 -0.000026726 10 1 -0.000000598 -0.000005321 0.000001815 11 1 0.000028515 0.000015481 -0.000022583 12 6 -0.000125443 0.000010772 0.000008604 13 1 0.000030028 0.000013709 0.000051907 14 6 0.000100457 -0.000060526 -0.000037665 15 1 -0.000008230 -0.000005270 0.000016607 16 1 -0.000042838 -0.000024650 -0.000025231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125443 RMS 0.000042300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095323 RMS 0.000024690 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07807 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10158 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 0.38607 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48482 0.57758 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R14 R12 1 -0.55523 0.55502 -0.15006 -0.15006 0.15005 R6 D1 D41 D33 D20 1 0.15005 -0.11756 0.11754 0.11739 -0.11738 Angle between quadratic step and forces= 53.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040671 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R4 4.04380 0.00004 0.00000 0.00019 0.00019 4.04398 R5 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R6 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61067 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R13 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R14 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 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 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 A2 2.07452 0.00000 0.00000 -0.00013 -0.00013 2.07439 A3 1.59520 0.00000 0.00000 -0.00008 -0.00008 1.59512 A4 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A5 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A6 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A7 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A8 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A9 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A10 2.08847 -0.00002 0.00000 -0.00037 -0.00037 2.08810 A11 2.07409 0.00002 0.00000 0.00030 0.00030 2.07439 A12 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A13 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A14 1.76440 0.00000 0.00000 -0.00034 -0.00034 1.76406 A15 1.59494 0.00000 0.00000 0.00019 0.00019 1.59512 A16 1.59491 0.00000 0.00000 0.00021 0.00021 1.59512 A17 1.76443 0.00000 0.00000 -0.00037 -0.00037 1.76406 A18 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A19 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A20 2.07411 0.00001 0.00000 0.00028 0.00028 2.07439 A21 2.08845 -0.00002 0.00000 -0.00035 -0.00035 2.08810 A22 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A23 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A24 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A25 1.80440 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59523 0.00000 0.00000 -0.00010 -0.00010 1.59512 A27 1.76339 0.00004 0.00000 0.00067 0.00067 1.76406 A28 2.07450 0.00000 0.00000 -0.00011 -0.00011 2.07439 A29 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -2.91305 -0.00002 0.00000 -0.00099 -0.00099 -2.91404 D2 0.60099 0.00001 0.00000 0.00000 0.00000 0.60100 D3 -0.30218 -0.00005 0.00000 -0.00161 -0.00161 -0.30379 D4 -3.07133 -0.00002 0.00000 -0.00062 -0.00062 -3.07194 D5 1.63886 -0.00001 0.00000 -0.00085 -0.00085 1.63801 D6 -1.13029 0.00002 0.00000 0.00014 0.00014 -1.13015 D7 -2.09696 0.00001 0.00000 0.00027 0.00027 -2.09669 D8 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D9 2.01567 0.00001 0.00000 0.00013 0.00013 2.01580 D10 2.17043 0.00000 0.00000 0.00027 0.00027 2.17070 D11 -2.01592 -0.00001 0.00000 0.00012 0.00012 -2.01580 D12 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D13 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D14 2.09672 -0.00001 0.00000 -0.00003 -0.00003 2.09669 D15 -2.17066 0.00000 0.00000 -0.00003 -0.00003 -2.17070 D16 3.07276 -0.00003 0.00000 -0.00081 -0.00081 3.07194 D17 -0.60042 -0.00002 0.00000 -0.00057 -0.00057 -0.60100 D18 1.13038 -0.00002 0.00000 -0.00023 -0.00023 1.13015 D19 0.30364 0.00000 0.00000 0.00015 0.00015 0.30379 D20 2.91364 0.00001 0.00000 0.00039 0.00039 2.91404 D21 -1.63874 0.00001 0.00000 0.00073 0.00073 -1.63800 D22 -2.09644 -0.00001 0.00000 -0.00024 -0.00024 -2.09669 D23 2.17112 -0.00002 0.00000 -0.00042 -0.00042 2.17070 D24 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D25 2.01550 0.00001 0.00000 0.00030 0.00030 2.01580 D26 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D27 -2.17136 0.00003 0.00000 0.00066 0.00066 -2.17070 D28 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D29 -2.01574 -0.00001 0.00000 -0.00005 -0.00005 -2.01580 D30 2.09621 0.00002 0.00000 0.00048 0.00048 2.09669 D31 1.63885 -0.00001 0.00000 -0.00084 -0.00084 1.63800 D32 -1.13027 0.00002 0.00000 0.00013 0.00013 -1.13015 D33 -2.91355 -0.00001 0.00000 -0.00048 -0.00048 -2.91404 D34 0.60051 0.00002 0.00000 0.00048 0.00048 0.60100 D35 -0.30356 0.00000 0.00000 -0.00023 -0.00023 -0.30379 D36 -3.07268 0.00003 0.00000 0.00074 0.00074 -3.07194 D37 1.13039 -0.00002 0.00000 -0.00024 -0.00024 1.13015 D38 -0.60090 -0.00001 0.00000 -0.00009 -0.00009 -0.60100 D39 3.07140 0.00002 0.00000 0.00054 0.00054 3.07194 D40 -1.63875 0.00001 0.00000 0.00075 0.00075 -1.63801 D41 2.91314 0.00002 0.00000 0.00090 0.00090 2.91404 D42 0.30226 0.00005 0.00000 0.00153 0.00153 0.30379 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-2.721659D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1399 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1399 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3815 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3815 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6893 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8612 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.3983 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6454 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.0362 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3855 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4633 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.6689 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4699 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.6607 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8365 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3835 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6766 -DE/DX = 0.0 ! ! A14 A(7,6,9) 101.0928 -DE/DX = 0.0 ! ! A15 A(8,6,9) 91.3832 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.3817 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0943 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3843 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6764 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8375 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6595 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4699 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6689 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4633 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3847 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.3997 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0347 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8601 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6466 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6894 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9054 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4344 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -17.3138 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -175.974 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.8996 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7606 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -120.1471 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -0.0072 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 115.4895 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 124.3566 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -115.5036 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -0.0069 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -0.0064 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.1334 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.3699 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 176.0559 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -34.4017 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.766 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 17.397 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 166.9394 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8928 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.1174 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.3962 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -0.0064 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.4795 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -0.0069 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -124.4095 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -0.0072 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.4936 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 120.1038 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.8989 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.76 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9343 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4068 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.3928 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -176.0517 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.7666 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4293 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 175.9783 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8936 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9105 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.3181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RHF|3-21G|C6H10|LKB10|21-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.8967741235,2.0835575935,-0.0889255706|H,0.17 59106114,2.3465908624,0.6628119166|H,1.3231911774,2.918272363,-0.61309 83378|C,1.6359651464,0.927500029,0.0715031137|H,2.4917468762,0.7928127 383,-0.567336347|C,1.1008094231,-0.1989619029,0.6658441353|H,1.6826918 141,-1.1001412268,0.717084785|H,0.3921796822,-0.0766675215,1.463907771 2|C,-0.4481448176,-0.7855022015,-0.689181629|H,-1.194276589,-0.6775448 505,0.0760952291|H,-0.1653336236,-1.7999118539,-0.8997256259|C,-0.3760 234698,0.1657459901,-1.6884227379|H,0.2219714642,-0.0664521838,-2.5527 750751|C,-0.652277261,1.4970711532,-1.4437619807|H,-1.4111061069,1.745 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.00005445,0.00001840,0.00002196,-0.00000869,-0.00005266,0.00000107,-0. 00001373,-0.00001000,0.00003709,-0.00000084,0.00000607,-0.00000320,0.0 0001991,-0.00004160,0.00002673,0.00000060,0.00000532,-0.00000182,-0.00 002851,-0.00001548,0.00002258,0.00012544,-0.00001077,-0.00000860,-0.00 003003,-0.00001371,-0.00005191,-0.00010046,0.00006053,0.00003767,0.000 00823,0.00000527,-0.00001661,0.00004284,0.00002465,0.00002523|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 19:19:39 2013.