Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-6913.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 6938. 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: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %chk=lx-boat-qst2.chk --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=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 2.61237 3.5586 1.84955 C 1.68311 2.66661 1.50441 C 1.84491 1.60759 0.4485 C 0.72431 2.03189 -0.5317 C 0.18436 3.23408 0.19344 C 0.17734 4.48056 -0.28039 H 2.43299 4.30605 2.61791 H 0.71282 2.69308 2.00441 H -0.21692 3.04512 1.19115 H 0.56785 4.71834 -1.26823 H -0.22181 5.31122 0.29574 H 3.59349 3.57276 1.37832 H 1.67847 0.59077 0.83285 H 2.84088 1.61025 -0.01363 H 1.10122 2.26894 -1.53533 H -0.02349 1.23518 -0.65588 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61981 3.09654 -0.54368 C -1.15975 4.29874 0.18146 C -1.16678 5.54522 -0.29237 C 1.26825 4.62325 1.83757 C 0.339 3.73127 1.49243 C 0.50079 2.67225 0.43652 H -1.3676 2.29984 -0.66786 H -1.56104 4.10977 1.17917 H -0.6313 3.75774 1.99243 H 1.49676 2.67491 -0.02561 H 0.33436 1.65542 0.82087 H -0.24289 3.33359 -1.54731 H -1.56592 6.37588 0.28376 H -0.77627 5.78299 -1.28021 H 2.24937 4.63741 1.36634 H 1.08887 5.3707 2.60593 Iteration 1 RMS(Cart)= 0.09414988 RMS(Int)= 0.90978177 Iteration 2 RMS(Cart)= 0.05295276 RMS(Int)= 0.90412852 Iteration 3 RMS(Cart)= 0.04844779 RMS(Int)= 0.90233095 Iteration 4 RMS(Cart)= 0.04408534 RMS(Int)= 0.90316769 Iteration 5 RMS(Cart)= 0.03917237 RMS(Int)= 0.90597068 Iteration 6 RMS(Cart)= 0.03515130 RMS(Int)= 0.91013321 Iteration 7 RMS(Cart)= 0.03333554 RMS(Int)= 0.91347682 Iteration 8 RMS(Cart)= 0.01775469 RMS(Int)= 0.91573725 Iteration 9 RMS(Cart)= 0.00219750 RMS(Int)= 0.91663951 Iteration 10 RMS(Cart)= 0.00094190 RMS(Int)= 0.91698659 Iteration 11 RMS(Cart)= 0.00046749 RMS(Int)= 0.91712552 Iteration 12 RMS(Cart)= 0.00026184 RMS(Int)= 0.91718491 Iteration 13 RMS(Cart)= 0.00015791 RMS(Int)= 0.91721244 Iteration 14 RMS(Cart)= 0.00009845 RMS(Int)= 0.91722632 Iteration 15 RMS(Cart)= 0.00006219 RMS(Int)= 0.91723387 Iteration 16 RMS(Cart)= 0.00003947 RMS(Int)= 0.91723822 Iteration 17 RMS(Cart)= 0.00002510 RMS(Int)= 0.91724083 Iteration 18 RMS(Cart)= 0.00001598 RMS(Int)= 0.91724243 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724343 Iteration 20 RMS(Cart)= 0.00000648 RMS(Int)= 0.91724406 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724446 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724471 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724487 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724498 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724504 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724508 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724511 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)= 0.91724514 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724515 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9615 2 6.3569 4.6776 -1.7157 -1.6793 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6048 1.7157 1.6793 0.9788 8 2.0781 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0645 1.3996 0.3404 0.3351 0.9843 18 2.1270 2.1216 -0.0781 -0.0054 0.0693 19 2.1232 2.0947 -0.0752 -0.0286 0.3799 20 1.7109 1.7311 0.1168 0.0202 0.1730 21 1.9550 1.8684 0.0079 -0.0866 22 2.0329 2.0221 -0.0857 -0.0108 0.1263 23 2.1866 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9939 25 2.0198 2.0469 0.0284 0.0271 0.9548 26 1.7453 1.4141 -0.3404 -0.3313 0.9731 27 1.9707 2.0942 0.0781 0.1234 1.5796 28 1.9729 2.0675 0.0752 0.0947 1.2593 29 1.9446 1.8975 -0.1168 -0.0471 0.4028 30 1.9708 2.0451 -0.0079 0.0743 31 1.8615 1.8988 0.0857 0.0373 0.4348 32 1.7453 1.4141 -0.3404 -0.3313 0.9731 33 1.9708 2.0451 -0.0079 0.0743 34 1.9446 1.8975 -0.1168 -0.0471 0.4028 35 1.9729 2.0675 0.0752 0.0947 1.2593 36 1.9707 2.0942 0.0781 0.1234 1.5796 37 1.8615 1.8988 0.0857 0.0373 0.4348 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9548 40 2.0766 2.0484 -0.0284 -0.0282 0.9939 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 1.9550 1.8684 0.0079 -0.0866 43 1.7109 1.7311 0.1168 0.0202 0.1730 44 2.1232 2.0947 -0.0752 -0.0286 0.3799 45 2.1270 2.1216 -0.0781 -0.0054 0.0693 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 1.7205 1.8933 0.1746 0.1727 0.9892 48 -1.4067 -1.2438 0.1744 0.1629 0.9342 49 3.1340 -2.7351 -2.6396 -5.8691 2.2234 50 0.0068 0.4111 0.5018 0.4043 0.8058 51 -0.0125 0.0763 -0.0088 0.0888 52 -3.1398 -3.0608 3.1326 0.0790 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0076 -2.0691 -0.0469 -0.0615 1.3131 55 2.1311 2.1061 -0.0219 -0.0251 1.1444 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 2.0076 2.0691 0.0469 0.0615 1.3131 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1080 0.0249 0.0365 1.4613 62 -2.0697 -1.9004 0.1746 0.1694 0.9701 63 2.1453 2.5241 -2.6396 0.3788 -0.1435 64 0.0301 0.1264 -0.0088 0.0963 65 1.0579 1.2367 0.1744 0.1788 1.0252 66 -1.0102 -0.6221 0.5017 0.3882 0.7737 67 -3.1254 -3.0197 3.1326 0.1057 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1013 2.0502 -0.0469 -0.0512 1.0916 70 -2.0873 -2.0723 -0.0219 0.0150 -0.6865 71 2.0873 2.0723 0.0219 -0.0151 -0.6868 72 -2.0946 -2.1608 -0.0249 -0.0662 2.6540 73 0.0000 0.0000 0.0000 0.0000 74 -2.1013 -2.0502 0.0469 0.0512 1.0916 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1608 0.0249 0.0662 2.6539 77 2.0698 1.9004 -0.1746 -0.1694 0.9701 78 -1.0579 -1.2367 -0.1744 -0.1788 1.0252 79 -0.0301 -0.1264 0.0088 -0.0963 80 3.1255 3.0198 -3.1326 -0.1057 0.0337 81 -2.1453 -2.5241 2.6396 -0.3788 -0.1435 82 1.0103 0.6221 -0.5018 -0.3882 0.7737 83 -1.7205 -1.8933 -0.1746 -0.1727 0.9892 84 0.0125 -0.0763 0.0088 -0.0888 85 -3.1340 2.7351 2.6396 5.8691 2.2234 86 1.4067 1.2438 -0.1744 -0.1629 0.9342 87 3.1398 3.0608 -3.1326 -0.0790 0.0252 88 -0.0068 -0.4111 -0.5017 -0.4043 0.8058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4753 3.3639 1.5481 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4219 1.5042 1.3335 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.4367 1.5481 3.3639 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4219 1.5042 1.3335 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4156 1.3335 1.5042 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 80.189 60.9895 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 121.5588 121.8691 112.9146 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 120.0153 121.6515 113.037 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 99.1868 98.0287 111.4174 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 107.049 112.0104 112.9205 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 115.8588 116.4789 106.6561 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 125.3536 125.2858 125.2859 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.3646 118.9809 115.7285 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.2814 115.7286 118.981 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 81.0196 100.0 60.9889 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 119.9869 112.9147 121.869 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.461 113.0371 121.6515 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 108.721 111.4174 98.0287 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 117.1779 112.9204 112.0111 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 108.7914 106.6561 116.4789 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 81.0199 100.0 60.9895 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 117.1776 112.9205 112.0104 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 108.7211 111.4174 98.0287 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.461 113.037 121.6515 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 119.9868 112.9146 121.8691 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 108.7914 106.6561 116.4789 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 125.3536 125.2859 125.2858 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.2813 115.7285 118.9809 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.3647 118.981 115.7286 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 80.1887 60.9889 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 107.0493 112.0111 112.9204 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 99.1868 98.0287 111.4174 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 120.0153 121.6515 113.0371 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 121.5588 121.869 112.9147 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 115.8588 116.4789 106.6561 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 108.4764 98.5797 118.5888 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -71.2626 -80.5973 -60.6121 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -156.709 179.5639 -122.9152 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 23.552 0.3869 57.8838 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) 4.37 -0.7189 -1.7234 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -175.369 -179.8958 179.0757 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) -0.0001 -0.0002 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.5522 -115.0264 -120.3966 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.6688 122.1058 119.5944 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.6689 -122.1061 -119.5944 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 120.779 122.8677 120.009 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) -0.0001 -0.0001 0.0 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 118.5522 115.0264 120.3966 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.0001 0.0002 0.0 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -120.779 -122.8676 -120.009 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -108.8828 -118.5877 -98.5802 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 144.6199 122.9163 -179.5641 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 7.242 1.7245 0.7188 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 70.8565 60.6131 80.5969 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -35.6408 -57.8829 -0.3869 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -173.0188 -179.0747 179.8959 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) -0.0001 0.0 -0.0002 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 117.4655 120.3966 115.0264 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -118.7322 -119.5944 -122.1061 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 118.732 119.5944 122.1058 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -123.8024 -120.009 -122.8676 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) -0.0001 0.0 -0.0001 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -117.4655 -120.3966 -115.0264 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.0001 0.0 0.0002 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 123.8024 120.009 122.8677 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 108.883 118.5888 98.5797 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -70.8562 -60.6121 -80.5973 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -7.2416 -1.7234 -0.7189 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 173.0192 179.0757 -179.8958 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -144.6195 -122.9152 179.5639 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 35.6413 57.8838 0.3869 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -108.4761 -98.5802 -118.5877 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) -4.3695 0.7188 1.7245 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 156.7095 -179.5641 122.9163 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 71.2629 80.5969 60.6131 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 175.3695 179.8959 -179.0747 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -23.5515 -0.3869 -57.8829 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 2.349041 3.805972 1.555926 2 6 0 1.655928 2.577561 1.435629 3 6 0 2.131267 1.428859 0.745514 4 6 0 0.367400 2.096709 -0.797360 5 6 0 0.213378 3.123751 0.173817 6 6 0 0.557274 4.484383 -0.011346 7 1 0 2.140457 4.503137 2.371835 8 1 0 0.673989 2.507013 1.907852 9 1 0 -0.200392 2.838077 1.143023 10 1 0 1.044576 4.804316 -0.936195 11 1 0 0.095993 5.277226 0.583529 12 1 0 3.300383 3.950209 1.036973 13 1 0 1.904313 0.429611 1.126633 14 1 0 3.156320 1.436418 0.365546 15 1 0 0.669549 2.377979 -1.809664 16 1 0 -0.367559 1.289806 -0.860600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415581 0.000000 3 C 2.520884 1.421872 0.000000 4 C 3.519437 2.622549 2.436742 0.000000 5 C 2.633764 1.992849 2.622555 1.421873 0.000000 6 C 2.475280 2.633770 3.519449 2.520884 1.415581 7 H 1.093277 2.195244 3.477958 4.356423 3.232279 8 H 2.148708 1.091868 2.153393 2.753274 1.897211 9 H 2.758064 1.897211 2.753278 2.153393 1.091868 10 H 2.984793 3.310248 3.924635 2.794455 2.178834 11 H 2.861183 3.232284 4.356432 3.477959 2.195244 12 H 1.093237 2.178835 2.794456 3.924618 3.310238 13 H 3.432475 2.184230 1.093277 2.973729 3.320469 14 H 2.771911 2.167594 1.093237 3.092961 3.397759 15 H 4.023314 3.397750 3.092957 1.093237 2.167594 16 H 4.421606 3.320464 2.973730 1.093277 2.184230 6 7 8 9 10 6 C 0.000000 7 H 2.861184 0.000000 8 H 2.758068 2.519984 0.000000 9 H 2.148708 3.124416 1.207936 0.000000 10 H 1.093237 3.497818 3.674717 3.120768 0.000000 11 H 1.093277 2.824373 3.124418 2.519984 1.852840 12 H 2.984789 1.852840 3.120767 3.674712 3.116338 13 H 4.421616 4.266135 2.537636 3.198556 4.912479 14 H 4.023330 3.802887 3.112370 3.719763 4.182910 15 H 2.771911 4.915771 3.719758 3.112370 2.605898 16 H 3.432473 5.202334 3.198554 2.537636 3.788353 11 12 13 14 15 11 H 0.000000 12 H 3.497814 0.000000 13 H 5.202340 3.788358 0.000000 14 H 4.915783 2.605900 1.777761 0.000000 15 H 3.802890 4.182887 3.733982 3.435420 0.000000 16 H 4.266134 4.912466 3.138540 3.733986 1.777761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237591 1.255976 0.189766 2 6 0 -0.996424 -0.001147 -0.414675 3 6 0 -1.218421 -1.264821 0.198160 4 6 0 1.218321 -1.264908 0.198163 5 6 0 0.996424 -0.001218 -0.414675 6 6 0 1.237689 1.255888 0.189763 7 1 0 -1.412106 2.154372 -0.408302 8 1 0 -0.603968 -0.001098 -1.433574 9 1 0 0.603968 -0.001142 -1.433574 10 1 0 1.558224 1.308267 1.233641 11 1 0 1.412267 2.154270 -0.408307 12 1 0 -1.558114 1.308380 1.233646 13 1 0 -1.569349 -2.108859 -0.401594 14 1 0 -1.717764 -1.291854 1.170319 15 1 0 1.717656 -1.291979 1.170325 16 1 0 1.569191 -2.108972 -0.401589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846179 3.7901303 2.3165018 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 226.5298035243 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) = -231.411344481 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 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 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. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700443. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-02 8.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 9.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 5.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-12 3.52D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 303 with 51 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. ********************************************************************** 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 -0.53082 -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 2.31765 Alpha virt. eigenvalues -- 2.95085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271479 0.495544 -0.070691 -0.003619 -0.056319 -0.005841 2 C 0.495544 5.861703 0.432481 -0.054436 -0.506708 -0.056318 3 C -0.070691 0.432481 5.249200 0.074921 -0.054435 -0.003619 4 C -0.003619 -0.054436 0.074921 5.249203 0.432480 -0.070691 5 C -0.056319 -0.506708 -0.054435 0.432480 5.861703 0.495544 6 C -0.005841 -0.056318 -0.003619 -0.070691 0.495544 5.271477 7 H 0.389419 -0.047059 0.001757 -0.000027 0.000843 -0.000666 8 H -0.045456 0.423716 -0.045109 0.003004 -0.054356 0.001735 9 H 0.001735 -0.054356 0.003004 -0.045109 0.423717 -0.045455 10 H -0.000914 0.000987 0.000133 0.000592 -0.051649 0.393141 11 H -0.000666 0.000843 -0.000027 0.001757 -0.047059 0.389419 12 H 0.393141 -0.051649 0.000592 0.000133 0.000987 -0.000914 13 H 0.002010 -0.047769 0.387872 -0.001748 0.000581 -0.000011 14 H -0.000226 -0.052841 0.391249 -0.000160 0.001133 0.000104 15 H 0.000104 0.001133 -0.000160 0.391250 -0.052841 -0.000226 16 H -0.000011 0.000581 -0.001748 0.387872 -0.047769 0.002010 7 8 9 10 11 12 1 C 0.389419 -0.045456 0.001735 -0.000914 -0.000666 0.393141 2 C -0.047059 0.423716 -0.054356 0.000987 0.000843 -0.051649 3 C 0.001757 -0.045109 0.003004 0.000133 -0.000027 0.000592 4 C -0.000027 0.003004 -0.045109 0.000592 0.001757 0.000133 5 C 0.000843 -0.054356 0.423717 -0.051649 -0.047059 0.000987 6 C -0.000666 0.001735 -0.045455 0.393141 0.389419 -0.000914 7 H 0.463165 -0.000758 0.000117 0.000005 -0.000069 -0.022380 8 H -0.000758 0.505346 -0.030570 -0.000097 0.000117 0.001980 9 H 0.000117 -0.030570 0.505346 0.001980 -0.000758 -0.000097 10 H 0.000005 -0.000097 0.001980 0.466336 -0.022380 -0.000165 11 H -0.000069 0.000117 -0.000758 -0.022380 0.463165 0.000005 12 H -0.022380 0.001980 -0.000097 -0.000165 0.000005 0.466336 13 H -0.000049 -0.002141 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002256 -0.000117 -0.000015 0.000001 0.001589 15 H 0.000001 -0.000117 0.002256 0.001589 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002141 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002010 -0.000226 0.000104 -0.000011 2 C -0.047769 -0.052841 0.001133 0.000581 3 C 0.387872 0.391249 -0.000160 -0.001748 4 C -0.001748 -0.000160 0.391250 0.387872 5 C 0.000581 0.001133 -0.052841 -0.047769 6 C -0.000011 0.000104 -0.000226 0.002010 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002141 0.002256 -0.000117 0.000156 9 H 0.000156 -0.000117 0.002256 -0.002141 10 H 0.000001 -0.000015 0.001589 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001589 -0.000015 0.000001 13 H 0.482604 -0.032469 0.000011 -0.000108 14 H -0.032469 0.486138 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486138 -0.032469 16 H -0.000108 0.000011 -0.032469 0.482604 Mulliken charges: 1 1 C -0.369688 2 C -0.345852 3 C -0.365420 4 C -0.365422 5 C -0.345852 6 C -0.369687 7 H 0.215674 8 H 0.240294 9 H 0.240294 10 H 0.210465 11 H 0.215674 12 H 0.210465 13 H 0.211071 14 H 0.203456 15 H 0.203456 16 H 0.211071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056451 2 C -0.105558 3 C 0.049107 4 C 0.049105 5 C -0.105558 6 C 0.056452 APT charges: 1 1 C -0.977968 2 C -0.360807 3 C -1.105623 4 C -1.105626 5 C -0.360807 6 C -0.977967 7 H 0.565349 8 H 0.346586 9 H 0.346586 10 H 0.451434 11 H 0.565348 12 H 0.451432 13 H 0.585023 14 H 0.496009 15 H 0.496007 16 H 0.585023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038812 2 C -0.014221 3 C -0.024591 4 C -0.024595 5 C -0.014220 6 C 0.038815 Electronic spatial extent (au): = 605.0757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3802 Tot= 0.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7650 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= 1.9202 XY= 0.0002 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 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= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9688 YYYY= -336.4954 ZZZZ= -91.4468 XXXY= 0.0037 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.1055 ZZZX= 0.0001 ZZZY= 1.5585 XXYY= -106.2323 XXZZ= -77.3181 YYZZ= -72.6305 XXYZ= 0.0039 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265298035243D+02 E-N=-9.907044441660D+02 KE= 2.308284958742D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.051 0.001 109.741 0.000 2.040 48.523 Calling FoFJK, ICntrl= 100147 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 -0.006894508 -0.054358521 0.004386059 2 6 0.134055228 -0.016680100 0.098601134 3 6 0.004174965 0.020613238 0.017703047 4 6 -0.008249041 0.025317044 0.006835065 5 6 -0.103430859 0.073238193 -0.109130104 6 6 -0.025258137 -0.047405782 -0.011676778 7 1 -0.007860755 -0.006095259 -0.017514900 8 1 0.066656800 -0.017852488 0.036694935 9 1 -0.043916922 0.024013928 -0.060024911 10 1 -0.004957138 -0.006474700 0.012064550 11 1 0.014013499 -0.014377463 0.001618592 12 1 -0.013390182 -0.003281919 0.004688214 13 1 -0.016729001 0.013409090 -0.011399179 14 1 -0.014497532 0.009150324 -0.005875832 15 1 0.009711656 -0.000015922 0.015300528 16 1 0.016571927 0.000800338 0.017729580 ------------------------------------------------------------------- Cartesian Forces: Max 0.134055228 RMS 0.040513724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112894678 RMS 0.036755057 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.12305 -0.09115 -0.05896 -0.04470 0.01099 Eigenvalues --- 0.01155 0.01241 0.02222 0.02346 0.02397 Eigenvalues --- 0.02591 0.02642 0.02933 0.02993 0.03237 Eigenvalues --- 0.05437 0.05886 0.05898 0.06114 0.06196 Eigenvalues --- 0.07027 0.07549 0.07551 0.12135 0.12580 Eigenvalues --- 0.12715 0.14114 0.24707 0.31839 0.33103 Eigenvalues --- 0.34894 0.35051 0.35238 0.35464 0.35612 Eigenvalues --- 0.35855 0.35859 0.35981 0.36792 0.40101 Eigenvalues --- 0.43565 0.799581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.58247 -0.58247 -0.16697 0.16697 -0.16666 D42 D36 D20 D35 D17 1 0.16665 0.16279 -0.16279 0.16252 -0.16252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05477 -0.05477 0.01907 -0.12305 2 R2 -0.58247 0.58247 0.00000 -0.09115 3 R3 0.00412 -0.00412 0.00000 -0.05896 4 R4 0.00303 -0.00303 -0.01801 -0.04470 5 R5 -0.05477 0.05477 0.00000 0.01099 6 R6 0.00000 0.00000 -0.00077 0.01155 7 R7 0.58247 -0.58247 0.00000 0.01241 8 R8 -0.00412 0.00412 0.00000 0.02222 9 R9 -0.00303 0.00303 -0.00729 0.02346 10 R10 -0.05477 0.05477 0.00000 0.02397 11 R11 -0.00303 0.00303 0.00000 0.02591 12 R12 -0.00412 0.00412 0.00227 0.02642 13 R13 0.05477 -0.05477 0.01730 0.02933 14 R14 0.00000 0.00000 0.00000 0.02993 15 R15 0.00303 -0.00303 0.00000 0.03237 16 R16 0.00412 -0.00412 -0.00164 0.05437 17 A1 0.11364 -0.11364 0.00000 0.05886 18 A2 -0.01400 0.01400 0.00692 0.05898 19 A3 -0.01327 0.01327 0.00800 0.06114 20 A4 0.03511 -0.03511 0.00000 0.06196 21 A5 -0.00571 0.00571 0.00257 0.07027 22 A6 -0.01876 0.01876 0.00002 0.07549 23 A7 0.00038 -0.00038 -0.00509 0.07551 24 A8 -0.00977 0.00977 -0.00082 0.12135 25 A9 0.00940 -0.00940 0.00000 0.12580 26 A10 -0.11334 0.11334 -0.01463 0.12715 27 A11 0.03649 -0.03649 0.00000 0.14114 28 A12 0.03441 -0.03441 0.00566 0.24707 29 A13 -0.03827 0.03827 0.00000 0.31839 30 A14 0.00306 -0.00306 0.01173 0.33103 31 A15 0.03172 -0.03172 0.00000 0.34894 32 A16 -0.11334 0.11334 0.00068 0.35051 33 A17 0.00306 -0.00306 0.00000 0.35238 34 A18 -0.03827 0.03827 0.00078 0.35464 35 A19 0.03441 -0.03441 0.00000 0.35612 36 A20 0.03649 -0.03649 0.00000 0.35855 37 A21 0.03172 -0.03172 -0.01355 0.35859 38 A22 0.00038 -0.00038 -0.00671 0.35981 39 A23 0.00940 -0.00940 0.00000 0.36792 40 A24 -0.00977 0.00977 0.00000 0.40101 41 A25 0.11364 -0.11364 -0.03469 0.43565 42 A26 -0.00572 0.00572 0.16427 0.79958 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 0.05545 -0.05545 0.000001000.00000 48 D2 0.05514 -0.05514 0.000001000.00000 49 D3 0.16697 -0.16697 0.000001000.00000 50 D4 0.16666 -0.16666 0.000001000.00000 51 D5 -0.00114 0.00114 0.000001000.00000 52 D6 -0.00145 0.00145 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01526 0.01526 0.000001000.00000 55 D9 -0.00823 0.00823 0.000001000.00000 56 D10 0.00823 -0.00823 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01526 -0.01526 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05565 -0.05565 0.000001000.00000 63 D17 0.16252 -0.16252 0.000001000.00000 64 D18 0.00259 -0.00259 0.000001000.00000 65 D19 0.05592 -0.05592 0.000001000.00000 66 D20 0.16279 -0.16279 0.000001000.00000 67 D21 0.00286 -0.00286 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01720 0.01720 0.000001000.00000 70 D24 -0.00434 0.00434 0.000001000.00000 71 D25 0.00433 -0.00433 0.000001000.00000 72 D26 -0.01286 0.01286 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01720 -0.01720 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01286 -0.01286 0.000001000.00000 77 D31 -0.05565 0.05565 0.000001000.00000 78 D32 -0.05592 0.05592 0.000001000.00000 79 D33 -0.00259 0.00259 0.000001000.00000 80 D34 -0.00286 0.00286 0.000001000.00000 81 D35 -0.16252 0.16252 0.000001000.00000 82 D36 -0.16279 0.16279 0.000001000.00000 83 D37 -0.05545 0.05545 0.000001000.00000 84 D38 0.00114 -0.00114 0.000001000.00000 85 D39 -0.16697 0.16697 0.000001000.00000 86 D40 -0.05514 0.05514 0.000001000.00000 87 D41 0.00145 -0.00145 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=2.888348538D-03 Lambda=-9.11514433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.08940832 RMS(Int)= 0.00402866 Iteration 2 RMS(Cart)= 0.00420344 RMS(Int)= 0.00154671 Iteration 3 RMS(Cart)= 0.00001666 RMS(Int)= 0.00154665 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67506 -0.08904 0.00000 -0.05927 -0.06010 2.61496 R2 4.67760 0.11289 0.00000 -0.01998 -0.01866 4.65894 R3 2.06600 -0.01546 0.00000 -0.00590 -0.00590 2.06009 R4 2.06592 -0.01431 0.00000 -0.00408 -0.00408 2.06184 R5 2.68695 -0.05789 0.00000 0.01702 0.01538 2.70233 R6 2.06333 -0.04292 0.00000 -0.01888 -0.01888 2.04445 R7 4.60477 0.08813 0.00000 0.04250 0.04114 4.64592 R8 2.06600 -0.01276 0.00000 -0.00838 -0.00838 2.05762 R9 2.06592 -0.01149 0.00000 -0.00405 -0.00405 2.06187 R10 2.68695 -0.05789 0.00000 -0.04608 -0.04399 2.64296 R11 2.06592 -0.01149 0.00000 -0.00895 -0.00895 2.05697 R12 2.06600 -0.01276 0.00000 -0.00557 -0.00557 2.06042 R13 2.67506 -0.08904 0.00000 0.01446 0.01493 2.68999 R14 2.06333 -0.04292 0.00000 0.00878 0.00878 2.07211 R15 2.06592 -0.01431 0.00000 -0.00863 -0.00863 2.05729 R16 2.06600 -0.01546 0.00000 -0.00771 -0.00771 2.05828 A1 1.39956 0.04234 0.00000 -0.08106 -0.08052 1.31904 A2 2.12160 -0.00342 0.00000 -0.00582 -0.00672 2.11489 A3 2.09466 -0.00629 0.00000 0.02613 0.02738 2.12204 A4 1.73114 0.01528 0.00000 0.02257 0.02105 1.75219 A5 1.86836 -0.05305 0.00000 0.03550 0.03675 1.90511 A6 2.02212 0.00758 0.00000 -0.01241 -0.01312 2.00900 A7 2.18783 0.06040 0.00000 0.01682 0.01698 2.20481 A8 2.04840 -0.03100 0.00000 -0.08473 -0.08481 1.96359 A9 2.04695 -0.02949 0.00000 0.06792 0.06784 2.11478 A10 1.41406 0.04903 0.00000 0.05250 0.05125 1.46531 A11 2.09417 -0.00991 0.00000 0.03275 0.03447 2.12863 A12 2.06754 -0.01341 0.00000 -0.05938 -0.05937 2.00816 A13 1.89754 0.01094 0.00000 -0.04732 -0.04664 1.85090 A14 2.04514 -0.05671 0.00000 0.00051 0.00084 2.04598 A15 1.89877 0.01841 0.00000 0.02247 0.02203 1.92080 A16 1.41406 0.04903 0.00000 -0.03102 -0.02619 1.38787 A17 2.04514 -0.05671 0.00000 -0.05867 -0.06021 1.98493 A18 1.89754 0.01094 0.00000 0.01936 0.01914 1.91668 A19 2.06754 -0.01341 0.00000 0.05865 0.05653 2.12406 A20 2.09417 -0.00991 0.00000 -0.02717 -0.02836 2.06580 A21 1.89877 0.01841 0.00000 0.01486 0.01513 1.91390 A22 2.18783 0.06040 0.00000 -0.05515 -0.05611 2.13172 A23 2.04694 -0.02949 0.00000 -0.04920 -0.04938 1.99756 A24 2.04840 -0.03100 0.00000 0.10409 0.10313 2.15153 A25 1.39956 0.04234 0.00000 0.12522 0.12741 1.52697 A26 1.86836 -0.05305 0.00000 -0.07765 -0.07534 1.79302 A27 1.73114 0.01528 0.00000 -0.01386 -0.01795 1.71319 A28 2.09466 -0.00629 0.00000 -0.03160 -0.03032 2.06434 A29 2.12160 -0.00342 0.00000 0.00602 0.00528 2.12688 A30 2.02212 0.00758 0.00000 0.01405 0.01259 2.03471 D1 1.89327 -0.07231 0.00000 0.00983 0.01069 1.90396 D2 -1.24377 -0.04834 0.00000 0.00470 0.00591 -1.23786 D3 -2.73509 -0.02839 0.00000 -0.01163 -0.01120 -2.74629 D4 0.41106 -0.00442 0.00000 -0.01675 -0.01599 0.39507 D5 0.07627 -0.03461 0.00000 0.01444 0.01497 0.09124 D6 -3.06077 -0.01064 0.00000 0.00931 0.01018 -3.05059 D7 0.00000 0.00000 0.00000 -0.00467 -0.00737 -0.00737 D8 -2.06913 -0.00581 0.00000 -0.00587 -0.00543 -2.07455 D9 2.10607 -0.00147 0.00000 0.01362 0.01300 2.11907 D10 -2.10607 0.00147 0.00000 0.01056 0.00865 -2.09742 D11 2.10799 -0.00434 0.00000 0.00936 0.01060 2.11859 D12 0.00000 0.00000 0.00000 0.02885 0.02902 0.02902 D13 2.06913 0.00581 0.00000 0.00093 -0.00145 2.06767 D14 0.00000 0.00000 0.00000 -0.00026 0.00049 0.00049 D15 -2.10799 0.00434 0.00000 0.01923 0.01892 -2.08907 D16 -1.90036 0.06939 0.00000 -0.02659 -0.02417 -1.92454 D17 2.52409 0.02962 0.00000 -0.00128 -0.00094 2.52316 D18 0.12640 0.02928 0.00000 -0.00371 -0.00399 0.12241 D19 1.23668 0.04544 0.00000 -0.02183 -0.01937 1.21731 D20 -0.62205 0.00566 0.00000 0.00347 0.00387 -0.61818 D21 -3.01975 0.00533 0.00000 0.00105 0.00081 -3.01893 D22 0.00000 0.00000 0.00000 -0.11119 -0.11182 -0.11182 D23 2.05016 0.00419 0.00000 -0.06567 -0.06479 1.98537 D24 -2.07227 -0.00430 0.00000 -0.07331 -0.07358 -2.14584 D25 2.07227 0.00430 0.00000 -0.06114 -0.06241 2.00986 D26 -2.16076 0.00849 0.00000 -0.01562 -0.01538 -2.17614 D27 0.00000 0.00000 0.00000 -0.02326 -0.02417 -0.02417 D28 -2.05016 -0.00419 0.00000 -0.07035 -0.07088 -2.12104 D29 0.00000 0.00000 0.00000 -0.02483 -0.02385 -0.02385 D30 2.16076 -0.00849 0.00000 -0.03247 -0.03264 2.12812 D31 1.90037 -0.06939 0.00000 -0.11664 -0.11779 1.78258 D32 -1.23667 -0.04544 0.00000 -0.04546 -0.05065 -1.28733 D33 -0.12639 -0.02928 0.00000 -0.03865 -0.03731 -0.16370 D34 3.01976 -0.00533 0.00000 0.03254 0.02983 3.04958 D35 -2.52409 -0.02962 0.00000 -0.11167 -0.10946 -2.63355 D36 0.62206 -0.00566 0.00000 -0.04048 -0.04233 0.57973 D37 -1.89327 0.07231 0.00000 0.08932 0.08691 -1.80636 D38 -0.07626 0.03461 0.00000 0.06981 0.06961 -0.00665 D39 2.73510 0.02838 0.00000 0.03105 0.03048 2.76557 D40 1.24377 0.04834 0.00000 0.01772 0.01339 1.25717 D41 3.06077 0.01064 0.00000 -0.00179 -0.00390 3.05687 D42 -0.41105 0.00442 0.00000 -0.04055 -0.04304 -0.45409 Item Value Threshold Converged? Maximum Force 0.112895 0.000450 NO RMS Force 0.036755 0.000300 NO Maximum Displacement 0.373308 0.001800 NO RMS Displacement 0.089078 0.001200 NO Predicted change in Energy=-3.862689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413232 3.827775 1.563430 2 6 0 1.689385 2.654752 1.441329 3 6 0 2.099863 1.474511 0.746012 4 6 0 0.330885 2.107164 -0.839785 5 6 0 0.122116 3.056168 0.166137 6 6 0 0.563005 4.403686 0.039220 7 1 0 2.221931 4.526743 2.377851 8 1 0 0.732331 2.704559 1.943354 9 1 0 -0.340574 2.657839 1.076957 10 1 0 1.083894 4.692251 -0.872158 11 1 0 0.124546 5.209772 0.626017 12 1 0 3.362269 3.970303 1.044329 13 1 0 1.843336 0.477697 1.101176 14 1 0 3.127340 1.488055 0.379143 15 1 0 0.704033 2.388381 -1.822899 16 1 0 -0.385676 1.291373 -0.939001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383779 0.000000 3 C 2.510821 1.430009 0.000000 4 C 3.615537 2.710877 2.458512 0.000000 5 C 2.792314 2.059996 2.597957 1.398597 0.000000 6 C 2.465406 2.508667 3.382537 2.469928 1.423480 7 H 1.090153 2.159868 3.463224 4.447876 3.385778 8 H 2.057033 1.081879 2.194718 2.874700 1.911672 9 H 3.031312 2.062404 2.732311 2.104282 1.096514 10 H 2.906295 3.141695 3.742261 2.692721 2.163294 11 H 2.833151 3.105090 4.227109 3.437634 2.202159 12 H 1.091079 2.164908 2.812764 4.026222 3.479290 13 H 3.429501 2.208839 1.088845 2.951270 3.238118 14 H 2.717862 2.134745 1.091094 3.112755 3.396428 15 H 4.057147 3.420096 3.063136 1.088501 2.177345 16 H 4.530936 3.439571 3.008440 1.090329 2.143288 6 7 8 9 10 6 C 0.000000 7 H 2.869908 0.000000 8 H 2.557622 2.393335 0.000000 9 H 2.222912 3.428055 1.379837 0.000000 10 H 1.088672 3.447475 3.464336 3.157055 0.000000 11 H 1.089197 2.816820 2.894974 2.632878 1.852756 12 H 3.005652 1.840727 3.054002 3.928699 3.063515 13 H 4.263846 4.262394 2.627262 3.085947 4.715216 14 H 3.897726 3.748096 3.108489 3.725825 4.001036 15 H 2.747514 4.952061 3.779607 3.094023 2.521114 16 H 3.397559 5.316835 3.399265 2.435847 3.705411 11 12 13 14 15 11 H 0.000000 12 H 3.492008 0.000000 13 H 5.056930 3.809027 0.000000 14 H 4.788413 2.580546 1.786287 0.000000 15 H 3.780640 4.217783 3.674090 3.395879 0.000000 16 H 4.250112 5.015711 3.129359 3.757322 1.781058 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 -1.728247 0.576611 0.199065 2 6 0 -0.925294 -0.373325 -0.407345 3 6 0 -0.525093 -1.626684 0.152883 4 6 0 1.697164 -0.579373 0.247719 5 6 0 0.982753 0.402166 -0.446739 6 6 0 0.518973 1.590528 0.184926 7 1 0 -2.278582 1.309935 -0.390682 8 1 0 -0.605942 -0.074865 -1.396991 9 1 0 0.753193 0.145293 -1.487729 10 1 0 0.727578 1.726397 1.244752 11 1 0 0.279950 2.488215 -0.383735 12 1 0 -2.064586 0.465938 1.231092 13 1 0 -0.410676 -2.520784 -0.457918 14 1 0 -0.998264 -1.880484 1.102716 15 1 0 2.060377 -0.413561 1.260349 16 1 0 2.415416 -1.185615 -0.304914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4625631 3.6487375 2.3209836 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 226.7236732492 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= 7.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973971 -0.002586 0.009751 -0.226448 Ang= -26.20 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=4724260. 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) = -231.446107153 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0024 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 0.002422588 -0.026909190 -0.004486440 2 6 0.105694882 -0.025224805 0.079546301 3 6 0.006849811 0.028763310 0.017323685 4 6 -0.011348692 0.011646945 0.007116953 5 6 -0.077551644 0.058269290 -0.095576984 6 6 -0.030211781 -0.043554352 -0.003495935 7 1 -0.007733846 -0.004063543 -0.015576639 8 1 0.044567392 -0.017463913 0.025287709 9 1 -0.026436964 0.022292305 -0.041948501 10 1 -0.005328173 -0.004306108 0.009917565 11 1 0.011910818 -0.012556096 0.002136109 12 1 -0.010992231 -0.003618196 0.004144028 13 1 -0.015626960 0.013234878 -0.007296806 14 1 -0.012022088 0.004217527 -0.006233257 15 1 0.008535926 0.002432406 0.014607609 16 1 0.017270962 -0.003160459 0.014534603 ------------------------------------------------------------------- Cartesian Forces: Max 0.105694882 RMS 0.032285346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084759582 RMS 0.027777337 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 --- -0.12234 -0.06556 -0.04720 -0.03237 0.01097 Eigenvalues --- 0.01152 0.01317 0.02227 0.02339 0.02395 Eigenvalues --- 0.02589 0.02617 0.02885 0.03053 0.03298 Eigenvalues --- 0.05428 0.05882 0.05894 0.06104 0.06197 Eigenvalues --- 0.07013 0.07541 0.07547 0.12117 0.12569 Eigenvalues --- 0.12777 0.14150 0.24709 0.31875 0.33090 Eigenvalues --- 0.34897 0.35051 0.35238 0.35464 0.35630 Eigenvalues --- 0.35854 0.35857 0.35981 0.36985 0.40061 Eigenvalues --- 0.43569 0.834621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D39 D17 1 0.58014 -0.57934 -0.16978 -0.16962 0.16686 D4 D20 D35 D3 D36 1 0.16622 0.16562 -0.16517 0.16507 -0.16445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04843 0.04843 -0.01262 -0.12234 2 R2 -0.57934 -0.57934 0.00635 -0.06556 3 R3 0.00392 0.00392 0.01644 -0.04720 4 R4 0.00289 0.00289 0.00462 -0.03237 5 R5 -0.05804 -0.05804 -0.00011 0.01097 6 R6 -0.00060 -0.00060 0.00052 0.01152 7 R7 0.58014 0.58014 0.00224 0.01317 8 R8 -0.00437 -0.00437 0.00186 0.02227 9 R9 -0.00315 -0.00315 0.00691 0.02339 10 R10 -0.05189 -0.05189 -0.00018 0.02395 11 R11 -0.00330 -0.00330 0.00039 0.02589 12 R12 -0.00428 -0.00428 -0.00329 0.02617 13 R13 0.05896 0.05896 -0.01457 0.02885 14 R14 0.00028 0.00028 -0.00306 0.03053 15 R15 0.00274 0.00274 0.00072 0.03298 16 R16 0.00386 0.00386 0.00036 0.05428 17 A1 0.10373 0.10373 -0.00376 0.05882 18 A2 -0.01002 -0.01002 -0.00621 0.05894 19 A3 -0.01084 -0.01084 0.00780 0.06104 20 A4 0.03852 0.03852 0.00085 0.06197 21 A5 -0.00208 -0.00208 0.00148 0.07013 22 A6 -0.02026 -0.02026 -0.00238 0.07541 23 A7 -0.00085 -0.00085 -0.00315 0.07547 24 A8 -0.01156 -0.01156 -0.00013 0.12117 25 A9 0.01241 0.01241 0.00299 0.12569 26 A10 -0.11712 -0.11712 -0.00992 0.12777 27 A11 0.03874 0.03874 0.00152 0.14150 28 A12 0.03569 0.03569 0.00146 0.24709 29 A13 -0.03439 -0.03439 -0.00216 0.31875 30 A14 -0.00172 -0.00172 0.01003 0.33090 31 A15 0.03252 0.03252 0.00063 0.34897 32 A16 -0.10817 -0.10817 0.00047 0.35051 33 A17 0.00150 0.00150 0.00026 0.35238 34 A18 -0.04234 -0.04234 0.00029 0.35464 35 A19 0.02866 0.02866 0.00189 0.35630 36 A20 0.03264 0.03264 -0.00994 0.35854 37 A21 0.03127 0.03127 -0.00518 0.35857 38 A22 0.00135 0.00135 -0.00554 0.35981 39 A23 0.00633 0.00633 -0.00581 0.36985 40 A24 -0.00771 -0.00771 -0.00033 0.40061 41 A25 0.12406 0.12406 -0.02615 0.43569 42 A26 -0.00534 -0.00534 0.12282 0.83462 43 A27 0.03148 0.03148 0.000001000.00000 44 A28 -0.01478 -0.01478 0.000001000.00000 45 A29 -0.02169 -0.02169 0.000001000.00000 46 A30 -0.01816 -0.01816 0.000001000.00000 47 D1 0.05583 0.05583 0.000001000.00000 48 D2 0.05698 0.05698 0.000001000.00000 49 D3 0.16507 0.16507 0.000001000.00000 50 D4 0.16622 0.16622 0.000001000.00000 51 D5 -0.00205 -0.00205 0.000001000.00000 52 D6 -0.00090 -0.00090 0.000001000.00000 53 D7 -0.00278 -0.00278 0.000001000.00000 54 D8 -0.01613 -0.01613 0.000001000.00000 55 D9 -0.00597 -0.00597 0.000001000.00000 56 D10 0.00830 0.00830 0.000001000.00000 57 D11 -0.00506 -0.00506 0.000001000.00000 58 D12 0.00511 0.00511 0.000001000.00000 59 D13 0.01234 0.01234 0.000001000.00000 60 D14 -0.00102 -0.00102 0.000001000.00000 61 D15 0.00915 0.00915 0.000001000.00000 62 D16 0.05623 0.05623 0.000001000.00000 63 D17 0.16686 0.16686 0.000001000.00000 64 D18 0.00345 0.00345 0.000001000.00000 65 D19 0.05499 0.05499 0.000001000.00000 66 D20 0.16562 0.16562 0.000001000.00000 67 D21 0.00221 0.00221 0.000001000.00000 68 D22 -0.00615 -0.00615 0.000001000.00000 69 D23 -0.01812 -0.01812 0.000001000.00000 70 D24 -0.00841 -0.00841 0.000001000.00000 71 D25 0.00049 0.00049 0.000001000.00000 72 D26 -0.01148 -0.01148 0.000001000.00000 73 D27 -0.00177 -0.00177 0.000001000.00000 74 D28 0.01442 0.01442 0.000001000.00000 75 D29 0.00245 0.00245 0.000001000.00000 76 D30 0.01216 0.01216 0.000001000.00000 77 D31 -0.06116 -0.06116 0.000001000.00000 78 D32 -0.06045 -0.06045 0.000001000.00000 79 D33 -0.00029 -0.00029 0.000001000.00000 80 D34 0.00042 0.00042 0.000001000.00000 81 D35 -0.16517 -0.16517 0.000001000.00000 82 D36 -0.16445 -0.16445 0.000001000.00000 83 D37 -0.05637 -0.05637 0.000001000.00000 84 D38 0.00362 0.00362 0.000001000.00000 85 D39 -0.16962 -0.16962 0.000001000.00000 86 D40 -0.05653 -0.05653 0.000001000.00000 87 D41 0.00346 0.00346 0.000001000.00000 88 D42 -0.16978 -0.16978 0.000001000.00000 RFO step: Lambda0=1.289244900D-03 Lambda=-6.69490151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.08620144 RMS(Int)= 0.00672162 Iteration 2 RMS(Cart)= 0.00727453 RMS(Int)= 0.00284980 Iteration 3 RMS(Cart)= 0.00008648 RMS(Int)= 0.00284938 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00284938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61496 -0.06198 0.00000 -0.00025 -0.00483 2.61013 R2 4.65894 0.08476 0.00000 -0.06150 -0.06193 4.59702 R3 2.06009 -0.01289 0.00000 -0.00862 -0.00862 2.05147 R4 2.06184 -0.01201 0.00000 -0.00573 -0.00573 2.05611 R5 2.70233 -0.04966 0.00000 -0.04521 -0.04746 2.65487 R6 2.04445 -0.02850 0.00000 -0.01586 -0.01586 2.02859 R7 4.64592 0.06466 0.00000 -0.02820 -0.02758 4.61833 R8 2.05762 -0.01081 0.00000 -0.00756 -0.00756 2.05006 R9 2.06187 -0.00917 0.00000 -0.00542 -0.00542 2.05645 R10 2.64296 -0.04579 0.00000 0.03441 0.03597 2.67894 R11 2.05697 -0.00964 0.00000 -0.01009 -0.01009 2.04688 R12 2.06042 -0.01031 0.00000 -0.00650 -0.00650 2.05392 R13 2.68999 -0.06734 0.00000 -0.02785 -0.02302 2.66697 R14 2.07211 -0.03179 0.00000 0.01077 0.01077 2.08288 R15 2.05729 -0.01199 0.00000 -0.00917 -0.00917 2.04812 R16 2.05828 -0.01294 0.00000 -0.00526 -0.00526 2.05303 A1 1.31904 0.02922 0.00000 0.04742 0.04547 1.36451 A2 2.11489 -0.00165 0.00000 0.03342 0.03407 2.14895 A3 2.12204 -0.00569 0.00000 -0.04562 -0.04580 2.07625 A4 1.75219 0.01009 0.00000 -0.02278 -0.02320 1.72899 A5 1.90511 -0.03768 0.00000 -0.00165 0.00053 1.90564 A6 2.00900 0.00645 0.00000 0.00595 0.00556 2.01456 A7 2.20481 0.04343 0.00000 -0.03636 -0.03636 2.16845 A8 1.96359 -0.02152 0.00000 0.07234 0.07150 2.03509 A9 2.11478 -0.02190 0.00000 -0.03596 -0.03660 2.07818 A10 1.46531 0.03820 0.00000 -0.04925 -0.04712 1.41818 A11 2.12863 -0.00807 0.00000 0.01691 0.01338 2.14201 A12 2.00816 -0.00939 0.00000 0.01567 0.01641 2.02457 A13 1.85090 0.00529 0.00000 -0.01047 -0.01072 1.84018 A14 2.04598 -0.04278 0.00000 -0.00323 -0.00378 2.04221 A15 1.92080 0.01429 0.00000 0.01157 0.01137 1.93216 A16 1.38787 0.03586 0.00000 0.11712 0.12537 1.51324 A17 1.98493 -0.04480 0.00000 -0.09813 -0.09756 1.88737 A18 1.91668 0.00697 0.00000 -0.02251 -0.02987 1.88682 A19 2.12406 -0.00910 0.00000 -0.02877 -0.02895 2.09511 A20 2.06580 -0.00615 0.00000 -0.00681 -0.00636 2.05944 A21 1.91390 0.01526 0.00000 0.03567 0.03426 1.94816 A22 2.13172 0.03932 0.00000 -0.12198 -0.12615 2.00557 A23 1.99756 -0.01985 0.00000 0.10907 0.10576 2.10332 A24 2.15153 -0.02093 0.00000 0.00429 0.00364 2.15517 A25 1.52697 0.03596 0.00000 0.03234 0.04613 1.57310 A26 1.79302 -0.04205 0.00000 -0.07309 -0.07777 1.71525 A27 1.71319 0.00985 0.00000 0.03797 0.03380 1.74700 A28 2.06434 -0.00366 0.00000 0.02806 0.02759 2.09193 A29 2.12688 -0.00391 0.00000 -0.02583 -0.02850 2.09838 A30 2.03471 0.00554 0.00000 -0.00230 -0.00056 2.03415 D1 1.90396 -0.05317 0.00000 -0.02157 -0.02215 1.88181 D2 -1.23786 -0.03419 0.00000 0.03612 0.03686 -1.20100 D3 -2.74629 -0.02357 0.00000 -0.02803 -0.02863 -2.77492 D4 0.39507 -0.00458 0.00000 0.02966 0.03039 0.42546 D5 0.09124 -0.02604 0.00000 -0.05180 -0.05145 0.03978 D6 -3.05059 -0.00705 0.00000 0.00589 0.00756 -3.04302 D7 -0.00737 -0.00196 0.00000 0.08837 0.08786 0.08049 D8 -2.07455 -0.00355 0.00000 0.05729 0.05667 -2.01788 D9 2.11907 -0.00046 0.00000 0.06825 0.06948 2.18854 D10 -2.09742 -0.00020 0.00000 0.04638 0.04616 -2.05126 D11 2.11859 -0.00178 0.00000 0.01530 0.01497 2.13356 D12 0.02902 0.00130 0.00000 0.02627 0.02777 0.05679 D13 2.06767 0.00327 0.00000 0.05210 0.05146 2.11913 D14 0.00049 0.00169 0.00000 0.02102 0.02027 0.02077 D15 -2.08907 0.00478 0.00000 0.03199 0.03308 -2.05600 D16 -1.92454 0.05319 0.00000 0.04023 0.03936 -1.88517 D17 2.52316 0.02384 0.00000 0.08201 0.08098 2.60414 D18 0.12241 0.02255 0.00000 0.01533 0.01459 0.13700 D19 1.21731 0.03269 0.00000 -0.02208 -0.02103 1.19628 D20 -0.61818 0.00334 0.00000 0.01971 0.02059 -0.59759 D21 -3.01893 0.00205 0.00000 -0.04698 -0.04580 -3.06473 D22 -0.11182 -0.00029 0.00000 -0.02347 -0.01826 -0.13007 D23 1.98537 0.00228 0.00000 -0.01204 -0.01086 1.97451 D24 -2.14584 -0.00469 0.00000 -0.05319 -0.05097 -2.19682 D25 2.00986 0.00199 0.00000 -0.01983 -0.01640 1.99345 D26 -2.17614 0.00456 0.00000 -0.00840 -0.00901 -2.18515 D27 -0.02417 -0.00241 0.00000 -0.04955 -0.04912 -0.07329 D28 -2.12104 -0.00416 0.00000 -0.01525 -0.01263 -2.13367 D29 -0.02385 -0.00158 0.00000 -0.00382 -0.00523 -0.02909 D30 2.12812 -0.00856 0.00000 -0.04497 -0.04535 2.08277 D31 1.78258 -0.05539 0.00000 -0.15012 -0.14489 1.63769 D32 -1.28733 -0.03226 0.00000 -0.02078 -0.01485 -1.30217 D33 -0.16370 -0.02348 0.00000 -0.10262 -0.10242 -0.26612 D34 3.04958 -0.00035 0.00000 0.02672 0.02763 3.07721 D35 -2.63355 -0.02908 0.00000 -0.11602 -0.11339 -2.74693 D36 0.57973 -0.00595 0.00000 0.01332 0.01665 0.59639 D37 -1.80636 0.05973 0.00000 0.16011 0.15632 -1.65004 D38 -0.00665 0.03107 0.00000 0.09669 0.09550 0.08885 D39 2.76557 0.02594 0.00000 0.09640 0.09111 2.85668 D40 1.25717 0.03491 0.00000 0.02287 0.02591 1.28308 D41 3.05687 0.00625 0.00000 -0.04054 -0.03490 3.02197 D42 -0.45409 0.00112 0.00000 -0.04084 -0.03930 -0.49338 Item Value Threshold Converged? Maximum Force 0.084760 0.000450 NO RMS Force 0.027777 0.000300 NO Maximum Displacement 0.339083 0.001800 NO RMS Displacement 0.087531 0.001200 NO Predicted change in Energy=-4.046900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382495 3.800720 1.525150 2 6 0 1.692036 2.607290 1.442875 3 6 0 2.147726 1.476885 0.744120 4 6 0 0.349618 2.148802 -0.768516 5 6 0 -0.009999 3.104207 0.215130 6 6 0 0.552554 4.385643 0.032870 7 1 0 2.207795 4.534579 2.305814 8 1 0 0.723680 2.579308 1.905341 9 1 0 -0.520010 2.790009 1.140353 10 1 0 1.136876 4.597098 -0.855113 11 1 0 0.143253 5.242729 0.560293 12 1 0 3.325291 3.901789 0.991511 13 1 0 1.906615 0.463483 1.047051 14 1 0 3.164012 1.531811 0.358913 15 1 0 0.796383 2.472168 -1.700760 16 1 0 -0.306408 1.294508 -0.913918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381223 0.000000 3 C 2.462790 1.404895 0.000000 4 C 3.481713 2.627270 2.443917 0.000000 5 C 2.815193 2.156666 2.753868 1.417632 0.000000 6 C 2.432636 2.539502 3.392835 2.384714 1.411298 7 H 1.085590 2.173732 3.433947 4.312337 3.366828 8 H 2.094769 1.073485 2.142820 2.734002 1.915886 9 H 3.097440 2.240101 2.999685 2.193439 1.102211 10 H 2.802041 3.090030 3.648986 2.573214 2.165517 11 H 2.832762 3.181700 4.270045 3.373530 2.171612 12 H 1.088049 2.132364 2.707032 3.876247 3.516115 13 H 3.404731 2.190578 1.084843 2.925888 3.367332 14 H 2.668113 2.120930 1.088227 3.093959 3.545060 15 H 3.832400 3.271527 2.965494 1.083164 2.172638 16 H 4.411389 3.357328 2.967343 1.086890 2.153513 6 7 8 9 10 6 C 0.000000 7 H 2.815720 0.000000 8 H 2.607351 2.487179 0.000000 9 H 2.218774 3.441328 1.475251 0.000000 10 H 1.083817 3.337998 3.444171 3.161127 0.000000 11 H 1.086415 2.794754 3.039713 2.606189 1.845941 12 H 2.973412 1.837556 3.058173 4.005564 2.946631 13 H 4.271462 4.271887 2.571520 3.363025 4.614922 14 H 3.882058 3.704240 3.073094 3.970608 3.870287 15 H 2.593513 4.722102 3.608424 3.147353 2.312224 16 H 3.345047 5.214015 3.264968 2.549937 3.604668 11 12 13 14 15 11 H 0.000000 12 H 3.479861 0.000000 13 H 5.117379 3.719903 0.000000 14 H 4.789201 2.458249 1.787709 0.000000 15 H 3.635236 3.960746 3.580209 3.276002 0.000000 16 H 4.238389 4.859816 3.071396 3.704082 1.795036 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 -1.457833 1.007726 0.168669 2 6 0 -0.988098 -0.138920 -0.441519 3 6 0 -1.010363 -1.413983 0.147927 4 6 0 1.392917 -0.988393 0.273819 5 6 0 1.145219 0.171654 -0.502464 6 6 0 0.948856 1.354396 0.242067 7 1 0 -1.742270 1.898924 -0.382118 8 1 0 -0.533320 -0.018201 -1.406390 9 1 0 0.927838 0.088169 -1.579796 10 1 0 1.075550 1.341757 1.318379 11 1 0 1.016499 2.323921 -0.243468 12 1 0 -1.841129 0.944475 1.185002 13 1 0 -1.112153 -2.325955 -0.430718 14 1 0 -1.548066 -1.494417 1.090606 15 1 0 1.664435 -0.894220 1.318163 16 1 0 1.908423 -1.819336 -0.200647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4837420 3.6636826 2.3682233 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 227.3168977232 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989636 -0.005728 0.013589 0.142836 Ang= -16.51 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=4724344. 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) = -231.481299607 A.U. after 16 cycles NFock= 16 Conv=0.17D-08 -V/T= 2.0024 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 -0.002714505 -0.019211792 -0.006104913 2 6 0.091126408 -0.023438254 0.060060200 3 6 0.001649237 0.019636863 0.007709410 4 6 -0.026207817 0.003799871 0.023611840 5 6 -0.032764083 0.042500483 -0.096455378 6 6 -0.033727015 -0.022774877 0.015966031 7 1 -0.008422270 -0.004760372 -0.011714858 8 1 0.034593032 -0.012147049 0.022382387 9 1 -0.015530901 0.017329458 -0.039905447 10 1 -0.006029391 -0.003982504 0.007364675 11 1 0.011745684 -0.007929857 0.002266128 12 1 -0.008407806 -0.000373604 0.004518703 13 1 -0.015090117 0.010577995 -0.006582595 14 1 -0.010459248 0.003079047 -0.006245160 15 1 0.005252503 0.001307368 0.012208171 16 1 0.014986288 -0.003612778 0.010920806 ------------------------------------------------------------------- Cartesian Forces: Max 0.096455378 RMS 0.026757076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061993391 RMS 0.022792079 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.12196 -0.05248 -0.03458 -0.01146 0.01117 Eigenvalues --- 0.01248 0.01342 0.02222 0.02313 0.02398 Eigenvalues --- 0.02592 0.02607 0.02806 0.03082 0.03347 Eigenvalues --- 0.05454 0.05881 0.06003 0.06157 0.06407 Eigenvalues --- 0.06996 0.07531 0.07577 0.11930 0.12501 Eigenvalues --- 0.13662 0.15002 0.24665 0.31988 0.33077 Eigenvalues --- 0.34897 0.35052 0.35241 0.35472 0.35626 Eigenvalues --- 0.35851 0.35857 0.35979 0.36967 0.40104 Eigenvalues --- 0.44220 0.835891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D4 D42 1 0.57630 -0.57502 -0.17103 -0.17074 0.16999 D3 D35 D20 D39 D36 1 -0.16937 0.16928 -0.16897 0.16810 0.16503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05010 -0.05010 0.00864 -0.12196 2 R2 -0.57630 0.57630 -0.01044 -0.05248 3 R3 0.00379 -0.00379 -0.00443 -0.03458 4 R4 0.00281 -0.00281 -0.01548 -0.01146 5 R5 -0.05565 0.05565 0.00052 0.01117 6 R6 -0.00071 0.00071 0.00349 0.01248 7 R7 0.57502 -0.57502 0.00013 0.01342 8 R8 -0.00442 0.00442 0.00274 0.02222 9 R9 -0.00321 0.00321 0.00765 0.02313 10 R10 -0.05336 0.05336 -0.00097 0.02398 11 R11 -0.00340 0.00340 -0.00269 0.02592 12 R12 -0.00434 0.00434 0.00342 0.02607 13 R13 0.05635 -0.05635 -0.01213 0.02806 14 R14 0.00040 -0.00040 0.00081 0.03082 15 R15 0.00264 -0.00264 0.00092 0.03347 16 R16 0.00383 -0.00383 0.00118 0.05454 17 A1 0.10747 -0.10747 0.00000 0.05881 18 A2 -0.01042 0.01042 -0.00074 0.06003 19 A3 -0.01481 0.01481 0.00491 0.06157 20 A4 0.03097 -0.03097 0.00696 0.06407 21 A5 0.00522 -0.00522 -0.00060 0.06996 22 A6 -0.02039 0.02039 -0.00041 0.07531 23 A7 -0.00099 0.00099 -0.00367 0.07577 24 A8 -0.00979 0.00979 0.00008 0.11930 25 A9 0.01070 -0.01070 0.00111 0.12501 26 A10 -0.11287 0.11287 -0.00660 0.13662 27 A11 0.03191 -0.03191 -0.00170 0.15002 28 A12 0.03292 -0.03292 -0.00224 0.24665 29 A13 -0.03171 0.03171 -0.00363 0.31988 30 A14 -0.00735 0.00735 0.00832 0.33077 31 A15 0.03169 -0.03169 -0.00051 0.34897 32 A16 -0.10766 0.10766 0.00007 0.35052 33 A17 -0.00545 0.00545 0.00024 0.35241 34 A18 -0.04028 0.04028 -0.00047 0.35472 35 A19 0.02556 -0.02556 -0.00124 0.35626 36 A20 0.03889 -0.03889 -0.00900 0.35851 37 A21 0.03112 -0.03112 -0.00088 0.35857 38 A22 -0.00208 0.00208 -0.00451 0.35979 39 A23 0.01026 -0.01026 0.00310 0.36967 40 A24 -0.00878 0.00878 -0.00205 0.40104 41 A25 0.11874 -0.11874 -0.01781 0.44220 42 A26 -0.00228 0.00228 0.10068 0.83589 43 A27 0.03441 -0.03441 0.000001000.00000 44 A28 -0.00975 0.00975 0.000001000.00000 45 A29 -0.02743 0.02743 0.000001000.00000 46 A30 -0.01813 0.01813 0.000001000.00000 47 D1 0.06122 -0.06122 0.000001000.00000 48 D2 0.06259 -0.06259 0.000001000.00000 49 D3 0.16937 -0.16937 0.000001000.00000 50 D4 0.17074 -0.17074 0.000001000.00000 51 D5 -0.00118 0.00118 0.000001000.00000 52 D6 0.00020 -0.00020 0.000001000.00000 53 D7 -0.00331 0.00331 0.000001000.00000 54 D8 -0.01337 0.01337 0.000001000.00000 55 D9 -0.00281 0.00281 0.000001000.00000 56 D10 0.00579 -0.00579 0.000001000.00000 57 D11 -0.00427 0.00427 0.000001000.00000 58 D12 0.00628 -0.00628 0.000001000.00000 59 D13 0.01121 -0.01121 0.000001000.00000 60 D14 0.00115 -0.00115 0.000001000.00000 61 D15 0.01171 -0.01171 0.000001000.00000 62 D16 0.06251 -0.06251 0.000001000.00000 63 D17 0.17103 -0.17103 0.000001000.00000 64 D18 0.00372 -0.00372 0.000001000.00000 65 D19 0.06045 -0.06045 0.000001000.00000 66 D20 0.16897 -0.16897 0.000001000.00000 67 D21 0.00166 -0.00166 0.000001000.00000 68 D22 -0.00638 0.00638 0.000001000.00000 69 D23 -0.01728 0.01728 0.000001000.00000 70 D24 -0.00637 0.00637 0.000001000.00000 71 D25 0.00114 -0.00114 0.000001000.00000 72 D26 -0.00975 0.00975 0.000001000.00000 73 D27 0.00115 -0.00115 0.000001000.00000 74 D28 0.01244 -0.01244 0.000001000.00000 75 D29 0.00155 -0.00155 0.000001000.00000 76 D30 0.01245 -0.01245 0.000001000.00000 77 D31 -0.06972 0.06972 0.000001000.00000 78 D32 -0.06547 0.06547 0.000001000.00000 79 D33 -0.00320 0.00320 0.000001000.00000 80 D34 0.00105 -0.00105 0.000001000.00000 81 D35 -0.16928 0.16928 0.000001000.00000 82 D36 -0.16503 0.16503 0.000001000.00000 83 D37 -0.06071 0.06071 0.000001000.00000 84 D38 0.00487 -0.00487 0.000001000.00000 85 D39 -0.16810 0.16810 0.000001000.00000 86 D40 -0.06260 0.06260 0.000001000.00000 87 D41 0.00298 -0.00298 0.000001000.00000 88 D42 -0.16999 0.16999 0.000001000.00000 RFO step: Lambda0=6.086503566D-04 Lambda=-5.57921215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.08712674 RMS(Int)= 0.00618213 Iteration 2 RMS(Cart)= 0.00665217 RMS(Int)= 0.00260297 Iteration 3 RMS(Cart)= 0.00006641 RMS(Int)= 0.00260269 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00260269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61013 -0.04269 0.00000 0.01806 0.01963 2.62976 R2 4.59702 0.06199 0.00000 -0.07995 -0.07865 4.51837 R3 2.05147 -0.01029 0.00000 -0.00635 -0.00635 2.04512 R4 2.05611 -0.00954 0.00000 -0.00863 -0.00863 2.04749 R5 2.65487 -0.03693 0.00000 -0.02514 -0.02070 2.63417 R6 2.02859 -0.02125 0.00000 0.01309 0.01309 2.04168 R7 4.61833 0.04548 0.00000 -0.05404 -0.05545 4.56289 R8 2.05006 -0.00837 0.00000 -0.00445 -0.00445 2.04561 R9 2.05645 -0.00740 0.00000 -0.00961 -0.00961 2.04684 R10 2.67894 -0.03922 0.00000 0.00858 0.00428 2.68322 R11 2.04688 -0.00795 0.00000 -0.00369 -0.00369 2.04320 R12 2.05392 -0.00767 0.00000 -0.00690 -0.00690 2.04703 R13 2.66697 -0.04724 0.00000 -0.03227 -0.03369 2.63327 R14 2.08288 -0.03125 0.00000 -0.02325 -0.02325 2.05962 R15 2.04812 -0.01006 0.00000 -0.00430 -0.00430 2.04382 R16 2.05303 -0.00958 0.00000 -0.00510 -0.00510 2.04793 A1 1.36451 0.02904 0.00000 0.12518 0.13234 1.49685 A2 2.14895 -0.00285 0.00000 0.00246 0.00129 2.15024 A3 2.07625 -0.00423 0.00000 -0.02734 -0.02664 2.04961 A4 1.72899 0.00562 0.00000 -0.00379 -0.01049 1.71850 A5 1.90564 -0.03230 0.00000 -0.09243 -0.09100 1.81464 A6 2.01456 0.00565 0.00000 0.01440 0.01354 2.02810 A7 2.16845 0.04114 0.00000 -0.10051 -0.10433 2.06412 A8 2.03509 -0.02038 0.00000 0.10163 0.09859 2.13368 A9 2.07818 -0.02155 0.00000 -0.00759 -0.00813 2.07005 A10 1.41818 0.03158 0.00000 0.01117 0.02269 1.44087 A11 2.14201 -0.00747 0.00000 -0.02486 -0.02717 2.11485 A12 2.02457 -0.00609 0.00000 0.04336 0.04135 2.06592 A13 1.84018 0.00291 0.00000 0.00788 0.00476 1.84494 A14 2.04221 -0.03614 0.00000 -0.08598 -0.08993 1.95228 A15 1.93216 0.01236 0.00000 0.01992 0.02047 1.95263 A16 1.51324 0.03402 0.00000 0.06080 0.05879 1.57203 A17 1.88737 -0.03855 0.00000 -0.01575 -0.01448 1.87288 A18 1.88682 0.00319 0.00000 -0.04910 -0.04955 1.83727 A19 2.09511 -0.00830 0.00000 -0.05674 -0.05637 2.03874 A20 2.05944 -0.00306 0.00000 0.04369 0.04560 2.10504 A21 1.94816 0.01136 0.00000 0.01426 0.01329 1.96145 A22 2.00557 0.03827 0.00000 -0.01898 -0.01968 1.98589 A23 2.10332 -0.02070 0.00000 0.05704 0.05648 2.15980 A24 2.15517 -0.02131 0.00000 -0.04736 -0.04728 2.10789 A25 1.57310 0.03060 0.00000 -0.04295 -0.04126 1.53184 A26 1.71525 -0.03516 0.00000 0.01280 0.01241 1.72766 A27 1.74700 0.00765 0.00000 0.01181 0.01120 1.75820 A28 2.09193 -0.00360 0.00000 0.00169 0.00326 2.09519 A29 2.09838 -0.00196 0.00000 0.01283 0.01090 2.10928 A30 2.03415 0.00408 0.00000 -0.00738 -0.00740 2.02675 D1 1.88181 -0.04497 0.00000 -0.15313 -0.14836 1.73345 D2 -1.20100 -0.02807 0.00000 -0.02331 -0.01716 -1.21815 D3 -2.77492 -0.01905 0.00000 -0.07777 -0.07579 -2.85071 D4 0.42546 -0.00215 0.00000 0.05205 0.05542 0.48088 D5 0.03978 -0.02326 0.00000 -0.11368 -0.11364 -0.07386 D6 -3.04302 -0.00636 0.00000 0.01614 0.01756 -3.02546 D7 0.08049 -0.00404 0.00000 -0.01320 -0.00800 0.07249 D8 -2.01788 -0.00250 0.00000 -0.00875 -0.00533 -2.02321 D9 2.18854 0.00117 0.00000 -0.00777 -0.00427 2.18427 D10 -2.05126 -0.00195 0.00000 -0.02340 -0.02234 -2.07360 D11 2.13356 -0.00041 0.00000 -0.01895 -0.01968 2.11388 D12 0.05679 0.00326 0.00000 -0.01797 -0.01861 0.03818 D13 2.11913 0.00162 0.00000 -0.00120 -0.00051 2.11863 D14 0.02077 0.00315 0.00000 0.00325 0.00216 0.02292 D15 -2.05600 0.00683 0.00000 0.00423 0.00322 -2.05278 D16 -1.88517 0.04406 0.00000 0.16355 0.16146 -1.72371 D17 2.60414 0.02081 0.00000 0.14692 0.14212 2.74626 D18 0.13700 0.01815 0.00000 0.07578 0.07423 0.21123 D19 1.19628 0.02688 0.00000 0.03405 0.03866 1.23495 D20 -0.59759 0.00363 0.00000 0.01742 0.01932 -0.57827 D21 -3.06473 0.00097 0.00000 -0.05372 -0.04857 -3.11330 D22 -0.13007 0.00523 0.00000 0.11060 0.11067 -0.01940 D23 1.97451 0.00334 0.00000 0.06953 0.06938 2.04389 D24 -2.19682 -0.00347 0.00000 0.04913 0.05019 -2.14663 D25 1.99345 0.00471 0.00000 0.08729 0.08791 2.08137 D26 -2.18515 0.00281 0.00000 0.04622 0.04662 -2.13853 D27 -0.07329 -0.00399 0.00000 0.02582 0.02743 -0.04586 D28 -2.13367 -0.00102 0.00000 0.06204 0.06109 -2.07258 D29 -0.02909 -0.00291 0.00000 0.02098 0.01980 -0.00928 D30 2.08277 -0.00972 0.00000 0.00058 0.00061 2.08339 D31 1.63769 -0.04743 0.00000 -0.02203 -0.02442 1.61327 D32 -1.30217 -0.02569 0.00000 0.03262 0.03194 -1.27023 D33 -0.26612 -0.02156 0.00000 -0.03180 -0.03192 -0.29804 D34 3.07721 0.00017 0.00000 0.02285 0.02444 3.10164 D35 -2.74693 -0.02573 0.00000 -0.03975 -0.04047 -2.78740 D36 0.59639 -0.00399 0.00000 0.01489 0.01589 0.61228 D37 -1.65004 0.05037 0.00000 0.03995 0.03863 -1.61141 D38 0.08885 0.02715 0.00000 0.02991 0.02927 0.11812 D39 2.85668 0.02348 0.00000 0.05020 0.04916 2.90584 D40 1.28308 0.02829 0.00000 -0.00284 -0.00248 1.28059 D41 3.02197 0.00507 0.00000 -0.01288 -0.01185 3.01012 D42 -0.49338 0.00140 0.00000 0.00741 0.00805 -0.48534 Item Value Threshold Converged? Maximum Force 0.061993 0.000450 NO RMS Force 0.022792 0.000300 NO Maximum Displacement 0.364047 0.001800 NO RMS Displacement 0.087759 0.001200 NO Predicted change in Energy=-3.368323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305178 3.756513 1.501587 2 6 0 1.664040 2.522158 1.545105 3 6 0 2.166150 1.489297 0.755072 4 6 0 0.379208 2.170377 -0.719088 5 6 0 -0.017529 3.161622 0.216937 6 6 0 0.565285 4.408012 -0.003500 7 1 0 2.163573 4.524561 2.250770 8 1 0 0.706159 2.386663 2.026137 9 1 0 -0.518141 2.938892 1.159102 10 1 0 1.162605 4.577499 -0.889061 11 1 0 0.188521 5.293641 0.494647 12 1 0 3.207302 3.829729 0.905979 13 1 0 1.968295 0.452668 0.995974 14 1 0 3.138778 1.618498 0.296267 15 1 0 0.833886 2.519465 -1.635837 16 1 0 -0.221394 1.281434 -0.868978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391612 0.000000 3 C 2.391001 1.393941 0.000000 4 C 3.340148 2.626998 2.414577 0.000000 5 C 2.720146 2.236207 2.802627 1.419898 0.000000 6 C 2.391018 2.676170 3.414249 2.356629 1.393468 7 H 1.082232 2.181081 3.383778 4.188819 3.278916 8 H 2.169909 1.080411 2.133647 2.773074 2.097019 9 H 2.959211 2.254901 3.077334 2.218885 1.089906 10 H 2.773930 3.225063 3.639680 2.537092 2.149572 11 H 2.803021 3.310851 4.295564 3.356232 2.159881 12 H 1.083484 2.121292 2.566007 3.659564 3.364622 13 H 3.359245 2.162616 1.082488 2.901235 3.448018 14 H 2.592064 2.133319 1.083143 2.991779 3.514228 15 H 3.679459 3.287485 2.924486 1.081214 2.137767 16 H 4.257835 3.304854 2.895015 1.083240 2.180797 6 7 8 9 10 6 C 0.000000 7 H 2.765835 0.000000 8 H 2.867948 2.597138 0.000000 9 H 2.164202 3.301162 1.598629 0.000000 10 H 1.081543 3.295949 3.675117 3.115271 0.000000 11 H 1.083716 2.752504 3.326249 2.546706 1.837485 12 H 2.853387 1.838648 3.097242 3.838826 2.821722 13 H 4.314178 4.265321 2.528747 3.519984 4.606162 14 H 3.807113 3.635424 3.082233 3.982584 3.750460 15 H 2.510633 4.571017 3.666607 3.132983 2.213873 16 H 3.338174 5.093012 3.234745 2.635970 3.574899 11 12 13 14 15 11 H 0.000000 12 H 3.380128 0.000000 13 H 5.182079 3.598302 0.000000 14 H 4.716995 2.294774 1.794095 0.000000 15 H 3.556897 3.716278 3.533407 3.139633 0.000000 16 H 4.257383 4.626039 2.993265 3.572416 1.798446 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 -1.023938 1.335434 0.178174 2 6 0 -1.064081 0.124825 -0.506952 3 6 0 -1.397269 -1.026084 0.205413 4 6 0 0.998926 -1.321867 0.236151 5 6 0 1.157346 -0.131452 -0.521426 6 6 0 1.343434 1.009353 0.256835 7 1 0 -1.035827 2.297468 -0.317380 8 1 0 -0.684382 0.018781 -1.512870 9 1 0 0.911341 -0.050245 -1.580097 10 1 0 1.466229 0.920236 1.327683 11 1 0 1.689633 1.935050 -0.187768 12 1 0 -1.323493 1.329920 1.219411 13 1 0 -1.794004 -1.899871 -0.295465 14 1 0 -1.802610 -0.914224 1.203603 15 1 0 1.314032 -1.287643 1.269863 16 1 0 1.172573 -2.290723 -0.216148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5574678 3.6534444 2.4187569 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 228.0074178073 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= 7.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988332 0.000200 -0.010375 0.151960 Ang= 17.52 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=4724357. 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) = -231.509395633 A.U. after 15 cycles NFock= 15 Conv=0.78D-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 -0.015627721 -0.016856446 0.006478431 2 6 0.087468709 -0.010964620 0.030077711 3 6 -0.010595355 0.004322622 0.011550451 4 6 -0.025963234 0.005737555 0.022430212 5 6 -0.016056393 0.028769537 -0.088023109 6 6 -0.020847868 -0.010664947 0.020100017 7 1 -0.006892886 -0.003602327 -0.008714613 8 1 0.029783353 -0.004306973 0.015834829 9 1 -0.013446279 0.008745910 -0.031147505 10 1 -0.005315442 -0.002147531 0.005623261 11 1 0.009496670 -0.006678864 0.002872295 12 1 -0.005838178 0.001210395 0.004875291 13 1 -0.012876020 0.006646645 -0.008281876 14 1 -0.008745970 0.003949310 -0.003490423 15 1 0.004673702 -0.002255865 0.008468273 16 1 0.010782914 -0.001904399 0.011346754 ------------------------------------------------------------------- Cartesian Forces: Max 0.088023109 RMS 0.022371688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044203432 RMS 0.018759861 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 --- -0.18754 -0.04334 -0.01745 0.00615 0.01188 Eigenvalues --- 0.01634 0.02047 0.02231 0.02299 0.02403 Eigenvalues --- 0.02598 0.02738 0.02816 0.03133 0.03525 Eigenvalues --- 0.05731 0.05887 0.06043 0.06191 0.06516 Eigenvalues --- 0.07128 0.07530 0.07710 0.11895 0.12374 Eigenvalues --- 0.14409 0.15905 0.29280 0.32035 0.33145 Eigenvalues --- 0.34899 0.35054 0.35241 0.35478 0.35639 Eigenvalues --- 0.35851 0.35857 0.35990 0.37101 0.40093 Eigenvalues --- 0.44596 0.841341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60944 -0.48906 -0.23910 -0.23874 0.21007 R13 A16 A10 A1 D17 1 0.20119 -0.11516 -0.11293 0.11263 0.11068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05372 0.21007 -0.00314 -0.18754 2 R2 -0.57404 -0.48906 0.01389 -0.04334 3 R3 0.00382 -0.00369 0.00664 -0.01745 4 R4 0.00277 -0.00432 -0.02472 0.00615 5 R5 -0.05250 -0.23874 0.00442 0.01188 6 R6 -0.00028 0.00180 0.01454 0.01634 7 R7 0.57141 0.60944 -0.00128 0.02047 8 R8 -0.00435 0.00118 -0.00699 0.02231 9 R9 -0.00325 0.00408 0.01880 0.02299 10 R10 -0.05602 -0.23910 0.00094 0.02403 11 R11 -0.00330 0.00427 0.00195 0.02598 12 R12 -0.00433 0.00105 -0.01977 0.02738 13 R13 0.05313 0.20119 0.00595 0.02816 14 R14 -0.00005 -0.00194 -0.00281 0.03133 15 R15 0.00272 -0.00406 0.00435 0.03525 16 R16 0.00386 -0.00356 -0.00390 0.05731 17 A1 0.11258 0.11263 -0.00080 0.05887 18 A2 -0.01858 -0.01685 0.00302 0.06043 19 A3 -0.01483 -0.03246 0.00505 0.06191 20 A4 0.02799 -0.03460 0.01256 0.06516 21 A5 0.00827 0.02478 0.00000 0.07128 22 A6 -0.01976 0.01206 -0.00102 0.07530 23 A7 -0.00100 0.00857 0.00728 0.07710 24 A8 -0.01024 -0.00347 0.00005 0.11895 25 A9 0.01099 -0.00564 0.00189 0.12374 26 A10 -0.10660 -0.11293 -0.00506 0.14409 27 A11 0.03084 0.03588 -0.00303 0.15905 28 A12 0.02556 0.03947 -0.00607 0.29280 29 A13 -0.03412 0.01418 0.00474 0.32035 30 A14 -0.01039 -0.01046 0.01573 0.33145 31 A15 0.03039 -0.00894 -0.00015 0.34899 32 A16 -0.10967 -0.11516 -0.00049 0.35054 33 A17 -0.01113 -0.00840 0.00032 0.35241 34 A18 -0.03416 0.01031 -0.00195 0.35478 35 A19 0.02607 0.03472 -0.00056 0.35639 36 A20 0.04021 0.04545 -0.01430 0.35851 37 A21 0.03037 -0.00708 -0.00115 0.35857 38 A22 -0.00349 0.01407 -0.00658 0.35990 39 A23 0.01278 0.00068 0.00168 0.37101 40 A24 -0.01019 -0.01517 -0.00294 0.40093 41 A25 0.11049 0.09618 -0.02285 0.44596 42 A26 0.00360 0.02902 0.16621 0.84134 43 A27 0.03437 -0.02783 0.000001000.00000 44 A28 -0.00786 -0.02540 0.000001000.00000 45 A29 -0.02479 -0.01859 0.000001000.00000 46 A30 -0.01867 0.00941 0.000001000.00000 47 D1 0.06613 0.07341 0.000001000.00000 48 D2 0.06640 0.07730 0.000001000.00000 49 D3 0.17261 0.10514 0.000001000.00000 50 D4 0.17288 0.10903 0.000001000.00000 51 D5 -0.00057 -0.01108 0.000001000.00000 52 D6 -0.00031 -0.00718 0.000001000.00000 53 D7 -0.00073 -0.00182 0.000001000.00000 54 D8 -0.01064 0.00716 0.000001000.00000 55 D9 -0.00181 -0.00367 0.000001000.00000 56 D10 0.00327 0.00093 0.000001000.00000 57 D11 -0.00663 0.00992 0.000001000.00000 58 D12 0.00219 -0.00091 0.000001000.00000 59 D13 0.01156 -0.00697 0.000001000.00000 60 D14 0.00165 0.00202 0.000001000.00000 61 D15 0.01047 -0.00881 0.000001000.00000 62 D16 0.06974 0.06106 0.000001000.00000 63 D17 0.17214 0.11068 0.000001000.00000 64 D18 0.00330 -0.00788 0.000001000.00000 65 D19 0.06718 0.05748 0.000001000.00000 66 D20 0.16958 0.10710 0.000001000.00000 67 D21 0.00074 -0.01146 0.000001000.00000 68 D22 -0.00179 0.00455 0.000001000.00000 69 D23 -0.01487 -0.00084 0.000001000.00000 70 D24 -0.00284 -0.00786 0.000001000.00000 71 D25 0.00321 0.01386 0.000001000.00000 72 D26 -0.00987 0.00847 0.000001000.00000 73 D27 0.00216 0.00144 0.000001000.00000 74 D28 0.01225 0.00601 0.000001000.00000 75 D29 -0.00083 0.00063 0.000001000.00000 76 D30 0.01120 -0.00640 0.000001000.00000 77 D31 -0.07223 -0.05703 0.000001000.00000 78 D32 -0.06658 -0.05309 0.000001000.00000 79 D33 -0.00545 0.00804 0.000001000.00000 80 D34 0.00020 0.01198 0.000001000.00000 81 D35 -0.17296 -0.10779 0.000001000.00000 82 D36 -0.16731 -0.10386 0.000001000.00000 83 D37 -0.06444 -0.07924 0.000001000.00000 84 D38 0.00335 0.00872 0.000001000.00000 85 D39 -0.16904 -0.10312 0.000001000.00000 86 D40 -0.06617 -0.08063 0.000001000.00000 87 D41 0.00161 0.00733 0.000001000.00000 88 D42 -0.17078 -0.10450 0.000001000.00000 RFO step: Lambda0=5.247223756D-05 Lambda=-6.55174810D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.08120937 RMS(Int)= 0.00446271 Iteration 2 RMS(Cart)= 0.00529412 RMS(Int)= 0.00177213 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00177208 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00177208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62976 -0.03283 0.00000 -0.01944 -0.01842 2.61135 R2 4.51837 0.04420 0.00000 -0.10608 -0.10589 4.41248 R3 2.04512 -0.00769 0.00000 -0.00676 -0.00676 2.03836 R4 2.04749 -0.00746 0.00000 -0.00866 -0.00866 2.03883 R5 2.63417 -0.02560 0.00000 0.01521 0.01397 2.64814 R6 2.04168 -0.01882 0.00000 0.00862 0.00862 2.05030 R7 4.56289 0.03280 0.00000 -0.10008 -0.10030 4.46259 R8 2.04561 -0.00585 0.00000 -0.00688 -0.00688 2.03873 R9 2.04684 -0.00590 0.00000 -0.00791 -0.00791 2.03893 R10 2.68322 -0.03300 0.00000 -0.03724 -0.03589 2.64733 R11 2.04320 -0.00594 0.00000 -0.00766 -0.00766 2.03554 R12 2.04703 -0.00599 0.00000 -0.00718 -0.00718 2.03985 R13 2.63327 -0.03136 0.00000 0.02221 0.02116 2.65443 R14 2.05962 -0.02254 0.00000 -0.01181 -0.01181 2.04781 R15 2.04382 -0.00788 0.00000 -0.00814 -0.00814 2.03568 R16 2.04793 -0.00744 0.00000 -0.00937 -0.00937 2.03856 A1 1.49685 0.02486 0.00000 0.00384 0.00818 1.50503 A2 2.15024 -0.00431 0.00000 -0.02358 -0.02499 2.12525 A3 2.04961 -0.00059 0.00000 0.02691 0.02737 2.07698 A4 1.71850 0.00547 0.00000 0.02044 0.01936 1.73786 A5 1.81464 -0.02789 0.00000 -0.03458 -0.03613 1.77851 A6 2.02810 0.00341 0.00000 -0.00065 -0.00011 2.02799 A7 2.06412 0.04065 0.00000 -0.04941 -0.05055 2.01357 A8 2.13368 -0.02310 0.00000 -0.03685 -0.03740 2.09629 A9 2.07005 -0.01988 0.00000 0.06980 0.06696 2.13701 A10 1.44087 0.02863 0.00000 0.10134 0.10228 1.54315 A11 2.11485 -0.00418 0.00000 0.00684 0.00846 2.12331 A12 2.06592 -0.00585 0.00000 -0.03221 -0.03103 2.03489 A13 1.84494 0.00018 0.00000 -0.04428 -0.04694 1.79800 A14 1.95228 -0.03073 0.00000 -0.06509 -0.06418 1.88810 A15 1.95263 0.00996 0.00000 0.02835 0.02606 1.97869 A16 1.57203 0.02656 0.00000 0.01572 0.02038 1.59240 A17 1.87288 -0.03171 0.00000 -0.06309 -0.06515 1.80774 A18 1.83727 0.00214 0.00000 -0.03028 -0.03176 1.80551 A19 2.03874 -0.00351 0.00000 0.02464 0.02432 2.06306 A20 2.10504 -0.00394 0.00000 0.00870 0.00701 2.11205 A21 1.96145 0.00814 0.00000 0.01444 0.01253 1.97398 A22 1.98589 0.04034 0.00000 -0.04508 -0.04746 1.93843 A23 2.15980 -0.02343 0.00000 -0.04440 -0.04481 2.11500 A24 2.10789 -0.02043 0.00000 0.06024 0.05567 2.16356 A25 1.53184 0.02640 0.00000 0.11656 0.11748 1.64932 A26 1.72766 -0.02755 0.00000 -0.03655 -0.03354 1.69412 A27 1.75820 0.00395 0.00000 -0.04865 -0.05261 1.70559 A28 2.09519 -0.00403 0.00000 -0.04890 -0.04951 2.04568 A29 2.10928 -0.00074 0.00000 0.02999 0.03160 2.14088 A30 2.02675 0.00346 0.00000 0.00687 0.00528 2.03203 D1 1.73345 -0.03980 0.00000 -0.10818 -0.10654 1.62690 D2 -1.21815 -0.02367 0.00000 -0.01478 -0.01724 -1.23540 D3 -2.85071 -0.01713 0.00000 -0.08148 -0.07892 -2.92962 D4 0.48088 -0.00101 0.00000 0.01191 0.01038 0.49126 D5 -0.07386 -0.02115 0.00000 -0.07247 -0.07118 -0.14504 D6 -3.02546 -0.00503 0.00000 0.02092 0.01812 -3.00734 D7 0.07249 -0.00402 0.00000 -0.05632 -0.05767 0.01482 D8 -2.02321 -0.00289 0.00000 -0.02374 -0.02422 -2.04743 D9 2.18427 0.00071 0.00000 -0.00600 -0.00789 2.17638 D10 -2.07360 -0.00292 0.00000 -0.03314 -0.03387 -2.10747 D11 2.11388 -0.00179 0.00000 -0.00056 -0.00042 2.11346 D12 0.03818 0.00181 0.00000 0.01718 0.01591 0.05409 D13 2.11863 0.00013 0.00000 -0.02918 -0.02929 2.08934 D14 0.02292 0.00126 0.00000 0.00340 0.00416 0.02708 D15 -2.05278 0.00486 0.00000 0.02114 0.02049 -2.03229 D16 -1.72371 0.03653 0.00000 0.09325 0.09329 -1.63042 D17 2.74626 0.01947 0.00000 0.08503 0.08543 2.83169 D18 0.21123 0.01628 0.00000 0.07055 0.07097 0.28220 D19 1.23495 0.02032 0.00000 -0.00794 -0.01025 1.22470 D20 -0.57827 0.00326 0.00000 -0.01617 -0.01812 -0.59639 D21 -3.11330 0.00007 0.00000 -0.03064 -0.03257 3.13731 D22 -0.01940 0.00130 0.00000 -0.03940 -0.04082 -0.06022 D23 2.04389 0.00164 0.00000 -0.01833 -0.01946 2.02442 D24 -2.14663 -0.00349 0.00000 -0.04842 -0.04894 -2.19556 D25 2.08137 0.00410 0.00000 -0.00762 -0.00926 2.07210 D26 -2.13853 0.00445 0.00000 0.01345 0.01209 -2.12643 D27 -0.04586 -0.00069 0.00000 -0.01663 -0.01738 -0.06324 D28 -2.07258 -0.00147 0.00000 -0.03952 -0.03895 -2.11153 D29 -0.00928 -0.00113 0.00000 -0.01845 -0.01760 -0.02688 D30 2.08339 -0.00626 0.00000 -0.04854 -0.04707 2.03632 D31 1.61327 -0.03936 0.00000 -0.11134 -0.10940 1.50387 D32 -1.27023 -0.02216 0.00000 0.00442 0.00115 -1.26908 D33 -0.29804 -0.01700 0.00000 -0.05262 -0.05061 -0.34865 D34 3.10164 0.00020 0.00000 0.06314 0.05995 -3.12159 D35 -2.78740 -0.02107 0.00000 -0.13556 -0.13274 -2.92014 D36 0.61228 -0.00387 0.00000 -0.01980 -0.02218 0.59010 D37 -1.61141 0.03869 0.00000 0.08900 0.09008 -1.52133 D38 0.11812 0.02191 0.00000 0.11168 0.11152 0.22964 D39 2.90584 0.01827 0.00000 0.07336 0.07307 2.97891 D40 1.28059 0.02120 0.00000 -0.03949 -0.04118 1.23941 D41 3.01012 0.00441 0.00000 -0.01681 -0.01975 2.99038 D42 -0.48534 0.00078 0.00000 -0.05513 -0.05819 -0.54353 Item Value Threshold Converged? Maximum Force 0.044203 0.000450 NO RMS Force 0.018760 0.000300 NO Maximum Displacement 0.262798 0.001800 NO RMS Displacement 0.080844 0.001200 NO Predicted change in Energy=-3.004414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324150 3.762676 1.486939 2 6 0 1.678992 2.548024 1.620885 3 6 0 2.107914 1.540697 0.746211 4 6 0 0.382327 2.181328 -0.733187 5 6 0 -0.091871 3.129762 0.182318 6 6 0 0.587425 4.351144 0.041377 7 1 0 2.219138 4.545525 2.221522 8 1 0 0.742471 2.486292 2.165204 9 1 0 -0.614951 2.828285 1.082212 10 1 0 1.189099 4.480954 -0.842689 11 1 0 0.276721 5.251889 0.547183 12 1 0 3.184689 3.829326 0.839590 13 1 0 1.894038 0.499867 0.932881 14 1 0 3.052901 1.701313 0.250886 15 1 0 0.912221 2.533356 -1.602419 16 1 0 -0.153346 1.260590 -0.907801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.352153 1.401333 0.000000 4 C 3.346684 2.712464 2.361499 0.000000 5 C 2.817760 2.354538 2.771670 1.400907 0.000000 6 C 2.334985 2.633933 3.272200 2.313032 1.404665 7 H 1.078653 2.154654 3.349314 4.206377 3.391681 8 H 2.142640 1.084973 2.184519 2.936558 2.245443 9 H 3.110498 2.372949 3.030639 2.169975 1.083655 10 H 2.689131 3.169450 3.466113 2.439498 2.125381 11 H 2.700530 3.229565 4.143166 3.328490 2.184585 12 H 1.078902 2.125860 2.531005 3.611476 3.414270 13 H 3.337349 2.171299 1.078850 2.808624 3.379871 14 H 2.511597 2.116941 1.078956 2.886310 3.454672 15 H 3.612326 3.313283 2.816224 1.077161 2.132882 16 H 4.258309 3.377751 2.815584 1.079442 2.164704 6 7 8 9 10 6 C 0.000000 7 H 2.730074 0.000000 8 H 2.830610 2.534593 0.000000 9 H 2.201850 3.504140 1.769865 0.000000 10 H 1.077235 3.233348 3.636698 3.113062 0.000000 11 H 1.078758 2.659952 3.237814 2.637269 1.832626 12 H 2.766806 1.831656 3.086328 3.936776 2.690178 13 H 4.163455 4.258361 2.605880 3.426202 4.415727 14 H 3.625475 3.559228 3.101434 3.926106 3.520805 15 H 2.472228 4.514353 3.771738 3.102657 2.108789 16 H 3.316807 5.119780 3.427563 2.575054 3.489576 11 12 13 14 15 11 H 0.000000 12 H 3.250456 0.000000 13 H 5.034500 3.572083 0.000000 14 H 4.516808 2.211872 1.803207 0.000000 15 H 3.523503 3.578695 3.395113 2.951195 0.000000 16 H 4.269942 4.560072 2.856325 3.437560 1.799406 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 -1.347794 1.017265 0.209330 2 6 0 -1.116973 -0.119771 -0.541283 3 6 0 -1.022605 -1.312210 0.188730 4 6 0 1.317781 -1.005672 0.261596 5 6 0 1.223194 0.139966 -0.539094 6 6 0 0.972011 1.281270 0.240275 7 1 0 -1.628684 1.952662 -0.248521 8 1 0 -0.766737 -0.034563 -1.564631 9 1 0 0.999846 0.068172 -1.597050 10 1 0 1.101738 1.188514 1.305640 11 1 0 1.009500 2.281241 -0.162679 12 1 0 -1.573996 0.914014 1.259188 13 1 0 -1.126849 -2.275869 -0.284990 14 1 0 -1.396699 -1.289960 1.200513 15 1 0 1.523459 -0.877669 1.311162 16 1 0 1.704739 -1.931636 -0.135956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6257289 3.6564621 2.4640438 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 228.8093930146 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991181 -0.000459 0.001212 -0.132507 Ang= -15.23 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=4724598. 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) = -231.534443922 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 -0.020899438 -0.001867166 0.009531956 2 6 0.069268477 -0.011519279 0.003992097 3 6 -0.018319682 0.001316309 0.017071887 4 6 -0.021087990 -0.010337738 0.017811610 5 6 0.012817448 0.028720474 -0.067582241 6 6 -0.024436195 -0.008831925 0.022775355 7 1 -0.005127666 -0.000223965 -0.006567895 8 1 0.025174838 -0.007302632 0.007927674 9 1 -0.010404661 0.011094972 -0.020748224 10 1 -0.003188144 0.002622681 0.003965047 11 1 0.004369027 -0.005024415 0.002309414 12 1 -0.003032521 0.000063898 0.004055031 13 1 -0.009849925 0.004637485 -0.005478159 14 1 -0.005927009 0.000753469 -0.003522525 15 1 0.002907535 -0.001669253 0.005740438 16 1 0.007735907 -0.002432913 0.008718535 ------------------------------------------------------------------- Cartesian Forces: Max 0.069268477 RMS 0.018084190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043998010 RMS 0.014525755 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 --- -0.18727 -0.02556 -0.00226 0.00836 0.01339 Eigenvalues --- 0.02040 0.02058 0.02227 0.02341 0.02452 Eigenvalues --- 0.02596 0.02634 0.02849 0.03319 0.04291 Eigenvalues --- 0.05700 0.05953 0.06034 0.06289 0.06540 Eigenvalues --- 0.07067 0.07522 0.07856 0.11315 0.12168 Eigenvalues --- 0.14311 0.17699 0.29137 0.32061 0.33115 Eigenvalues --- 0.34901 0.35054 0.35239 0.35481 0.35642 Eigenvalues --- 0.35845 0.35858 0.35989 0.37214 0.40063 Eigenvalues --- 0.45004 0.841081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61316 -0.48916 -0.24162 -0.23712 0.20885 R13 A10 D17 A16 D20 1 0.20239 -0.11423 0.11070 -0.10791 0.10777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05138 0.20885 -0.00286 -0.18727 2 R2 -0.57207 -0.48916 0.00614 -0.02556 3 R3 0.00392 -0.00367 -0.04038 -0.00226 4 R4 0.00284 -0.00427 -0.00821 0.00836 5 R5 -0.05471 -0.24162 0.00859 0.01339 6 R6 -0.00008 0.00138 -0.00268 0.02040 7 R7 0.56968 0.61316 0.01242 0.02058 8 R8 -0.00425 0.00121 -0.00172 0.02227 9 R9 -0.00317 0.00414 -0.00372 0.02341 10 R10 -0.05433 -0.23712 0.00153 0.02452 11 R11 -0.00319 0.00434 0.00011 0.02596 12 R12 -0.00425 0.00108 0.00949 0.02634 13 R13 0.05667 0.20239 -0.00480 0.02849 14 R14 -0.00009 -0.00176 0.00322 0.03319 15 R15 0.00283 -0.00399 -0.00418 0.04291 16 R16 0.00393 -0.00348 -0.00295 0.05700 17 A1 0.10640 0.10409 -0.00020 0.05953 18 A2 -0.02060 -0.01650 0.00348 0.06034 19 A3 -0.01114 -0.03012 -0.00028 0.06289 20 A4 0.03186 -0.03089 0.00922 0.06540 21 A5 0.01030 0.02660 -0.00003 0.07067 22 A6 -0.02008 0.01096 0.00045 0.07522 23 A7 -0.00200 0.01023 -0.00610 0.07856 24 A8 -0.01181 -0.00338 0.00046 0.11315 25 A9 0.01318 -0.00752 0.00025 0.12168 26 A10 -0.10862 -0.11423 0.00374 0.14311 27 A11 0.03307 0.03458 0.00899 0.17699 28 A12 0.02554 0.03999 -0.00444 0.29137 29 A13 -0.03125 0.01562 0.00172 0.32061 30 A14 -0.01405 -0.01354 0.01364 0.33115 31 A15 0.02893 -0.00870 -0.00089 0.34901 32 A16 -0.10540 -0.10791 -0.00083 0.35054 33 A17 -0.01181 -0.00781 -0.00013 0.35239 34 A18 -0.03485 0.00865 -0.00289 0.35481 35 A19 0.01971 0.02711 -0.00224 0.35642 36 A20 0.03683 0.04207 -0.00871 0.35845 37 A21 0.02686 -0.00860 -0.00278 0.35858 38 A22 -0.00004 0.01781 -0.00409 0.35989 39 A23 0.01208 0.00160 -0.00719 0.37214 40 A24 -0.01249 -0.01872 -0.00003 0.40063 41 A25 0.11245 0.09133 -0.00617 0.45004 42 A26 0.00955 0.03438 0.12561 0.84108 43 A27 0.02913 -0.02669 0.000001000.00000 44 A28 -0.01129 -0.02687 0.000001000.00000 45 A29 -0.02856 -0.01925 0.000001000.00000 46 A30 -0.01862 0.00820 0.000001000.00000 47 D1 0.06958 0.07647 0.000001000.00000 48 D2 0.06967 0.08013 0.000001000.00000 49 D3 0.17203 0.10379 0.000001000.00000 50 D4 0.17213 0.10745 0.000001000.00000 51 D5 -0.00047 -0.01009 0.000001000.00000 52 D6 -0.00037 -0.00642 0.000001000.00000 53 D7 -0.00095 0.00248 0.000001000.00000 54 D8 -0.01146 0.00784 0.000001000.00000 55 D9 -0.00055 -0.00250 0.000001000.00000 56 D10 0.00235 0.00365 0.000001000.00000 57 D11 -0.00817 0.00901 0.000001000.00000 58 D12 0.00275 -0.00133 0.000001000.00000 59 D13 0.00982 -0.00596 0.000001000.00000 60 D14 -0.00069 -0.00060 0.000001000.00000 61 D15 0.01023 -0.01094 0.000001000.00000 62 D16 0.07367 0.06174 0.000001000.00000 63 D17 0.17470 0.11070 0.000001000.00000 64 D18 0.00498 -0.00716 0.000001000.00000 65 D19 0.06909 0.05880 0.000001000.00000 66 D20 0.17011 0.10777 0.000001000.00000 67 D21 0.00040 -0.01009 0.000001000.00000 68 D22 -0.00091 0.00640 0.000001000.00000 69 D23 -0.01279 0.00213 0.000001000.00000 70 D24 -0.00189 -0.00701 0.000001000.00000 71 D25 0.00193 0.01465 0.000001000.00000 72 D26 -0.00995 0.01038 0.000001000.00000 73 D27 0.00095 0.00124 0.000001000.00000 74 D28 0.01260 0.00649 0.000001000.00000 75 D29 0.00071 0.00222 0.000001000.00000 76 D30 0.01162 -0.00692 0.000001000.00000 77 D31 -0.07254 -0.05563 0.000001000.00000 78 D32 -0.06825 -0.05355 0.000001000.00000 79 D33 -0.00298 0.00944 0.000001000.00000 80 D34 0.00131 0.01152 0.000001000.00000 81 D35 -0.17317 -0.10529 0.000001000.00000 82 D36 -0.16889 -0.10321 0.000001000.00000 83 D37 -0.06900 -0.08032 0.000001000.00000 84 D38 0.00028 0.00317 0.000001000.00000 85 D39 -0.17359 -0.10532 0.000001000.00000 86 D40 -0.06715 -0.07704 0.000001000.00000 87 D41 0.00214 0.00645 0.000001000.00000 88 D42 -0.17173 -0.10204 0.000001000.00000 RFO step: Lambda0=4.373031285D-05 Lambda=-5.71020101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.07241306 RMS(Int)= 0.00260558 Iteration 2 RMS(Cart)= 0.00284364 RMS(Int)= 0.00148205 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00148205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 -0.01574 0.00000 0.00029 0.00060 2.61194 R2 4.41248 0.02628 0.00000 -0.10499 -0.10576 4.30673 R3 2.03836 -0.00414 0.00000 -0.00726 -0.00726 2.03110 R4 2.03883 -0.00485 0.00000 -0.00462 -0.00462 2.03421 R5 2.64814 -0.01964 0.00000 -0.04481 -0.04525 2.60288 R6 2.05030 -0.01734 0.00000 -0.01206 -0.01206 2.03824 R7 4.46259 0.01732 0.00000 -0.10870 -0.10793 4.35465 R8 2.03873 -0.00347 0.00000 -0.00639 -0.00639 2.03234 R9 2.03893 -0.00346 0.00000 -0.00463 -0.00463 2.03430 R10 2.64733 -0.01570 0.00000 0.01966 0.02020 2.66753 R11 2.03554 -0.00375 0.00000 -0.00754 -0.00754 2.02800 R12 2.03985 -0.00317 0.00000 -0.00609 -0.00609 2.03376 R13 2.65443 -0.02385 0.00000 -0.00472 -0.00515 2.64928 R14 2.04781 -0.01529 0.00000 0.00422 0.00422 2.05203 R15 2.03568 -0.00472 0.00000 -0.00680 -0.00680 2.02888 R16 2.03856 -0.00437 0.00000 -0.00507 -0.00507 2.03349 A1 1.50503 0.02014 0.00000 0.02373 0.02410 1.52913 A2 2.12525 -0.00157 0.00000 0.01613 0.01561 2.14086 A3 2.07698 -0.00191 0.00000 -0.02175 -0.02137 2.05561 A4 1.73786 0.00214 0.00000 -0.04128 -0.04030 1.69756 A5 1.77851 -0.01985 0.00000 0.02021 0.01937 1.79788 A6 2.02799 0.00235 0.00000 0.00484 0.00499 2.03298 A7 2.01357 0.04400 0.00000 0.09134 0.09350 2.10707 A8 2.09629 -0.02156 0.00000 -0.01143 -0.01187 2.08442 A9 2.13701 -0.02462 0.00000 -0.08156 -0.08298 2.05403 A10 1.54315 0.01977 0.00000 -0.03436 -0.03546 1.50769 A11 2.12331 -0.00474 0.00000 -0.00436 -0.00631 2.11700 A12 2.03489 -0.00013 0.00000 0.03905 0.03843 2.07332 A13 1.79800 0.00137 0.00000 -0.03314 -0.03402 1.76398 A14 1.88810 -0.02400 0.00000 -0.01978 -0.01778 1.87032 A15 1.97869 0.00563 0.00000 0.01458 0.01313 1.99182 A16 1.59240 0.01859 0.00000 0.11688 0.11719 1.70959 A17 1.80774 -0.02188 0.00000 -0.09458 -0.09507 1.71267 A18 1.80551 -0.00021 0.00000 -0.07633 -0.07922 1.72629 A19 2.06306 -0.00321 0.00000 -0.00987 -0.00693 2.05612 A20 2.11205 -0.00069 0.00000 0.02035 0.02281 2.13486 A21 1.97398 0.00505 0.00000 0.01622 0.00988 1.98386 A22 1.93843 0.04387 0.00000 0.00107 -0.00244 1.93599 A23 2.11500 -0.02225 0.00000 0.01640 0.01487 2.12986 A24 2.16356 -0.02435 0.00000 -0.05062 -0.04993 2.11364 A25 1.64932 0.01541 0.00000 0.05829 0.05784 1.70716 A26 1.69412 -0.02009 0.00000 -0.06174 -0.06243 1.63169 A27 1.70559 0.00614 0.00000 0.00182 0.00268 1.70827 A28 2.04568 0.00087 0.00000 0.02350 0.02384 2.06952 A29 2.14088 -0.00270 0.00000 -0.01771 -0.01742 2.12345 A30 2.03203 0.00080 0.00000 -0.00641 -0.00692 2.02510 D1 1.62690 -0.02767 0.00000 0.00615 0.00439 1.63129 D2 -1.23540 -0.01586 0.00000 0.02519 0.02317 -1.21223 D3 -2.92962 -0.01279 0.00000 -0.02730 -0.02758 -2.95720 D4 0.49126 -0.00098 0.00000 -0.00826 -0.00879 0.48247 D5 -0.14504 -0.01599 0.00000 -0.02908 -0.02935 -0.17438 D6 -3.00734 -0.00418 0.00000 -0.01004 -0.01056 -3.01790 D7 0.01482 -0.00018 0.00000 0.07145 0.06903 0.08385 D8 -2.04743 -0.00075 0.00000 0.04644 0.04604 -2.00139 D9 2.17638 0.00152 0.00000 0.06621 0.06530 2.24168 D10 -2.10747 -0.00181 0.00000 0.05243 0.05103 -2.05645 D11 2.11346 -0.00239 0.00000 0.02742 0.02804 2.14150 D12 0.05409 -0.00011 0.00000 0.04720 0.04730 0.10139 D13 2.08934 0.00117 0.00000 0.05487 0.05359 2.14293 D14 0.02708 0.00059 0.00000 0.02986 0.03060 0.05769 D15 -2.03229 0.00287 0.00000 0.04963 0.04987 -1.98242 D16 -1.63042 0.02873 0.00000 0.00814 0.00711 -1.62331 D17 2.83169 0.01528 0.00000 0.06950 0.06958 2.90127 D18 0.28220 0.01195 0.00000 -0.02628 -0.02726 0.25495 D19 1.22470 0.01753 0.00000 0.00191 0.00055 1.22525 D20 -0.59639 0.00408 0.00000 0.06327 0.06303 -0.53336 D21 3.13731 0.00075 0.00000 -0.03252 -0.03381 3.10350 D22 -0.06022 0.00403 0.00000 -0.00943 -0.00891 -0.06913 D23 2.02442 0.00255 0.00000 -0.00111 -0.00405 2.02038 D24 -2.19556 -0.00072 0.00000 -0.05184 -0.04882 -2.24438 D25 2.07210 0.00435 0.00000 -0.02646 -0.02594 2.04616 D26 -2.12643 0.00287 0.00000 -0.01815 -0.02108 -2.14752 D27 -0.06324 -0.00040 0.00000 -0.06887 -0.06585 -0.12909 D28 -2.11153 0.00050 0.00000 -0.03589 -0.03541 -2.14694 D29 -0.02688 -0.00099 0.00000 -0.02758 -0.03056 -0.05744 D30 2.03632 -0.00426 0.00000 -0.07830 -0.07532 1.96099 D31 1.50387 -0.02633 0.00000 -0.10463 -0.10525 1.39861 D32 -1.26908 -0.01489 0.00000 -0.00480 -0.00391 -1.27299 D33 -0.34865 -0.01113 0.00000 -0.06022 -0.06084 -0.40949 D34 -3.12159 0.00031 0.00000 0.03960 0.04050 -3.08110 D35 -2.92014 -0.01494 0.00000 -0.11687 -0.11670 -3.03684 D36 0.59010 -0.00351 0.00000 -0.01705 -0.01536 0.57474 D37 -1.52133 0.03001 0.00000 0.12009 0.11963 -1.40170 D38 0.22964 0.01558 0.00000 0.08522 0.08465 0.31428 D39 2.97891 0.01282 0.00000 0.08254 0.08205 3.06096 D40 1.23941 0.01934 0.00000 0.03424 0.03553 1.27494 D41 2.99038 0.00490 0.00000 -0.00062 0.00055 2.99092 D42 -0.54353 0.00214 0.00000 -0.00330 -0.00205 -0.54559 Item Value Threshold Converged? Maximum Force 0.043998 0.000450 NO RMS Force 0.014526 0.000300 NO Maximum Displacement 0.205971 0.001800 NO RMS Displacement 0.072438 0.001200 NO Predicted change in Energy=-2.328960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297303 3.787209 1.463319 2 6 0 1.722960 2.533235 1.553340 3 6 0 2.121596 1.514831 0.716004 4 6 0 0.398262 2.172463 -0.665234 5 6 0 -0.146005 3.175521 0.165582 6 6 0 0.591912 4.363341 0.065588 7 1 0 2.134903 4.553774 2.199003 8 1 0 0.786158 2.415610 2.074799 9 1 0 -0.706380 2.937280 1.064679 10 1 0 1.241377 4.494853 -0.779159 11 1 0 0.285293 5.263010 0.570091 12 1 0 3.168500 3.896448 0.840545 13 1 0 1.850859 0.492526 0.911527 14 1 0 3.035979 1.629078 0.159479 15 1 0 0.988071 2.484225 -1.505847 16 1 0 -0.078873 1.217621 -0.802604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382181 0.000000 3 C 2.398554 1.377386 0.000000 4 C 3.277881 2.609033 2.304383 0.000000 5 C 2.833380 2.414837 2.864066 1.411597 0.000000 6 C 2.279022 2.615715 3.298028 2.317660 1.401940 7 H 1.074814 2.160822 3.381514 4.109795 3.352152 8 H 2.130434 1.078588 2.107397 2.778015 2.256437 9 H 3.146967 2.510724 3.184711 2.190383 1.085889 10 H 2.577683 3.085517 3.448308 2.473321 2.134947 11 H 2.650288 3.238107 4.176379 3.330205 2.169621 12 H 1.076460 2.110927 2.604539 3.593566 3.458505 13 H 3.370271 2.143076 1.075469 2.723675 3.426714 14 H 2.627389 2.117632 1.076508 2.816553 3.537873 15 H 3.496827 3.146599 2.676046 1.073173 2.134875 16 H 4.169341 3.244675 2.690086 1.076221 2.185237 6 7 8 9 10 6 C 0.000000 7 H 2.639800 0.000000 8 H 2.805053 2.531064 0.000000 9 H 2.171957 3.460148 1.876207 0.000000 10 H 1.073637 3.109873 3.560274 3.101536 0.000000 11 H 1.076077 2.564650 3.259249 2.576247 1.823358 12 H 2.730815 1.829154 3.064607 3.998116 2.587534 13 H 4.157376 4.269895 2.486974 3.541151 4.387312 14 H 3.668579 3.677694 3.057577 4.066451 3.509174 15 H 2.481416 4.395926 3.586991 3.111917 2.152873 16 H 3.331556 5.004034 3.234641 2.614907 3.533250 11 12 13 14 15 11 H 0.000000 12 H 3.202111 0.000000 13 H 5.032404 3.650740 0.000000 14 H 4.576061 2.371156 1.806055 0.000000 15 H 3.539076 3.500599 3.248841 2.774619 0.000000 16 H 4.287432 4.519013 2.681021 3.285910 1.799224 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 -1.094436 1.270003 0.159655 2 6 0 -1.101355 0.064073 -0.515702 3 6 0 -1.271201 -1.122024 0.163648 4 6 0 1.028687 -1.225189 0.263899 5 6 0 1.309461 -0.074751 -0.504388 6 6 0 1.174740 1.087862 0.267375 7 1 0 -1.130838 2.217983 -0.345551 8 1 0 -0.704715 0.015448 -1.517533 9 1 0 1.169178 -0.052773 -1.580953 10 1 0 1.182348 0.997810 1.337201 11 1 0 1.419485 2.058879 -0.126538 12 1 0 -1.387287 1.266576 1.195508 13 1 0 -1.496430 -2.036219 -0.356116 14 1 0 -1.632292 -1.091818 1.177339 15 1 0 1.137456 -1.154580 1.329209 16 1 0 1.167717 -2.221149 -0.119488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5773019 3.7593564 2.4692687 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 229.5748212133 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995186 0.000089 0.015780 0.096730 Ang= 11.25 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=4724612. 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) = -231.552757969 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 -0.018372889 -0.007447113 -0.002524741 2 6 0.049949295 -0.005045757 0.019135993 3 6 -0.010965702 0.002457728 0.002528249 4 6 -0.024676607 -0.004314063 0.018153741 5 6 0.024898305 0.011329228 -0.053669805 6 6 -0.019241920 -0.003958613 0.021112838 7 1 -0.003819756 -0.001783663 -0.002500804 8 1 0.018057683 -0.003149745 0.011839749 9 1 -0.008369134 0.006526228 -0.020386388 10 1 -0.003590583 0.001814733 -0.000090549 11 1 0.002906064 -0.002348800 0.001602015 12 1 -0.000310056 0.001804472 0.002544681 13 1 -0.007862805 0.003023341 -0.003829966 14 1 -0.002700526 0.001577643 -0.002273905 15 1 0.001725858 -0.000181929 0.002018502 16 1 0.002372773 -0.000303690 0.006340391 ------------------------------------------------------------------- Cartesian Forces: Max 0.053669805 RMS 0.014477531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029762258 RMS 0.010717812 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 --- -0.18735 -0.01318 0.00798 0.01235 0.01474 Eigenvalues --- 0.02033 0.02136 0.02248 0.02360 0.02486 Eigenvalues --- 0.02570 0.02818 0.03016 0.03771 0.05090 Eigenvalues --- 0.05679 0.05972 0.06023 0.06342 0.06842 Eigenvalues --- 0.07340 0.07661 0.07922 0.11024 0.12231 Eigenvalues --- 0.14342 0.17866 0.29019 0.32113 0.33056 Eigenvalues --- 0.34903 0.35055 0.35240 0.35490 0.35649 Eigenvalues --- 0.35855 0.35875 0.36002 0.37410 0.40169 Eigenvalues --- 0.44946 0.843301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61522 -0.49628 -0.24081 -0.23842 0.21128 R13 A10 D17 D35 D20 1 0.20073 -0.11066 0.10953 -0.10829 0.10785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.21128 -0.00035 -0.18735 2 R2 -0.57356 -0.49628 0.02070 -0.01318 3 R3 0.00407 -0.00375 -0.00366 0.00798 4 R4 0.00299 -0.00424 0.01341 0.01235 5 R5 -0.05210 -0.24081 -0.01319 0.01474 6 R6 -0.00001 0.00124 -0.00201 0.02033 7 R7 0.57323 0.61522 -0.01054 0.02136 8 R8 -0.00410 0.00115 -0.00563 0.02248 9 R9 -0.00302 0.00414 0.00272 0.02360 10 R10 -0.05684 -0.23842 0.00033 0.02486 11 R11 -0.00302 0.00424 0.00297 0.02570 12 R12 -0.00410 0.00104 0.00061 0.02818 13 R13 0.05594 0.20073 -0.01230 0.03016 14 R14 -0.00001 -0.00161 0.01034 0.03771 15 R15 0.00299 -0.00405 -0.00625 0.05090 16 R16 0.00407 -0.00348 -0.00237 0.05679 17 A1 0.10829 0.10553 0.00063 0.05972 18 A2 -0.01843 -0.01436 0.00263 0.06023 19 A3 -0.01441 -0.03305 -0.00222 0.06342 20 A4 0.03156 -0.02991 0.00590 0.06842 21 A5 0.01023 0.02567 0.00361 0.07340 22 A6 -0.02001 0.01136 0.00200 0.07661 23 A7 0.00003 0.01199 0.00726 0.07922 24 A8 -0.01150 -0.00257 0.00022 0.11024 25 A9 0.01150 -0.00972 0.00111 0.12231 26 A10 -0.10668 -0.11066 0.00525 0.14342 27 A11 0.02547 0.02952 0.00143 0.17866 28 A12 0.02099 0.03516 -0.00317 0.29019 29 A13 -0.03437 0.01034 0.00382 0.32113 30 A14 -0.00982 -0.00829 0.00907 0.33056 31 A15 0.02563 -0.01064 0.00002 0.34903 32 A16 -0.11010 -0.10637 0.00011 0.35055 33 A17 -0.00738 -0.00762 -0.00059 0.35240 34 A18 -0.03349 0.00595 -0.00023 0.35490 35 A19 0.01668 0.02460 -0.00014 0.35649 36 A20 0.03726 0.04001 -0.00209 0.35855 37 A21 0.02193 -0.01001 -0.00338 0.35875 38 A22 -0.00022 0.01606 -0.00209 0.36002 39 A23 0.01062 0.00121 0.00056 0.37410 40 A24 -0.01062 -0.01776 0.00453 0.40169 41 A25 0.10939 0.08763 -0.00601 0.44946 42 A26 0.00675 0.02984 0.09227 0.84330 43 A27 0.03467 -0.02028 0.000001000.00000 44 A28 -0.00829 -0.02462 0.000001000.00000 45 A29 -0.03282 -0.02034 0.000001000.00000 46 A30 -0.01759 0.00740 0.000001000.00000 47 D1 0.06803 0.07172 0.000001000.00000 48 D2 0.06598 0.07455 0.000001000.00000 49 D3 0.17423 0.10325 0.000001000.00000 50 D4 0.17218 0.10609 0.000001000.00000 51 D5 0.00006 -0.01073 0.000001000.00000 52 D6 -0.00199 -0.00790 0.000001000.00000 53 D7 -0.00241 0.00228 0.000001000.00000 54 D8 -0.01140 0.00873 0.000001000.00000 55 D9 0.00047 -0.00155 0.000001000.00000 56 D10 0.00166 0.00457 0.000001000.00000 57 D11 -0.00732 0.01102 0.000001000.00000 58 D12 0.00455 0.00074 0.000001000.00000 59 D13 0.00947 -0.00453 0.000001000.00000 60 D14 0.00048 0.00193 0.000001000.00000 61 D15 0.01235 -0.00836 0.000001000.00000 62 D16 0.06874 0.05600 0.000001000.00000 63 D17 0.17242 0.10953 0.000001000.00000 64 D18 0.00038 -0.01129 0.000001000.00000 65 D19 0.06698 0.05432 0.000001000.00000 66 D20 0.17066 0.10785 0.000001000.00000 67 D21 -0.00138 -0.01297 0.000001000.00000 68 D22 -0.00191 0.00411 0.000001000.00000 69 D23 -0.01326 0.00184 0.000001000.00000 70 D24 -0.00010 -0.00902 0.000001000.00000 71 D25 0.00222 0.01361 0.000001000.00000 72 D26 -0.00914 0.01134 0.000001000.00000 73 D27 0.00402 0.00048 0.000001000.00000 74 D28 0.01094 0.00318 0.000001000.00000 75 D29 -0.00041 0.00091 0.000001000.00000 76 D30 0.01275 -0.00995 0.000001000.00000 77 D31 -0.06694 -0.05441 0.000001000.00000 78 D32 -0.06317 -0.04878 0.000001000.00000 79 D33 0.00058 0.00909 0.000001000.00000 80 D34 0.00435 0.01473 0.000001000.00000 81 D35 -0.17272 -0.10829 0.000001000.00000 82 D36 -0.16895 -0.10265 0.000001000.00000 83 D37 -0.06637 -0.07194 0.000001000.00000 84 D38 0.00205 0.00728 0.000001000.00000 85 D39 -0.17206 -0.10012 0.000001000.00000 86 D40 -0.06355 -0.07175 0.000001000.00000 87 D41 0.00488 0.00747 0.000001000.00000 88 D42 -0.16923 -0.09993 0.000001000.00000 RFO step: Lambda0=6.710168097D-07 Lambda=-4.04624447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.06443795 RMS(Int)= 0.00296189 Iteration 2 RMS(Cart)= 0.00300514 RMS(Int)= 0.00145673 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00145668 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00145668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61194 -0.01438 0.00000 0.01741 0.01891 2.63085 R2 4.30673 0.01968 0.00000 -0.12493 -0.12455 4.18217 R3 2.03110 -0.00241 0.00000 -0.00182 -0.00182 2.02928 R4 2.03421 -0.00154 0.00000 -0.00421 -0.00421 2.03000 R5 2.60288 -0.00723 0.00000 0.01296 0.01413 2.61701 R6 2.03824 -0.00962 0.00000 0.00987 0.00987 2.04810 R7 4.35465 0.01561 0.00000 -0.13268 -0.13307 4.22158 R8 2.03234 -0.00159 0.00000 -0.00168 -0.00168 2.03066 R9 2.03430 -0.00095 0.00000 -0.00543 -0.00543 2.02887 R10 2.66753 -0.02094 0.00000 -0.02595 -0.02717 2.64037 R11 2.02800 -0.00069 0.00000 0.00071 0.00071 2.02872 R12 2.03376 -0.00159 0.00000 -0.00436 -0.00436 2.02940 R13 2.64928 -0.01573 0.00000 -0.02370 -0.02511 2.62417 R14 2.05203 -0.01399 0.00000 -0.00618 -0.00618 2.04586 R15 2.02888 -0.00188 0.00000 0.00072 0.00072 2.02960 R16 2.03349 -0.00204 0.00000 -0.00367 -0.00367 2.02982 A1 1.52913 0.01399 0.00000 0.10482 0.10865 1.63779 A2 2.14086 -0.00488 0.00000 -0.02156 -0.02228 2.11858 A3 2.05561 0.00234 0.00000 0.01019 0.01125 2.06687 A4 1.69756 0.00533 0.00000 -0.00742 -0.00888 1.68868 A5 1.79788 -0.01691 0.00000 -0.07633 -0.07765 1.72023 A6 2.03298 0.00132 0.00000 0.00253 0.00149 2.03447 A7 2.10707 0.02531 0.00000 -0.03882 -0.04335 2.06372 A8 2.08442 -0.01508 0.00000 0.01152 0.00995 2.09437 A9 2.05403 -0.01197 0.00000 -0.00450 -0.00548 2.04855 A10 1.50769 0.01562 0.00000 0.08495 0.08845 1.59614 A11 2.11700 -0.00366 0.00000 -0.01817 -0.01684 2.10016 A12 2.07332 -0.00030 0.00000 0.02905 0.03034 2.10366 A13 1.76398 0.00122 0.00000 -0.04069 -0.04259 1.72140 A14 1.87032 -0.01865 0.00000 -0.10150 -0.10365 1.76667 A15 1.99182 0.00431 0.00000 0.01471 0.01050 2.00232 A16 1.70959 0.01024 0.00000 -0.00571 -0.00617 1.70342 A17 1.71267 -0.01601 0.00000 -0.00699 -0.00743 1.70523 A18 1.72629 0.00402 0.00000 -0.03769 -0.03654 1.68975 A19 2.05612 -0.00148 0.00000 -0.00774 -0.00691 2.04922 A20 2.13486 -0.00099 0.00000 0.02756 0.02607 2.16094 A21 1.98386 0.00274 0.00000 0.00463 0.00397 1.98783 A22 1.93599 0.02976 0.00000 0.07604 0.07844 2.01443 A23 2.12986 -0.01659 0.00000 -0.02927 -0.02996 2.09990 A24 2.11364 -0.01493 0.00000 -0.04849 -0.04979 2.06384 A25 1.70716 0.01004 0.00000 -0.02942 -0.03025 1.67691 A26 1.63169 -0.01234 0.00000 0.03434 0.03470 1.66639 A27 1.70827 0.00452 0.00000 0.00153 0.00195 1.71022 A28 2.06952 -0.00227 0.00000 -0.01073 -0.00948 2.06004 A29 2.12345 0.00066 0.00000 0.01573 0.01488 2.13834 A30 2.02510 0.00042 0.00000 -0.00698 -0.00723 2.01787 D1 1.63129 -0.02480 0.00000 -0.14823 -0.14599 1.48530 D2 -1.21223 -0.01599 0.00000 -0.02491 -0.02325 -1.23548 D3 -2.95720 -0.00968 0.00000 -0.09069 -0.08991 -3.04711 D4 0.48247 -0.00087 0.00000 0.03264 0.03283 0.51530 D5 -0.17438 -0.01327 0.00000 -0.11830 -0.11858 -0.29296 D6 -3.01790 -0.00446 0.00000 0.00502 0.00416 -3.01374 D7 0.08385 -0.00624 0.00000 -0.05331 -0.05045 0.03340 D8 -2.00139 -0.00304 0.00000 -0.04462 -0.04236 -2.04375 D9 2.24168 -0.00180 0.00000 -0.04410 -0.04208 2.19961 D10 -2.05645 -0.00323 0.00000 -0.04439 -0.04375 -2.10020 D11 2.14150 -0.00004 0.00000 -0.03570 -0.03567 2.10583 D12 0.10139 0.00120 0.00000 -0.03518 -0.03539 0.06600 D13 2.14293 -0.00176 0.00000 -0.02348 -0.02374 2.11918 D14 0.05769 0.00144 0.00000 -0.01479 -0.01566 0.04203 D15 -1.98242 0.00268 0.00000 -0.01427 -0.01538 -1.99780 D16 -1.62331 0.02293 0.00000 0.14875 0.14661 -1.47670 D17 2.90127 0.01222 0.00000 0.14580 0.14457 3.04584 D18 0.25495 0.01021 0.00000 0.08284 0.08252 0.33747 D19 1.22525 0.01361 0.00000 0.03031 0.02989 1.25514 D20 -0.53336 0.00289 0.00000 0.02736 0.02786 -0.50551 D21 3.10350 0.00089 0.00000 -0.03561 -0.03420 3.06930 D22 -0.06913 0.00410 0.00000 0.07134 0.06858 -0.00055 D23 2.02038 0.00118 0.00000 0.06021 0.05821 2.07859 D24 -2.24438 0.00108 0.00000 0.05452 0.05265 -2.19173 D25 2.04616 0.00339 0.00000 0.06717 0.06483 2.11099 D26 -2.14752 0.00047 0.00000 0.05604 0.05446 -2.09306 D27 -0.12909 0.00038 0.00000 0.05035 0.04889 -0.08019 D28 -2.14694 0.00129 0.00000 0.02385 0.02511 -2.12183 D29 -0.05744 -0.00163 0.00000 0.01272 0.01474 -0.04270 D30 1.96099 -0.00172 0.00000 0.00703 0.00918 1.97017 D31 1.39861 -0.02154 0.00000 -0.00611 -0.00688 1.39173 D32 -1.27299 -0.01495 0.00000 0.00815 0.00760 -1.26540 D33 -0.40949 -0.00842 0.00000 0.00740 0.00706 -0.40243 D34 -3.08110 -0.00184 0.00000 0.02166 0.02154 -3.05955 D35 -3.03684 -0.00978 0.00000 -0.04738 -0.04820 -3.08504 D36 0.57474 -0.00320 0.00000 -0.03312 -0.03372 0.54102 D37 -1.40170 0.02104 0.00000 0.00999 0.00976 -1.39194 D38 0.31428 0.01197 0.00000 0.03068 0.03079 0.34508 D39 3.06096 0.00861 0.00000 0.02319 0.02367 3.08463 D40 1.27494 0.01385 0.00000 0.00139 0.00076 1.27570 D41 2.99092 0.00478 0.00000 0.02208 0.02179 3.01271 D42 -0.54559 0.00142 0.00000 0.01459 0.01467 -0.53092 Item Value Threshold Converged? Maximum Force 0.029762 0.000450 NO RMS Force 0.010718 0.000300 NO Maximum Displacement 0.231586 0.001800 NO RMS Displacement 0.065283 0.001200 NO Predicted change in Energy=-1.933767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241603 3.785734 1.451507 2 6 0 1.738122 2.500300 1.631370 3 6 0 2.083410 1.526305 0.709440 4 6 0 0.431121 2.153468 -0.657020 5 6 0 -0.077396 3.189074 0.131115 6 6 0 0.623176 4.386318 0.066643 7 1 0 2.077538 4.557610 2.179821 8 1 0 0.826166 2.349811 2.197349 9 1 0 -0.630329 2.966962 1.034996 10 1 0 1.266311 4.549944 -0.777821 11 1 0 0.303568 5.270990 0.585266 12 1 0 3.076720 3.919734 0.789241 13 1 0 1.787058 0.504805 0.862517 14 1 0 2.939717 1.655149 0.074754 15 1 0 1.037269 2.425937 -1.500144 16 1 0 -0.032138 1.188885 -0.747921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392188 0.000000 3 C 2.383423 1.384862 0.000000 4 C 3.223046 2.658058 2.233966 0.000000 5 C 2.734446 2.453830 2.787175 1.397221 0.000000 6 C 2.213110 2.692312 3.274927 2.355036 1.388651 7 H 1.073849 2.156045 3.369104 4.066726 3.273199 8 H 2.149796 1.083810 2.114875 2.888258 2.406265 9 H 3.015272 2.486563 3.089637 2.156702 1.082621 10 H 2.550513 3.198101 3.467274 2.540715 2.117470 11 H 2.590819 3.290746 4.148002 3.358346 2.164662 12 H 1.074231 2.125046 2.592592 3.494361 3.303853 13 H 3.364226 2.139048 1.074578 2.620238 3.349095 14 H 2.631008 2.140365 1.073634 2.660239 3.385126 15 H 3.465792 3.209845 2.604998 1.073551 2.117985 16 H 4.092799 3.242630 2.591003 1.073914 2.185294 6 7 8 9 10 6 C 0.000000 7 H 2.570999 0.000000 8 H 2.954400 2.537838 0.000000 9 H 2.126865 3.342654 1.962987 0.000000 10 H 1.074018 3.066887 3.726386 3.064210 0.000000 11 H 1.074134 2.489676 3.377161 2.526454 1.817908 12 H 2.599948 1.827283 3.084222 3.835412 2.475971 13 H 4.129671 4.271405 2.471667 3.454812 4.396025 14 H 3.581301 3.687674 3.074909 3.922773 3.450654 15 H 2.543499 4.378166 3.704297 3.082292 2.255131 16 H 3.364005 4.936670 3.280099 2.588084 3.603273 11 12 13 14 15 11 H 0.000000 12 H 3.091581 0.000000 13 H 4.999413 3.651073 0.000000 14 H 4.503800 2.378572 1.809001 0.000000 15 H 3.602996 3.410583 3.136096 2.587224 0.000000 16 H 4.307397 4.414227 2.524073 3.118673 1.799936 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 -0.830404 1.395514 0.189876 2 6 0 -1.164100 0.241191 -0.513240 3 6 0 -1.373452 -0.925180 0.203414 4 6 0 0.814495 -1.376044 0.218186 5 6 0 1.239199 -0.253985 -0.497941 6 6 0 1.330891 0.921614 0.235483 7 1 0 -0.741133 2.344946 -0.303846 8 1 0 -0.885386 0.142186 -1.555910 9 1 0 1.050802 -0.181019 -1.561544 10 1 0 1.396628 0.845589 1.304788 11 1 0 1.693954 1.839552 -0.188002 12 1 0 -1.011223 1.419624 1.248505 13 1 0 -1.717718 -1.813309 -0.294007 14 1 0 -1.586312 -0.888369 1.255090 15 1 0 0.956293 -1.366020 1.282285 16 1 0 0.744315 -2.361836 -0.202028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5486056 3.8758163 2.5074894 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 230.6057069354 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= 7.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996977 -0.003054 -0.018806 0.075321 Ang= -8.91 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=4724743. 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) = -231.568654780 A.U. after 16 cycles NFock= 16 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 -0.020643144 -0.009515489 0.006284455 2 6 0.045754128 -0.000673382 -0.001511890 3 6 -0.016586672 0.001221402 0.010320270 4 6 -0.011776503 0.001956754 0.012420192 5 6 0.006477838 0.005166791 -0.037827243 6 6 -0.005263490 -0.005768623 0.012130248 7 1 -0.001048259 -0.000582282 -0.001129422 8 1 0.019029485 -0.001187147 0.009066475 9 1 -0.010621537 0.003922679 -0.016888724 10 1 -0.002339636 0.002463916 -0.000998197 11 1 0.000092477 -0.002465345 0.001831769 12 1 0.001463871 0.000411085 0.002798828 13 1 -0.003706441 0.001336627 -0.002162610 14 1 0.000139396 0.002516588 0.000505800 15 1 0.000892824 -0.000146913 -0.000346360 16 1 -0.001864335 0.001343338 0.005506407 ------------------------------------------------------------------- Cartesian Forces: Max 0.045754128 RMS 0.011177815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021218829 RMS 0.008672410 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 --- -0.18718 0.00340 0.00776 0.01172 0.01523 Eigenvalues --- 0.02031 0.02150 0.02257 0.02351 0.02485 Eigenvalues --- 0.02721 0.02828 0.03555 0.04096 0.05157 Eigenvalues --- 0.05657 0.05987 0.06063 0.06397 0.06844 Eigenvalues --- 0.07310 0.07658 0.07961 0.10912 0.11965 Eigenvalues --- 0.14711 0.18345 0.28971 0.32136 0.33007 Eigenvalues --- 0.34903 0.35056 0.35241 0.35492 0.35653 Eigenvalues --- 0.35855 0.35882 0.36007 0.37468 0.40215 Eigenvalues --- 0.44931 0.846191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61169 -0.50588 -0.23950 -0.23949 0.21223 R13 D17 D35 D20 A1 1 0.20017 0.11492 -0.10985 0.10789 0.10718 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05499 0.21223 0.00254 -0.18718 2 R2 -0.57340 -0.50588 -0.01172 0.00340 3 R3 0.00422 -0.00374 -0.00555 0.00776 4 R4 0.00314 -0.00440 -0.01678 0.01172 5 R5 -0.05231 -0.23950 0.00159 0.01523 6 R6 0.00006 0.00186 -0.00164 0.02031 7 R7 0.57665 0.61169 -0.00740 0.02150 8 R8 -0.00395 0.00113 -0.00250 0.02257 9 R9 -0.00287 0.00387 0.00169 0.02351 10 R10 -0.05604 -0.23949 0.00000 0.02485 11 R11 -0.00287 0.00427 0.00026 0.02721 12 R12 -0.00395 0.00089 0.00093 0.02828 13 R13 0.05426 0.20017 -0.01305 0.03555 14 R14 0.00007 -0.00171 -0.00676 0.04096 15 R15 0.00314 -0.00397 -0.00562 0.05157 16 R16 0.00422 -0.00358 0.00165 0.05657 17 A1 0.10870 0.10718 0.00113 0.05987 18 A2 -0.02528 -0.01676 0.00193 0.06063 19 A3 -0.01353 -0.03220 -0.00214 0.06397 20 A4 0.03538 -0.02603 0.00417 0.06844 21 A5 0.00826 0.02135 0.00294 0.07310 22 A6 -0.01936 0.00963 -0.00137 0.07658 23 A7 0.00109 0.00929 -0.00568 0.07961 24 A8 -0.01115 -0.00186 0.00009 0.10912 25 A9 0.01083 -0.01001 0.00027 0.11965 26 A10 -0.10705 -0.10361 0.00034 0.14711 27 A11 0.02630 0.02683 -0.00531 0.18345 28 A12 0.01523 0.03227 -0.00434 0.28971 29 A13 -0.03736 0.00432 0.00075 0.32136 30 A14 -0.00493 -0.01074 0.00580 0.33007 31 A15 0.02140 -0.01155 -0.00030 0.34903 32 A16 -0.11099 -0.10514 0.00061 0.35056 33 A17 -0.00595 -0.00607 0.00022 0.35241 34 A18 -0.03132 0.00339 0.00085 0.35492 35 A19 0.01508 0.02180 -0.00072 0.35653 36 A20 0.03202 0.03826 -0.00056 0.35855 37 A21 0.01974 -0.01133 -0.00135 0.35882 38 A22 0.00006 0.01949 -0.00067 0.36007 39 A23 0.01042 -0.00070 0.00247 0.37468 40 A24 -0.01000 -0.01897 0.00144 0.40215 41 A25 0.10577 0.08302 -0.00789 0.44931 42 A26 0.00827 0.03123 0.07494 0.84619 43 A27 0.03604 -0.01793 0.000001000.00000 44 A28 -0.00976 -0.02537 0.000001000.00000 45 A29 -0.03099 -0.01935 0.000001000.00000 46 A30 -0.01857 0.00695 0.000001000.00000 47 D1 0.06866 0.06294 0.000001000.00000 48 D2 0.06399 0.07203 0.000001000.00000 49 D3 0.17479 0.09685 0.000001000.00000 50 D4 0.17011 0.10594 0.000001000.00000 51 D5 -0.00005 -0.01656 0.000001000.00000 52 D6 -0.00472 -0.00747 0.000001000.00000 53 D7 -0.00071 0.00097 0.000001000.00000 54 D8 -0.01005 0.00737 0.000001000.00000 55 D9 0.00086 -0.00299 0.000001000.00000 56 D10 -0.00023 0.00251 0.000001000.00000 57 D11 -0.00956 0.00891 0.000001000.00000 58 D12 0.00134 -0.00145 0.000001000.00000 59 D13 0.00971 -0.00593 0.000001000.00000 60 D14 0.00037 0.00046 0.000001000.00000 61 D15 0.01127 -0.00990 0.000001000.00000 62 D16 0.06566 0.06145 0.000001000.00000 63 D17 0.16991 0.11492 0.000001000.00000 64 D18 -0.00322 -0.00920 0.000001000.00000 65 D19 0.06496 0.05441 0.000001000.00000 66 D20 0.16921 0.10789 0.000001000.00000 67 D21 -0.00392 -0.01624 0.000001000.00000 68 D22 -0.00095 0.00964 0.000001000.00000 69 D23 -0.01214 0.00670 0.000001000.00000 70 D24 0.00052 -0.00544 0.000001000.00000 71 D25 0.00076 0.01757 0.000001000.00000 72 D26 -0.01044 0.01464 0.000001000.00000 73 D27 0.00223 0.00249 0.000001000.00000 74 D28 0.01069 0.00373 0.000001000.00000 75 D29 -0.00050 0.00080 0.000001000.00000 76 D30 0.01216 -0.01134 0.000001000.00000 77 D31 -0.06298 -0.04968 0.000001000.00000 78 D32 -0.06107 -0.04422 0.000001000.00000 79 D33 0.00244 0.01089 0.000001000.00000 80 D34 0.00435 0.01635 0.000001000.00000 81 D35 -0.17228 -0.10985 0.000001000.00000 82 D36 -0.17037 -0.10440 0.000001000.00000 83 D37 -0.06583 -0.06852 0.000001000.00000 84 D38 0.00075 0.00869 0.000001000.00000 85 D39 -0.17352 -0.09821 0.000001000.00000 86 D40 -0.06180 -0.06882 0.000001000.00000 87 D41 0.00477 0.00839 0.000001000.00000 88 D42 -0.16950 -0.09851 0.000001000.00000 RFO step: Lambda0=3.438775350D-05 Lambda=-2.60078362D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.06065869 RMS(Int)= 0.00265435 Iteration 2 RMS(Cart)= 0.00349470 RMS(Int)= 0.00091821 Iteration 3 RMS(Cart)= 0.00001320 RMS(Int)= 0.00091815 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 -0.01610 0.00000 -0.01037 -0.00944 2.62142 R2 4.18217 0.01772 0.00000 -0.15949 -0.15967 4.02250 R3 2.02928 -0.00102 0.00000 -0.00022 -0.00022 2.02906 R4 2.03000 -0.00054 0.00000 0.00075 0.00075 2.03075 R5 2.61701 -0.01180 0.00000 -0.00119 -0.00032 2.61669 R6 2.04810 -0.01111 0.00000 -0.00141 -0.00141 2.04669 R7 4.22158 0.01697 0.00000 -0.16666 -0.16649 4.05510 R8 2.03066 -0.00056 0.00000 -0.00069 -0.00069 2.02997 R9 2.02887 0.00011 0.00000 0.00158 0.00158 2.03045 R10 2.64037 -0.01676 0.00000 -0.01797 -0.01879 2.62158 R11 2.02872 0.00074 0.00000 0.00321 0.00321 2.03193 R12 2.02940 -0.00087 0.00000 0.00024 0.00024 2.02964 R13 2.62417 -0.00757 0.00000 0.00964 0.00866 2.63283 R14 2.04586 -0.00948 0.00000 0.00551 0.00551 2.05137 R15 2.02960 -0.00024 0.00000 0.00159 0.00159 2.03119 R16 2.02982 -0.00117 0.00000 -0.00129 -0.00129 2.02853 A1 1.63779 0.00961 0.00000 0.06867 0.07037 1.70816 A2 2.11858 -0.00258 0.00000 -0.00707 -0.00854 2.11005 A3 2.06687 0.00077 0.00000 -0.00479 -0.00540 2.06146 A4 1.68868 0.00692 0.00000 0.01826 0.01733 1.70602 A5 1.72023 -0.01312 0.00000 -0.03158 -0.03194 1.68830 A6 2.03447 0.00031 0.00000 -0.00974 -0.00979 2.02468 A7 2.06372 0.01693 0.00000 -0.02956 -0.03215 2.03157 A8 2.09437 -0.01138 0.00000 -0.02159 -0.02225 2.07211 A9 2.04855 -0.00739 0.00000 0.01287 0.01106 2.05961 A10 1.59614 0.01293 0.00000 0.10222 0.10392 1.70006 A11 2.10016 -0.00038 0.00000 0.00639 0.00696 2.10712 A12 2.10366 -0.00300 0.00000 -0.01523 -0.01394 2.08972 A13 1.72140 0.00258 0.00000 -0.03050 -0.03277 1.68862 A14 1.76667 -0.01431 0.00000 -0.07491 -0.07488 1.69178 A15 2.00232 0.00264 0.00000 0.00848 0.00650 2.00882 A16 1.70342 0.00781 0.00000 0.03684 0.03625 1.73967 A17 1.70523 -0.01354 0.00000 -0.04076 -0.04057 1.66467 A18 1.68975 0.00660 0.00000 0.01234 0.01330 1.70304 A19 2.04922 0.00116 0.00000 0.00524 0.00634 2.05556 A20 2.16094 -0.00447 0.00000 -0.02815 -0.02912 2.13182 A21 1.98783 0.00242 0.00000 0.01760 0.01756 2.00539 A22 2.01443 0.01507 0.00000 -0.00876 -0.00829 2.00614 A23 2.09990 -0.01006 0.00000 -0.02295 -0.02404 2.07586 A24 2.06384 -0.00661 0.00000 0.00456 0.00321 2.06705 A25 1.67691 0.01065 0.00000 0.06706 0.06624 1.74314 A26 1.66639 -0.01110 0.00000 -0.00653 -0.00624 1.66015 A27 1.71022 0.00384 0.00000 -0.00005 0.00078 1.71100 A28 2.06004 -0.00065 0.00000 -0.01435 -0.01442 2.04561 A29 2.13834 -0.00189 0.00000 -0.00964 -0.01122 2.12711 A30 2.01787 0.00091 0.00000 -0.00040 -0.00094 2.01693 D1 1.48530 -0.02122 0.00000 -0.13959 -0.13842 1.34688 D2 -1.23548 -0.01478 0.00000 -0.04277 -0.04335 -1.27883 D3 -3.04711 -0.00740 0.00000 -0.07580 -0.07468 -3.12179 D4 0.51530 -0.00096 0.00000 0.02102 0.02039 0.53569 D5 -0.29296 -0.01170 0.00000 -0.14129 -0.14051 -0.43347 D6 -3.01374 -0.00526 0.00000 -0.04447 -0.04544 -3.05918 D7 0.03340 -0.00169 0.00000 -0.02485 -0.02323 0.01017 D8 -2.04375 -0.00088 0.00000 -0.02039 -0.01925 -2.06299 D9 2.19961 -0.00021 0.00000 -0.01862 -0.01714 2.18247 D10 -2.10020 -0.00188 0.00000 -0.03298 -0.03319 -2.13339 D11 2.10583 -0.00107 0.00000 -0.02852 -0.02920 2.07663 D12 0.06600 -0.00040 0.00000 -0.02675 -0.02709 0.03891 D13 2.11918 -0.00100 0.00000 -0.02039 -0.02002 2.09917 D14 0.04203 -0.00019 0.00000 -0.01593 -0.01603 0.02600 D15 -1.99780 0.00048 0.00000 -0.01416 -0.01392 -2.01172 D16 -1.47670 0.01914 0.00000 0.12912 0.12859 -1.34810 D17 3.04584 0.00842 0.00000 0.10243 0.10157 -3.13577 D18 0.33747 0.00977 0.00000 0.10133 0.10130 0.43877 D19 1.25514 0.01170 0.00000 0.02686 0.02627 1.28141 D20 -0.50551 0.00098 0.00000 0.00017 -0.00075 -0.50626 D21 3.06930 0.00233 0.00000 -0.00094 -0.00102 3.06829 D22 -0.00055 -0.00182 0.00000 0.00142 -0.00007 -0.00062 D23 2.07859 -0.00191 0.00000 0.00599 0.00467 2.08326 D24 -2.19173 -0.00072 0.00000 0.01862 0.01725 -2.17448 D25 2.11099 0.00058 0.00000 0.02390 0.02282 2.13381 D26 -2.09306 0.00049 0.00000 0.02847 0.02756 -2.06550 D27 -0.08019 0.00169 0.00000 0.04110 0.04015 -0.04005 D28 -2.12183 0.00023 0.00000 0.00308 0.00403 -2.11780 D29 -0.04270 0.00013 0.00000 0.00765 0.00877 -0.03392 D30 1.97017 0.00133 0.00000 0.02028 0.02136 1.99153 D31 1.39173 -0.01936 0.00000 -0.09370 -0.09339 1.29835 D32 -1.26540 -0.01441 0.00000 -0.03695 -0.03685 -1.30224 D33 -0.40243 -0.00841 0.00000 -0.06867 -0.06859 -0.47102 D34 -3.05955 -0.00347 0.00000 -0.01192 -0.01205 -3.07161 D35 -3.08504 -0.00687 0.00000 -0.06023 -0.06068 3.13747 D36 0.54102 -0.00193 0.00000 -0.00348 -0.00414 0.53688 D37 -1.39194 0.01772 0.00000 0.08433 0.08526 -1.30668 D38 0.34508 0.01078 0.00000 0.11138 0.11155 0.45663 D39 3.08463 0.00630 0.00000 0.04124 0.04221 3.12684 D40 1.27570 0.01170 0.00000 0.02088 0.02110 1.29680 D41 3.01271 0.00476 0.00000 0.04793 0.04739 3.06010 D42 -0.53092 0.00028 0.00000 -0.02221 -0.02196 -0.55288 Item Value Threshold Converged? Maximum Force 0.021219 0.000450 NO RMS Force 0.008672 0.000300 NO Maximum Displacement 0.218511 0.001800 NO RMS Displacement 0.060672 0.001200 NO Predicted change in Energy=-1.463548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213000 3.789774 1.433531 2 6 0 1.782616 2.495070 1.684167 3 6 0 2.034860 1.559970 0.694556 4 6 0 0.462275 2.142839 -0.644093 5 6 0 -0.090618 3.185204 0.085516 6 6 0 0.659667 4.359131 0.094129 7 1 0 2.070906 4.568242 2.159271 8 1 0 0.913113 2.348157 2.312980 9 1 0 -0.697950 2.953564 0.954930 10 1 0 1.312496 4.531227 -0.742243 11 1 0 0.329485 5.239100 0.612714 12 1 0 3.028234 3.928473 0.747255 13 1 0 1.726780 0.537821 0.813841 14 1 0 2.850051 1.713516 0.011640 15 1 0 1.113843 2.393915 -1.461763 16 1 0 -0.016842 1.185025 -0.725321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387194 0.000000 3 C 2.355810 1.384691 0.000000 4 C 3.177098 2.699659 2.145866 0.000000 5 C 2.736660 2.557534 2.744080 1.387280 0.000000 6 C 2.128616 2.695173 3.175999 2.344331 1.393236 7 H 1.073733 2.146364 3.346101 4.040931 3.299309 8 H 2.131055 1.083062 2.121050 2.998281 2.582581 9 H 3.066257 2.625873 3.078661 2.135480 1.085537 10 H 2.468735 3.202251 3.378545 2.537106 2.113218 11 H 2.514342 3.284707 4.055983 3.344254 2.161692 12 H 1.074626 2.117549 2.568925 3.421767 3.273773 13 H 3.345986 2.142757 1.074212 2.510104 3.292724 14 H 2.595853 2.132508 1.074470 2.513121 3.289204 15 H 3.396954 3.217820 2.488664 1.075251 2.114459 16 H 4.051858 3.280229 2.523116 1.074039 2.159541 6 7 8 9 10 6 C 0.000000 7 H 2.510007 0.000000 8 H 3.005254 2.508564 0.000000 9 H 2.135351 3.424060 2.192337 0.000000 10 H 1.074858 2.999223 3.776200 3.067786 0.000000 11 H 1.073451 2.423723 3.404273 2.529112 1.817500 12 H 2.494424 1.821968 3.069631 3.857205 2.350675 13 H 4.032260 4.262968 2.487325 3.425644 4.305847 14 H 3.435675 3.656343 3.074193 3.875026 3.297258 15 H 2.547381 4.330769 3.780354 3.071841 2.263907 16 H 3.347255 4.911795 3.383632 2.532763 3.600624 11 12 13 14 15 11 H 0.000000 12 H 3.003181 0.000000 13 H 4.908656 3.632456 0.000000 14 H 4.375418 2.340708 1.813153 0.000000 15 H 3.607458 3.301443 2.999859 2.376611 0.000000 16 H 4.283201 4.355167 2.414148 3.006907 1.811687 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 -1.072959 1.179606 0.199131 2 6 0 -1.259813 -0.000573 -0.505545 3 6 0 -1.081345 -1.176185 0.204001 4 6 0 1.064496 -1.170937 0.212784 5 6 0 1.297689 0.000452 -0.492917 6 6 0 1.055556 1.173368 0.218945 7 1 0 -1.210502 2.132859 -0.275518 8 1 0 -1.050402 -0.011073 -1.568118 9 1 0 1.141866 0.006331 -1.567196 10 1 0 1.141369 1.125176 1.289287 11 1 0 1.212450 2.142526 -0.215124 12 1 0 -1.208923 1.159947 1.264939 13 1 0 -1.203334 -2.130103 -0.274631 14 1 0 -1.215379 -1.180746 1.270069 15 1 0 1.160823 -1.138639 1.283224 16 1 0 1.210287 -2.140662 -0.225323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6001778 3.9525158 2.5519010 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 231.9426442045 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= 7.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994164 -0.000263 -0.005126 -0.107759 Ang= -12.39 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=4724827. 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) = -231.582176880 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0015 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 -0.013488814 0.000832686 0.007887096 2 6 0.025010770 -0.001213686 -0.012907486 3 6 -0.012261437 -0.005965988 0.010580392 4 6 -0.011203349 -0.003143831 0.005936624 5 6 0.013712920 0.005609031 -0.018901331 6 6 -0.007187225 -0.002416784 0.010165113 7 1 0.000436121 -0.000162107 -0.000151421 8 1 0.015387799 -0.002666602 0.006609563 9 1 -0.006972114 0.005182912 -0.015406203 10 1 -0.002372026 0.003295735 -0.000611485 11 1 -0.001010485 -0.000831035 0.000314603 12 1 0.001609270 0.000917307 0.002883812 13 1 0.000082831 0.000400155 0.000509205 14 1 0.001081027 0.000233120 0.002163793 15 1 -0.001851160 -0.001026001 -0.000869224 16 1 -0.000974127 0.000955088 0.001796948 ------------------------------------------------------------------- Cartesian Forces: Max 0.025010770 RMS 0.007762489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017996902 RMS 0.006135067 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 --- -0.18679 0.00505 0.00851 0.01384 0.01585 Eigenvalues --- 0.02023 0.02072 0.02235 0.02337 0.02492 Eigenvalues --- 0.02703 0.02805 0.03955 0.04335 0.05109 Eigenvalues --- 0.05590 0.05998 0.06044 0.06416 0.06760 Eigenvalues --- 0.07285 0.07596 0.08055 0.10471 0.11630 Eigenvalues --- 0.14487 0.18023 0.28725 0.32133 0.32895 Eigenvalues --- 0.34902 0.35054 0.35237 0.35483 0.35653 Eigenvalues --- 0.35853 0.35880 0.36008 0.37450 0.40148 Eigenvalues --- 0.45039 0.830841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60337 -0.52248 -0.23937 -0.23904 0.21148 R13 D17 D35 D20 A1 1 0.20166 0.12064 -0.11077 0.10641 0.10577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05435 0.21148 0.00464 -0.18679 2 R2 -0.57270 -0.52248 0.00430 0.00505 3 R3 0.00429 -0.00364 0.00090 0.00851 4 R4 0.00320 -0.00429 0.01073 0.01384 5 R5 -0.05355 -0.23937 -0.00906 0.01585 6 R6 0.00009 0.00208 -0.00338 0.02023 7 R7 0.57922 0.60337 0.00028 0.02072 8 R8 -0.00389 0.00116 -0.00134 0.02235 9 R9 -0.00281 0.00395 -0.00052 0.02337 10 R10 -0.05456 -0.23904 -0.00086 0.02492 11 R11 -0.00282 0.00444 -0.00015 0.02703 12 R12 -0.00389 0.00101 0.00035 0.02805 13 R13 0.05504 0.20166 0.00092 0.03955 14 R14 0.00006 -0.00106 -0.01046 0.04335 15 R15 0.00319 -0.00381 -0.00178 0.05109 16 R16 0.00429 -0.00355 -0.00084 0.05590 17 A1 0.10606 0.10577 0.00128 0.05998 18 A2 -0.03235 -0.01994 0.00079 0.06044 19 A3 -0.01503 -0.03398 0.00112 0.06416 20 A4 0.03764 -0.02052 0.00216 0.06760 21 A5 0.00923 0.02087 0.00141 0.07285 22 A6 -0.02086 0.00651 0.00145 0.07596 23 A7 0.00070 0.00484 -0.00250 0.08055 24 A8 -0.01020 -0.00248 0.00014 0.10471 25 A9 0.01078 -0.00926 0.00082 0.11630 26 A10 -0.10918 -0.09399 0.00059 0.14487 27 A11 0.02987 0.02832 0.00331 0.18023 28 A12 0.01421 0.03033 -0.00197 0.28725 29 A13 -0.03625 -0.00061 0.00186 0.32133 30 A14 -0.00420 -0.01669 0.00443 0.32895 31 A15 0.01951 -0.01133 0.00003 0.34902 32 A16 -0.11024 -0.09864 -0.00019 0.35054 33 A17 -0.00556 -0.00815 0.00019 0.35237 34 A18 -0.03445 -0.00116 -0.00017 0.35483 35 A19 0.01409 0.02079 0.00061 0.35653 36 A20 0.03502 0.03780 -0.00012 0.35853 37 A21 0.01997 -0.00927 -0.00133 0.35880 38 A22 0.00144 0.01910 -0.00164 0.36008 39 A23 0.00992 -0.00327 -0.00324 0.37450 40 A24 -0.00990 -0.01777 0.00029 0.40148 41 A25 0.10614 0.08396 0.00755 0.45039 42 A26 0.00966 0.03227 0.05306 0.83084 43 A27 0.03659 -0.01435 0.000001000.00000 44 A28 -0.01378 -0.02941 0.000001000.00000 45 A29 -0.03642 -0.02204 0.000001000.00000 46 A30 -0.02055 0.00487 0.000001000.00000 47 D1 0.06923 0.05083 0.000001000.00000 48 D2 0.06339 0.06721 0.000001000.00000 49 D3 0.17407 0.08923 0.000001000.00000 50 D4 0.16823 0.10561 0.000001000.00000 51 D5 0.00129 -0.02563 0.000001000.00000 52 D6 -0.00455 -0.00925 0.000001000.00000 53 D7 -0.00034 0.00021 0.000001000.00000 54 D8 -0.00949 0.00601 0.000001000.00000 55 D9 0.00333 -0.00308 0.000001000.00000 56 D10 -0.00281 -0.00043 0.000001000.00000 57 D11 -0.01195 0.00538 0.000001000.00000 58 D12 0.00087 -0.00371 0.000001000.00000 59 D13 0.00901 -0.00743 0.000001000.00000 60 D14 -0.00013 -0.00163 0.000001000.00000 61 D15 0.01268 -0.01072 0.000001000.00000 62 D16 0.06415 0.06749 0.000001000.00000 63 D17 0.16910 0.12064 0.000001000.00000 64 D18 -0.00409 -0.00201 0.000001000.00000 65 D19 0.06358 0.05326 0.000001000.00000 66 D20 0.16852 0.10641 0.000001000.00000 67 D21 -0.00466 -0.01624 0.000001000.00000 68 D22 -0.00095 0.00931 0.000001000.00000 69 D23 -0.01026 0.00866 0.000001000.00000 70 D24 0.00325 -0.00260 0.000001000.00000 71 D25 -0.00265 0.01752 0.000001000.00000 72 D26 -0.01196 0.01688 0.000001000.00000 73 D27 0.00154 0.00561 0.000001000.00000 74 D28 0.00950 0.00257 0.000001000.00000 75 D29 0.00019 0.00192 0.000001000.00000 76 D30 0.01369 -0.00934 0.000001000.00000 77 D31 -0.06192 -0.05365 0.000001000.00000 78 D32 -0.06136 -0.04472 0.000001000.00000 79 D33 0.00362 0.00640 0.000001000.00000 80 D34 0.00418 0.01533 0.000001000.00000 81 D35 -0.16912 -0.11077 0.000001000.00000 82 D36 -0.16856 -0.10184 0.000001000.00000 83 D37 -0.06787 -0.06101 0.000001000.00000 84 D38 -0.00131 0.01502 0.000001000.00000 85 D39 -0.17379 -0.09393 0.000001000.00000 86 D40 -0.06196 -0.06522 0.000001000.00000 87 D41 0.00460 0.01081 0.000001000.00000 88 D42 -0.16788 -0.09814 0.000001000.00000 RFO step: Lambda0=1.150974929D-04 Lambda=-1.41046111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.05705218 RMS(Int)= 0.00260491 Iteration 2 RMS(Cart)= 0.00339465 RMS(Int)= 0.00121002 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00121000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62142 -0.00195 0.00000 0.01980 0.02059 2.64201 R2 4.02250 0.01151 0.00000 -0.15020 -0.14995 3.87255 R3 2.02906 -0.00028 0.00000 -0.00028 -0.00028 2.02878 R4 2.03075 -0.00050 0.00000 0.00033 0.00033 2.03108 R5 2.61669 -0.00556 0.00000 0.00735 0.00734 2.62402 R6 2.04669 -0.00815 0.00000 0.00573 0.00573 2.05242 R7 4.05510 0.01461 0.00000 -0.18102 -0.18126 3.87384 R8 2.02997 -0.00035 0.00000 0.00020 0.00020 2.03017 R9 2.03045 -0.00052 0.00000 0.00047 0.00047 2.03093 R10 2.62158 -0.00477 0.00000 0.01320 0.01311 2.63469 R11 2.03193 -0.00070 0.00000 -0.00054 -0.00054 2.03139 R12 2.02964 -0.00055 0.00000 -0.00137 -0.00137 2.02827 R13 2.63283 -0.00408 0.00000 -0.01735 -0.01805 2.61478 R14 2.05137 -0.00954 0.00000 -0.01064 -0.01064 2.04073 R15 2.03119 -0.00044 0.00000 0.00125 0.00125 2.03244 R16 2.02853 -0.00022 0.00000 0.00079 0.00079 2.02932 A1 1.70816 0.00510 0.00000 0.10169 0.10026 1.80842 A2 2.11005 -0.00147 0.00000 -0.00631 -0.00985 2.10020 A3 2.06146 0.00042 0.00000 -0.02544 -0.02742 2.03404 A4 1.70602 0.00534 0.00000 0.01973 0.01979 1.72581 A5 1.68830 -0.00746 0.00000 -0.01270 -0.01154 1.67676 A6 2.02468 -0.00042 0.00000 -0.01742 -0.01877 2.00591 A7 2.03157 0.01800 0.00000 0.00984 0.00603 2.03760 A8 2.07211 -0.00959 0.00000 -0.01003 -0.00913 2.06299 A9 2.05961 -0.00843 0.00000 -0.02739 -0.02648 2.03313 A10 1.70006 0.00487 0.00000 0.06934 0.06718 1.76724 A11 2.10712 -0.00099 0.00000 -0.01534 -0.01691 2.09020 A12 2.08972 -0.00100 0.00000 -0.02206 -0.02302 2.06670 A13 1.68862 0.00582 0.00000 0.03399 0.03494 1.72356 A14 1.69178 -0.00795 0.00000 -0.02968 -0.02806 1.66372 A15 2.00882 0.00074 0.00000 0.00575 0.00512 2.01393 A16 1.73967 0.00353 0.00000 0.05128 0.04900 1.78867 A17 1.66467 -0.00696 0.00000 0.00945 0.00937 1.67404 A18 1.70304 0.00522 0.00000 -0.00876 -0.00648 1.69657 A19 2.05556 0.00039 0.00000 -0.01013 -0.00983 2.04572 A20 2.13182 -0.00189 0.00000 -0.01729 -0.01837 2.11345 A21 2.00539 0.00050 0.00000 0.00374 0.00321 2.00859 A22 2.00614 0.01767 0.00000 0.04398 0.04507 2.05121 A23 2.07586 -0.00918 0.00000 -0.01727 -0.01766 2.05820 A24 2.06705 -0.00808 0.00000 -0.04061 -0.04164 2.02542 A25 1.74314 0.00426 0.00000 0.00803 0.00492 1.74807 A26 1.66015 -0.00655 0.00000 0.05296 0.05370 1.71385 A27 1.71100 0.00519 0.00000 0.02062 0.02209 1.73308 A28 2.04561 0.00072 0.00000 0.00005 -0.00033 2.04528 A29 2.12711 -0.00201 0.00000 -0.02190 -0.02252 2.10459 A30 2.01693 -0.00024 0.00000 -0.01427 -0.01616 2.00077 D1 1.34688 -0.01278 0.00000 -0.14056 -0.14162 1.20526 D2 -1.27883 -0.01040 0.00000 -0.07792 -0.07844 -1.35727 D3 -3.12179 -0.00347 0.00000 -0.05250 -0.05352 3.10787 D4 0.53569 -0.00109 0.00000 0.01014 0.00966 0.54535 D5 -0.43347 -0.00716 0.00000 -0.17785 -0.17713 -0.61060 D6 -3.05918 -0.00477 0.00000 -0.11520 -0.11395 3.11006 D7 0.01017 -0.00009 0.00000 0.00953 0.01136 0.02153 D8 -2.06299 -0.00005 0.00000 -0.00524 -0.00382 -2.06681 D9 2.18247 0.00063 0.00000 -0.00491 -0.00404 2.17843 D10 -2.13339 -0.00119 0.00000 -0.01441 -0.01482 -2.14821 D11 2.07663 -0.00115 0.00000 -0.02918 -0.02999 2.04664 D12 0.03891 -0.00047 0.00000 -0.02885 -0.03021 0.00870 D13 2.09917 -0.00024 0.00000 0.00223 0.00311 2.10227 D14 0.02600 -0.00021 0.00000 -0.01253 -0.01207 0.01393 D15 -2.01172 0.00048 0.00000 -0.01221 -0.01229 -2.02401 D16 -1.34810 0.01351 0.00000 0.14212 0.14214 -1.20597 D17 -3.13577 0.00372 0.00000 0.06143 0.06215 -3.07362 D18 0.43877 0.00685 0.00000 0.14391 0.14299 0.58176 D19 1.28141 0.01071 0.00000 0.08513 0.08513 1.36654 D20 -0.50626 0.00092 0.00000 0.00444 0.00514 -0.50112 D21 3.06829 0.00405 0.00000 0.08692 0.08598 -3.12892 D22 -0.00062 -0.00035 0.00000 0.02624 0.02339 0.02277 D23 2.08326 -0.00096 0.00000 0.02857 0.02676 2.11001 D24 -2.17448 -0.00091 0.00000 0.03274 0.03072 -2.14376 D25 2.13381 0.00104 0.00000 0.03357 0.03341 2.16722 D26 -2.06550 0.00043 0.00000 0.03591 0.03678 -2.02872 D27 -0.04005 0.00048 0.00000 0.04008 0.04074 0.00069 D28 -2.11780 0.00140 0.00000 0.04037 0.03946 -2.07834 D29 -0.03392 0.00079 0.00000 0.04270 0.04283 0.00890 D30 1.99153 0.00084 0.00000 0.04687 0.04679 2.03831 D31 1.29835 -0.01154 0.00000 -0.06398 -0.06590 1.23245 D32 -1.30224 -0.01007 0.00000 -0.02638 -0.02727 -1.32951 D33 -0.47102 -0.00556 0.00000 -0.10146 -0.10200 -0.57302 D34 -3.07161 -0.00409 0.00000 -0.06386 -0.06337 -3.13498 D35 3.13747 -0.00331 0.00000 -0.04499 -0.04675 3.09072 D36 0.53688 -0.00183 0.00000 -0.00739 -0.00812 0.52876 D37 -1.30668 0.01184 0.00000 0.07277 0.07320 -1.23348 D38 0.45663 0.00683 0.00000 0.13859 0.13838 0.59500 D39 3.12684 0.00320 0.00000 0.04966 0.05099 -3.10536 D40 1.29680 0.00996 0.00000 0.04284 0.04249 1.33929 D41 3.06010 0.00495 0.00000 0.10866 0.10766 -3.11542 D42 -0.55288 0.00132 0.00000 0.01972 0.02028 -0.53260 Item Value Threshold Converged? Maximum Force 0.017997 0.000450 NO RMS Force 0.006135 0.000300 NO Maximum Displacement 0.200886 0.001800 NO RMS Displacement 0.056801 0.001200 NO Predicted change in Energy=-9.143828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151862 3.797442 1.414065 2 6 0 1.829620 2.466844 1.697494 3 6 0 1.993767 1.550941 0.666809 4 6 0 0.501933 2.122492 -0.617736 5 6 0 -0.058913 3.216697 0.039536 6 6 0 0.690000 4.378574 0.100773 7 1 0 2.017271 4.558449 2.159272 8 1 0 1.019417 2.272168 2.394109 9 1 0 -0.704135 3.023362 0.883640 10 1 0 1.320463 4.601775 -0.741509 11 1 0 0.319701 5.240403 0.623577 12 1 0 2.977011 3.959678 0.744736 13 1 0 1.701623 0.527285 0.811522 14 1 0 2.793774 1.707227 -0.033609 15 1 0 1.147277 2.328327 -1.452429 16 1 0 -0.008752 1.179364 -0.659138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398092 0.000000 3 C 2.372794 1.388573 0.000000 4 C 3.107400 2.691026 2.049950 0.000000 5 C 2.667231 2.622529 2.716930 1.394217 0.000000 6 C 2.049266 2.739154 3.164761 2.375190 1.383683 7 H 1.073582 2.150177 3.357544 3.992731 3.256396 8 H 2.137610 1.086094 2.110235 3.059641 2.756618 9 H 3.006205 2.718821 3.081187 2.126099 1.079908 10 H 2.446360 3.281144 3.426994 2.613840 2.105030 11 H 2.462483 3.335534 4.051728 3.360869 2.140056 12 H 1.074799 2.110167 2.602855 3.370102 3.204085 13 H 3.355547 2.136169 1.074318 2.454937 3.305811 14 H 2.622367 2.122105 1.074720 2.401287 3.228261 15 H 3.374059 3.225956 2.410818 1.074965 2.114250 16 H 3.977531 3.254371 2.430285 1.073314 2.154388 6 7 8 9 10 6 C 0.000000 7 H 2.455895 0.000000 8 H 3.131270 2.505581 0.000000 9 H 2.095971 3.374875 2.411730 0.000000 10 H 1.075519 2.983613 3.917882 3.038338 0.000000 11 H 1.073869 2.388549 3.526303 2.455839 1.809096 12 H 2.412588 1.811226 3.065989 3.800897 2.316326 13 H 4.044869 4.262199 2.452469 3.467459 4.377060 14 H 3.402942 3.679830 3.059626 3.848237 3.324181 15 H 2.612480 4.332980 3.849072 3.060722 2.388298 16 H 3.361646 4.844214 3.402010 2.502808 3.672396 11 12 13 14 15 11 H 0.000000 12 H 2.952327 0.000000 13 H 4.915131 3.662293 0.000000 14 H 4.363057 2.390174 1.816398 0.000000 15 H 3.670813 3.291924 2.945594 2.260479 0.000000 16 H 4.271449 4.314601 2.348070 2.919602 1.812686 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 -0.385379 1.501161 0.194084 2 6 0 -1.194813 0.567620 -0.460117 3 6 0 -1.452302 -0.618129 0.215037 4 6 0 0.394763 -1.506689 0.181837 5 6 0 1.174741 -0.556054 -0.475252 6 6 0 1.462332 0.614951 0.203435 7 1 0 -0.124045 2.424237 -0.287802 8 1 0 -1.134529 0.505391 -1.542750 9 1 0 1.071176 -0.469953 -1.546728 10 1 0 1.593883 0.545900 1.268643 11 1 0 2.030953 1.394302 -0.268241 12 1 0 -0.488163 1.560992 1.262283 13 1 0 -2.016108 -1.394929 -0.267522 14 1 0 -1.530168 -0.589954 1.286562 15 1 0 0.502436 -1.578324 1.248995 16 1 0 0.098518 -2.414822 -0.307588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867931 4.0570274 2.5619612 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 232.6983907949 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974116 -0.002505 -0.010073 0.225811 Ang= -26.13 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=4724803. 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) = -231.590511654 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0013 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 0.000202328 -0.007609329 0.011961776 2 6 0.006746769 0.006948845 -0.010755323 3 6 -0.002335039 -0.002039564 0.011298250 4 6 -0.012906964 0.004798542 0.003047139 5 6 0.007294823 -0.006707080 -0.010894977 6 6 -0.005138417 0.002134795 0.000541931 7 1 0.000338898 -0.000407223 0.001009792 8 1 0.013503550 0.000115716 0.003283747 9 1 -0.007743336 0.000944300 -0.010052253 10 1 0.001397140 0.001712279 0.001111412 11 1 -0.000937871 -0.000463469 0.000311859 12 1 0.000854087 0.002274294 0.000547494 13 1 0.001605181 -0.000223244 0.000018794 14 1 0.001247121 -0.001635677 0.001183418 15 1 -0.001330587 -0.001264455 -0.001693522 16 1 -0.002797683 0.001421271 -0.000919538 ------------------------------------------------------------------- Cartesian Forces: Max 0.013503550 RMS 0.005381040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016252521 RMS 0.004446263 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 --- -0.18603 0.00636 0.00842 0.01310 0.01697 Eigenvalues --- 0.01984 0.02213 0.02222 0.02360 0.02472 Eigenvalues --- 0.02683 0.02904 0.03914 0.04154 0.05137 Eigenvalues --- 0.05528 0.05962 0.06118 0.06388 0.06689 Eigenvalues --- 0.07200 0.07617 0.08239 0.10334 0.11562 Eigenvalues --- 0.14225 0.17738 0.28546 0.32143 0.32750 Eigenvalues --- 0.34900 0.35051 0.35233 0.35473 0.35659 Eigenvalues --- 0.35853 0.35881 0.36006 0.37538 0.40147 Eigenvalues --- 0.44759 0.809421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.59560 -0.53952 -0.23802 -0.23777 0.21429 R13 D17 A1 D35 D4 1 0.19867 0.12043 0.11204 -0.11163 0.10380 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05554 0.21429 0.00479 -0.18603 2 R2 -0.57716 -0.53952 -0.00127 0.00636 3 R3 0.00418 -0.00363 -0.00214 0.00842 4 R4 0.00309 -0.00421 -0.00710 0.01310 5 R5 -0.05303 -0.23777 0.00495 0.01697 6 R6 0.00003 0.00294 -0.00084 0.01984 7 R7 0.58096 0.59560 0.00235 0.02213 8 R8 -0.00400 0.00126 0.00100 0.02222 9 R9 -0.00292 0.00404 0.00179 0.02360 10 R10 -0.05441 -0.23802 -0.00081 0.02472 11 R11 -0.00292 0.00444 0.00015 0.02683 12 R12 -0.00400 0.00101 0.00076 0.02904 13 R13 0.05236 0.19867 -0.00316 0.03914 14 R14 0.00006 -0.00135 -0.00379 0.04154 15 R15 0.00309 -0.00368 0.00007 0.05137 16 R16 0.00418 -0.00343 0.00009 0.05528 17 A1 0.10959 0.11204 0.00055 0.05962 18 A2 -0.04357 -0.02617 -0.00127 0.06118 19 A3 -0.02052 -0.04125 0.00042 0.06388 20 A4 0.03896 -0.01592 -0.00031 0.06689 21 A5 0.00681 0.02023 0.00140 0.07200 22 A6 -0.02421 0.00170 -0.00170 0.07617 23 A7 0.00141 0.00355 0.00319 0.08239 24 A8 -0.00815 -0.00068 0.00014 0.10334 25 A9 0.00788 -0.01249 -0.00366 0.11562 26 A10 -0.10820 -0.08714 0.00087 0.14225 27 A11 0.03920 0.03285 -0.00676 0.17738 28 A12 0.01613 0.02989 -0.00366 0.28546 29 A13 -0.04126 -0.00450 -0.00177 0.32143 30 A14 -0.00381 -0.01746 0.00382 0.32750 31 A15 0.02211 -0.00810 -0.00014 0.34900 32 A16 -0.11017 -0.09357 -0.00009 0.35051 33 A17 -0.00546 -0.00620 0.00024 0.35233 34 A18 -0.03739 -0.00641 0.00026 0.35473 35 A19 0.01888 0.02356 -0.00171 0.35659 36 A20 0.03798 0.03785 -0.00049 0.35853 37 A21 0.02199 -0.00727 0.00053 0.35881 38 A22 -0.00051 0.02104 -0.00076 0.36006 39 A23 0.00903 -0.00501 0.00653 0.37538 40 A24 -0.00817 -0.01919 0.00155 0.40147 41 A25 0.10505 0.07744 0.00301 0.44759 42 A26 0.00734 0.03626 0.03786 0.80942 43 A27 0.04085 -0.00681 0.000001000.00000 44 A28 -0.01992 -0.03357 0.000001000.00000 45 A29 -0.03930 -0.02505 0.000001000.00000 46 A30 -0.02467 0.00085 0.000001000.00000 47 D1 0.06391 0.03601 0.000001000.00000 48 D2 0.05928 0.05692 0.000001000.00000 49 D3 0.16948 0.08289 0.000001000.00000 50 D4 0.16484 0.10380 0.000001000.00000 51 D5 0.00051 -0.03685 0.000001000.00000 52 D6 -0.00413 -0.01595 0.000001000.00000 53 D7 0.00093 0.00201 0.000001000.00000 54 D8 -0.00838 0.00610 0.000001000.00000 55 D9 0.00549 -0.00241 0.000001000.00000 56 D10 -0.00609 -0.00286 0.000001000.00000 57 D11 -0.01540 0.00123 0.000001000.00000 58 D12 -0.00154 -0.00728 0.000001000.00000 59 D13 0.00966 -0.00609 0.000001000.00000 60 D14 0.00035 -0.00200 0.000001000.00000 61 D15 0.01422 -0.01051 0.000001000.00000 62 D16 0.05976 0.07014 0.000001000.00000 63 D17 0.16611 0.12043 0.000001000.00000 64 D18 -0.00422 0.00706 0.000001000.00000 65 D19 0.05899 0.05343 0.000001000.00000 66 D20 0.16534 0.10372 0.000001000.00000 67 D21 -0.00499 -0.00965 0.000001000.00000 68 D22 -0.00046 0.01118 0.000001000.00000 69 D23 -0.00927 0.01113 0.000001000.00000 70 D24 0.00554 0.00136 0.000001000.00000 71 D25 -0.00629 0.01751 0.000001000.00000 72 D26 -0.01510 0.01747 0.000001000.00000 73 D27 -0.00029 0.00769 0.000001000.00000 74 D28 0.00810 0.00454 0.000001000.00000 75 D29 -0.00071 0.00449 0.000001000.00000 76 D30 0.01410 -0.00528 0.000001000.00000 77 D31 -0.06144 -0.05422 0.000001000.00000 78 D32 -0.05936 -0.04233 0.000001000.00000 79 D33 0.00245 -0.00076 0.000001000.00000 80 D34 0.00453 0.01113 0.000001000.00000 81 D35 -0.16865 -0.11163 0.000001000.00000 82 D36 -0.16657 -0.09975 0.000001000.00000 83 D37 -0.06319 -0.05202 0.000001000.00000 84 D38 -0.00024 0.02440 0.000001000.00000 85 D39 -0.16928 -0.08665 0.000001000.00000 86 D40 -0.05961 -0.05933 0.000001000.00000 87 D41 0.00334 0.01709 0.000001000.00000 88 D42 -0.16570 -0.09396 0.000001000.00000 RFO step: Lambda0=1.231027693D-04 Lambda=-7.34367818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06365012 RMS(Int)= 0.00204114 Iteration 2 RMS(Cart)= 0.00234998 RMS(Int)= 0.00086725 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00086725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64201 -0.00708 0.00000 -0.02637 -0.02710 2.61491 R2 3.87255 0.01222 0.00000 -0.10628 -0.10636 3.76619 R3 2.02878 0.00037 0.00000 0.00350 0.00350 2.03228 R4 2.03108 0.00066 0.00000 0.00329 0.00329 2.03437 R5 2.62402 -0.00203 0.00000 0.02972 0.03046 2.65448 R6 2.05242 -0.00799 0.00000 -0.00802 -0.00802 2.04440 R7 3.87384 0.01625 0.00000 -0.13011 -0.13002 3.74382 R8 2.03017 -0.00022 0.00000 -0.00018 -0.00018 2.02998 R9 2.03093 -0.00008 0.00000 0.00235 0.00235 2.03328 R10 2.63469 -0.00894 0.00000 -0.01667 -0.01739 2.61730 R11 2.03139 0.00027 0.00000 -0.00008 -0.00008 2.03131 R12 2.02827 0.00012 0.00000 0.00301 0.00301 2.03128 R13 2.61478 0.00462 0.00000 0.04258 0.04325 2.65803 R14 2.04073 -0.00340 0.00000 0.01668 0.01668 2.05741 R15 2.03244 0.00030 0.00000 -0.00049 -0.00049 2.03195 R16 2.02932 0.00010 0.00000 0.00110 0.00110 2.03042 A1 1.80842 -0.00011 0.00000 -0.02814 -0.03019 1.77823 A2 2.10020 -0.00212 0.00000 -0.01132 -0.01043 2.08976 A3 2.03404 0.00237 0.00000 0.02027 0.02039 2.05444 A4 1.72581 0.00589 0.00000 0.02389 0.02406 1.74987 A5 1.67676 -0.00536 0.00000 0.03539 0.03655 1.71330 A6 2.00591 -0.00062 0.00000 -0.02541 -0.02620 1.97971 A7 2.03760 0.00866 0.00000 0.01924 0.01913 2.05673 A8 2.06299 -0.00496 0.00000 -0.04128 -0.04174 2.02125 A9 2.03313 -0.00291 0.00000 0.01693 0.01738 2.05051 A10 1.76724 0.00422 0.00000 0.08100 0.08091 1.84816 A11 2.09020 0.00034 0.00000 0.00032 -0.00171 2.08849 A12 2.06670 -0.00156 0.00000 -0.03271 -0.03503 2.03166 A13 1.72356 0.00249 0.00000 -0.01606 -0.01547 1.70809 A14 1.66372 -0.00374 0.00000 0.03077 0.03090 1.69462 A15 2.01393 -0.00039 0.00000 -0.01640 -0.01734 1.99659 A16 1.78867 0.00030 0.00000 0.00444 0.00251 1.79118 A17 1.67404 -0.00541 0.00000 0.00252 0.00371 1.67774 A18 1.69657 0.00782 0.00000 0.04328 0.04377 1.74033 A19 2.04572 0.00217 0.00000 0.01970 0.01898 2.06471 A20 2.11345 -0.00335 0.00000 -0.03336 -0.03277 2.08067 A21 2.00859 -0.00028 0.00000 -0.01154 -0.01224 1.99636 A22 2.05121 0.00658 0.00000 -0.00345 -0.00484 2.04637 A23 2.05820 -0.00457 0.00000 -0.03040 -0.03030 2.02789 A24 2.02542 -0.00152 0.00000 0.02501 0.02590 2.05132 A25 1.74807 0.00559 0.00000 0.10446 0.10414 1.85221 A26 1.71385 -0.00673 0.00000 -0.04797 -0.04925 1.66460 A27 1.73308 0.00202 0.00000 -0.01589 -0.01491 1.71817 A28 2.04528 0.00059 0.00000 0.00518 0.00628 2.05156 A29 2.10459 -0.00154 0.00000 -0.02251 -0.02368 2.08092 A30 2.00077 0.00027 0.00000 -0.00700 -0.00802 1.99275 D1 1.20526 -0.00830 0.00000 -0.07370 -0.07332 1.13194 D2 -1.35727 -0.00879 0.00000 -0.07070 -0.07012 -1.42739 D3 3.10787 -0.00200 0.00000 -0.06888 -0.06900 3.03886 D4 0.54535 -0.00249 0.00000 -0.06588 -0.06581 0.47954 D5 -0.61060 -0.00281 0.00000 -0.10682 -0.10631 -0.71691 D6 3.11006 -0.00330 0.00000 -0.10383 -0.10311 3.00695 D7 0.02153 -0.00094 0.00000 -0.02831 -0.02836 -0.00683 D8 -2.06681 -0.00112 0.00000 -0.04790 -0.04683 -2.11364 D9 2.17843 -0.00016 0.00000 -0.02445 -0.02398 2.15445 D10 -2.14821 -0.00095 0.00000 -0.01557 -0.01560 -2.16380 D11 2.04664 -0.00113 0.00000 -0.03516 -0.03407 2.01257 D12 0.00870 -0.00017 0.00000 -0.01171 -0.01122 -0.00252 D13 2.10227 -0.00026 0.00000 -0.00213 -0.00282 2.09945 D14 0.01393 -0.00043 0.00000 -0.02171 -0.02129 -0.00736 D15 -2.02401 0.00052 0.00000 0.00174 0.00156 -2.02246 D16 -1.20597 0.00600 0.00000 0.04444 0.04654 -1.15943 D17 -3.07362 0.00007 0.00000 0.01045 0.01144 -3.06218 D18 0.58176 0.00359 0.00000 0.11867 0.11834 0.70010 D19 1.36654 0.00570 0.00000 0.02195 0.02359 1.39013 D20 -0.50112 -0.00023 0.00000 -0.01203 -0.01151 -0.51263 D21 -3.12892 0.00330 0.00000 0.09619 0.09539 -3.03353 D22 0.02277 -0.00259 0.00000 -0.03754 -0.03557 -0.01280 D23 2.11001 -0.00193 0.00000 -0.01492 -0.01373 2.09628 D24 -2.14376 -0.00186 0.00000 -0.01854 -0.01717 -2.16093 D25 2.16722 -0.00008 0.00000 -0.01734 -0.01633 2.15089 D26 -2.02872 0.00059 0.00000 0.00529 0.00551 -2.02321 D27 0.00069 0.00065 0.00000 0.00167 0.00207 0.00276 D28 -2.07834 -0.00084 0.00000 -0.03037 -0.03047 -2.10881 D29 0.00890 -0.00018 0.00000 -0.00774 -0.00863 0.00027 D30 2.03831 -0.00011 0.00000 -0.01137 -0.01207 2.02624 D31 1.23245 -0.00962 0.00000 -0.10548 -0.10444 1.12800 D32 -1.32951 -0.00999 0.00000 -0.09820 -0.09729 -1.42681 D33 -0.57302 -0.00418 0.00000 -0.11793 -0.11714 -0.69016 D34 -3.13498 -0.00455 0.00000 -0.11066 -0.10999 3.03821 D35 3.09072 -0.00111 0.00000 -0.06249 -0.06263 3.02810 D36 0.52876 -0.00148 0.00000 -0.05522 -0.05548 0.47329 D37 -1.23348 0.00682 0.00000 0.08170 0.08264 -1.15084 D38 0.59500 0.00237 0.00000 0.08770 0.08875 0.68375 D39 -3.10536 0.00116 0.00000 0.03898 0.04010 -3.06526 D40 1.33929 0.00610 0.00000 0.05648 0.05673 1.39601 D41 -3.11542 0.00166 0.00000 0.06248 0.06284 -3.05258 D42 -0.53260 0.00044 0.00000 0.01376 0.01419 -0.51841 Item Value Threshold Converged? Maximum Force 0.016253 0.000450 NO RMS Force 0.004446 0.000300 NO Maximum Displacement 0.207127 0.001800 NO RMS Displacement 0.063333 0.001200 NO Predicted change in Energy=-4.462470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175962 3.830078 1.411150 2 6 0 1.867917 2.509998 1.689122 3 6 0 1.938378 1.583955 0.635257 4 6 0 0.502389 2.093016 -0.631129 5 6 0 -0.077468 3.185631 -0.008056 6 6 0 0.718371 4.334708 0.149105 7 1 0 2.040932 4.580430 2.169634 8 1 0 1.107539 2.352318 2.442357 9 1 0 -0.801828 2.964315 0.774033 10 1 0 1.373866 4.600185 -0.660852 11 1 0 0.324974 5.175333 0.690428 12 1 0 3.013308 4.022855 0.762592 13 1 0 1.635099 0.566728 0.800253 14 1 0 2.763035 1.696816 -0.046579 15 1 0 1.148247 2.269378 -1.472092 16 1 0 -0.038805 1.165283 -0.674112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383753 0.000000 3 C 2.388206 1.404690 0.000000 4 C 3.160559 2.724354 1.981147 0.000000 5 C 2.739964 2.668598 2.653838 1.385014 0.000000 6 C 1.992982 2.650032 3.048181 2.383400 1.406569 7 H 1.075435 2.132490 3.368041 4.049521 3.342965 8 H 2.094920 1.081850 2.132202 3.143208 2.846607 9 H 3.165864 2.858554 3.071382 2.105855 1.088734 10 H 2.351512 3.183606 3.331099 2.654478 2.129196 11 H 2.399022 3.237603 3.937526 3.358373 2.146800 12 H 1.076540 2.111661 2.668318 3.459978 3.293590 13 H 3.363804 2.149556 1.074221 2.379378 3.231857 14 H 2.649610 2.115457 1.075963 2.368373 3.207259 15 H 3.435850 3.251015 2.352665 1.074921 2.117852 16 H 4.044087 3.320952 2.408109 1.074908 2.127659 6 7 8 9 10 6 C 0.000000 7 H 2.427361 0.000000 8 H 3.056194 2.431066 0.000000 9 H 2.139981 3.555392 2.608357 0.000000 10 H 1.075259 2.908095 3.841059 3.077111 0.000000 11 H 1.074449 2.342322 3.413367 2.482996 1.804696 12 H 2.395903 1.798937 3.040437 3.959280 2.246613 13 H 3.932181 4.260247 2.482570 3.418731 4.297888 14 H 3.343264 3.707865 3.060253 3.871460 3.276686 15 H 2.660575 4.404545 3.915539 3.054637 2.478241 16 H 3.360990 4.906672 3.526405 2.432251 3.714077 11 12 13 14 15 11 H 0.000000 12 H 2.925842 0.000000 13 H 4.792465 3.720979 0.000000 14 H 4.311310 2.475449 1.807336 0.000000 15 H 3.714679 3.398079 2.880902 2.228779 0.000000 16 H 4.251447 4.420998 2.309540 2.920039 1.806901 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 -1.568170 0.221235 0.192135 2 6 0 -1.005251 -0.867820 -0.449623 3 6 0 0.063884 -1.522286 0.184236 4 6 0 1.560771 -0.224605 0.201462 5 6 0 1.016168 0.874368 -0.441910 6 6 0 -0.059409 1.523393 0.190811 7 1 0 -2.323275 0.802456 -0.306421 8 1 0 -0.993051 -0.823051 -1.530478 9 1 0 1.014643 0.842091 -1.530165 10 1 0 -0.016829 1.629293 1.259995 11 1 0 -0.551861 2.334945 -0.312494 12 1 0 -1.712310 0.155318 1.256943 13 1 0 0.570357 -2.324270 -0.320003 14 1 0 -0.015817 -1.647378 1.249927 15 1 0 1.668380 -0.187749 1.270347 16 1 0 2.311793 -0.807370 -0.300315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6059514 4.1044236 2.5682705 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 233.1487954551 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.829627 -0.000167 0.007146 -0.558273 Ang= -67.88 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=4724817. 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) = -231.592278689 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0013 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 0.007360967 -0.000484191 0.008857125 2 6 -0.000987672 -0.010200259 -0.011544563 3 6 0.007598875 -0.001635822 0.019991506 4 6 -0.007561413 -0.002167307 -0.002784605 5 6 0.010772137 0.014906251 0.004472427 6 6 -0.021329052 -0.001772742 -0.004782162 7 1 0.000159360 -0.001428666 0.000988061 8 1 0.007897765 -0.004171721 0.001500641 9 1 0.000049429 0.006290041 -0.010820322 10 1 -0.000925385 0.000315907 -0.001093225 11 1 -0.002028127 0.000603354 -0.001746583 12 1 -0.001981368 0.000786592 -0.002142654 13 1 0.002930492 -0.000669621 0.002983029 14 1 -0.000379361 -0.001242314 -0.001036246 15 1 -0.000485892 0.000079422 -0.000837108 16 1 -0.001090754 0.000791076 -0.002005322 ------------------------------------------------------------------- Cartesian Forces: Max 0.021329052 RMS 0.006500092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017419701 RMS 0.004638851 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18556 0.00019 0.00729 0.00927 0.01592 Eigenvalues --- 0.02022 0.02179 0.02298 0.02359 0.02492 Eigenvalues --- 0.02715 0.02929 0.04016 0.04312 0.05239 Eigenvalues --- 0.05483 0.05956 0.06263 0.06497 0.06654 Eigenvalues --- 0.07212 0.08107 0.08882 0.10299 0.12949 Eigenvalues --- 0.14544 0.17361 0.28416 0.32197 0.32635 Eigenvalues --- 0.34899 0.35050 0.35231 0.35471 0.35692 Eigenvalues --- 0.35856 0.35881 0.36007 0.38502 0.40159 Eigenvalues --- 0.44576 0.801561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.59450 -0.54769 -0.23780 -0.23662 0.20904 R13 D17 D35 A1 D20 1 0.20437 0.11978 -0.10967 0.10080 0.10079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05121 0.20904 0.00103 -0.18556 2 R2 -0.58193 -0.54769 -0.00786 0.00019 3 R3 0.00405 -0.00348 0.00096 0.00729 4 R4 0.00297 -0.00414 -0.00001 0.00927 5 R5 -0.05487 -0.23662 -0.00084 0.01592 6 R6 -0.00002 0.00302 0.00023 0.02022 7 R7 0.58006 0.59450 0.00090 0.02179 8 R8 -0.00413 0.00119 0.00000 0.02298 9 R9 -0.00304 0.00402 -0.00089 0.02359 10 R10 -0.05192 -0.23780 0.00041 0.02492 11 R11 -0.00304 0.00433 0.00043 0.02715 12 R12 -0.00413 0.00109 0.00116 0.02929 13 R13 0.05539 0.20437 -0.00098 0.04016 14 R14 -0.00001 -0.00004 0.00000 0.04312 15 R15 0.00297 -0.00375 -0.00165 0.05239 16 R16 0.00405 -0.00353 -0.00004 0.05483 17 A1 0.10578 0.10080 -0.00062 0.05956 18 A2 -0.04298 -0.02565 0.00113 0.06263 19 A3 -0.02261 -0.04176 0.00210 0.06497 20 A4 0.04320 -0.00879 -0.00113 0.06654 21 A5 0.00431 0.02075 -0.00095 0.07212 22 A6 -0.02622 -0.00025 0.00344 0.08107 23 A7 -0.00360 0.00139 -0.00759 0.08882 24 A8 -0.00591 -0.00035 -0.00030 0.10299 25 A9 0.00843 -0.01200 0.01277 0.12949 26 A10 -0.11062 -0.08660 -0.01305 0.14544 27 A11 0.04511 0.03711 -0.00056 0.17361 28 A12 0.02465 0.03490 0.00089 0.28416 29 A13 -0.04047 -0.00806 0.00388 0.32197 30 A14 -0.00498 -0.01696 0.00117 0.32635 31 A15 0.02572 -0.00512 0.00010 0.34899 32 A16 -0.10584 -0.09118 0.00049 0.35050 33 A17 -0.00376 -0.00383 -0.00028 0.35231 34 A18 -0.04404 -0.01159 0.00116 0.35471 35 A19 0.01987 0.02551 0.00252 0.35692 36 A20 0.04246 0.03999 0.00082 0.35856 37 A21 0.02440 -0.00562 -0.00024 0.35881 38 A22 0.00332 0.02389 0.00056 0.36007 39 A23 0.00526 -0.00869 -0.01785 0.38502 40 A24 -0.00813 -0.01799 0.00143 0.40159 41 A25 0.11211 0.08363 0.00400 0.44576 42 A26 0.00290 0.03239 0.03237 0.80156 43 A27 0.04045 -0.00726 0.000001000.00000 44 A28 -0.02244 -0.03642 0.000001000.00000 45 A29 -0.04601 -0.02765 0.000001000.00000 46 A30 -0.02449 0.00020 0.000001000.00000 47 D1 0.05819 0.03066 0.000001000.00000 48 D2 0.05718 0.05325 0.000001000.00000 49 D3 0.16481 0.07745 0.000001000.00000 50 D4 0.16380 0.10003 0.000001000.00000 51 D5 -0.00273 -0.03971 0.000001000.00000 52 D6 -0.00374 -0.01712 0.000001000.00000 53 D7 -0.00030 0.00127 0.000001000.00000 54 D8 -0.00876 0.00432 0.000001000.00000 55 D9 0.00869 -0.00139 0.000001000.00000 56 D10 -0.00765 -0.00368 0.000001000.00000 57 D11 -0.01611 -0.00063 0.000001000.00000 58 D12 0.00134 -0.00634 0.000001000.00000 59 D13 0.00795 -0.00686 0.000001000.00000 60 D14 -0.00050 -0.00381 0.000001000.00000 61 D15 0.01694 -0.00952 0.000001000.00000 62 D16 0.06157 0.06747 0.000001000.00000 63 D17 0.16736 0.11978 0.000001000.00000 64 D18 -0.00011 0.01042 0.000001000.00000 65 D19 0.05772 0.04849 0.000001000.00000 66 D20 0.16352 0.10079 0.000001000.00000 67 D21 -0.00395 -0.00856 0.000001000.00000 68 D22 -0.00049 0.00833 0.000001000.00000 69 D23 -0.00810 0.01045 0.000001000.00000 70 D24 0.00728 0.00135 0.000001000.00000 71 D25 -0.00818 0.01459 0.000001000.00000 72 D26 -0.01579 0.01670 0.000001000.00000 73 D27 -0.00041 0.00760 0.000001000.00000 74 D28 0.00893 0.00402 0.000001000.00000 75 D29 0.00132 0.00614 0.000001000.00000 76 D30 0.01670 -0.00296 0.000001000.00000 77 D31 -0.05948 -0.05175 0.000001000.00000 78 D32 -0.05747 -0.04085 0.000001000.00000 79 D33 0.00247 -0.00074 0.000001000.00000 80 D34 0.00449 0.01016 0.000001000.00000 81 D35 -0.16583 -0.10967 0.000001000.00000 82 D36 -0.16381 -0.09878 0.000001000.00000 83 D37 -0.06020 -0.04955 0.000001000.00000 84 D38 0.00275 0.02535 0.000001000.00000 85 D39 -0.16577 -0.08478 0.000001000.00000 86 D40 -0.05763 -0.05718 0.000001000.00000 87 D41 0.00532 0.01772 0.000001000.00000 88 D42 -0.16320 -0.09241 0.000001000.00000 RFO step: Lambda0=5.730868819D-06 Lambda=-1.10221667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.07884232 RMS(Int)= 0.00391820 Iteration 2 RMS(Cart)= 0.00416173 RMS(Int)= 0.00187955 Iteration 3 RMS(Cart)= 0.00001418 RMS(Int)= 0.00187951 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00187951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 0.00599 0.00000 0.04933 0.05061 2.66552 R2 3.76619 0.01638 0.00000 -0.06588 -0.06520 3.70099 R3 2.03228 -0.00032 0.00000 0.00031 0.00031 2.03259 R4 2.03437 -0.00011 0.00000 0.00070 0.00070 2.03506 R5 2.65448 -0.01172 0.00000 -0.03359 -0.03314 2.62134 R6 2.04440 -0.00390 0.00000 -0.00278 -0.00278 2.04162 R7 3.74382 0.01742 0.00000 -0.06131 -0.06196 3.68186 R8 2.02998 0.00026 0.00000 0.00533 0.00533 2.03532 R9 2.03328 0.00024 0.00000 0.00280 0.00280 2.03607 R10 2.61730 0.00639 0.00000 0.05650 0.05565 2.67294 R11 2.03131 0.00038 0.00000 0.00565 0.00565 2.03696 R12 2.03128 -0.00005 0.00000 0.00388 0.00388 2.03516 R13 2.65803 -0.01470 0.00000 -0.05133 -0.05226 2.60577 R14 2.05741 -0.00908 0.00000 -0.00247 -0.00247 2.05494 R15 2.03195 0.00034 0.00000 0.00235 0.00235 2.03430 R16 2.03042 0.00033 0.00000 0.00519 0.00519 2.03561 A1 1.77823 0.00630 0.00000 0.14222 0.14381 1.92204 A2 2.08976 -0.00086 0.00000 -0.00901 -0.00910 2.08066 A3 2.05444 -0.00102 0.00000 -0.02859 -0.03095 2.02348 A4 1.74987 -0.00015 0.00000 -0.04967 -0.05149 1.69839 A5 1.71330 -0.00537 0.00000 -0.01955 -0.01920 1.69410 A6 1.97971 0.00118 0.00000 -0.00921 -0.01076 1.96896 A7 2.05673 0.00398 0.00000 -0.05818 -0.05893 1.99780 A8 2.02125 -0.00082 0.00000 0.04311 0.04259 2.06384 A9 2.05051 -0.00234 0.00000 -0.00667 -0.00589 2.04462 A10 1.84816 -0.00290 0.00000 0.00386 0.00489 1.85304 A11 2.08849 -0.00334 0.00000 -0.02606 -0.02690 2.06159 A12 2.03166 0.00332 0.00000 -0.00133 -0.00332 2.02834 A13 1.70809 0.00910 0.00000 0.06743 0.06717 1.77526 A14 1.69462 -0.00506 0.00000 0.03267 0.03240 1.72702 A15 1.99659 -0.00070 0.00000 -0.03481 -0.03734 1.95925 A16 1.79118 0.00493 0.00000 0.09634 0.09609 1.88727 A17 1.67774 -0.00237 0.00000 0.07297 0.07453 1.75227 A18 1.74033 0.00064 0.00000 0.02765 0.03051 1.77084 A19 2.06471 -0.00235 0.00000 -0.05827 -0.06596 1.99874 A20 2.08067 0.00036 0.00000 -0.03934 -0.04621 2.03447 A21 1.99636 0.00007 0.00000 -0.01163 -0.01870 1.97766 A22 2.04637 0.00597 0.00000 -0.01087 -0.01034 2.03603 A23 2.02789 -0.00194 0.00000 0.03694 0.03702 2.06492 A24 2.05132 -0.00295 0.00000 -0.01039 -0.01155 2.03977 A25 1.85221 -0.00349 0.00000 -0.03791 -0.03873 1.81348 A26 1.66460 -0.00284 0.00000 0.02313 0.02388 1.68848 A27 1.71817 0.00785 0.00000 0.08053 0.08048 1.79865 A28 2.05156 0.00135 0.00000 0.02419 0.02494 2.07650 A29 2.08092 -0.00187 0.00000 -0.03640 -0.03618 2.04474 A30 1.99275 -0.00028 0.00000 -0.02446 -0.02656 1.96619 D1 1.13194 -0.00228 0.00000 -0.07360 -0.07341 1.05852 D2 -1.42739 -0.00285 0.00000 -0.03532 -0.03514 -1.46253 D3 3.03886 0.00145 0.00000 -0.04183 -0.04110 2.99777 D4 0.47954 0.00088 0.00000 -0.00355 -0.00282 0.47672 D5 -0.71691 0.00065 0.00000 -0.12605 -0.12520 -0.84211 D6 3.00695 0.00008 0.00000 -0.08777 -0.08692 2.92003 D7 -0.00683 0.00150 0.00000 0.01833 0.01879 0.01197 D8 -2.11364 0.00214 0.00000 -0.00617 -0.00591 -2.11955 D9 2.15445 0.00165 0.00000 0.00000 -0.00119 2.15326 D10 -2.16380 0.00024 0.00000 -0.00418 -0.00283 -2.16663 D11 2.01257 0.00087 0.00000 -0.02867 -0.02753 1.98504 D12 -0.00252 0.00038 0.00000 -0.02250 -0.02281 -0.02533 D13 2.09945 0.00049 0.00000 0.02298 0.02409 2.12354 D14 -0.00736 0.00112 0.00000 -0.00151 -0.00062 -0.00798 D15 -2.02246 0.00063 0.00000 0.00466 0.00411 -2.01835 D16 -1.15943 0.00811 0.00000 0.11798 0.11713 -1.04230 D17 -3.06218 0.00039 0.00000 0.04371 0.04338 -3.01881 D18 0.70010 0.00176 0.00000 0.15898 0.15768 0.85778 D19 1.39013 0.00925 0.00000 0.09524 0.09578 1.48591 D20 -0.51263 0.00153 0.00000 0.02096 0.02203 -0.49060 D21 -3.03353 0.00289 0.00000 0.13624 0.13633 -2.89720 D22 -0.01280 0.00298 0.00000 0.04626 0.04369 0.03089 D23 2.09628 0.00100 0.00000 0.03332 0.03371 2.12999 D24 -2.16093 0.00062 0.00000 0.04465 0.04275 -2.11818 D25 2.15089 0.00224 0.00000 0.04841 0.04677 2.19766 D26 -2.02321 0.00026 0.00000 0.03547 0.03679 -1.98642 D27 0.00276 -0.00012 0.00000 0.04680 0.04583 0.04859 D28 -2.10881 0.00231 0.00000 0.03341 0.03222 -2.07660 D29 0.00027 0.00033 0.00000 0.02047 0.02224 0.02251 D30 2.02624 -0.00005 0.00000 0.03180 0.03128 2.05752 D31 1.12800 -0.00188 0.00000 -0.04392 -0.04643 1.08158 D32 -1.42681 -0.00266 0.00000 -0.06667 -0.06868 -1.49549 D33 -0.69016 -0.00120 0.00000 -0.16858 -0.16530 -0.85546 D34 3.03821 -0.00198 0.00000 -0.19133 -0.18756 2.85066 D35 3.02810 0.00235 0.00000 0.03738 0.03309 3.06119 D36 0.47329 0.00157 0.00000 0.01462 0.01084 0.48413 D37 -1.15084 0.00735 0.00000 0.08765 0.08753 -1.06331 D38 0.68375 0.00234 0.00000 0.10287 0.10268 0.78643 D39 -3.06526 0.00090 0.00000 0.03165 0.03213 -3.03313 D40 1.39601 0.00853 0.00000 0.12676 0.12599 1.52200 D41 -3.05258 0.00353 0.00000 0.14198 0.14114 -2.91144 D42 -0.51841 0.00208 0.00000 0.07075 0.07059 -0.44781 Item Value Threshold Converged? Maximum Force 0.017420 0.000450 NO RMS Force 0.004639 0.000300 NO Maximum Displacement 0.279016 0.001800 NO RMS Displacement 0.078547 0.001200 NO Predicted change in Energy=-7.133345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112768 3.788305 1.372727 2 6 0 1.919558 2.434841 1.719731 3 6 0 1.966489 1.554792 0.648512 4 6 0 0.548736 2.105870 -0.569020 5 6 0 -0.075849 3.253300 -0.026805 6 6 0 0.715036 4.371764 0.131134 7 1 0 1.959620 4.548386 2.118207 8 1 0 1.227074 2.205061 2.516531 9 1 0 -0.876981 3.111964 0.694799 10 1 0 1.371737 4.663509 -0.670421 11 1 0 0.277209 5.216044 0.636950 12 1 0 2.953519 3.994971 0.732291 13 1 0 1.712614 0.523478 0.827297 14 1 0 2.808063 1.658579 -0.016215 15 1 0 1.121041 2.288844 -1.463939 16 1 0 -0.048718 1.211319 -0.620667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410534 0.000000 3 C 2.352545 1.387155 0.000000 4 C 3.007851 2.688077 1.948357 0.000000 5 C 2.652351 2.775232 2.740826 1.414461 0.000000 6 C 1.958478 2.779602 3.125564 2.377424 1.378914 7 H 1.075601 2.151153 3.334915 3.895853 3.228229 8 H 2.144622 1.080381 2.111653 3.160792 3.043841 9 H 3.139367 3.054441 3.242260 2.154561 1.087428 10 H 2.342982 3.313592 3.428912 2.688704 2.120952 11 H 2.439075 3.406584 4.032192 3.346830 2.101805 12 H 1.076908 2.116157 2.633576 3.323416 3.209887 13 H 3.334173 2.119569 1.077044 2.410037 3.373428 14 H 2.635968 2.098936 1.077442 2.368591 3.295482 15 H 3.358360 3.285529 2.390829 1.077911 2.104300 16 H 3.909795 3.293718 2.406210 1.076958 2.126757 6 7 8 9 10 6 C 0.000000 7 H 2.351308 0.000000 8 H 3.262959 2.487259 0.000000 9 H 2.106972 3.483634 2.927153 0.000000 10 H 1.076504 2.852246 4.027599 3.054153 0.000000 11 H 1.077196 2.338889 3.674383 2.400553 1.792347 12 H 2.348227 1.793005 3.060703 3.931136 2.217335 13 H 4.035977 4.234069 2.432485 3.663853 4.415791 14 H 3.429847 3.691422 3.035287 4.024602 3.394204 15 H 2.654742 4.317466 3.982763 3.054467 2.516258 16 H 3.337204 4.761394 3.529473 2.455386 3.733334 11 12 13 14 15 11 H 0.000000 12 H 2.943254 0.000000 13 H 4.910885 3.687836 0.000000 14 H 4.414454 2.457671 1.788847 0.000000 15 H 3.700580 3.330506 2.952327 2.310667 0.000000 16 H 4.210184 4.311918 2.381599 2.954083 1.800140 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 -0.321866 1.462073 0.179392 2 6 0 -1.263630 0.609784 -0.434032 3 6 0 -1.429936 -0.613077 0.199333 4 6 0 0.316110 -1.477340 0.177601 5 6 0 1.236660 -0.594567 -0.433953 6 6 0 1.444080 0.615400 0.194030 7 1 0 -0.033784 2.370919 -0.318529 8 1 0 -1.337450 0.620793 -1.511832 9 1 0 1.320079 -0.606287 -1.518113 10 1 0 1.583303 0.631878 1.261367 11 1 0 2.062903 1.334437 -0.316258 12 1 0 -0.419727 1.582763 1.245032 13 1 0 -2.046641 -1.353910 -0.281151 14 1 0 -1.587261 -0.579787 1.264707 15 1 0 0.472802 -1.625902 1.233664 16 1 0 0.097274 -2.388544 -0.353113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6826733 4.0238920 2.5471154 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 232.8173222792 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= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.825470 0.000529 -0.004661 0.564426 Ang= 68.73 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=4724761. 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) = -231.590452301 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0013 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 0.015089538 -0.006495538 0.029527266 2 6 -0.011478445 0.030190247 -0.010677889 3 6 0.008045657 -0.018943710 0.000313083 4 6 -0.025620516 0.005567912 -0.006511290 5 6 0.010652060 -0.020328228 0.002267398 6 6 -0.014169218 0.015144085 -0.006386444 7 1 0.003543176 -0.001874241 0.003565803 8 1 0.005353014 0.001576105 0.000992204 9 1 0.003534538 0.000069960 -0.008204216 10 1 0.001855453 -0.003366390 0.000801756 11 1 0.002677066 0.000541700 0.001129530 12 1 -0.002955563 0.000675621 -0.003314273 13 1 0.000047445 -0.000194959 -0.000424351 14 1 -0.003677343 0.001873329 -0.004670701 15 1 0.005842962 -0.003621896 0.003267918 16 1 0.001260177 -0.000813997 -0.001675793 ------------------------------------------------------------------- Cartesian Forces: Max 0.030190247 RMS 0.009939736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018023726 RMS 0.005361685 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18491 0.00541 0.00817 0.01003 0.01588 Eigenvalues --- 0.02035 0.02218 0.02345 0.02387 0.02586 Eigenvalues --- 0.02829 0.03211 0.03936 0.04515 0.05184 Eigenvalues --- 0.05416 0.05919 0.06228 0.06447 0.06608 Eigenvalues --- 0.07164 0.08035 0.09036 0.10189 0.13467 Eigenvalues --- 0.16275 0.17784 0.28154 0.32198 0.32530 Eigenvalues --- 0.34898 0.35047 0.35228 0.35470 0.35712 Eigenvalues --- 0.35863 0.35881 0.36008 0.39964 0.40765 Eigenvalues --- 0.45046 0.792391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60394 -0.54119 -0.24531 -0.22873 0.20686 R13 D35 D17 A16 D4 1 0.20419 -0.10993 0.10898 -0.10437 0.09859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05507 0.20686 -0.00646 -0.18491 2 R2 -0.58500 -0.54119 0.00072 0.00541 3 R3 0.00398 -0.00356 -0.00069 0.00817 4 R4 0.00291 -0.00418 0.00101 0.01003 5 R5 -0.05097 -0.22873 -0.00110 0.01588 6 R6 -0.00007 0.00332 -0.00090 0.02035 7 R7 0.57869 0.60394 -0.00014 0.02218 8 R8 -0.00420 0.00067 -0.00019 0.02345 9 R9 -0.00311 0.00378 0.00162 0.02387 10 R10 -0.05562 -0.24531 0.00135 0.02586 11 R11 -0.00311 0.00376 -0.00125 0.02829 12 R12 -0.00420 0.00072 0.00680 0.03211 13 R13 0.05097 0.20419 -0.00164 0.03936 14 R14 -0.00003 -0.00080 -0.00672 0.04515 15 R15 0.00291 -0.00396 -0.00190 0.05184 16 R16 0.00399 -0.00399 0.00234 0.05416 17 A1 0.11418 0.09014 0.00175 0.05919 18 A2 -0.05019 -0.02713 -0.00099 0.06228 19 A3 -0.02984 -0.04500 -0.00103 0.06447 20 A4 0.03924 -0.00464 0.00379 0.06608 21 A5 0.00321 0.02316 -0.00070 0.07164 22 A6 -0.02780 -0.00106 0.00205 0.08035 23 A7 0.00196 0.01174 0.00368 0.09036 24 A8 -0.00737 -0.00515 -0.00101 0.10189 25 A9 0.00518 -0.01388 -0.00511 0.13467 26 A10 -0.10411 -0.07932 0.00927 0.16275 27 A11 0.05192 0.04359 0.02239 0.17784 28 A12 0.02827 0.03814 0.00221 0.28154 29 A13 -0.04509 -0.01960 0.00380 0.32198 30 A14 -0.00633 -0.02206 0.00164 0.32530 31 A15 0.03092 0.00329 -0.00020 0.34898 32 A16 -0.11131 -0.10437 0.00001 0.35047 33 A17 -0.00626 -0.01489 -0.00013 0.35228 34 A18 -0.04355 -0.01616 -0.00121 0.35470 35 A19 0.03391 0.04431 0.00164 0.35712 36 A20 0.05480 0.05340 -0.00096 0.35863 37 A21 0.03360 0.00368 -0.00119 0.35881 38 A22 -0.00300 0.02213 -0.00081 0.36008 39 A23 0.00714 -0.01192 -0.01011 0.39964 40 A24 -0.00590 -0.01576 -0.01910 0.40765 41 A25 0.10685 0.07685 0.02213 0.45046 42 A26 0.00214 0.03022 0.02714 0.79239 43 A27 0.04626 -0.00798 0.000001000.00000 44 A28 -0.02355 -0.03830 0.000001000.00000 45 A29 -0.05010 -0.02636 0.000001000.00000 46 A30 -0.02819 -0.00057 0.000001000.00000 47 D1 0.05819 0.03826 0.000001000.00000 48 D2 0.05656 0.05433 0.000001000.00000 49 D3 0.16314 0.08251 0.000001000.00000 50 D4 0.16151 0.09859 0.000001000.00000 51 D5 -0.00229 -0.02324 0.000001000.00000 52 D6 -0.00392 -0.00716 0.000001000.00000 53 D7 -0.00051 -0.00131 0.000001000.00000 54 D8 -0.00759 0.00598 0.000001000.00000 55 D9 0.01037 -0.00093 0.000001000.00000 56 D10 -0.01118 -0.00492 0.000001000.00000 57 D11 -0.01825 0.00237 0.000001000.00000 58 D12 -0.00029 -0.00454 0.000001000.00000 59 D13 0.00914 -0.00748 0.000001000.00000 60 D14 0.00207 -0.00019 0.000001000.00000 61 D15 0.02003 -0.00710 0.000001000.00000 62 D16 0.06132 0.05206 0.000001000.00000 63 D17 0.16326 0.10898 0.000001000.00000 64 D18 0.00258 -0.00569 0.000001000.00000 65 D19 0.05826 0.03929 0.000001000.00000 66 D20 0.16021 0.09620 0.000001000.00000 67 D21 -0.00047 -0.01847 0.000001000.00000 68 D22 -0.00005 0.00481 0.000001000.00000 69 D23 -0.00981 0.00539 0.000001000.00000 70 D24 0.01064 -0.00039 0.000001000.00000 71 D25 -0.00993 0.00910 0.000001000.00000 72 D26 -0.01968 0.00968 0.000001000.00000 73 D27 0.00077 0.00390 0.000001000.00000 74 D28 0.00861 0.00058 0.000001000.00000 75 D29 -0.00114 0.00116 0.000001000.00000 76 D30 0.01930 -0.00462 0.000001000.00000 77 D31 -0.06366 -0.04857 0.000001000.00000 78 D32 -0.05853 -0.03369 0.000001000.00000 79 D33 -0.00549 0.01037 0.000001000.00000 80 D34 -0.00037 0.02525 0.000001000.00000 81 D35 -0.16340 -0.10993 0.000001000.00000 82 D36 -0.15828 -0.09505 0.000001000.00000 83 D37 -0.05672 -0.05397 0.000001000.00000 84 D38 0.00520 0.01657 0.000001000.00000 85 D39 -0.15968 -0.08222 0.000001000.00000 86 D40 -0.05750 -0.06760 0.000001000.00000 87 D41 0.00442 0.00294 0.000001000.00000 88 D42 -0.16046 -0.09585 0.000001000.00000 RFO step: Lambda0=2.257510872D-04 Lambda=-9.50686765D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04373332 RMS(Int)= 0.00160405 Iteration 2 RMS(Cart)= 0.00139673 RMS(Int)= 0.00088905 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00088904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66552 -0.01299 0.00000 -0.02780 -0.02743 2.63810 R2 3.70099 0.01380 0.00000 0.02161 0.02193 3.72291 R3 2.03259 0.00064 0.00000 0.00030 0.00030 2.03289 R4 2.03506 -0.00021 0.00000 -0.00057 -0.00057 2.03449 R5 2.62134 0.01802 0.00000 0.01813 0.01868 2.64002 R6 2.04162 -0.00303 0.00000 0.01464 0.01464 2.05627 R7 3.68186 0.00398 0.00000 0.01535 0.01502 3.69688 R8 2.03532 0.00011 0.00000 -0.00246 -0.00246 2.03285 R9 2.03607 0.00019 0.00000 -0.00126 -0.00126 2.03482 R10 2.67294 -0.00823 0.00000 -0.03225 -0.03297 2.63998 R11 2.03696 -0.00023 0.00000 -0.00222 -0.00222 2.03474 R12 2.03516 0.00006 0.00000 -0.00182 -0.00182 2.03334 R13 2.60577 0.01254 0.00000 0.03316 0.03298 2.63875 R14 2.05494 -0.00806 0.00000 -0.01294 -0.01294 2.04200 R15 2.03430 -0.00038 0.00000 0.00046 0.00046 2.03476 R16 2.03561 -0.00013 0.00000 -0.00312 -0.00312 2.03249 A1 1.92204 -0.01098 0.00000 -0.07305 -0.07192 1.85011 A2 2.08066 -0.00161 0.00000 -0.01631 -0.01465 2.06601 A3 2.02348 0.00424 0.00000 0.01966 0.01809 2.04157 A4 1.69839 0.01166 0.00000 0.08471 0.08376 1.78214 A5 1.69410 -0.00333 0.00000 -0.01048 -0.01051 1.68359 A6 1.96896 -0.00057 0.00000 -0.00125 -0.00151 1.96745 A7 1.99780 0.01630 0.00000 0.06405 0.06364 2.06144 A8 2.06384 -0.00616 0.00000 -0.00855 -0.00994 2.05390 A9 2.04462 -0.00622 0.00000 -0.01321 -0.01417 2.03046 A10 1.85304 0.00026 0.00000 -0.00598 -0.00465 1.84839 A11 2.06159 0.00222 0.00000 0.01450 0.01365 2.07524 A12 2.02834 0.00007 0.00000 0.02948 0.02853 2.05687 A13 1.77526 -0.00108 0.00000 -0.02750 -0.02767 1.74759 A14 1.72702 -0.00324 0.00000 -0.04440 -0.04476 1.68227 A15 1.95925 0.00037 0.00000 0.00897 0.00743 1.96668 A16 1.88727 -0.00704 0.00000 -0.04696 -0.04666 1.84060 A17 1.75227 -0.00676 0.00000 -0.04441 -0.04297 1.70931 A18 1.77084 0.00598 0.00000 -0.03777 -0.03681 1.73403 A19 1.99874 0.00693 0.00000 0.06167 0.05914 2.05789 A20 2.03447 0.00013 0.00000 0.03550 0.03265 2.06711 A21 1.97766 -0.00134 0.00000 -0.00258 -0.00629 1.97136 A22 2.03603 0.01445 0.00000 0.03250 0.03252 2.06855 A23 2.06492 -0.00674 0.00000 -0.02189 -0.02192 2.04300 A24 2.03977 -0.00565 0.00000 -0.00815 -0.00814 2.03163 A25 1.81348 0.00162 0.00000 0.01513 0.01548 1.82895 A26 1.68848 -0.00157 0.00000 0.05450 0.05504 1.74352 A27 1.79865 -0.00275 0.00000 -0.05450 -0.05421 1.74445 A28 2.07650 -0.00258 0.00000 -0.04010 -0.04053 2.03597 A29 2.04474 0.00325 0.00000 0.02299 0.02265 2.06739 A30 1.96619 0.00084 0.00000 0.00613 0.00696 1.97315 D1 1.05852 -0.00480 0.00000 0.00674 0.00746 1.06598 D2 -1.46253 -0.00893 0.00000 -0.05488 -0.05488 -1.51741 D3 2.99777 0.00121 0.00000 0.05259 0.05374 3.05150 D4 0.47672 -0.00292 0.00000 -0.00903 -0.00860 0.46812 D5 -0.84211 0.00401 0.00000 0.05559 0.05624 -0.78586 D6 2.92003 -0.00011 0.00000 -0.00603 -0.00609 2.91394 D7 0.01197 -0.00241 0.00000 0.01080 0.01068 0.02264 D8 -2.11955 0.00045 0.00000 0.02933 0.02802 -2.09153 D9 2.15326 0.00072 0.00000 0.01894 0.01848 2.17174 D10 -2.16663 -0.00230 0.00000 0.01408 0.01542 -2.15121 D11 1.98504 0.00056 0.00000 0.03262 0.03276 2.01780 D12 -0.02533 0.00083 0.00000 0.02222 0.02322 -0.00212 D13 2.12354 -0.00331 0.00000 0.00104 0.00204 2.12557 D14 -0.00798 -0.00046 0.00000 0.01957 0.01938 0.01140 D15 -2.01835 -0.00019 0.00000 0.00918 0.00984 -2.00851 D16 -1.04230 -0.00280 0.00000 -0.04532 -0.04511 -1.08740 D17 -3.01881 -0.00284 0.00000 -0.01440 -0.01433 -3.03314 D18 0.85778 -0.00653 0.00000 -0.08882 -0.08916 0.76862 D19 1.48591 0.00118 0.00000 0.01691 0.01747 1.50338 D20 -0.49060 0.00114 0.00000 0.04783 0.04825 -0.44235 D21 -2.89720 -0.00255 0.00000 -0.02659 -0.02658 -2.92378 D22 0.03089 -0.00318 0.00000 -0.01225 -0.01226 0.01863 D23 2.12999 -0.00150 0.00000 0.01670 0.01670 2.14669 D24 -2.11818 -0.00324 0.00000 -0.01178 -0.01189 -2.13007 D25 2.19766 -0.00107 0.00000 -0.01199 -0.01213 2.18553 D26 -1.98642 0.00061 0.00000 0.01696 0.01683 -1.96959 D27 0.04859 -0.00114 0.00000 -0.01153 -0.01176 0.03683 D28 -2.07660 -0.00196 0.00000 -0.02341 -0.02323 -2.09982 D29 0.02251 -0.00027 0.00000 0.00554 0.00574 0.02824 D30 2.05752 -0.00202 0.00000 -0.02295 -0.02286 2.03466 D31 1.08158 -0.00506 0.00000 0.00663 0.00606 1.08764 D32 -1.49549 -0.00702 0.00000 0.00456 0.00422 -1.49127 D33 -0.85546 0.00386 0.00000 0.05716 0.05861 -0.79685 D34 2.85066 0.00190 0.00000 0.05509 0.05677 2.90742 D35 3.06119 -0.00231 0.00000 -0.05273 -0.05423 3.00696 D36 0.48413 -0.00427 0.00000 -0.05479 -0.05608 0.42805 D37 -1.06331 -0.00103 0.00000 -0.04072 -0.04039 -1.10370 D38 0.78643 -0.00295 0.00000 0.01867 0.01847 0.80490 D39 -3.03313 -0.00031 0.00000 0.00483 0.00497 -3.02816 D40 1.52200 0.00042 0.00000 -0.04346 -0.04320 1.47880 D41 -2.91144 -0.00150 0.00000 0.01593 0.01566 -2.89578 D42 -0.44781 0.00114 0.00000 0.00209 0.00216 -0.44566 Item Value Threshold Converged? Maximum Force 0.018024 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.153688 0.001800 NO RMS Displacement 0.043867 0.001200 NO Predicted change in Energy=-5.039790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131589 3.825940 1.408454 2 6 0 1.894515 2.479807 1.692349 3 6 0 1.947898 1.565293 0.637585 4 6 0 0.528201 2.092010 -0.601029 5 6 0 -0.057798 3.226810 -0.034914 6 6 0 0.728343 4.368072 0.136364 7 1 0 2.008905 4.544548 2.199535 8 1 0 1.200818 2.247666 2.497905 9 1 0 -0.835741 3.064850 0.697359 10 1 0 1.340007 4.663112 -0.699221 11 1 0 0.309069 5.204151 0.667385 12 1 0 2.968117 4.050158 0.768902 13 1 0 1.668879 0.542757 0.821394 14 1 0 2.759005 1.654513 -0.064980 15 1 0 1.137991 2.224239 -1.478543 16 1 0 -0.037880 1.177104 -0.617433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396021 0.000000 3 C 2.395518 1.397037 0.000000 4 C 3.100869 2.697551 1.956307 0.000000 5 C 2.689922 2.711637 2.689928 1.397015 0.000000 6 C 1.970081 2.710459 3.097436 2.400888 1.396364 7 H 1.075759 2.129197 3.364428 4.006318 3.316694 8 H 2.131710 1.088130 2.117677 3.174907 2.992994 9 H 3.144831 2.964216 3.162419 2.119567 1.080579 10 H 2.402031 3.285408 3.428274 2.698006 2.111427 11 H 2.402130 3.314550 3.990982 3.367835 2.130186 12 H 1.076607 2.114564 2.689358 3.415296 3.237312 13 H 3.367199 2.135798 1.075740 2.392617 3.304363 14 H 2.698102 2.125243 1.076778 2.335645 3.226050 15 H 3.447815 3.269892 2.359694 1.076736 2.125823 16 H 3.978334 3.281201 2.380982 1.075997 2.130966 6 7 8 9 10 6 C 0.000000 7 H 2.434678 0.000000 8 H 3.208774 2.453099 0.000000 9 H 2.111744 3.540911 2.838543 0.000000 10 H 1.076747 2.977292 4.009410 3.039532 0.000000 11 H 1.075547 2.381597 3.589822 2.426540 1.795318 12 H 2.348992 1.791989 3.059703 3.930050 2.276365 13 H 3.998363 4.246083 2.436490 3.556607 4.404287 14 H 3.395222 3.747397 3.057476 3.936040 3.386367 15 H 2.715098 4.435153 3.977013 3.055617 2.568317 16 H 3.367133 4.843998 3.519348 2.434922 3.749334 11 12 13 14 15 11 H 0.000000 12 H 2.900439 0.000000 13 H 4.858126 3.740673 0.000000 14 H 4.374754 2.545232 1.791657 0.000000 15 H 3.764570 3.425544 2.898091 2.224957 0.000000 16 H 4.241254 4.383193 2.320700 2.890621 1.794623 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 -0.899816 1.262673 0.179240 2 6 0 -1.359998 0.087795 -0.418059 3 6 0 -1.052516 -1.127901 0.197774 4 6 0 0.898948 -1.263152 0.172607 5 6 0 1.346044 -0.085751 -0.431946 6 6 0 1.065878 1.131851 0.191581 7 1 0 -1.060771 2.194192 -0.334203 8 1 0 -1.444387 0.071710 -1.502792 9 1 0 1.390413 -0.073760 -1.511546 10 1 0 1.248229 1.184980 1.251444 11 1 0 1.315909 2.041530 -0.324915 12 1 0 -1.022223 1.348837 1.245389 13 1 0 -1.312148 -2.044322 -0.302206 14 1 0 -1.163275 -1.192392 1.266897 15 1 0 1.053830 -1.375897 1.232163 16 1 0 1.003184 -2.187965 -0.367416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510510 4.1288455 2.5414922 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 232.6865122186 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= 7.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979674 -0.001072 -0.001843 -0.200584 Ang= -23.14 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=4724705. 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) = -231.594986547 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0014 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 0.012078176 -0.005817127 0.012837352 2 6 -0.004928141 -0.000697581 -0.005032359 3 6 0.010081954 -0.005416444 0.011650795 4 6 -0.016908766 0.002827048 -0.006766169 5 6 0.007436812 -0.000206045 0.001233373 6 6 -0.017826676 0.003286273 -0.008416267 7 1 -0.001214992 -0.000002309 0.000020993 8 1 0.008250382 0.002195738 -0.003267125 9 1 -0.000271706 0.000229807 -0.004273643 10 1 0.005833839 -0.001605396 0.003399771 11 1 -0.001550655 0.000245322 -0.001040438 12 1 -0.001652805 0.000270462 -0.002646944 13 1 0.001089502 0.000112098 0.002313198 14 1 -0.000770496 0.002147509 -0.000413040 15 1 0.002758390 0.000819129 0.002348360 16 1 -0.002404819 0.001611515 -0.001947856 ------------------------------------------------------------------- Cartesian Forces: Max 0.017826676 RMS 0.005881059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015927165 RMS 0.003125833 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18747 0.00730 0.00875 0.01458 0.01630 Eigenvalues --- 0.01988 0.02221 0.02277 0.02428 0.02618 Eigenvalues --- 0.02842 0.03685 0.04056 0.05140 0.05357 Eigenvalues --- 0.05461 0.05938 0.06237 0.06482 0.06754 Eigenvalues --- 0.07319 0.08001 0.09211 0.10503 0.13514 Eigenvalues --- 0.16298 0.19502 0.28366 0.32386 0.32566 Eigenvalues --- 0.34899 0.35049 0.35229 0.35480 0.35712 Eigenvalues --- 0.35863 0.35888 0.36008 0.39973 0.40870 Eigenvalues --- 0.45084 0.792861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60782 -0.53072 -0.24487 -0.23323 0.20473 R1 D35 D17 D20 D36 1 0.20327 -0.11748 0.11027 0.10809 -0.10760 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05371 0.20327 0.00270 -0.18747 2 R2 -0.58292 -0.53072 0.00145 0.00730 3 R3 0.00409 -0.00343 0.00124 0.00875 4 R4 0.00300 -0.00396 0.00234 0.01458 5 R5 -0.05340 -0.23323 -0.00032 0.01630 6 R6 0.00000 0.00130 -0.00162 0.01988 7 R7 0.58261 0.60782 -0.00171 0.02221 8 R8 -0.00410 0.00047 0.00133 0.02277 9 R9 -0.00301 0.00337 0.00090 0.02428 10 R10 -0.05248 -0.24487 0.00023 0.02618 11 R11 -0.00301 0.00326 -0.00038 0.02842 12 R12 -0.00410 0.00047 -0.00115 0.03685 13 R13 0.05214 0.20473 -0.00312 0.04056 14 R14 0.00000 -0.00123 -0.00029 0.05140 15 R15 0.00300 -0.00355 0.00158 0.05357 16 R16 0.00409 -0.00397 -0.00009 0.05461 17 A1 0.10953 0.08548 -0.00110 0.05938 18 A2 -0.05236 -0.03267 -0.00020 0.06237 19 A3 -0.02539 -0.03892 -0.00123 0.06482 20 A4 0.04387 0.00776 -0.00010 0.06754 21 A5 0.00285 0.01542 -0.00147 0.07319 22 A6 -0.02830 -0.00169 0.00209 0.08001 23 A7 -0.00076 0.01484 0.00215 0.09211 24 A8 -0.00515 -0.00288 -0.00037 0.10503 25 A9 0.00582 -0.01257 -0.00104 0.13514 26 A10 -0.10938 -0.08564 0.00206 0.16298 27 A11 0.04918 0.04186 -0.00496 0.19502 28 A12 0.02400 0.03925 -0.00083 0.28366 29 A13 -0.04388 -0.01726 -0.00246 0.32386 30 A14 -0.00126 -0.02493 0.00238 0.32566 31 A15 0.02640 -0.00039 0.00016 0.34899 32 A16 -0.10844 -0.10075 -0.00003 0.35049 33 A17 -0.00248 -0.01939 -0.00018 0.35229 34 A18 -0.04409 -0.01885 0.00068 0.35480 35 A19 0.02701 0.04421 -0.00006 0.35712 36 A20 0.04590 0.04771 0.00016 0.35863 37 A21 0.02726 -0.00348 0.00045 0.35888 38 A22 0.00070 0.02603 -0.00034 0.36008 39 A23 0.00600 -0.01270 -0.00004 0.39973 40 A24 -0.00674 -0.01584 0.00095 0.40870 41 A25 0.10871 0.08245 0.00125 0.45084 42 A26 0.00331 0.03569 0.02760 0.79286 43 A27 0.04461 -0.01403 0.000001000.00000 44 A28 -0.02876 -0.04523 0.000001000.00000 45 A29 -0.04747 -0.02417 0.000001000.00000 46 A30 -0.02946 0.00000 0.000001000.00000 47 D1 0.05703 0.03321 0.000001000.00000 48 D2 0.05534 0.03837 0.000001000.00000 49 D3 0.16204 0.08624 0.000001000.00000 50 D4 0.16035 0.09140 0.000001000.00000 51 D5 -0.00218 -0.02043 0.000001000.00000 52 D6 -0.00388 -0.01527 0.000001000.00000 53 D7 0.00208 0.00530 0.000001000.00000 54 D8 -0.00725 0.01016 0.000001000.00000 55 D9 0.01042 0.00411 0.000001000.00000 56 D10 -0.01033 -0.00057 0.000001000.00000 57 D11 -0.01966 0.00429 0.000001000.00000 58 D12 -0.00199 -0.00176 0.000001000.00000 59 D13 0.00862 -0.00500 0.000001000.00000 60 D14 -0.00072 -0.00015 0.000001000.00000 61 D15 0.01696 -0.00620 0.000001000.00000 62 D16 0.05682 0.05008 0.000001000.00000 63 D17 0.16338 0.11027 0.000001000.00000 64 D18 -0.00323 -0.01686 0.000001000.00000 65 D19 0.05506 0.04790 0.000001000.00000 66 D20 0.16161 0.10809 0.000001000.00000 67 D21 -0.00499 -0.01904 0.000001000.00000 68 D22 -0.00023 0.00594 0.000001000.00000 69 D23 -0.00828 0.01225 0.000001000.00000 70 D24 0.00928 -0.00049 0.000001000.00000 71 D25 -0.01046 0.00963 0.000001000.00000 72 D26 -0.01852 0.01594 0.000001000.00000 73 D27 -0.00095 0.00320 0.000001000.00000 74 D28 0.00762 -0.00046 0.000001000.00000 75 D29 -0.00044 0.00585 0.000001000.00000 76 D30 0.01713 -0.00689 0.000001000.00000 77 D31 -0.05887 -0.04938 0.000001000.00000 78 D32 -0.05666 -0.03950 0.000001000.00000 79 D33 0.00178 0.01902 0.000001000.00000 80 D34 0.00399 0.02890 0.000001000.00000 81 D35 -0.16433 -0.11748 0.000001000.00000 82 D36 -0.16211 -0.10760 0.000001000.00000 83 D37 -0.05764 -0.05457 0.000001000.00000 84 D38 0.00114 0.01943 0.000001000.00000 85 D39 -0.16327 -0.08126 0.000001000.00000 86 D40 -0.05583 -0.06351 0.000001000.00000 87 D41 0.00296 0.01049 0.000001000.00000 88 D42 -0.16146 -0.09021 0.000001000.00000 RFO step: Lambda0=3.892456434D-05 Lambda=-2.65091310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02411300 RMS(Int)= 0.00065621 Iteration 2 RMS(Cart)= 0.00060082 RMS(Int)= 0.00035294 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00035294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63810 -0.00296 0.00000 -0.00583 -0.00589 2.63221 R2 3.72291 0.01241 0.00000 0.06930 0.06930 3.79221 R3 2.03289 0.00015 0.00000 -0.00010 -0.00010 2.03279 R4 2.03449 0.00034 0.00000 -0.00044 -0.00044 2.03405 R5 2.64002 -0.00396 0.00000 -0.00921 -0.00908 2.63094 R6 2.05627 -0.00815 0.00000 -0.00802 -0.00802 2.04825 R7 3.69688 0.01593 0.00000 0.05076 0.05075 3.74763 R8 2.03285 0.00001 0.00000 -0.00199 -0.00199 2.03087 R9 2.03482 -0.00013 0.00000 -0.00178 -0.00178 2.03303 R10 2.63998 -0.00386 0.00000 0.00137 0.00123 2.64121 R11 2.03474 -0.00025 0.00000 -0.00433 -0.00433 2.03040 R12 2.03334 -0.00008 0.00000 -0.00143 -0.00143 2.03191 R13 2.63875 -0.00306 0.00000 -0.01550 -0.01543 2.62331 R14 2.04200 -0.00273 0.00000 0.00857 0.00857 2.05057 R15 2.03476 0.00024 0.00000 -0.00050 -0.00050 2.03425 R16 2.03249 0.00028 0.00000 0.00005 0.00005 2.03254 A1 1.85011 0.00027 0.00000 -0.01478 -0.01526 1.83486 A2 2.06601 -0.00031 0.00000 0.00544 0.00510 2.07110 A3 2.04157 0.00094 0.00000 0.01836 0.01792 2.05949 A4 1.78214 0.00113 0.00000 -0.01811 -0.01799 1.76416 A5 1.68359 -0.00364 0.00000 -0.02024 -0.01984 1.66375 A6 1.96745 0.00079 0.00000 0.01159 0.01098 1.97843 A7 2.06144 0.00349 0.00000 -0.00416 -0.00458 2.05686 A8 2.05390 -0.00268 0.00000 0.00789 0.00755 2.06144 A9 2.03046 -0.00013 0.00000 0.01756 0.01745 2.04791 A10 1.84839 -0.00015 0.00000 -0.02373 -0.02394 1.82445 A11 2.07524 -0.00091 0.00000 0.01298 0.01252 2.08776 A12 2.05687 -0.00051 0.00000 -0.00106 -0.00135 2.05552 A13 1.74759 0.00329 0.00000 -0.01265 -0.01232 1.73527 A14 1.68227 -0.00237 0.00000 -0.00721 -0.00739 1.67488 A15 1.96668 0.00098 0.00000 0.01616 0.01592 1.98260 A16 1.84060 0.00083 0.00000 0.00203 0.00172 1.84232 A17 1.70931 -0.00479 0.00000 -0.06632 -0.06585 1.64346 A18 1.73403 0.00452 0.00000 -0.00538 -0.00515 1.72889 A19 2.05789 0.00035 0.00000 0.03169 0.03088 2.08877 A20 2.06711 -0.00148 0.00000 0.00146 0.00119 2.06830 A21 1.97136 0.00077 0.00000 0.00933 0.00808 1.97944 A22 2.06855 0.00282 0.00000 -0.01531 -0.01565 2.05290 A23 2.04300 -0.00184 0.00000 0.01285 0.01289 2.05589 A24 2.03163 -0.00028 0.00000 0.01147 0.01161 2.04324 A25 1.82895 0.00159 0.00000 -0.01291 -0.01303 1.81592 A26 1.74352 -0.00731 0.00000 -0.04022 -0.03999 1.70353 A27 1.74445 0.00302 0.00000 -0.02448 -0.02412 1.72033 A28 2.03597 0.00210 0.00000 0.02605 0.02523 2.06121 A29 2.06739 -0.00112 0.00000 0.01428 0.01347 2.08086 A30 1.97315 0.00064 0.00000 0.00998 0.00850 1.98165 D1 1.06598 -0.00228 0.00000 0.02517 0.02515 1.09113 D2 -1.51741 -0.00348 0.00000 -0.01976 -0.01967 -1.53707 D3 3.05150 -0.00083 0.00000 -0.00529 -0.00552 3.04598 D4 0.46812 -0.00203 0.00000 -0.05022 -0.05034 0.41778 D5 -0.78586 0.00153 0.00000 0.05048 0.05076 -0.73510 D6 2.91394 0.00033 0.00000 0.00555 0.00594 2.91988 D7 0.02264 -0.00021 0.00000 0.02877 0.02894 0.05159 D8 -2.09153 -0.00007 0.00000 0.02155 0.02171 -2.06982 D9 2.17174 0.00046 0.00000 0.02906 0.02900 2.20074 D10 -2.15121 -0.00054 0.00000 0.03834 0.03846 -2.11275 D11 2.01780 -0.00040 0.00000 0.03112 0.03123 2.04903 D12 -0.00212 0.00012 0.00000 0.03863 0.03852 0.03640 D13 2.12557 -0.00057 0.00000 0.03613 0.03624 2.16182 D14 0.01140 -0.00043 0.00000 0.02891 0.02901 0.04041 D15 -2.00851 0.00010 0.00000 0.03642 0.03629 -1.97222 D16 -1.08740 0.00284 0.00000 -0.04883 -0.04866 -1.13607 D17 -3.03314 -0.00071 0.00000 -0.02298 -0.02273 -3.05586 D18 0.76862 -0.00038 0.00000 -0.07313 -0.07312 0.69550 D19 1.50338 0.00320 0.00000 -0.00743 -0.00725 1.49613 D20 -0.44235 -0.00036 0.00000 0.01842 0.01869 -0.42367 D21 -2.92378 -0.00002 0.00000 -0.03173 -0.03171 -2.95549 D22 0.01863 -0.00017 0.00000 0.02702 0.02695 0.04557 D23 2.14669 -0.00149 0.00000 0.03490 0.03486 2.18155 D24 -2.13007 -0.00083 0.00000 0.02700 0.02724 -2.10283 D25 2.18553 0.00028 0.00000 0.02592 0.02594 2.21147 D26 -1.96959 -0.00104 0.00000 0.03380 0.03385 -1.93574 D27 0.03683 -0.00038 0.00000 0.02590 0.02623 0.06306 D28 -2.09982 0.00138 0.00000 0.03830 0.03818 -2.06165 D29 0.02824 0.00006 0.00000 0.04618 0.04609 0.07433 D30 2.03466 0.00072 0.00000 0.03828 0.03847 2.07313 D31 1.08764 -0.00384 0.00000 0.01370 0.01344 1.10108 D32 -1.49127 -0.00500 0.00000 -0.00656 -0.00671 -1.49798 D33 -0.79685 0.00132 0.00000 0.07880 0.07922 -0.71763 D34 2.90742 0.00015 0.00000 0.05854 0.05907 2.96649 D35 3.00696 0.00159 0.00000 0.00912 0.00881 3.01577 D36 0.42805 0.00043 0.00000 -0.01114 -0.01134 0.41671 D37 -1.10370 0.00374 0.00000 -0.03404 -0.03369 -1.13739 D38 0.80490 -0.00314 0.00000 -0.07882 -0.07914 0.72576 D39 -3.02816 -0.00052 0.00000 -0.00197 -0.00144 -3.02961 D40 1.47880 0.00439 0.00000 -0.01340 -0.01319 1.46561 D41 -2.89578 -0.00249 0.00000 -0.05817 -0.05864 -2.95442 D42 -0.44566 0.00012 0.00000 0.01867 0.01905 -0.42660 Item Value Threshold Converged? Maximum Force 0.015927 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.088489 0.001800 NO RMS Displacement 0.024174 0.001200 NO Predicted change in Energy=-1.408594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136311 3.814223 1.419435 2 6 0 1.880592 2.471818 1.689141 3 6 0 1.967238 1.568357 0.633409 4 6 0 0.506120 2.099890 -0.597660 5 6 0 -0.075034 3.233369 -0.022374 6 6 0 0.717404 4.365250 0.111717 7 1 0 1.986496 4.535650 2.203174 8 1 0 1.192627 2.234302 2.492324 9 1 0 -0.850030 3.082161 0.721930 10 1 0 1.369332 4.627271 -0.703846 11 1 0 0.331244 5.216644 0.643570 12 1 0 2.964479 4.051128 0.773997 13 1 0 1.698931 0.539732 0.791196 14 1 0 2.765032 1.701339 -0.075998 15 1 0 1.155183 2.207820 -1.447068 16 1 0 -0.054009 1.182077 -0.601835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392906 0.000000 3 C 2.385443 1.392235 0.000000 4 C 3.108880 2.693875 1.983161 0.000000 5 C 2.703008 2.708084 2.715362 1.397666 0.000000 6 C 2.006752 2.725135 3.107549 2.383215 1.388198 7 H 1.075708 2.129518 3.356987 3.996138 3.301349 8 H 2.130207 1.083887 2.121101 3.168180 2.988111 9 H 3.152882 2.960458 3.199443 2.131975 1.085113 10 H 2.399506 3.260944 3.391563 2.672838 2.119802 11 H 2.413921 3.320808 3.998322 3.359373 2.131178 12 H 1.076372 2.122857 2.679255 3.425245 3.246779 13 H 3.362779 2.138285 1.074688 2.405372 3.326339 14 H 2.663812 2.119337 1.075834 2.352373 3.227378 15 H 3.429283 3.229817 2.323087 1.074442 2.143581 16 H 3.976333 3.264151 2.400100 1.075241 2.131670 6 7 8 9 10 6 C 0.000000 7 H 2.452310 0.000000 8 H 3.230181 2.451538 0.000000 9 H 2.115545 3.514626 2.832951 0.000000 10 H 1.076480 2.973223 3.996627 3.057086 0.000000 11 H 1.075574 2.374021 3.613064 2.440813 1.800144 12 H 2.363606 1.798266 3.064794 3.935999 2.249546 13 H 4.007453 4.247792 2.453925 3.600826 4.364833 14 H 3.365181 3.719417 3.058233 3.951207 3.302007 15 H 2.697400 4.408417 3.939659 3.080569 2.540075 16 H 3.352138 4.824748 3.497870 2.448739 3.729030 11 12 13 14 15 11 H 0.000000 12 H 2.882596 0.000000 13 H 4.875025 3.732534 0.000000 14 H 4.335720 2.506747 1.799425 0.000000 15 H 3.755352 3.406533 2.843942 2.174390 0.000000 16 H 4.239951 4.385845 2.329365 2.914298 1.796862 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 -0.830475 1.317411 0.168251 2 6 0 -1.342435 0.170532 -0.434038 3 6 0 -1.141552 -1.047292 0.210064 4 6 0 0.822921 -1.315347 0.166263 5 6 0 1.344344 -0.168450 -0.438895 6 6 0 1.157093 1.043901 0.210900 7 1 0 -0.899227 2.252093 -0.359754 8 1 0 -1.424631 0.154446 -1.514685 9 1 0 1.392380 -0.145548 -1.522703 10 1 0 1.281691 1.070783 1.279806 11 1 0 1.454615 1.953880 -0.279282 12 1 0 -0.940059 1.420341 1.234072 13 1 0 -1.454127 -1.958272 -0.266767 14 1 0 -1.233414 -1.068724 1.281755 15 1 0 0.908209 -1.441189 1.229896 16 1 0 0.855194 -2.242334 -0.377608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740385 4.0748727 2.5391918 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 232.5035829149 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.000118 0.002742 0.033708 Ang= 3.88 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=4724719. 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) = -231.596553011 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0014 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 0.008036091 -0.005030990 0.014373326 2 6 0.002053015 0.003411343 -0.005856722 3 6 0.004178961 -0.005465145 0.009756184 4 6 -0.014860580 -0.002135773 -0.000207892 5 6 0.009511995 -0.002598634 -0.003285980 6 6 -0.013993892 0.007448455 -0.002298262 7 1 0.000038963 -0.000260088 0.000068010 8 1 0.006218098 0.001321964 -0.002176428 9 1 0.001918640 0.000643695 -0.007824708 10 1 0.002292400 -0.001979814 0.001979474 11 1 -0.001838907 0.000285120 -0.001973712 12 1 -0.001404993 -0.000699776 -0.001450701 13 1 0.001823496 -0.000462047 0.002388636 14 1 -0.000076874 0.000698308 0.000212246 15 1 -0.001599937 0.003783707 -0.001085082 16 1 -0.002296476 0.001039674 -0.002618387 ------------------------------------------------------------------- Cartesian Forces: Max 0.014860580 RMS 0.005114974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014931087 RMS 0.003241191 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18805 -0.00505 0.00864 0.01434 0.01551 Eigenvalues --- 0.01962 0.02196 0.02410 0.02556 0.02685 Eigenvalues --- 0.02908 0.03824 0.04660 0.05219 0.05417 Eigenvalues --- 0.05613 0.05977 0.06254 0.06585 0.06743 Eigenvalues --- 0.07584 0.07978 0.09421 0.10622 0.13637 Eigenvalues --- 0.16371 0.19553 0.28436 0.32395 0.32604 Eigenvalues --- 0.34900 0.35050 0.35231 0.35484 0.35713 Eigenvalues --- 0.35863 0.35890 0.36008 0.39971 0.40888 Eigenvalues --- 0.45067 0.776921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61264 -0.51820 -0.24608 -0.23418 0.20324 R1 D35 D20 D36 D17 1 0.20193 -0.12100 0.11994 -0.11728 0.10878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05364 0.20193 0.00248 -0.18805 2 R2 -0.58423 -0.51820 -0.00630 -0.00505 3 R3 0.00399 -0.00346 0.00035 0.00864 4 R4 0.00291 -0.00424 0.00052 0.01434 5 R5 -0.05311 -0.23418 0.00079 0.01551 6 R6 -0.00005 0.00113 -0.00070 0.01962 7 R7 0.57899 0.61264 0.00051 0.02196 8 R8 -0.00420 0.00027 0.00018 0.02410 9 R9 -0.00311 0.00306 0.00011 0.02556 10 R10 -0.05353 -0.24608 -0.00004 0.02685 11 R11 -0.00312 0.00279 -0.00033 0.02908 12 R12 -0.00419 0.00044 0.00003 0.03824 13 R13 0.05245 0.20324 -0.00168 0.04660 14 R14 -0.00004 -0.00170 0.00167 0.05219 15 R15 0.00291 -0.00368 0.00005 0.05417 16 R16 0.00399 -0.00408 0.00031 0.05613 17 A1 0.11052 0.08538 -0.00022 0.05977 18 A2 -0.04812 -0.03129 -0.00078 0.06254 19 A3 -0.02301 -0.03428 -0.00195 0.06585 20 A4 0.04235 0.00868 -0.00039 0.06743 21 A5 0.00225 0.00946 -0.00144 0.07584 22 A6 -0.02586 0.00114 0.00080 0.07978 23 A7 -0.00206 0.01592 0.00125 0.09421 24 A8 -0.00596 0.00017 0.00024 0.10622 25 A9 0.00731 -0.01054 -0.00194 0.13637 26 A10 -0.10765 -0.08927 -0.00048 0.16371 27 A11 0.04578 0.04155 0.00092 0.19553 28 A12 0.02131 0.03834 -0.00144 0.28436 29 A13 -0.04287 -0.01666 0.00165 0.32395 30 A14 -0.00334 -0.02859 0.00041 0.32604 31 A15 0.02475 -0.00112 -0.00013 0.34900 32 A16 -0.10750 -0.10050 -0.00003 0.35050 33 A17 -0.00243 -0.02629 -0.00011 0.35231 34 A18 -0.04291 -0.01891 -0.00026 0.35484 35 A19 0.02157 0.04441 0.00016 0.35713 36 A20 0.04361 0.04605 -0.00028 0.35863 37 A21 0.02316 -0.00787 -0.00090 0.35890 38 A22 0.00105 0.02788 -0.00019 0.36008 39 A23 0.00579 -0.01053 0.00038 0.39971 40 A24 -0.00766 -0.01660 -0.00145 0.40888 41 A25 0.11003 0.07996 0.00594 0.45067 42 A26 0.00124 0.03586 0.02853 0.77692 43 A27 0.04302 -0.02029 0.000001000.00000 44 A28 -0.02332 -0.03991 0.000001000.00000 45 A29 -0.04389 -0.01993 0.000001000.00000 46 A30 -0.02548 0.00305 0.000001000.00000 47 D1 0.05713 0.03427 0.000001000.00000 48 D2 0.05639 0.02613 0.000001000.00000 49 D3 0.16263 0.08875 0.000001000.00000 50 D4 0.16190 0.08061 0.000001000.00000 51 D5 -0.00450 -0.01577 0.000001000.00000 52 D6 -0.00523 -0.02391 0.000001000.00000 53 D7 0.00314 0.01409 0.000001000.00000 54 D8 -0.00636 0.01877 0.000001000.00000 55 D9 0.01030 0.01182 0.000001000.00000 56 D10 -0.00877 0.00933 0.000001000.00000 57 D11 -0.01827 0.01401 0.000001000.00000 58 D12 -0.00161 0.00706 0.000001000.00000 59 D13 0.00924 0.00399 0.000001000.00000 60 D14 -0.00027 0.00868 0.000001000.00000 61 D15 0.01640 0.00172 0.000001000.00000 62 D16 0.06012 0.04562 0.000001000.00000 63 D17 0.16678 0.10878 0.000001000.00000 64 D18 -0.00130 -0.02790 0.000001000.00000 65 D19 0.05696 0.05679 0.000001000.00000 66 D20 0.16362 0.11994 0.000001000.00000 67 D21 -0.00447 -0.01674 0.000001000.00000 68 D22 -0.00173 0.01256 0.000001000.00000 69 D23 -0.00779 0.02382 0.000001000.00000 70 D24 0.00887 0.00740 0.000001000.00000 71 D25 -0.01010 0.01760 0.000001000.00000 72 D26 -0.01617 0.02886 0.000001000.00000 73 D27 0.00049 0.01244 0.000001000.00000 74 D28 0.00637 0.00658 0.000001000.00000 75 D29 0.00031 0.01784 0.000001000.00000 76 D30 0.01697 0.00142 0.000001000.00000 77 D31 -0.06301 -0.05215 0.000001000.00000 78 D32 -0.05906 -0.04843 0.000001000.00000 79 D33 0.00144 0.02717 0.000001000.00000 80 D34 0.00539 0.03089 0.000001000.00000 81 D35 -0.16753 -0.12100 0.000001000.00000 82 D36 -0.16358 -0.11728 0.000001000.00000 83 D37 -0.05614 -0.06080 0.000001000.00000 84 D38 0.00516 0.01635 0.000001000.00000 85 D39 -0.16339 -0.08066 0.000001000.00000 86 D40 -0.05589 -0.06274 0.000001000.00000 87 D41 0.00541 0.01441 0.000001000.00000 88 D42 -0.16315 -0.08260 0.000001000.00000 RFO step: Lambda0=3.259340539D-05 Lambda=-9.80341091D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.08197512 RMS(Int)= 0.00357590 Iteration 2 RMS(Cart)= 0.00427148 RMS(Int)= 0.00099542 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00099540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 -0.00364 0.00000 -0.03062 -0.03118 2.60103 R2 3.79221 0.01292 0.00000 0.18917 0.18895 3.98116 R3 2.03279 -0.00013 0.00000 -0.00206 -0.00206 2.03073 R4 2.03405 -0.00037 0.00000 -0.00648 -0.00648 2.02757 R5 2.63094 -0.00111 0.00000 0.01094 0.01057 2.64151 R6 2.04825 -0.00585 0.00000 -0.01047 -0.01047 2.03778 R7 3.74763 0.01493 0.00000 0.11685 0.11706 3.86469 R8 2.03087 0.00034 0.00000 -0.00338 -0.00338 2.02749 R9 2.03303 -0.00011 0.00000 -0.00372 -0.00372 2.02931 R10 2.64121 -0.00516 0.00000 -0.02232 -0.02180 2.61941 R11 2.03040 0.00027 0.00000 -0.00006 -0.00006 2.03034 R12 2.03191 0.00032 0.00000 0.00089 0.00089 2.03280 R13 2.62331 -0.00015 0.00000 -0.01025 -0.00980 2.61351 R14 2.05057 -0.00683 0.00000 -0.01960 -0.01960 2.03096 R15 2.03425 -0.00059 0.00000 -0.00261 -0.00261 2.03164 R16 2.03254 -0.00009 0.00000 -0.00482 -0.00482 2.02772 A1 1.83486 -0.00051 0.00000 -0.02397 -0.02523 1.80963 A2 2.07110 -0.00047 0.00000 0.00685 0.00576 2.07687 A3 2.05949 0.00054 0.00000 0.02788 0.02697 2.08646 A4 1.76416 0.00255 0.00000 -0.00970 -0.00841 1.75575 A5 1.66375 -0.00304 0.00000 -0.04747 -0.04718 1.61657 A6 1.97843 0.00053 0.00000 0.01474 0.01344 1.99186 A7 2.05686 0.00673 0.00000 0.00958 0.00759 2.06445 A8 2.06144 -0.00369 0.00000 0.03376 0.03146 2.09290 A9 2.04791 -0.00256 0.00000 0.01342 0.01037 2.05828 A10 1.82445 0.00046 0.00000 0.00548 0.00362 1.82807 A11 2.08776 -0.00076 0.00000 0.03504 0.03456 2.12232 A12 2.05552 -0.00084 0.00000 -0.01497 -0.01458 2.04094 A13 1.73527 0.00332 0.00000 -0.04812 -0.04706 1.68821 A14 1.67488 -0.00184 0.00000 -0.01567 -0.01513 1.65975 A15 1.98260 0.00046 0.00000 0.01263 0.01149 1.99409 A16 1.84232 -0.00134 0.00000 -0.06105 -0.06166 1.78066 A17 1.64346 -0.00019 0.00000 0.09353 0.09377 1.73723 A18 1.72889 0.00532 0.00000 0.01360 0.01246 1.74135 A19 2.08877 -0.00220 0.00000 -0.03125 -0.03021 2.05855 A20 2.06830 -0.00047 0.00000 -0.00556 -0.00533 2.06297 A21 1.97944 0.00068 0.00000 0.01531 0.01319 1.99263 A22 2.05290 0.00798 0.00000 0.05533 0.05215 2.10505 A23 2.05589 -0.00419 0.00000 0.01211 0.01109 2.06698 A24 2.04324 -0.00282 0.00000 -0.01750 -0.01874 2.02450 A25 1.81592 0.00018 0.00000 -0.05702 -0.05678 1.75914 A26 1.70353 -0.00397 0.00000 0.03437 0.03388 1.73740 A27 1.72033 0.00349 0.00000 -0.03803 -0.03729 1.68304 A28 2.06121 -0.00016 0.00000 -0.01052 -0.01101 2.05020 A29 2.08086 -0.00015 0.00000 0.03016 0.02845 2.10931 A30 1.98165 0.00045 0.00000 0.01782 0.01781 1.99946 D1 1.09113 -0.00358 0.00000 -0.03657 -0.03763 1.05350 D2 -1.53707 -0.00381 0.00000 -0.15540 -0.15672 -1.69379 D3 3.04598 -0.00099 0.00000 -0.06193 -0.06269 2.98330 D4 0.41778 -0.00122 0.00000 -0.18076 -0.18177 0.23601 D5 -0.73510 0.00018 0.00000 0.02394 0.02446 -0.71064 D6 2.91988 -0.00005 0.00000 -0.09489 -0.09463 2.82525 D7 0.05159 -0.00107 0.00000 0.09010 0.08813 0.13972 D8 -2.06982 0.00054 0.00000 0.10621 0.10565 -1.96417 D9 2.20074 0.00022 0.00000 0.08819 0.08841 2.28914 D10 -2.11275 -0.00151 0.00000 0.09693 0.09557 -2.01718 D11 2.04903 0.00011 0.00000 0.11304 0.11309 2.16212 D12 0.03640 -0.00022 0.00000 0.09502 0.09585 0.13225 D13 2.16182 -0.00177 0.00000 0.09586 0.09462 2.25643 D14 0.04041 -0.00015 0.00000 0.11197 0.11214 0.15254 D15 -1.97222 -0.00048 0.00000 0.09395 0.09490 -1.87732 D16 -1.13607 0.00302 0.00000 -0.08563 -0.08525 -1.22132 D17 -3.05586 -0.00108 0.00000 -0.04635 -0.04522 -3.10109 D18 0.69550 0.00075 0.00000 -0.10721 -0.10702 0.58848 D19 1.49613 0.00289 0.00000 0.03830 0.03771 1.53385 D20 -0.42367 -0.00121 0.00000 0.07758 0.07774 -0.34592 D21 -2.95549 0.00062 0.00000 0.01671 0.01595 -2.93954 D22 0.04557 0.00017 0.00000 0.11042 0.11179 0.15736 D23 2.18155 -0.00261 0.00000 0.09607 0.09539 2.27695 D24 -2.10283 -0.00114 0.00000 0.13331 0.13440 -1.96843 D25 2.21147 0.00092 0.00000 0.13053 0.13126 2.34273 D26 -1.93574 -0.00185 0.00000 0.11617 0.11487 -1.82087 D27 0.06306 -0.00038 0.00000 0.15342 0.15388 0.21694 D28 -2.06165 0.00161 0.00000 0.13061 0.13181 -1.92983 D29 0.07433 -0.00117 0.00000 0.11626 0.11542 0.18975 D30 2.07313 0.00030 0.00000 0.15351 0.15442 2.22756 D31 1.10108 -0.00406 0.00000 0.01175 0.01302 1.11410 D32 -1.49798 -0.00503 0.00000 -0.07712 -0.07707 -1.57505 D33 -0.71763 -0.00200 0.00000 -0.04954 -0.04873 -0.76636 D34 2.96649 -0.00297 0.00000 -0.13842 -0.13881 2.82768 D35 3.01577 0.00139 0.00000 -0.01542 -0.01451 3.00126 D36 0.41671 0.00042 0.00000 -0.10430 -0.10459 0.31212 D37 -1.13739 0.00313 0.00000 -0.11941 -0.11910 -1.25649 D38 0.72576 -0.00162 0.00000 -0.11837 -0.11790 0.60787 D39 -3.02961 -0.00122 0.00000 -0.04780 -0.04694 -3.07654 D40 1.46561 0.00364 0.00000 -0.02217 -0.02248 1.44314 D41 -2.95442 -0.00112 0.00000 -0.02113 -0.02127 -2.97569 D42 -0.42660 -0.00071 0.00000 0.04944 0.04969 -0.37692 Item Value Threshold Converged? Maximum Force 0.014931 0.000450 NO RMS Force 0.003241 0.000300 NO Maximum Displacement 0.312899 0.001800 NO RMS Displacement 0.082724 0.001200 NO Predicted change in Energy=-6.334790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138790 3.802873 1.510315 2 6 0 1.874887 2.467562 1.714745 3 6 0 2.005304 1.593272 0.631910 4 6 0 0.453418 2.070135 -0.611755 5 6 0 -0.038967 3.227192 -0.028544 6 6 0 0.740022 4.367906 0.039760 7 1 0 1.902490 4.505611 2.288214 8 1 0 1.247000 2.163193 2.536907 9 1 0 -0.808860 3.137261 0.715931 10 1 0 1.409884 4.560691 -0.778749 11 1 0 0.385547 5.247066 0.542554 12 1 0 2.972053 4.089867 0.898339 13 1 0 1.777632 0.548698 0.722163 14 1 0 2.773639 1.817008 -0.084184 15 1 0 0.989604 2.162105 -1.538252 16 1 0 -0.130526 1.170587 -0.528242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376406 0.000000 3 C 2.381544 1.397828 0.000000 4 C 3.216527 2.755200 2.045105 0.000000 5 C 2.728025 2.697950 2.699063 1.386131 0.000000 6 C 2.106738 2.775753 3.106473 2.405487 1.383011 7 H 1.074619 2.117374 3.351960 4.054772 3.281917 8 H 2.130195 1.078347 2.128110 3.248463 3.060612 9 H 3.124536 2.940854 3.210993 2.120106 1.074739 10 H 2.519010 3.288607 3.339171 2.673122 2.107178 11 H 2.469031 3.364196 3.997726 3.380818 2.141555 12 H 1.072943 2.121831 2.690460 3.564158 3.266429 13 H 3.367681 2.162572 1.072900 2.418192 3.322337 14 H 2.624714 2.113557 1.073865 2.392871 3.146819 15 H 3.647809 3.385118 2.462686 1.074408 2.114613 16 H 4.029198 3.276403 2.467060 1.075709 2.118420 6 7 8 9 10 6 C 0.000000 7 H 2.534925 0.000000 8 H 3.369500 2.445084 0.000000 9 H 2.090629 3.419924 2.913987 0.000000 10 H 1.075099 3.106761 4.094888 3.030354 0.000000 11 H 1.073023 2.428622 3.772243 2.430627 1.807269 12 H 2.407576 1.802376 3.061500 3.903336 2.339802 13 H 4.016050 4.257378 2.486255 3.659322 4.299310 14 H 3.264665 3.689954 3.052965 3.900967 3.141663 15 H 2.723595 4.578999 4.083281 3.044132 2.550822 16 H 3.362042 4.815388 3.503995 2.424027 3.732080 11 12 13 14 15 11 H 0.000000 12 H 2.855820 0.000000 13 H 4.903552 3.741331 0.000000 14 H 4.226238 2.484071 1.803007 0.000000 15 H 3.769831 3.685559 2.886789 2.327270 0.000000 16 H 4.246247 4.492585 2.364598 3.008192 1.804971 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 -1.343121 0.882601 0.131573 2 6 0 -1.320352 -0.379096 -0.418059 3 6 0 -0.644862 -1.389963 0.271713 4 6 0 1.333854 -0.900428 0.105902 5 6 0 1.271962 0.367771 -0.450158 6 6 0 0.692412 1.413809 0.244569 7 1 0 -1.728124 1.698357 -0.452482 8 1 0 -1.475139 -0.507019 -1.477544 9 1 0 1.274239 0.457524 -1.521140 10 1 0 0.814082 1.427473 1.312673 11 1 0 0.588928 2.382616 -0.204965 12 1 0 -1.482373 0.996484 1.189329 13 1 0 -0.562317 -2.383215 -0.125467 14 1 0 -0.664917 -1.344097 1.344411 15 1 0 1.625017 -0.984601 1.136673 16 1 0 1.671252 -1.711677 -0.514733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686614 3.9290114 2.4820768 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 231.0476726921 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 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979301 0.001417 -0.010317 -0.202140 Ang= 23.36 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=4724633. 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) = -231.597678924 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0014 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 0.004087136 -0.001240922 0.012711384 2 6 0.008811548 -0.008174122 -0.006530789 3 6 -0.004886161 -0.000978710 -0.000428018 4 6 -0.002985652 -0.004908916 0.003657421 5 6 0.001176871 0.019792035 -0.000768311 6 6 -0.016799370 -0.002652059 -0.007961731 7 1 0.001279482 0.000408334 0.000469828 8 1 0.000230725 0.002953902 -0.002038127 9 1 -0.001806336 -0.002616343 -0.000342113 10 1 0.006091536 -0.000370112 0.003642252 11 1 -0.002850104 -0.000077730 -0.000800413 12 1 -0.001719792 -0.000089158 -0.004470255 13 1 0.003419051 -0.001029775 0.005303757 14 1 0.001003691 -0.000563967 -0.001707391 15 1 0.006207411 -0.001558813 0.002113291 16 1 -0.001260035 0.001106354 -0.002850786 ------------------------------------------------------------------- Cartesian Forces: Max 0.019792035 RMS 0.005388217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010488779 RMS 0.003311299 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18775 0.00203 0.00860 0.01502 0.01639 Eigenvalues --- 0.02109 0.02339 0.02457 0.02591 0.02709 Eigenvalues --- 0.02929 0.03830 0.04763 0.05377 0.05494 Eigenvalues --- 0.05788 0.06139 0.06398 0.06767 0.06970 Eigenvalues --- 0.07962 0.08042 0.09629 0.11209 0.13937 Eigenvalues --- 0.16582 0.19968 0.28599 0.32414 0.32764 Eigenvalues --- 0.34901 0.35054 0.35234 0.35491 0.35714 Eigenvalues --- 0.35867 0.35898 0.36018 0.39944 0.41350 Eigenvalues --- 0.45163 0.785801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59950 -0.53072 -0.24156 -0.23706 0.20445 R1 D35 D17 D20 D36 1 0.20382 -0.11854 0.11508 0.11441 -0.10829 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.20382 -0.00774 -0.18775 2 R2 -0.58802 -0.53072 0.00366 0.00203 3 R3 0.00372 -0.00326 -0.00031 0.00860 4 R4 0.00260 -0.00357 0.00049 0.01502 5 R5 -0.05496 -0.23706 -0.00066 0.01639 6 R6 -0.00027 0.00186 0.00116 0.02109 7 R7 0.57313 0.59950 -0.00215 0.02339 8 R8 -0.00450 0.00069 -0.00058 0.02457 9 R9 -0.00340 0.00357 -0.00120 0.02591 10 R10 -0.05317 -0.24156 0.00116 0.02709 11 R11 -0.00338 0.00295 -0.00084 0.02929 12 R12 -0.00444 0.00026 0.00030 0.03830 13 R13 0.05194 0.20445 -0.00313 0.04763 14 R14 -0.00034 0.00023 -0.00235 0.05377 15 R15 0.00265 -0.00339 -0.00140 0.05494 16 R16 0.00369 -0.00363 -0.00333 0.05788 17 A1 0.11263 0.08693 0.00328 0.06139 18 A2 -0.04275 -0.02804 0.00438 0.06398 19 A3 -0.01787 -0.03319 0.00183 0.06767 20 A4 0.04174 0.00963 -0.00552 0.06970 21 A5 -0.00190 0.01167 0.00852 0.07962 22 A6 -0.02200 0.00282 -0.00348 0.08042 23 A7 -0.01151 0.00813 0.00233 0.09629 24 A8 -0.00213 -0.00054 0.00053 0.11209 25 A9 0.01195 -0.00779 0.00676 0.13937 26 A10 -0.10658 -0.09437 -0.00556 0.16582 27 A11 0.04469 0.03686 -0.00648 0.19968 28 A12 0.01610 0.03631 0.00104 0.28599 29 A13 -0.04187 -0.00751 0.00024 0.32414 30 A14 -0.00454 -0.02703 0.00678 0.32764 31 A15 0.02178 -0.00523 -0.00007 0.34901 32 A16 -0.10351 -0.09345 0.00098 0.35054 33 A17 -0.00697 -0.03808 -0.00036 0.35234 34 A18 -0.04476 -0.01974 0.00081 0.35491 35 A19 0.02805 0.05253 -0.00056 0.35714 36 A20 0.03919 0.04401 0.00105 0.35867 37 A21 0.02751 -0.00516 0.00132 0.35898 38 A22 0.00903 0.03177 0.00183 0.36018 39 A23 0.00304 -0.01474 -0.00216 0.39944 40 A24 -0.01347 -0.01910 0.01203 0.41350 41 A25 0.11267 0.08860 0.00117 0.45163 42 A26 0.00024 0.03128 0.01934 0.78580 43 A27 0.04011 -0.01917 0.000001000.00000 44 A28 -0.02021 -0.03598 0.000001000.00000 45 A29 -0.03786 -0.02132 0.000001000.00000 46 A30 -0.02374 0.00417 0.000001000.00000 47 D1 0.05041 0.03734 0.000001000.00000 48 D2 0.05247 0.03961 0.000001000.00000 49 D3 0.15894 0.09550 0.000001000.00000 50 D4 0.16099 0.09778 0.000001000.00000 51 D5 -0.01131 -0.01915 0.000001000.00000 52 D6 -0.00925 -0.01688 0.000001000.00000 53 D7 0.01009 0.01034 0.000001000.00000 54 D8 -0.00316 0.01131 0.000001000.00000 55 D9 0.01161 0.00512 0.000001000.00000 56 D10 -0.00380 0.00358 0.000001000.00000 57 D11 -0.01705 0.00456 0.000001000.00000 58 D12 -0.00228 -0.00163 0.000001000.00000 59 D13 0.01345 -0.00331 0.000001000.00000 60 D14 0.00020 -0.00233 0.000001000.00000 61 D15 0.01497 -0.00852 0.000001000.00000 62 D16 0.06253 0.05413 0.000001000.00000 63 D17 0.17218 0.11508 0.000001000.00000 64 D18 0.00091 -0.01910 0.000001000.00000 65 D19 0.05745 0.05346 0.000001000.00000 66 D20 0.16710 0.11441 0.000001000.00000 67 D21 -0.00417 -0.01976 0.000001000.00000 68 D22 -0.00357 0.00101 0.000001000.00000 69 D23 -0.00978 0.01341 0.000001000.00000 70 D24 0.00490 -0.00801 0.000001000.00000 71 D25 -0.00721 0.00683 0.000001000.00000 72 D26 -0.01341 0.01923 0.000001000.00000 73 D27 0.00127 -0.00219 0.000001000.00000 74 D28 0.00775 -0.00431 0.000001000.00000 75 D29 0.00154 0.00809 0.000001000.00000 76 D30 0.01622 -0.01333 0.000001000.00000 77 D31 -0.06913 -0.05315 0.000001000.00000 78 D32 -0.06222 -0.04290 0.000001000.00000 79 D33 -0.00710 0.03024 0.000001000.00000 80 D34 -0.00019 0.04049 0.000001000.00000 81 D35 -0.17292 -0.11854 0.000001000.00000 82 D36 -0.16601 -0.10829 0.000001000.00000 83 D37 -0.05125 -0.05119 0.000001000.00000 84 D38 0.00951 0.02619 0.000001000.00000 85 D39 -0.16174 -0.07936 0.000001000.00000 86 D40 -0.05410 -0.06054 0.000001000.00000 87 D41 0.00667 0.01684 0.000001000.00000 88 D42 -0.16459 -0.08871 0.000001000.00000 RFO step: Lambda0=3.183508532D-04 Lambda=-6.10177624D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06981142 RMS(Int)= 0.00301741 Iteration 2 RMS(Cart)= 0.00312969 RMS(Int)= 0.00067369 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00067367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60103 0.00202 0.00000 0.02090 0.02118 2.62221 R2 3.98116 0.01049 0.00000 -0.04145 -0.04120 3.93995 R3 2.03073 0.00033 0.00000 -0.00006 -0.00006 2.03068 R4 2.02757 0.00119 0.00000 0.00237 0.00237 2.02993 R5 2.64151 -0.00422 0.00000 -0.03085 -0.03099 2.61052 R6 2.03778 -0.00252 0.00000 0.00195 0.00195 2.03973 R7 3.86469 0.00248 0.00000 0.00078 0.00061 3.86530 R8 2.02749 0.00072 0.00000 0.00351 0.00351 2.03100 R9 2.02931 0.00174 0.00000 0.00718 0.00718 2.03649 R10 2.61941 0.00851 0.00000 0.01914 0.01911 2.63852 R11 2.03034 0.00114 0.00000 0.00056 0.00056 2.03090 R12 2.03280 -0.00046 0.00000 -0.00100 -0.00100 2.03180 R13 2.61351 -0.00891 0.00000 -0.01090 -0.01114 2.60237 R14 2.03096 0.00128 0.00000 0.01670 0.01670 2.04766 R15 2.03164 0.00096 0.00000 0.00058 0.00058 2.03223 R16 2.02772 0.00050 0.00000 0.00036 0.00036 2.02807 A1 1.80963 0.00109 0.00000 0.00425 0.00357 1.81320 A2 2.07687 0.00070 0.00000 -0.02202 -0.02268 2.05418 A3 2.08646 -0.00054 0.00000 0.01543 0.01513 2.10159 A4 1.75575 0.00105 0.00000 0.05715 0.05773 1.81348 A5 1.61657 -0.00373 0.00000 -0.06916 -0.06859 1.54798 A6 1.99186 0.00058 0.00000 0.01093 0.01204 2.00390 A7 2.06445 0.00584 0.00000 0.04160 0.04104 2.10548 A8 2.09290 -0.00546 0.00000 -0.02375 -0.02434 2.06856 A9 2.05828 -0.00065 0.00000 0.00022 -0.00005 2.05823 A10 1.82807 -0.00129 0.00000 -0.04819 -0.04916 1.77891 A11 2.12232 -0.00279 0.00000 -0.01982 -0.01876 2.10356 A12 2.04094 0.00100 0.00000 -0.00212 -0.00243 2.03850 A13 1.68821 0.00687 0.00000 0.07196 0.07241 1.76062 A14 1.65975 -0.00253 0.00000 0.00334 0.00299 1.66274 A15 1.99409 0.00020 0.00000 0.00963 0.00867 2.00276 A16 1.78066 0.00541 0.00000 0.05796 0.05694 1.83761 A17 1.73723 -0.00829 0.00000 -0.12918 -0.12908 1.60814 A18 1.74135 0.00225 0.00000 0.01555 0.01639 1.75774 A19 2.05855 0.00185 0.00000 0.04891 0.05051 2.10906 A20 2.06297 -0.00200 0.00000 -0.01670 -0.01780 2.04517 A21 1.99263 0.00038 0.00000 -0.00128 -0.00280 1.98983 A22 2.10505 0.00227 0.00000 -0.00912 -0.01027 2.09477 A23 2.06698 -0.00467 0.00000 -0.02221 -0.02156 2.04542 A24 2.02450 0.00202 0.00000 0.03526 0.03557 2.06007 A25 1.75914 0.00054 0.00000 0.01888 0.01716 1.77630 A26 1.73740 -0.00887 0.00000 -0.10487 -0.10378 1.63362 A27 1.68304 0.00565 0.00000 0.05322 0.05357 1.73661 A28 2.05020 0.00348 0.00000 0.01547 0.01479 2.06499 A29 2.10931 -0.00257 0.00000 -0.00414 -0.00496 2.10435 A30 1.99946 0.00030 0.00000 0.00360 0.00476 2.00422 D1 1.05350 -0.00215 0.00000 -0.02670 -0.02694 1.02656 D2 -1.69379 -0.00130 0.00000 -0.07735 -0.07698 -1.77077 D3 2.98330 0.00022 0.00000 0.03650 0.03583 3.01912 D4 0.23601 0.00107 0.00000 -0.01415 -0.01421 0.22179 D5 -0.71064 0.00186 0.00000 0.04839 0.04824 -0.66240 D6 2.82525 0.00271 0.00000 -0.00227 -0.00180 2.82345 D7 0.13972 0.00184 0.00000 0.08617 0.08556 0.22527 D8 -1.96417 0.00081 0.00000 0.09752 0.09668 -1.86749 D9 2.28914 0.00098 0.00000 0.10275 0.10329 2.39243 D10 -2.01718 0.00022 0.00000 0.08493 0.08396 -1.93322 D11 2.16212 -0.00081 0.00000 0.09628 0.09509 2.25720 D12 0.13225 -0.00064 0.00000 0.10151 0.10169 0.23394 D13 2.25643 0.00033 0.00000 0.08158 0.08176 2.33819 D14 0.15254 -0.00070 0.00000 0.09293 0.09289 0.24543 D15 -1.87732 -0.00053 0.00000 0.09816 0.09949 -1.77783 D16 -1.22132 0.00543 0.00000 -0.01770 -0.01735 -1.23866 D17 -3.10109 -0.00100 0.00000 -0.06424 -0.06423 3.11787 D18 0.58848 0.00206 0.00000 -0.04285 -0.04295 0.54553 D19 1.53385 0.00347 0.00000 0.02623 0.02680 1.56065 D20 -0.34592 -0.00296 0.00000 -0.02031 -0.02008 -0.36600 D21 -2.93954 0.00010 0.00000 0.00108 0.00120 -2.93835 D22 0.15736 -0.00047 0.00000 0.06684 0.06797 0.22533 D23 2.27695 0.00036 0.00000 0.09278 0.09204 2.36898 D24 -1.96843 -0.00093 0.00000 0.05985 0.06007 -1.90836 D25 2.34273 -0.00115 0.00000 0.05858 0.05891 2.40164 D26 -1.82087 -0.00032 0.00000 0.08453 0.08298 -1.73789 D27 0.21694 -0.00160 0.00000 0.05159 0.05101 0.26795 D28 -1.92983 -0.00032 0.00000 0.08006 0.08120 -1.84864 D29 0.18975 0.00051 0.00000 0.10600 0.10527 0.29502 D30 2.22756 -0.00078 0.00000 0.07307 0.07330 2.30086 D31 1.11410 -0.00396 0.00000 -0.09425 -0.09504 1.01906 D32 -1.57505 -0.00351 0.00000 -0.11287 -0.11319 -1.68823 D33 -0.76636 0.00187 0.00000 0.00509 0.00481 -0.76155 D34 2.82768 0.00232 0.00000 -0.01352 -0.01334 2.81434 D35 3.00126 0.00137 0.00000 -0.04548 -0.04642 2.95485 D36 0.31212 0.00183 0.00000 -0.06409 -0.06457 0.24755 D37 -1.25649 0.00805 0.00000 0.03859 0.03844 -1.21804 D38 0.60787 -0.00086 0.00000 -0.06851 -0.06888 0.53899 D39 -3.07654 0.00172 0.00000 -0.03723 -0.03692 -3.11346 D40 1.44314 0.00595 0.00000 0.04289 0.04254 1.48568 D41 -2.97569 -0.00297 0.00000 -0.06421 -0.06478 -3.04047 D42 -0.37692 -0.00039 0.00000 -0.03293 -0.03282 -0.40974 Item Value Threshold Converged? Maximum Force 0.010489 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.202511 0.001800 NO RMS Displacement 0.069887 0.001200 NO Predicted change in Energy=-3.702058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.106800 3.805797 1.517084 2 6 0 1.882749 2.444404 1.665025 3 6 0 2.031428 1.585942 0.592981 4 6 0 0.421151 2.077512 -0.568547 5 6 0 -0.065413 3.273103 -0.036277 6 6 0 0.753342 4.377901 0.037963 7 1 0 1.867213 4.444520 2.347368 8 1 0 1.294611 2.107179 2.504926 9 1 0 -0.892797 3.204684 0.660064 10 1 0 1.517048 4.497977 -0.709591 11 1 0 0.396558 5.293718 0.468969 12 1 0 2.903848 4.160785 0.890511 13 1 0 1.878625 0.529082 0.714665 14 1 0 2.770535 1.852988 -0.144427 15 1 0 1.015266 2.074582 -1.464097 16 1 0 -0.189048 1.200853 -0.445504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387615 0.000000 3 C 2.405703 1.381428 0.000000 4 C 3.190335 2.694387 2.045429 0.000000 5 C 2.723087 2.715973 2.763914 1.396242 0.000000 6 C 2.084934 2.767906 3.120351 2.402081 1.377117 7 H 1.074589 2.113362 3.358022 4.024472 3.284665 8 H 2.126214 1.079380 2.114267 3.195316 3.109141 9 H 3.177011 3.048217 3.343041 2.122843 1.083576 10 H 2.405203 3.160649 3.231289 2.660739 2.111363 11 H 2.497474 3.428979 4.054107 3.379500 2.133443 12 H 1.074195 2.142074 2.734861 3.554245 3.234723 13 H 3.381243 2.138144 1.074760 2.483646 3.445700 14 H 2.648513 2.100488 1.077666 2.397893 3.173488 15 H 3.616074 3.268134 2.345831 1.074705 2.154759 16 H 3.988534 3.208285 2.481382 1.075181 2.115885 6 7 8 9 10 6 C 0.000000 7 H 2.564858 0.000000 8 H 3.396330 2.411610 0.000000 9 H 2.114999 3.464367 3.064765 0.000000 10 H 1.075408 3.077413 4.012295 3.058744 0.000000 11 H 1.073211 2.532260 3.886598 2.462319 1.810443 12 H 2.323501 1.810400 3.068107 3.921957 2.144118 13 H 4.066645 4.242229 2.456929 3.852611 4.232183 14 H 3.236899 3.706895 3.043359 3.986764 2.981041 15 H 2.762257 4.568335 3.978975 3.070814 2.587259 16 H 3.348951 4.748654 3.424574 2.394344 3.721764 11 12 13 14 15 11 H 0.000000 12 H 2.783475 0.000000 13 H 4.995863 3.777734 0.000000 14 H 4.225001 2.532745 1.812807 0.000000 15 H 3.805572 3.669219 2.807305 2.207171 0.000000 16 H 4.234470 4.484656 2.464253 3.045498 1.803137 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 -1.035545 1.222152 0.079164 2 6 0 -1.351040 -0.034584 -0.417379 3 6 0 -1.016795 -1.174404 0.287909 4 6 0 1.017327 -1.219969 0.078023 5 6 0 1.363997 0.036522 -0.422519 6 6 0 1.038763 1.173201 0.283622 7 1 0 -1.212349 2.069560 -0.557531 8 1 0 -1.557619 -0.135058 -1.472032 9 1 0 1.496155 0.123297 -1.494499 10 1 0 0.999452 1.113343 1.356643 11 1 0 1.278050 2.144476 -0.105155 12 1 0 -1.109821 1.425493 1.131319 13 1 0 -1.281247 -2.146018 -0.087778 14 1 0 -1.003612 -1.094440 1.362523 15 1 0 1.159493 -1.457762 1.116403 16 1 0 1.131253 -2.060405 -0.582810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468432 3.9488984 2.4810506 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 231.0648896188 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= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990390 -0.001713 0.009542 0.137961 Ang= -15.90 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=4724662. 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) = -231.599018546 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0015 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 0.002190390 -0.010635887 0.009843649 2 6 0.013173382 0.008181541 0.008658262 3 6 -0.000817892 -0.000182234 -0.003223037 4 6 -0.004118121 -0.004285388 0.004137901 5 6 0.000638435 -0.000496318 -0.006037831 6 6 -0.011503107 0.001459113 -0.003938918 7 1 0.000591815 0.002191991 -0.001189136 8 1 -0.000148970 0.002357197 -0.002753095 9 1 0.003818111 0.001653859 -0.004314861 10 1 -0.001132412 0.000572654 -0.000026620 11 1 -0.000368253 0.000318738 0.000689321 12 1 0.001125628 -0.002639865 0.001370582 13 1 -0.000243968 0.000667556 0.000552971 14 1 -0.001047219 -0.002473176 0.000097310 15 1 -0.001120325 0.003521968 -0.000066883 16 1 -0.001037495 -0.000211749 -0.003799615 ------------------------------------------------------------------- Cartesian Forces: Max 0.013173382 RMS 0.004296853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013801013 RMS 0.002512652 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18478 0.00249 0.00881 0.01494 0.01646 Eigenvalues --- 0.02196 0.02364 0.02447 0.02599 0.02795 Eigenvalues --- 0.02972 0.03830 0.04747 0.05368 0.05512 Eigenvalues --- 0.05762 0.06208 0.06541 0.06789 0.07352 Eigenvalues --- 0.07928 0.08459 0.09624 0.11378 0.14206 Eigenvalues --- 0.16568 0.19810 0.28630 0.32417 0.32761 Eigenvalues --- 0.34901 0.35053 0.35232 0.35495 0.35712 Eigenvalues --- 0.35871 0.35903 0.36027 0.39731 0.41588 Eigenvalues --- 0.45007 0.788381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60743 -0.52458 -0.24535 -0.23077 0.20412 R1 D17 D20 D35 A16 1 0.20146 0.12262 0.11482 -0.11315 -0.10200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05485 0.20146 -0.00719 -0.18478 2 R2 -0.58613 -0.52458 -0.00043 0.00249 3 R3 0.00392 -0.00316 -0.00050 0.00881 4 R4 0.00284 -0.00387 0.00049 0.01494 5 R5 -0.05214 -0.23077 0.00110 0.01646 6 R6 -0.00011 0.00097 -0.00137 0.02196 7 R7 0.57906 0.60743 -0.00048 0.02364 8 R8 -0.00426 0.00015 0.00033 0.02447 9 R9 -0.00315 0.00244 0.00167 0.02599 10 R10 -0.05498 -0.24535 0.00154 0.02795 11 R11 -0.00318 0.00285 0.00198 0.02972 12 R12 -0.00426 0.00042 -0.00059 0.03830 13 R13 0.05108 0.20412 -0.00001 0.04747 14 R14 -0.00008 -0.00297 0.00026 0.05368 15 R15 0.00285 -0.00352 -0.00126 0.05512 16 R16 0.00391 -0.00336 -0.00017 0.05762 17 A1 0.11081 0.08628 -0.00121 0.06208 18 A2 -0.04492 -0.02518 0.00173 0.06541 19 A3 -0.01565 -0.03476 -0.00083 0.06789 20 A4 0.04322 0.00342 0.00372 0.07352 21 A5 -0.00078 0.02078 -0.00177 0.07928 22 A6 -0.02062 0.00096 -0.00608 0.08459 23 A7 -0.01199 0.00020 -0.00007 0.09624 24 A8 -0.00116 0.00313 -0.00065 0.11378 25 A9 0.01274 -0.00591 -0.00515 0.14206 26 A10 -0.10747 -0.08453 0.00677 0.16568 27 A11 0.04790 0.04175 -0.00260 0.19810 28 A12 0.01462 0.03577 0.00434 0.28630 29 A13 -0.04486 -0.02101 0.00229 0.32417 30 A14 -0.00249 -0.02774 -0.00148 0.32761 31 A15 0.02399 -0.00425 -0.00010 0.34901 32 A16 -0.10737 -0.10200 -0.00007 0.35053 33 A17 -0.00166 -0.01948 0.00014 0.35232 34 A18 -0.04458 -0.02296 0.00117 0.35495 35 A19 0.02242 0.04118 -0.00010 0.35712 36 A20 0.04153 0.04815 0.00082 0.35871 37 A21 0.02224 -0.00959 -0.00096 0.35903 38 A22 0.01114 0.03433 -0.00130 0.36027 39 A23 0.00043 -0.01472 0.00019 0.39731 40 A24 -0.01233 -0.02293 -0.00562 0.41588 41 A25 0.11051 0.08755 0.00183 0.45007 42 A26 -0.00187 0.04103 0.01686 0.78838 43 A27 0.04375 -0.02326 0.000001000.00000 44 A28 -0.01154 -0.03145 0.000001000.00000 45 A29 -0.04397 -0.02374 0.000001000.00000 46 A30 -0.02103 0.00303 0.000001000.00000 47 D1 0.05547 0.03975 0.000001000.00000 48 D2 0.05425 0.04933 0.000001000.00000 49 D3 0.16226 0.09044 0.000001000.00000 50 D4 0.16103 0.10002 0.000001000.00000 51 D5 -0.00735 -0.02770 0.000001000.00000 52 D6 -0.00858 -0.01811 0.000001000.00000 53 D7 0.01208 0.00081 0.000001000.00000 54 D8 0.00333 0.00530 0.000001000.00000 55 D9 0.01867 -0.00318 0.000001000.00000 56 D10 -0.00838 -0.01222 0.000001000.00000 57 D11 -0.01714 -0.00773 0.000001000.00000 58 D12 -0.00179 -0.01621 0.000001000.00000 59 D13 0.00919 -0.01899 0.000001000.00000 60 D14 0.00043 -0.01450 0.000001000.00000 61 D15 0.01578 -0.02298 0.000001000.00000 62 D16 0.05532 0.05526 0.000001000.00000 63 D17 0.16583 0.12262 0.000001000.00000 64 D18 -0.00329 -0.01301 0.000001000.00000 65 D19 0.05390 0.04746 0.000001000.00000 66 D20 0.16442 0.11482 0.000001000.00000 67 D21 -0.00470 -0.02081 0.000001000.00000 68 D22 -0.00761 -0.01096 0.000001000.00000 69 D23 -0.00812 0.00337 0.000001000.00000 70 D24 0.00857 -0.01383 0.000001000.00000 71 D25 -0.01369 -0.00574 0.000001000.00000 72 D26 -0.01421 0.00859 0.000001000.00000 73 D27 0.00248 -0.00861 0.000001000.00000 74 D28 0.00163 -0.02155 0.000001000.00000 75 D29 0.00112 -0.00722 0.000001000.00000 76 D30 0.01781 -0.02442 0.000001000.00000 77 D31 -0.06440 -0.04182 0.000001000.00000 78 D32 -0.05937 -0.02755 0.000001000.00000 79 D33 0.00032 0.03366 0.000001000.00000 80 D34 0.00535 0.04794 0.000001000.00000 81 D35 -0.16898 -0.11315 0.000001000.00000 82 D36 -0.16396 -0.09888 0.000001000.00000 83 D37 -0.04994 -0.04977 0.000001000.00000 84 D38 0.00917 0.04015 0.000001000.00000 85 D39 -0.16216 -0.07182 0.000001000.00000 86 D40 -0.05183 -0.06201 0.000001000.00000 87 D41 0.00727 0.02792 0.000001000.00000 88 D42 -0.16406 -0.08406 0.000001000.00000 RFO step: Lambda0=2.789728347D-04 Lambda=-2.32667146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02606712 RMS(Int)= 0.00065416 Iteration 2 RMS(Cart)= 0.00058821 RMS(Int)= 0.00020475 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00020475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62221 -0.00845 0.00000 -0.00359 -0.00366 2.61856 R2 3.93995 0.01380 0.00000 0.04261 0.04261 3.98256 R3 2.03068 0.00025 0.00000 0.00062 0.00062 2.03129 R4 2.02993 -0.00084 0.00000 -0.00072 -0.00072 2.02922 R5 2.61052 0.00590 0.00000 0.00985 0.00994 2.62046 R6 2.03973 -0.00280 0.00000 -0.01343 -0.01343 2.02630 R7 3.86530 0.00624 0.00000 0.06796 0.06793 3.93323 R8 2.03100 -0.00056 0.00000 -0.00137 -0.00137 2.02963 R9 2.03649 -0.00140 0.00000 -0.00353 -0.00353 2.03296 R10 2.63852 -0.00175 0.00000 -0.01702 -0.01708 2.62143 R11 2.03090 -0.00057 0.00000 -0.00155 -0.00155 2.02935 R12 2.03180 0.00033 0.00000 0.00004 0.00004 2.03183 R13 2.60237 -0.00268 0.00000 0.00373 0.00383 2.60620 R14 2.04766 -0.00579 0.00000 -0.00683 -0.00683 2.04083 R15 2.03223 -0.00072 0.00000 -0.00052 -0.00052 2.03171 R16 2.02807 0.00067 0.00000 0.00054 0.00054 2.02861 A1 1.81320 -0.00079 0.00000 0.00213 0.00229 1.81549 A2 2.05418 0.00091 0.00000 0.01714 0.01695 2.07113 A3 2.10159 -0.00090 0.00000 -0.03471 -0.03554 2.06605 A4 1.81348 0.00062 0.00000 -0.01199 -0.01198 1.80150 A5 1.54798 0.00053 0.00000 0.06206 0.06264 1.61062 A6 2.00390 -0.00026 0.00000 -0.01097 -0.01138 1.99252 A7 2.10548 0.00007 0.00000 -0.02315 -0.02341 2.08208 A8 2.06856 -0.00110 0.00000 0.00974 0.00938 2.07794 A9 2.05823 0.00016 0.00000 0.00124 0.00105 2.05927 A10 1.77891 0.00389 0.00000 0.01988 0.02002 1.79892 A11 2.10356 -0.00029 0.00000 0.00854 0.00857 2.11213 A12 2.03850 -0.00020 0.00000 0.01283 0.01284 2.05134 A13 1.76062 -0.00143 0.00000 -0.03604 -0.03605 1.72457 A14 1.66274 -0.00147 0.00000 -0.01017 -0.01049 1.65224 A15 2.00276 -0.00016 0.00000 -0.00757 -0.00806 1.99470 A16 1.83761 -0.00110 0.00000 -0.02317 -0.02317 1.81443 A17 1.60814 0.00038 0.00000 -0.02008 -0.01998 1.58816 A18 1.75774 0.00334 0.00000 0.01493 0.01503 1.77276 A19 2.10906 -0.00168 0.00000 0.00705 0.00648 2.11554 A20 2.04517 0.00023 0.00000 0.01664 0.01671 2.06189 A21 1.98983 0.00007 0.00000 -0.00841 -0.00843 1.98140 A22 2.09477 0.00176 0.00000 0.00926 0.00920 2.10398 A23 2.04542 -0.00009 0.00000 0.00495 0.00479 2.05021 A24 2.06007 -0.00187 0.00000 -0.00360 -0.00374 2.05633 A25 1.77630 0.00218 0.00000 0.00640 0.00660 1.78290 A26 1.63362 -0.00101 0.00000 0.03127 0.03138 1.66500 A27 1.73661 -0.00025 0.00000 -0.00844 -0.00843 1.72818 A28 2.06499 -0.00174 0.00000 -0.02430 -0.02450 2.04049 A29 2.10435 0.00103 0.00000 0.01219 0.01202 2.11637 A30 2.00422 0.00016 0.00000 -0.00232 -0.00239 2.00183 D1 1.02656 -0.00336 0.00000 -0.01622 -0.01635 1.01021 D2 -1.77077 -0.00056 0.00000 0.02313 0.02306 -1.74771 D3 3.01912 -0.00267 0.00000 -0.02091 -0.02101 2.99812 D4 0.22179 0.00013 0.00000 0.01845 0.01840 0.24019 D5 -0.66240 -0.00322 0.00000 -0.08112 -0.08071 -0.74311 D6 2.82345 -0.00041 0.00000 -0.04176 -0.04131 2.78215 D7 0.22527 -0.00171 0.00000 0.00219 0.00218 0.22745 D8 -1.86749 -0.00004 0.00000 0.01757 0.01733 -1.85016 D9 2.39243 0.00005 0.00000 0.01444 0.01430 2.40673 D10 -1.93322 -0.00267 0.00000 -0.01261 -0.01244 -1.94566 D11 2.25720 -0.00100 0.00000 0.00277 0.00271 2.25992 D12 0.23394 -0.00090 0.00000 -0.00036 -0.00032 0.23362 D13 2.33819 -0.00260 0.00000 -0.01649 -0.01614 2.32205 D14 0.24543 -0.00093 0.00000 -0.00111 -0.00099 0.24444 D15 -1.77783 -0.00083 0.00000 -0.00424 -0.00402 -1.78185 D16 -1.23866 0.00171 0.00000 -0.00616 -0.00615 -1.24482 D17 3.11787 0.00085 0.00000 0.02078 0.02074 3.13861 D18 0.54553 0.00211 0.00000 -0.00266 -0.00263 0.54290 D19 1.56065 -0.00132 0.00000 -0.04362 -0.04347 1.51718 D20 -0.36600 -0.00218 0.00000 -0.01668 -0.01658 -0.38259 D21 -2.93835 -0.00092 0.00000 -0.04013 -0.03995 -2.97829 D22 0.22533 -0.00015 0.00000 0.02638 0.02634 0.25167 D23 2.36898 -0.00205 0.00000 0.02172 0.02198 2.39096 D24 -1.90836 -0.00146 0.00000 0.01048 0.01055 -1.89781 D25 2.40164 0.00046 0.00000 0.02919 0.02889 2.43053 D26 -1.73789 -0.00144 0.00000 0.02453 0.02453 -1.71336 D27 0.26795 -0.00085 0.00000 0.01329 0.01311 0.28106 D28 -1.84864 -0.00037 0.00000 0.01152 0.01157 -1.83707 D29 0.29502 -0.00227 0.00000 0.00686 0.00721 0.30223 D30 2.30086 -0.00168 0.00000 -0.00438 -0.00421 2.29664 D31 1.01906 -0.00268 0.00000 -0.01048 -0.01034 1.00872 D32 -1.68823 -0.00170 0.00000 -0.03580 -0.03576 -1.72399 D33 -0.76155 -0.00173 0.00000 0.02692 0.02709 -0.73446 D34 2.81434 -0.00074 0.00000 0.00160 0.00167 2.81601 D35 2.95485 0.00081 0.00000 0.00080 0.00082 2.95567 D36 0.24755 0.00179 0.00000 -0.02451 -0.02460 0.22295 D37 -1.21804 0.00189 0.00000 -0.01504 -0.01482 -1.23286 D38 0.53899 0.00143 0.00000 0.01796 0.01790 0.55688 D39 -3.11346 0.00025 0.00000 -0.01416 -0.01410 -3.12757 D40 1.48568 0.00133 0.00000 0.01261 0.01278 1.49846 D41 -3.04047 0.00088 0.00000 0.04560 0.04550 -2.99498 D42 -0.40974 -0.00030 0.00000 0.01348 0.01349 -0.39624 Item Value Threshold Converged? Maximum Force 0.013801 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.110630 0.001800 NO RMS Displacement 0.026246 0.001200 NO Predicted change in Energy=-1.072306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115641 3.806537 1.535243 2 6 0 1.900332 2.446733 1.692365 3 6 0 2.046206 1.605931 0.599353 4 6 0 0.394821 2.073679 -0.578044 5 6 0 -0.072659 3.264205 -0.040977 6 6 0 0.748436 4.369773 0.033580 7 1 0 1.871556 4.464712 2.349288 8 1 0 1.299957 2.105901 2.512825 9 1 0 -0.906463 3.208620 0.643128 10 1 0 1.487280 4.480216 -0.739613 11 1 0 0.402562 5.292881 0.458592 12 1 0 2.956846 4.125653 0.949054 13 1 0 1.888758 0.547418 0.690483 14 1 0 2.768203 1.883141 -0.148454 15 1 0 1.000521 2.063108 -1.464747 16 1 0 -0.210081 1.192520 -0.460963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385681 0.000000 3 C 2.392358 1.386688 0.000000 4 C 3.229552 2.749635 2.081376 0.000000 5 C 2.750864 2.750532 2.765769 1.387202 0.000000 6 C 2.107481 2.788640 3.105338 2.402328 1.379144 7 H 1.074914 2.122408 3.356397 4.057963 3.306744 8 H 2.124422 1.072273 2.113819 3.220836 3.122122 9 H 3.207255 3.091838 3.359878 2.114874 1.079963 10 H 2.454313 3.196901 3.219742 2.647827 2.097661 11 H 2.510585 3.444716 4.039180 3.382001 2.142646 12 H 1.073815 2.118373 2.701953 3.620304 3.301538 13 H 3.374456 2.147394 1.074033 2.484046 3.429741 14 H 2.638205 2.111742 1.075798 2.419462 3.160599 15 H 3.644583 3.305176 2.358597 1.073884 2.149760 16 H 4.028263 3.265534 2.527055 1.075200 2.118289 6 7 8 9 10 6 C 0.000000 7 H 2.575444 0.000000 8 H 3.402344 2.432583 0.000000 9 H 2.111520 3.493729 3.095165 0.000000 10 H 1.075135 3.112750 4.031229 3.042849 0.000000 11 H 1.073495 2.533483 3.896413 2.468146 1.809069 12 H 2.403073 1.803738 3.044677 3.982423 2.266481 13 H 4.042556 4.254072 2.469107 3.859728 4.203957 14 H 3.208728 3.702324 3.047585 3.985808 2.955509 15 H 2.762107 4.590563 3.989057 3.064624 2.570052 16 H 3.355334 4.789359 3.458018 2.401795 3.710474 11 12 13 14 15 11 H 0.000000 12 H 2.850849 0.000000 13 H 4.978149 3.743185 0.000000 14 H 4.194173 2.503791 1.805933 0.000000 15 H 3.806339 3.729308 2.780521 2.211270 0.000000 16 H 4.246630 4.541018 2.479336 3.073238 1.797516 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 -1.238110 1.038907 0.074425 2 6 0 -1.354606 -0.248421 -0.424904 3 6 0 -0.820944 -1.306418 0.295339 4 6 0 1.231160 -1.042601 0.068638 5 6 0 1.350371 0.250084 -0.420324 6 6 0 0.839902 1.317447 0.288334 7 1 0 -1.533577 1.862748 -0.549615 8 1 0 -1.518193 -0.386659 -1.475570 9 1 0 1.483162 0.369528 -1.485415 10 1 0 0.843036 1.235946 1.360370 11 1 0 0.914489 2.321017 -0.085398 12 1 0 -1.410585 1.197353 1.122387 13 1 0 -0.897822 -2.315475 -0.064438 14 1 0 -0.802506 -1.219084 1.367427 15 1 0 1.393005 -1.261792 1.107381 16 1 0 1.482352 -1.857574 -0.586172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685499 3.8558591 2.4518371 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 230.2865839312 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996686 -0.000499 0.000416 -0.081342 Ang= -9.33 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=4724548. 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) = -231.599623162 A.U. after 14 cycles NFock= 14 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 0.002879717 -0.003362531 0.006600800 2 6 0.007299599 0.000035783 -0.006872497 3 6 -0.000585401 -0.002506919 0.004806491 4 6 -0.001394538 -0.004814841 0.002468431 5 6 -0.001486546 0.001816050 -0.002303377 6 6 -0.004691402 0.001439052 -0.002632602 7 1 0.000097944 0.000805495 -0.000460775 8 1 -0.002267575 0.000228250 0.001427748 9 1 0.002203908 0.000380864 -0.001859096 10 1 0.002556538 0.001515815 0.001913130 11 1 -0.001506039 -0.000627188 0.000468857 12 1 -0.001808687 0.001167872 -0.003304615 13 1 0.000195545 -0.000000308 0.002056874 14 1 -0.000560610 -0.000436993 -0.000282351 15 1 0.000167418 0.003981370 -0.000097260 16 1 -0.001099871 0.000378228 -0.001929758 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299599 RMS 0.002660564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003881448 RMS 0.001513564 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18577 0.00255 0.00927 0.01469 0.01558 Eigenvalues --- 0.02140 0.02376 0.02442 0.02728 0.02913 Eigenvalues --- 0.03459 0.04080 0.04754 0.05374 0.05594 Eigenvalues --- 0.05753 0.06193 0.06507 0.06960 0.07639 Eigenvalues --- 0.08101 0.08806 0.09664 0.11334 0.14405 Eigenvalues --- 0.17003 0.19761 0.28716 0.32654 0.32881 Eigenvalues --- 0.34903 0.35063 0.35233 0.35497 0.35713 Eigenvalues --- 0.35870 0.35915 0.36028 0.39718 0.41835 Eigenvalues --- 0.45023 0.791961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61094 -0.52108 -0.24281 -0.23479 0.20592 R1 D17 D20 D35 A16 1 0.20199 0.12582 0.11296 -0.11233 -0.10003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05406 0.20199 0.00024 -0.18577 2 R2 -0.58356 -0.52108 -0.00001 0.00255 3 R3 0.00401 -0.00301 0.00014 0.00927 4 R4 0.00292 -0.00273 0.00035 0.01469 5 R5 -0.05232 -0.23479 -0.00045 0.01558 6 R6 -0.00009 0.00652 -0.00046 0.02140 7 R7 0.58011 0.61094 0.00007 0.02376 8 R8 -0.00418 0.00018 0.00041 0.02442 9 R9 -0.00309 0.00184 0.00054 0.02728 10 R10 -0.05468 -0.24281 0.00049 0.02913 11 R11 -0.00310 0.00304 -0.00087 0.03459 12 R12 -0.00418 0.00041 -0.00214 0.04080 13 R13 0.05253 0.20592 -0.00005 0.04754 14 R14 -0.00006 -0.00601 0.00050 0.05374 15 R15 0.00293 -0.00274 -0.00080 0.05594 16 R16 0.00400 -0.00314 -0.00010 0.05753 17 A1 0.10898 0.08640 -0.00018 0.06193 18 A2 -0.04529 -0.02460 0.00041 0.06507 19 A3 -0.02153 -0.03699 0.00171 0.06960 20 A4 0.04213 0.00124 -0.00169 0.07639 21 A5 0.00334 0.02003 -0.00152 0.08101 22 A6 -0.02406 -0.00193 0.00220 0.08806 23 A7 -0.01410 0.00204 0.00113 0.09664 24 A8 -0.00030 -0.00116 -0.00067 0.11334 25 A9 0.01399 -0.00531 0.00160 0.14405 26 A10 -0.10854 -0.08415 -0.00234 0.17003 27 A11 0.04573 0.04086 -0.00070 0.19761 28 A12 0.01410 0.03630 -0.00128 0.28716 29 A13 -0.04274 -0.01870 -0.00341 0.32654 30 A14 -0.00163 -0.03278 0.00433 0.32881 31 A15 0.02219 -0.00623 0.00040 0.34903 32 A16 -0.10724 -0.10003 -0.00083 0.35063 33 A17 -0.00111 -0.02145 -0.00026 0.35233 34 A18 -0.04308 -0.01844 -0.00020 0.35497 35 A19 0.01919 0.03453 0.00008 0.35713 36 A20 0.04098 0.04796 0.00021 0.35870 37 A21 0.02081 -0.00881 0.00074 0.35915 38 A22 0.01354 0.03995 0.00014 0.36028 39 A23 -0.00005 -0.01603 0.00036 0.39718 40 A24 -0.01369 -0.02623 0.00337 0.41835 41 A25 0.11078 0.08871 0.00211 0.45023 42 A26 0.00022 0.03758 0.01100 0.79196 43 A27 0.04256 -0.02216 0.000001000.00000 44 A28 -0.01389 -0.02966 0.000001000.00000 45 A29 -0.04560 -0.02664 0.000001000.00000 46 A30 -0.02262 0.00183 0.000001000.00000 47 D1 0.05748 0.03572 0.000001000.00000 48 D2 0.05561 0.04961 0.000001000.00000 49 D3 0.16406 0.08583 0.000001000.00000 50 D4 0.16219 0.09972 0.000001000.00000 51 D5 -0.00376 -0.02649 0.000001000.00000 52 D6 -0.00563 -0.01259 0.000001000.00000 53 D7 0.01179 0.00324 0.000001000.00000 54 D8 0.00106 0.00290 0.000001000.00000 55 D9 0.01650 -0.00330 0.000001000.00000 56 D10 -0.00649 -0.00907 0.000001000.00000 57 D11 -0.01722 -0.00940 0.000001000.00000 58 D12 -0.00178 -0.01561 0.000001000.00000 59 D13 0.01099 -0.01285 0.000001000.00000 60 D14 0.00027 -0.01319 0.000001000.00000 61 D15 0.01571 -0.01939 0.000001000.00000 62 D16 0.05585 0.06071 0.000001000.00000 63 D17 0.16626 0.12582 0.000001000.00000 64 D18 -0.00461 -0.01445 0.000001000.00000 65 D19 0.05466 0.04785 0.000001000.00000 66 D20 0.16508 0.11296 0.000001000.00000 67 D21 -0.00579 -0.02731 0.000001000.00000 68 D22 -0.00941 -0.00993 0.000001000.00000 69 D23 -0.00892 0.00167 0.000001000.00000 70 D24 0.00738 -0.01441 0.000001000.00000 71 D25 -0.01455 -0.00240 0.000001000.00000 72 D26 -0.01406 0.00920 0.000001000.00000 73 D27 0.00225 -0.00688 0.000001000.00000 74 D28 0.00084 -0.01876 0.000001000.00000 75 D29 0.00133 -0.00716 0.000001000.00000 76 D30 0.01763 -0.02325 0.000001000.00000 77 D31 -0.06252 -0.04525 0.000001000.00000 78 D32 -0.05870 -0.03252 0.000001000.00000 79 D33 0.00257 0.03448 0.000001000.00000 80 D34 0.00639 0.04721 0.000001000.00000 81 D35 -0.16812 -0.11233 0.000001000.00000 82 D36 -0.16430 -0.09960 0.000001000.00000 83 D37 -0.05143 -0.04630 0.000001000.00000 84 D38 0.00711 0.03815 0.000001000.00000 85 D39 -0.16378 -0.07042 0.000001000.00000 86 D40 -0.05214 -0.05669 0.000001000.00000 87 D41 0.00640 0.02777 0.000001000.00000 88 D42 -0.16449 -0.08080 0.000001000.00000 RFO step: Lambda0=3.155948651D-07 Lambda=-7.31750354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01174479 RMS(Int)= 0.00015854 Iteration 2 RMS(Cart)= 0.00013274 RMS(Int)= 0.00006811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61856 0.00037 0.00000 0.00230 0.00230 2.62086 R2 3.98256 0.00337 0.00000 -0.01759 -0.01760 3.96496 R3 2.03129 0.00012 0.00000 0.00024 0.00024 2.03153 R4 2.02922 0.00073 0.00000 0.00097 0.00097 2.03018 R5 2.62046 -0.00297 0.00000 -0.00777 -0.00777 2.61269 R6 2.02630 0.00229 0.00000 0.00960 0.00960 2.03591 R7 3.93323 0.00388 0.00000 -0.00725 -0.00724 3.92599 R8 2.02963 0.00015 0.00000 -0.00048 -0.00048 2.02915 R9 2.03296 -0.00029 0.00000 -0.00117 -0.00117 2.03179 R10 2.62143 0.00098 0.00000 0.00633 0.00634 2.62777 R11 2.02935 0.00014 0.00000 0.00123 0.00123 2.03058 R12 2.03183 0.00010 0.00000 0.00006 0.00006 2.03190 R13 2.60620 -0.00037 0.00000 0.00271 0.00270 2.60890 R14 2.04083 -0.00290 0.00000 -0.00250 -0.00250 2.03833 R15 2.03171 0.00054 0.00000 0.00070 0.00070 2.03241 R16 2.02861 0.00013 0.00000 0.00058 0.00058 2.02920 A1 1.81549 0.00055 0.00000 0.00548 0.00552 1.82100 A2 2.07113 -0.00022 0.00000 -0.00012 -0.00021 2.07092 A3 2.06605 0.00148 0.00000 0.02039 0.02030 2.08635 A4 1.80150 0.00007 0.00000 -0.00968 -0.00965 1.79184 A5 1.61062 -0.00314 0.00000 -0.02892 -0.02890 1.58172 A6 1.99252 0.00015 0.00000 -0.00163 -0.00204 1.99048 A7 2.08208 0.00380 0.00000 0.00697 0.00693 2.08900 A8 2.07794 -0.00296 0.00000 -0.00994 -0.00993 2.06801 A9 2.05927 -0.00105 0.00000 -0.00041 -0.00042 2.05885 A10 1.79892 0.00003 0.00000 -0.00007 -0.00009 1.79884 A11 2.11213 -0.00018 0.00000 0.00554 0.00550 2.11762 A12 2.05134 -0.00050 0.00000 0.00845 0.00833 2.05968 A13 1.72457 0.00201 0.00000 -0.00137 -0.00136 1.72321 A14 1.65224 -0.00152 0.00000 -0.02346 -0.02341 1.62883 A15 1.99470 0.00037 0.00000 -0.00175 -0.00191 1.99279 A16 1.81443 0.00045 0.00000 0.00387 0.00387 1.81831 A17 1.58816 -0.00011 0.00000 0.00906 0.00912 1.59729 A18 1.77276 0.00175 0.00000 0.01293 0.01294 1.78570 A19 2.11554 -0.00155 0.00000 -0.01938 -0.01945 2.09609 A20 2.06189 -0.00053 0.00000 -0.00180 -0.00194 2.05995 A21 1.98140 0.00102 0.00000 0.00789 0.00768 1.98908 A22 2.10398 0.00297 0.00000 0.00196 0.00194 2.10592 A23 2.05021 -0.00155 0.00000 0.00305 0.00305 2.05326 A24 2.05633 -0.00157 0.00000 -0.00624 -0.00623 2.05010 A25 1.78290 -0.00015 0.00000 0.00125 0.00122 1.78412 A26 1.66500 -0.00330 0.00000 -0.00899 -0.00899 1.65601 A27 1.72818 0.00199 0.00000 -0.00508 -0.00507 1.72311 A28 2.04049 0.00193 0.00000 0.01224 0.01223 2.05271 A29 2.11637 -0.00116 0.00000 -0.00409 -0.00410 2.11228 A30 2.00183 -0.00008 0.00000 -0.00156 -0.00163 2.00020 D1 1.01021 -0.00136 0.00000 -0.00471 -0.00476 1.00545 D2 -1.74771 -0.00052 0.00000 0.00513 0.00506 -1.74265 D3 2.99812 -0.00099 0.00000 -0.01300 -0.01305 2.98507 D4 0.24019 -0.00016 0.00000 -0.00316 -0.00322 0.23698 D5 -0.74311 0.00153 0.00000 0.01924 0.01932 -0.72380 D6 2.78215 0.00237 0.00000 0.02908 0.02915 2.81130 D7 0.22745 -0.00024 0.00000 0.00069 0.00068 0.22813 D8 -1.85016 -0.00124 0.00000 -0.00973 -0.00972 -1.85988 D9 2.40673 -0.00079 0.00000 -0.00519 -0.00521 2.40152 D10 -1.94566 -0.00027 0.00000 0.00282 0.00290 -1.94276 D11 2.25992 -0.00128 0.00000 -0.00760 -0.00750 2.25242 D12 0.23362 -0.00083 0.00000 -0.00306 -0.00298 0.23064 D13 2.32205 0.00044 0.00000 0.01410 0.01401 2.33606 D14 0.24444 -0.00057 0.00000 0.00368 0.00361 0.24806 D15 -1.78185 -0.00012 0.00000 0.00823 0.00813 -1.77373 D16 -1.24482 0.00279 0.00000 0.01001 0.01003 -1.23478 D17 3.13861 0.00034 0.00000 0.00928 0.00931 -3.13527 D18 0.54290 0.00084 0.00000 -0.01477 -0.01481 0.52809 D19 1.51718 0.00153 0.00000 -0.00183 -0.00183 1.51535 D20 -0.38259 -0.00093 0.00000 -0.00256 -0.00255 -0.38514 D21 -2.97829 -0.00042 0.00000 -0.02661 -0.02667 -3.00497 D22 0.25167 -0.00093 0.00000 -0.00410 -0.00407 0.24759 D23 2.39096 -0.00250 0.00000 -0.02090 -0.02090 2.37006 D24 -1.89781 -0.00128 0.00000 -0.00925 -0.00922 -1.90703 D25 2.43053 -0.00033 0.00000 0.00135 0.00133 2.43186 D26 -1.71336 -0.00190 0.00000 -0.01545 -0.01550 -1.72886 D27 0.28106 -0.00068 0.00000 -0.00380 -0.00382 0.27724 D28 -1.83707 0.00006 0.00000 -0.00561 -0.00560 -1.84267 D29 0.30223 -0.00151 0.00000 -0.02241 -0.02243 0.27980 D30 2.29664 -0.00029 0.00000 -0.01076 -0.01074 2.28590 D31 1.00872 -0.00148 0.00000 -0.00561 -0.00564 1.00309 D32 -1.72399 -0.00069 0.00000 -0.00086 -0.00088 -1.72487 D33 -0.73446 -0.00108 0.00000 -0.01230 -0.01225 -0.74670 D34 2.81601 -0.00029 0.00000 -0.00756 -0.00749 2.80852 D35 2.95567 0.00073 0.00000 0.01206 0.01201 2.96767 D36 0.22295 0.00152 0.00000 0.01680 0.01676 0.23971 D37 -1.23286 0.00294 0.00000 0.00929 0.00932 -1.22355 D38 0.55688 -0.00036 0.00000 0.00356 0.00355 0.56044 D39 -3.12757 0.00106 0.00000 0.01650 0.01651 -3.11105 D40 1.49846 0.00216 0.00000 0.00665 0.00667 1.50513 D41 -2.99498 -0.00114 0.00000 0.00092 0.00091 -2.99407 D42 -0.39624 0.00028 0.00000 0.01386 0.01387 -0.38238 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.043745 0.001800 NO RMS Displacement 0.011739 0.001200 NO Predicted change in Energy=-3.695315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115301 3.805490 1.531360 2 6 0 1.906563 2.443634 1.690303 3 6 0 2.047864 1.597973 0.605681 4 6 0 0.401977 2.066162 -0.572472 5 6 0 -0.067752 3.262477 -0.041596 6 6 0 0.754423 4.368743 0.037013 7 1 0 1.861023 4.464082 2.342109 8 1 0 1.300039 2.109604 2.515680 9 1 0 -0.903027 3.214113 0.639168 10 1 0 1.501950 4.489527 -0.726746 11 1 0 0.406505 5.287131 0.471260 12 1 0 2.936347 4.148802 0.929531 13 1 0 1.886961 0.540306 0.697638 14 1 0 2.752035 1.871403 -0.159423 15 1 0 1.004398 2.071209 -1.462240 16 1 0 -0.212691 1.190373 -0.466153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386898 0.000000 3 C 2.394694 1.382575 0.000000 4 C 3.222863 2.743431 2.077545 0.000000 5 C 2.744954 2.750981 2.768641 1.390555 0.000000 6 C 2.098169 2.786905 3.110231 2.407814 1.380571 7 H 1.075041 2.123472 3.356288 4.046432 3.293338 8 H 2.123574 1.077355 2.114026 3.216378 3.120838 9 H 3.202504 3.097146 3.364638 2.118702 1.078639 10 H 2.437857 3.192415 3.230243 2.665791 2.106905 11 H 2.497810 3.438272 4.040051 3.385858 2.141767 12 H 1.074327 2.132329 2.720479 3.607830 3.279218 13 H 3.377671 2.146724 1.073781 2.479232 3.431848 14 H 2.646671 2.112760 1.075177 2.394017 3.146453 15 H 3.633658 3.300170 2.364122 1.074534 2.141694 16 H 4.030936 3.272950 2.534774 1.075233 2.120111 6 7 8 9 10 6 C 0.000000 7 H 2.558734 0.000000 8 H 3.397823 2.426601 0.000000 9 H 2.107819 3.478850 3.097538 0.000000 10 H 1.075506 3.089895 4.027174 3.045705 0.000000 11 H 1.073804 2.508607 3.882620 2.457737 1.808698 12 H 2.367647 1.803081 3.058055 3.962164 2.217395 13 H 4.046726 4.254524 2.472337 3.864802 4.215857 14 H 3.204020 3.711273 3.053065 3.974933 2.956204 15 H 2.754796 4.575228 3.989076 3.059479 2.576193 16 H 3.360137 4.785791 3.467660 2.407036 3.727241 11 12 13 14 15 11 H 0.000000 12 H 2.811744 0.000000 13 H 4.977484 3.765133 0.000000 14 H 4.191237 2.531074 1.804086 0.000000 15 H 3.799743 3.710712 2.790637 2.188947 0.000000 16 H 4.248008 4.540559 2.487074 3.057366 1.802600 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 -1.216024 1.058540 0.074667 2 6 0 -1.359155 -0.229550 -0.419119 3 6 0 -0.844540 -1.297070 0.292981 4 6 0 1.207851 -1.065523 0.068775 5 6 0 1.353424 0.228499 -0.419035 6 6 0 0.856695 1.306636 0.285846 7 1 0 -1.489409 1.885533 -0.555457 8 1 0 -1.523547 -0.359463 -1.475903 9 1 0 1.491624 0.350077 -1.481853 10 1 0 0.848067 1.239211 1.359202 11 1 0 0.941217 2.305665 -0.098670 12 1 0 -1.356790 1.242303 1.123759 13 1 0 -0.935300 -2.304439 -0.067540 14 1 0 -0.799913 -1.215026 1.364093 15 1 0 1.373584 -1.270517 1.110473 16 1 0 1.460957 -1.882540 -0.582796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5575536 3.8746246 2.4535714 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 230.3682535780 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000630 -0.000306 0.008005 Ang= 0.92 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=4724563. 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) = -231.600020853 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.001802850 -0.002640646 0.005663791 2 6 0.005593913 0.003042890 -0.001359204 3 6 -0.001751258 -0.003634944 -0.000216738 4 6 -0.003746250 0.000190348 0.001316201 5 6 0.000634857 0.000916321 -0.002964590 6 6 -0.005692114 0.000492912 -0.002380754 7 1 0.000697450 0.000292124 -0.000065150 8 1 0.000584941 0.000822038 -0.001060292 9 1 0.001412897 -0.000133707 -0.001259780 10 1 0.001127724 0.000755047 0.001315790 11 1 -0.001721139 -0.000538722 -0.000218998 12 1 -0.000473579 -0.001296357 -0.001132789 13 1 0.000311098 -0.000048442 0.002598424 14 1 0.001242613 -0.000456581 0.001050985 15 1 0.000294757 0.002161666 0.000484357 16 1 -0.000318762 0.000076054 -0.001771252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692114 RMS 0.002038692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005736120 RMS 0.001291591 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18414 0.00505 0.00767 0.01196 0.01578 Eigenvalues --- 0.02258 0.02361 0.02445 0.02853 0.03157 Eigenvalues --- 0.03530 0.04731 0.05317 0.05546 0.05711 Eigenvalues --- 0.06029 0.06310 0.06405 0.06836 0.07639 Eigenvalues --- 0.08033 0.08861 0.09640 0.11356 0.14442 Eigenvalues --- 0.16987 0.19665 0.28732 0.32353 0.32793 Eigenvalues --- 0.34901 0.35054 0.35233 0.35498 0.35713 Eigenvalues --- 0.35874 0.35923 0.36029 0.39747 0.41948 Eigenvalues --- 0.44931 0.765201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61321 -0.51179 -0.24548 -0.23142 0.20334 R1 D35 D17 D20 D36 1 0.20059 -0.11970 0.11930 0.11749 -0.10396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05432 0.20059 -0.00105 -0.18414 2 R2 -0.58426 -0.51179 -0.00158 0.00505 3 R3 0.00399 -0.00326 0.00026 0.00767 4 R4 0.00290 -0.00310 -0.00044 0.01196 5 R5 -0.05235 -0.23142 -0.00011 0.01578 6 R6 -0.00008 0.00439 -0.00015 0.02258 7 R7 0.58013 0.61321 0.00032 0.02361 8 R8 -0.00420 0.00070 0.00012 0.02445 9 R9 -0.00311 0.00257 0.00030 0.02853 10 R10 -0.05467 -0.24548 0.00008 0.03157 11 R11 -0.00312 0.00223 -0.00021 0.03530 12 R12 -0.00420 0.00034 -0.00010 0.04731 13 R13 0.05202 0.20334 0.00030 0.05317 14 R14 -0.00007 -0.00662 0.00026 0.05546 15 R15 0.00291 -0.00302 0.00001 0.05711 16 R16 0.00398 -0.00343 -0.00043 0.06029 17 A1 0.10935 0.08301 0.00027 0.06310 18 A2 -0.04408 -0.02577 -0.00058 0.06405 19 A3 -0.01897 -0.04334 -0.00049 0.06836 20 A4 0.04219 0.00867 -0.00033 0.07639 21 A5 0.00123 0.02834 -0.00045 0.08033 22 A6 -0.02196 0.00260 -0.00014 0.08861 23 A7 -0.01373 0.00311 0.00020 0.09640 24 A8 -0.00018 0.00198 0.00009 0.11356 25 A9 0.01340 -0.00589 0.00081 0.14442 26 A10 -0.10823 -0.08584 0.00011 0.16987 27 A11 0.04516 0.03539 -0.00095 0.19665 28 A12 0.01189 0.02537 0.00049 0.28732 29 A13 -0.04273 -0.01259 0.00175 0.32353 30 A14 -0.00084 -0.01380 0.00094 0.32793 31 A15 0.02074 -0.00405 -0.00010 0.34901 32 A16 -0.10750 -0.10049 -0.00026 0.35054 33 A17 -0.00246 -0.02290 -0.00021 0.35233 34 A18 -0.04327 -0.03035 0.00014 0.35498 35 A19 0.02057 0.04543 -0.00010 0.35713 36 A20 0.04296 0.04938 -0.00013 0.35874 37 A21 0.02228 -0.01013 -0.00011 0.35923 38 A22 0.01298 0.03900 -0.00011 0.36029 39 A23 0.00005 -0.01910 -0.00069 0.39747 40 A24 -0.01335 -0.02357 -0.00020 0.41948 41 A25 0.11072 0.08672 0.00092 0.44931 42 A26 -0.00091 0.03817 0.01157 0.76520 43 A27 0.04304 -0.01682 0.000001000.00000 44 A28 -0.01331 -0.03223 0.000001000.00000 45 A29 -0.04453 -0.02646 0.000001000.00000 46 A30 -0.02189 0.00344 0.000001000.00000 47 D1 0.05666 0.04068 0.000001000.00000 48 D2 0.05500 0.04424 0.000001000.00000 49 D3 0.16394 0.09686 0.000001000.00000 50 D4 0.16228 0.10043 0.000001000.00000 51 D5 -0.00541 -0.02926 0.000001000.00000 52 D6 -0.00706 -0.02569 0.000001000.00000 53 D7 0.01193 -0.00042 0.000001000.00000 54 D8 0.00161 0.00274 0.000001000.00000 55 D9 0.01697 -0.00602 0.000001000.00000 56 D10 -0.00693 -0.01256 0.000001000.00000 57 D11 -0.01725 -0.00940 0.000001000.00000 58 D12 -0.00189 -0.01817 0.000001000.00000 59 D13 0.01051 -0.02342 0.000001000.00000 60 D14 0.00019 -0.02025 0.000001000.00000 61 D15 0.01555 -0.02902 0.000001000.00000 62 D16 0.05528 0.05750 0.000001000.00000 63 D17 0.16667 0.11930 0.000001000.00000 64 D18 -0.00521 -0.00060 0.000001000.00000 65 D19 0.05395 0.05569 0.000001000.00000 66 D20 0.16534 0.11749 0.000001000.00000 67 D21 -0.00653 -0.00241 0.000001000.00000 68 D22 -0.00919 -0.01474 0.000001000.00000 69 D23 -0.00846 0.00696 0.000001000.00000 70 D24 0.00825 -0.01326 0.000001000.00000 71 D25 -0.01495 -0.01143 0.000001000.00000 72 D26 -0.01422 0.01027 0.000001000.00000 73 D27 0.00248 -0.00995 0.000001000.00000 74 D28 0.00024 -0.01999 0.000001000.00000 75 D29 0.00097 0.00171 0.000001000.00000 76 D30 0.01768 -0.01850 0.000001000.00000 77 D31 -0.06238 -0.03813 0.000001000.00000 78 D32 -0.05832 -0.02239 0.000001000.00000 79 D33 0.00140 0.03696 0.000001000.00000 80 D34 0.00546 0.05270 0.000001000.00000 81 D35 -0.16787 -0.11970 0.000001000.00000 82 D36 -0.16381 -0.10396 0.000001000.00000 83 D37 -0.05095 -0.04876 0.000001000.00000 84 D38 0.00797 0.03586 0.000001000.00000 85 D39 -0.16341 -0.07767 0.000001000.00000 86 D40 -0.05195 -0.06348 0.000001000.00000 87 D41 0.00696 0.02113 0.000001000.00000 88 D42 -0.16442 -0.09239 0.000001000.00000 RFO step: Lambda0=5.955842668D-06 Lambda=-6.88521685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03199348 RMS(Int)= 0.00063649 Iteration 2 RMS(Cart)= 0.00067793 RMS(Int)= 0.00015080 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62086 -0.00217 0.00000 -0.00230 -0.00231 2.61854 R2 3.96496 0.00574 0.00000 -0.01989 -0.02000 3.94497 R3 2.03153 -0.00004 0.00000 -0.00036 -0.00036 2.03117 R4 2.03018 -0.00014 0.00000 -0.00029 -0.00029 2.02990 R5 2.61269 0.00000 0.00000 0.00070 0.00075 2.61343 R6 2.03591 -0.00140 0.00000 -0.00344 -0.00344 2.03247 R7 3.92599 0.00451 0.00000 -0.00549 -0.00539 3.92060 R8 2.02915 0.00022 0.00000 0.00106 0.00106 2.03021 R9 2.03179 -0.00005 0.00000 -0.00001 -0.00001 2.03178 R10 2.62777 -0.00134 0.00000 0.00149 0.00149 2.62926 R11 2.03058 -0.00023 0.00000 -0.00024 -0.00024 2.03034 R12 2.03190 -0.00005 0.00000 -0.00182 -0.00182 2.03008 R13 2.60890 -0.00197 0.00000 0.00318 0.00316 2.61206 R14 2.03833 -0.00188 0.00000 0.00516 0.00516 2.04349 R15 2.03241 -0.00007 0.00000 -0.00035 -0.00035 2.03206 R16 2.02920 0.00001 0.00000 0.00004 0.00004 2.02923 A1 1.82100 -0.00033 0.00000 -0.00975 -0.00990 1.81110 A2 2.07092 -0.00014 0.00000 -0.00364 -0.00404 2.06687 A3 2.08635 -0.00005 0.00000 0.00417 0.00419 2.09054 A4 1.79184 0.00076 0.00000 -0.02613 -0.02616 1.76568 A5 1.58172 -0.00069 0.00000 0.03566 0.03558 1.61730 A6 1.99048 0.00034 0.00000 0.00096 0.00127 1.99175 A7 2.08900 0.00282 0.00000 0.01614 0.01603 2.10504 A8 2.06801 -0.00204 0.00000 -0.01821 -0.01854 2.04947 A9 2.05885 -0.00096 0.00000 -0.01453 -0.01501 2.04384 A10 1.79884 -0.00007 0.00000 -0.01689 -0.01702 1.78181 A11 2.11762 -0.00045 0.00000 -0.01334 -0.01340 2.10422 A12 2.05968 -0.00115 0.00000 -0.00073 -0.00056 2.05912 A13 1.72321 0.00196 0.00000 0.00675 0.00650 1.72971 A14 1.62883 0.00022 0.00000 0.02029 0.02039 1.64922 A15 1.99279 0.00057 0.00000 0.01066 0.01051 2.00329 A16 1.81831 0.00066 0.00000 0.02087 0.02073 1.83904 A17 1.59729 -0.00076 0.00000 -0.01225 -0.01194 1.58535 A18 1.78570 0.00116 0.00000 -0.00230 -0.00275 1.78295 A19 2.09609 -0.00047 0.00000 -0.02648 -0.02639 2.06970 A20 2.05995 -0.00052 0.00000 0.01736 0.01729 2.07724 A21 1.98908 0.00041 0.00000 0.00367 0.00364 1.99273 A22 2.10592 0.00199 0.00000 -0.01351 -0.01369 2.09223 A23 2.05326 -0.00135 0.00000 0.01209 0.01209 2.06535 A24 2.05010 -0.00074 0.00000 -0.00067 -0.00050 2.04960 A25 1.78412 0.00061 0.00000 0.01791 0.01801 1.80213 A26 1.65601 -0.00224 0.00000 0.01358 0.01340 1.66941 A27 1.72311 0.00158 0.00000 -0.00611 -0.00598 1.71713 A28 2.05271 0.00060 0.00000 -0.00250 -0.00283 2.04988 A29 2.11228 -0.00080 0.00000 -0.00740 -0.00742 2.10485 A30 2.00020 0.00018 0.00000 -0.00294 -0.00298 1.99722 D1 1.00545 -0.00105 0.00000 0.03439 0.03422 1.03966 D2 -1.74265 -0.00032 0.00000 0.08410 0.08387 -1.65878 D3 2.98507 -0.00041 0.00000 -0.00705 -0.00706 2.97801 D4 0.23698 0.00033 0.00000 0.04266 0.04259 0.27957 D5 -0.72380 -0.00001 0.00000 -0.00391 -0.00396 -0.72776 D6 2.81130 0.00073 0.00000 0.04579 0.04569 2.85698 D7 0.22813 -0.00050 0.00000 -0.02794 -0.02785 0.20028 D8 -1.85988 -0.00060 0.00000 -0.03333 -0.03331 -1.89319 D9 2.40152 -0.00058 0.00000 -0.03215 -0.03204 2.36949 D10 -1.94276 -0.00055 0.00000 -0.00738 -0.00759 -1.95035 D11 2.25242 -0.00065 0.00000 -0.01276 -0.01305 2.23937 D12 0.23064 -0.00063 0.00000 -0.01159 -0.01178 0.21886 D13 2.33606 -0.00082 0.00000 -0.01435 -0.01426 2.32181 D14 0.24806 -0.00092 0.00000 -0.01974 -0.01972 0.22834 D15 -1.77373 -0.00089 0.00000 -0.01856 -0.01845 -1.79217 D16 -1.23478 0.00204 0.00000 0.00340 0.00328 -1.23150 D17 -3.13527 -0.00017 0.00000 0.01319 0.01310 -3.12217 D18 0.52809 0.00187 0.00000 0.01723 0.01718 0.54527 D19 1.51535 0.00106 0.00000 -0.04692 -0.04703 1.46832 D20 -0.38514 -0.00115 0.00000 -0.03713 -0.03722 -0.42235 D21 -3.00497 0.00089 0.00000 -0.03309 -0.03313 -3.03809 D22 0.24759 -0.00115 0.00000 -0.03912 -0.03901 0.20858 D23 2.37006 -0.00176 0.00000 -0.06681 -0.06678 2.30328 D24 -1.90703 -0.00138 0.00000 -0.06642 -0.06633 -1.97336 D25 2.43186 -0.00089 0.00000 -0.05688 -0.05690 2.37496 D26 -1.72886 -0.00150 0.00000 -0.08457 -0.08467 -1.81353 D27 0.27724 -0.00112 0.00000 -0.08418 -0.08422 0.19302 D28 -1.84267 0.00000 0.00000 -0.04109 -0.04096 -1.88362 D29 0.27980 -0.00061 0.00000 -0.06878 -0.06872 0.21107 D30 2.28590 -0.00023 0.00000 -0.06839 -0.06828 2.21762 D31 1.00309 -0.00121 0.00000 -0.00039 -0.00035 1.00274 D32 -1.72487 -0.00075 0.00000 0.00513 0.00517 -1.71970 D33 -0.74670 -0.00054 0.00000 0.01077 0.01091 -0.73580 D34 2.80852 -0.00008 0.00000 0.01629 0.01642 2.82495 D35 2.96767 0.00042 0.00000 0.01958 0.01978 2.98745 D36 0.23971 0.00088 0.00000 0.02509 0.02529 0.26501 D37 -1.22355 0.00214 0.00000 0.03149 0.03167 -1.19188 D38 0.56044 0.00006 0.00000 0.05706 0.05707 0.61751 D39 -3.11105 0.00008 0.00000 0.02962 0.02967 -3.08139 D40 1.50513 0.00153 0.00000 0.02891 0.02912 1.53425 D41 -2.99407 -0.00055 0.00000 0.05448 0.05453 -2.93954 D42 -0.38238 -0.00052 0.00000 0.02704 0.02713 -0.35525 Item Value Threshold Converged? Maximum Force 0.005736 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.098839 0.001800 NO RMS Displacement 0.032009 0.001200 NO Predicted change in Energy=-3.682105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136456 3.807797 1.508960 2 6 0 1.914870 2.450072 1.675013 3 6 0 2.050601 1.578919 0.609520 4 6 0 0.412175 2.069952 -0.564703 5 6 0 -0.079713 3.257935 -0.033117 6 6 0 0.743408 4.364681 0.057302 7 1 0 1.875146 4.470971 2.313458 8 1 0 1.260762 2.148939 2.473913 9 1 0 -0.923105 3.207830 0.641820 10 1 0 1.462623 4.513030 -0.728214 11 1 0 0.393163 5.270393 0.515680 12 1 0 2.965382 4.144275 0.914389 13 1 0 1.861326 0.528841 0.734895 14 1 0 2.773226 1.819100 -0.149508 15 1 0 1.033645 2.116824 -1.439877 16 1 0 -0.188047 1.181470 -0.498419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385674 0.000000 3 C 2.405048 1.382970 0.000000 4 C 3.208321 2.723768 2.074693 0.000000 5 C 2.755314 2.747493 2.787529 1.391345 0.000000 6 C 2.087586 2.766775 3.126367 2.400497 1.382241 7 H 1.074849 2.119723 3.361273 4.023554 3.286236 8 H 2.109451 1.075537 2.103504 3.155871 3.051548 9 H 3.236171 3.113806 3.390770 2.129186 1.081370 10 H 2.440564 3.199348 3.277843 2.664359 2.106472 11 H 2.482914 3.407911 4.047578 3.377930 2.138873 12 H 1.074175 2.133647 2.740587 3.606854 3.309981 13 H 3.380299 2.139583 1.074341 2.482744 3.435903 14 H 2.666628 2.112765 1.075172 2.410369 3.197351 15 H 3.573685 3.254252 2.350228 1.074408 2.126188 16 H 4.041099 3.279546 2.529238 1.074273 2.130716 6 7 8 9 10 6 C 0.000000 7 H 2.526335 0.000000 8 H 3.319214 2.407291 0.000000 9 H 2.111215 3.495727 3.040903 0.000000 10 H 1.075320 3.069806 3.985385 3.045035 0.000000 11 H 1.073823 2.463200 3.785615 2.450028 1.806825 12 H 2.391725 1.803536 3.052739 4.008935 2.256637 13 H 4.052474 4.246463 2.451444 3.865062 4.263029 14 H 3.262348 3.728964 3.046092 4.027112 3.051203 15 H 2.716366 4.509730 3.920506 3.058207 2.536196 16 H 3.362926 4.794188 3.445258 2.438564 3.725160 11 12 13 14 15 11 H 0.000000 12 H 2.836093 0.000000 13 H 4.968488 3.784511 0.000000 14 H 4.244832 2.564223 1.810662 0.000000 15 H 3.765557 3.658516 2.817158 2.186284 0.000000 16 H 4.252705 4.551743 2.479298 3.049172 1.803819 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 -1.144815 1.133046 0.085554 2 6 0 -1.356685 -0.137333 -0.425660 3 6 0 -0.937507 -1.255836 0.271367 4 6 0 1.125520 -1.133867 0.088624 5 6 0 1.376748 0.139910 -0.411595 6 6 0 0.930453 1.251123 0.278780 7 1 0 -1.343402 1.978857 -0.547271 8 1 0 -1.452492 -0.232321 -1.492702 9 1 0 1.549948 0.249414 -1.473372 10 1 0 0.939611 1.203981 1.353027 11 1 0 1.069352 2.236913 -0.123738 12 1 0 -1.303084 1.320524 1.131333 13 1 0 -1.086224 -2.239610 -0.133947 14 1 0 -0.929946 -1.207355 1.345419 15 1 0 1.244719 -1.304987 1.142598 16 1 0 1.349241 -1.987674 -0.523768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5517238 3.8924778 2.4553856 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 230.4796237304 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= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 -0.000737 0.005716 0.032168 Ang= -3.75 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=4724604. 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) = -231.600173436 A.U. after 13 cycles NFock= 13 Conv=0.93D-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 0.000805795 -0.001430055 0.004438911 2 6 0.003263034 0.001918310 -0.002209321 3 6 -0.000934330 -0.001275031 0.003011788 4 6 -0.004130481 0.002871347 -0.002229146 5 6 0.000243623 -0.001617381 0.000365912 6 6 -0.005989839 0.002238126 -0.002614936 7 1 0.001482077 0.000149811 0.000379596 8 1 0.001438512 -0.000653235 0.001602084 9 1 0.003173033 -0.001086703 -0.002258139 10 1 0.002830925 0.000168894 0.002206513 11 1 -0.002018234 0.000007003 -0.001068000 12 1 -0.000551353 -0.001095491 -0.001884769 13 1 0.000416431 0.000355106 0.001111505 14 1 0.000770200 -0.001159190 0.000479783 15 1 0.000173578 0.000412580 -0.000233011 16 1 -0.000972972 0.000195910 -0.001098770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989839 RMS 0.001974262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005073212 RMS 0.001368114 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 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 --- -0.18537 0.00498 0.01047 0.01542 0.01634 Eigenvalues --- 0.02360 0.02398 0.02489 0.02856 0.03083 Eigenvalues --- 0.03804 0.04704 0.05389 0.05534 0.05719 Eigenvalues --- 0.06073 0.06300 0.06397 0.06820 0.07646 Eigenvalues --- 0.07984 0.08893 0.09618 0.11240 0.14430 Eigenvalues --- 0.17059 0.19613 0.28761 0.32375 0.32818 Eigenvalues --- 0.34901 0.35054 0.35233 0.35499 0.35714 Eigenvalues --- 0.35878 0.35924 0.36029 0.39834 0.41952 Eigenvalues --- 0.44959 0.763631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61603 -0.50948 -0.24683 -0.23073 0.20313 R1 D17 D35 D20 D4 1 0.20083 0.12053 -0.11680 0.11163 0.10536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05406 0.20083 0.00111 -0.18537 2 R2 -0.58494 -0.50948 -0.00045 0.00498 3 R3 0.00397 -0.00323 0.00047 0.01047 4 R4 0.00289 -0.00285 -0.00014 0.01542 5 R5 -0.05183 -0.23073 0.00040 0.01634 6 R6 -0.00011 0.00613 -0.00024 0.02360 7 R7 0.57988 0.61603 0.00033 0.02398 8 R8 -0.00422 0.00043 0.00024 0.02489 9 R9 -0.00313 0.00229 -0.00011 0.02856 10 R10 -0.05493 -0.24683 -0.00077 0.03083 11 R11 -0.00313 0.00249 -0.00196 0.03804 12 R12 -0.00422 0.00045 -0.00082 0.04704 13 R13 0.05211 0.20313 0.00094 0.05389 14 R14 -0.00007 -0.00882 -0.00009 0.05534 15 R15 0.00289 -0.00273 0.00006 0.05719 16 R16 0.00397 -0.00321 -0.00190 0.06073 17 A1 0.11002 0.08393 -0.00005 0.06300 18 A2 -0.04160 -0.02566 -0.00026 0.06397 19 A3 -0.02065 -0.04356 0.00007 0.06820 20 A4 0.04289 0.00840 0.00018 0.07646 21 A5 0.00032 0.02879 -0.00057 0.07984 22 A6 -0.02243 0.00270 0.00118 0.08893 23 A7 -0.01151 0.00595 0.00121 0.09618 24 A8 -0.00133 -0.00139 0.00001 0.11240 25 A9 0.01208 -0.00799 -0.00034 0.14430 26 A10 -0.10750 -0.08384 0.00138 0.17059 27 A11 0.04360 0.03332 -0.00134 0.19613 28 A12 0.01369 0.02827 -0.00081 0.28761 29 A13 -0.04394 -0.01349 0.00363 0.32375 30 A14 -0.00169 -0.01674 -0.00144 0.32818 31 A15 0.02182 -0.00332 -0.00010 0.34901 32 A16 -0.10787 -0.10085 -0.00001 0.35054 33 A17 -0.00400 -0.02868 -0.00004 0.35233 34 A18 -0.04178 -0.02575 -0.00039 0.35499 35 A19 0.01948 0.04332 -0.00011 0.35714 36 A20 0.04586 0.05317 0.00066 0.35878 37 A21 0.02246 -0.00996 0.00046 0.35924 38 A22 0.01033 0.03694 0.00007 0.36029 39 A23 0.00106 -0.01825 -0.00035 0.39834 40 A24 -0.01190 -0.02164 -0.00022 0.41952 41 A25 0.11111 0.08817 0.00180 0.44959 42 A26 -0.00113 0.03577 0.01122 0.76363 43 A27 0.04362 -0.01498 0.000001000.00000 44 A28 -0.01589 -0.03400 0.000001000.00000 45 A29 -0.04539 -0.02681 0.000001000.00000 46 A30 -0.02301 0.00213 0.000001000.00000 47 D1 0.05656 0.03999 0.000001000.00000 48 D2 0.05531 0.05052 0.000001000.00000 49 D3 0.16394 0.09483 0.000001000.00000 50 D4 0.16269 0.10536 0.000001000.00000 51 D5 -0.00588 -0.03201 0.000001000.00000 52 D6 -0.00713 -0.02148 0.000001000.00000 53 D7 0.00994 -0.00343 0.000001000.00000 54 D8 -0.00065 -0.00128 0.000001000.00000 55 D9 0.01532 -0.00832 0.000001000.00000 56 D10 -0.00589 -0.01194 0.000001000.00000 57 D11 -0.01648 -0.00979 0.000001000.00000 58 D12 -0.00051 -0.01683 0.000001000.00000 59 D13 0.01093 -0.02285 0.000001000.00000 60 D14 0.00033 -0.02070 0.000001000.00000 61 D15 0.01631 -0.02773 0.000001000.00000 62 D16 0.05656 0.05980 0.000001000.00000 63 D17 0.16697 0.12053 0.000001000.00000 64 D18 -0.00407 0.00012 0.000001000.00000 65 D19 0.05455 0.05090 0.000001000.00000 66 D20 0.16496 0.11163 0.000001000.00000 67 D21 -0.00608 -0.00878 0.000001000.00000 68 D22 -0.00851 -0.01577 0.000001000.00000 69 D23 -0.00826 0.00274 0.000001000.00000 70 D24 0.00902 -0.01752 0.000001000.00000 71 D25 -0.01409 -0.01323 0.000001000.00000 72 D26 -0.01384 0.00527 0.000001000.00000 73 D27 0.00344 -0.01499 0.000001000.00000 74 D28 0.00066 -0.02250 0.000001000.00000 75 D29 0.00090 -0.00399 0.000001000.00000 76 D30 0.01818 -0.02425 0.000001000.00000 77 D31 -0.06153 -0.03983 0.000001000.00000 78 D32 -0.05732 -0.02671 0.000001000.00000 79 D33 0.00067 0.03888 0.000001000.00000 80 D34 0.00488 0.05200 0.000001000.00000 81 D35 -0.16788 -0.11680 0.000001000.00000 82 D36 -0.16367 -0.10368 0.000001000.00000 83 D37 -0.05040 -0.04485 0.000001000.00000 84 D38 0.00817 0.03721 0.000001000.00000 85 D39 -0.16235 -0.07611 0.000001000.00000 86 D40 -0.05159 -0.05722 0.000001000.00000 87 D41 0.00698 0.02484 0.000001000.00000 88 D42 -0.16354 -0.08848 0.000001000.00000 RFO step: Lambda0=6.633636413D-06 Lambda=-5.65244062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464260 RMS(Int)= 0.00018796 Iteration 2 RMS(Cart)= 0.00017937 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61854 -0.00099 0.00000 0.00321 0.00327 2.62181 R2 3.94497 0.00493 0.00000 0.00186 0.00185 3.94681 R3 2.03117 0.00002 0.00000 0.00043 0.00043 2.03161 R4 2.02990 0.00027 0.00000 0.00069 0.00069 2.03059 R5 2.61343 -0.00067 0.00000 0.00666 0.00670 2.62014 R6 2.03247 0.00050 0.00000 0.00790 0.00790 2.04037 R7 3.92060 0.00507 0.00000 -0.01929 -0.01928 3.90133 R8 2.03021 -0.00029 0.00000 -0.00046 -0.00046 2.02975 R9 2.03178 -0.00008 0.00000 -0.00071 -0.00071 2.03107 R10 2.62926 -0.00226 0.00000 -0.00506 -0.00511 2.62415 R11 2.03034 0.00031 0.00000 0.00057 0.00057 2.03090 R12 2.03008 0.00031 0.00000 0.00056 0.00056 2.03064 R13 2.61206 -0.00029 0.00000 -0.00337 -0.00343 2.60863 R14 2.04349 -0.00383 0.00000 -0.00315 -0.00315 2.04034 R15 2.03206 0.00030 0.00000 0.00056 0.00056 2.03262 R16 2.02923 0.00021 0.00000 0.00059 0.00059 2.02982 A1 1.81110 0.00014 0.00000 0.01456 0.01465 1.82576 A2 2.06687 -0.00080 0.00000 -0.00588 -0.00612 2.06076 A3 2.09054 0.00042 0.00000 -0.00239 -0.00240 2.08814 A4 1.76568 0.00181 0.00000 0.01532 0.01526 1.78094 A5 1.61730 -0.00190 0.00000 -0.01176 -0.01173 1.60557 A6 1.99175 0.00038 0.00000 -0.00185 -0.00183 1.98992 A7 2.10504 0.00153 0.00000 -0.01864 -0.01869 2.08635 A8 2.04947 -0.00109 0.00000 0.00441 0.00429 2.05376 A9 2.04384 -0.00043 0.00000 0.00494 0.00482 2.04866 A10 1.78181 0.00143 0.00000 0.02547 0.02558 1.80739 A11 2.10422 -0.00053 0.00000 0.00076 0.00071 2.10493 A12 2.05912 -0.00035 0.00000 0.00618 0.00629 2.06541 A13 1.72971 0.00136 0.00000 -0.00429 -0.00447 1.72525 A14 1.64922 -0.00120 0.00000 -0.02080 -0.02090 1.62833 A15 2.00329 0.00003 0.00000 -0.00826 -0.00836 1.99493 A16 1.83904 -0.00067 0.00000 -0.01251 -0.01247 1.82657 A17 1.58535 -0.00026 0.00000 0.00486 0.00487 1.59022 A18 1.78295 0.00168 0.00000 -0.00009 -0.00009 1.78286 A19 2.06970 0.00045 0.00000 0.00773 0.00776 2.07746 A20 2.07724 -0.00081 0.00000 0.00177 0.00170 2.07894 A21 1.99273 -0.00001 0.00000 -0.00481 -0.00482 1.98790 A22 2.09223 0.00234 0.00000 0.01070 0.01067 2.10290 A23 2.06535 -0.00198 0.00000 -0.00546 -0.00552 2.05982 A24 2.04960 -0.00023 0.00000 0.00096 0.00090 2.05050 A25 1.80213 0.00053 0.00000 -0.00880 -0.00883 1.79330 A26 1.66941 -0.00304 0.00000 -0.01770 -0.01757 1.65184 A27 1.71713 0.00178 0.00000 0.00805 0.00807 1.72520 A28 2.04988 0.00054 0.00000 0.01617 0.01606 2.06594 A29 2.10485 -0.00034 0.00000 -0.00427 -0.00431 2.10055 A30 1.99722 0.00011 0.00000 -0.00223 -0.00225 1.99497 D1 1.03966 -0.00178 0.00000 -0.01826 -0.01817 1.02149 D2 -1.65878 -0.00167 0.00000 0.00322 0.00326 -1.65552 D3 2.97801 0.00016 0.00000 0.00764 0.00766 2.98567 D4 0.27957 0.00026 0.00000 0.02913 0.02908 0.30865 D5 -0.72776 0.00028 0.00000 -0.01239 -0.01235 -0.74011 D6 2.85698 0.00038 0.00000 0.00909 0.00908 2.86606 D7 0.20028 -0.00125 0.00000 -0.01834 -0.01817 0.18211 D8 -1.89319 -0.00095 0.00000 -0.02742 -0.02737 -1.92056 D9 2.36949 -0.00075 0.00000 -0.02284 -0.02274 2.34674 D10 -1.95035 -0.00118 0.00000 -0.02409 -0.02411 -1.97445 D11 2.23937 -0.00089 0.00000 -0.03317 -0.03331 2.20606 D12 0.21886 -0.00068 0.00000 -0.02859 -0.02868 0.19018 D13 2.32181 -0.00137 0.00000 -0.02157 -0.02149 2.30031 D14 0.22834 -0.00108 0.00000 -0.03065 -0.03069 0.19764 D15 -1.79217 -0.00087 0.00000 -0.02608 -0.02607 -1.81824 D16 -1.23150 0.00243 0.00000 0.02534 0.02527 -1.20623 D17 -3.12217 -0.00003 0.00000 0.01267 0.01258 -3.10959 D18 0.54527 0.00173 0.00000 0.01781 0.01784 0.56311 D19 1.46832 0.00216 0.00000 0.00382 0.00380 1.47212 D20 -0.42235 -0.00029 0.00000 -0.00885 -0.00889 -0.43124 D21 -3.03809 0.00146 0.00000 -0.00371 -0.00363 -3.04173 D22 0.20858 -0.00102 0.00000 -0.00835 -0.00845 0.20014 D23 2.30328 -0.00075 0.00000 -0.00084 -0.00093 2.30235 D24 -1.97336 -0.00062 0.00000 -0.00461 -0.00471 -1.97807 D25 2.37496 -0.00061 0.00000 -0.00048 -0.00052 2.37444 D26 -1.81353 -0.00033 0.00000 0.00704 0.00700 -1.80653 D27 0.19302 -0.00020 0.00000 0.00326 0.00322 0.19624 D28 -1.88362 -0.00061 0.00000 -0.01418 -0.01409 -1.89772 D29 0.21107 -0.00034 0.00000 -0.00666 -0.00658 0.20450 D30 2.21762 -0.00021 0.00000 -0.01044 -0.01036 2.20726 D31 1.00274 -0.00068 0.00000 0.01880 0.01873 1.02147 D32 -1.71970 -0.00093 0.00000 0.00242 0.00240 -1.71730 D33 -0.73580 -0.00014 0.00000 0.01760 0.01758 -0.71822 D34 2.82495 -0.00039 0.00000 0.00123 0.00125 2.82620 D35 2.98745 0.00052 0.00000 0.01055 0.01051 2.99796 D36 0.26501 0.00027 0.00000 -0.00582 -0.00582 0.25919 D37 -1.19188 0.00143 0.00000 -0.00514 -0.00511 -1.19699 D38 0.61751 -0.00166 0.00000 -0.02538 -0.02547 0.59204 D39 -3.08139 -0.00100 0.00000 -0.00709 -0.00708 -3.08847 D40 1.53425 0.00127 0.00000 0.00955 0.00961 1.54386 D41 -2.93954 -0.00182 0.00000 -0.01069 -0.01075 -2.95029 D42 -0.35525 -0.00116 0.00000 0.00761 0.00764 -0.34761 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.049338 0.001800 NO RMS Displacement 0.014643 0.001200 NO Predicted change in Energy=-2.834151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135270 3.807608 1.504522 2 6 0 1.919911 2.449891 1.691892 3 6 0 2.036271 1.584303 0.615023 4 6 0 0.418800 2.069349 -0.572686 5 6 0 -0.070028 3.252446 -0.034488 6 6 0 0.738729 4.367484 0.055967 7 1 0 1.898017 4.473954 2.314145 8 1 0 1.268625 2.152327 2.500022 9 1 0 -0.914918 3.194031 0.635217 10 1 0 1.472211 4.530644 -0.713661 11 1 0 0.374054 5.266568 0.516863 12 1 0 2.956174 4.136200 0.893965 13 1 0 1.844652 0.534191 0.734338 14 1 0 2.749939 1.819166 -0.153547 15 1 0 1.045500 2.112832 -1.444668 16 1 0 -0.181291 1.180033 -0.511789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387402 0.000000 3 C 2.396684 1.386517 0.000000 4 C 3.206651 2.743440 2.064493 0.000000 5 C 2.745924 2.753968 2.764246 1.388643 0.000000 6 C 2.088564 2.783632 3.121258 2.403951 1.380427 7 H 1.075079 2.117667 3.355028 4.037822 3.298691 8 H 2.117085 1.079718 2.113091 3.189141 3.070178 9 H 3.230451 3.115536 3.361718 2.121967 1.079702 10 H 2.425441 3.211955 3.280928 2.680956 2.115081 11 H 2.491168 3.421117 4.041247 3.378066 2.134921 12 H 1.074540 2.134050 2.726941 3.586253 3.286479 13 H 3.375338 2.143007 1.074100 2.469429 3.412624 14 H 2.660999 2.119529 1.074794 2.381696 3.165545 15 H 3.571777 3.273563 2.345910 1.074708 2.128786 16 H 4.041797 3.299061 2.520064 1.074570 2.129576 6 7 8 9 10 6 C 0.000000 7 H 2.540601 0.000000 8 H 3.340825 2.412600 0.000000 9 H 2.108807 3.517045 3.054587 0.000000 10 H 1.075614 3.058126 4.003198 3.050310 0.000000 11 H 1.074135 2.486146 3.798904 2.443535 1.806024 12 H 2.381763 1.802966 3.059901 3.992491 2.223104 13 H 4.046899 4.245041 2.463293 3.834032 4.266973 14 H 3.253119 3.723329 3.057240 3.992941 3.049332 15 H 2.725705 4.519996 3.951193 3.055840 2.561693 16 H 3.365803 4.812416 3.481181 2.431054 3.741847 11 12 13 14 15 11 H 0.000000 12 H 2.843815 0.000000 13 H 4.960378 3.772987 0.000000 14 H 4.240148 2.551168 1.805283 0.000000 15 H 3.774189 3.635093 2.806924 2.158319 0.000000 16 H 4.250448 4.534177 2.464628 3.021413 1.801498 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 -1.178767 1.090718 0.096104 2 6 0 -1.368898 -0.182212 -0.421954 3 6 0 -0.882217 -1.281241 0.269209 4 6 0 1.166287 -1.096359 0.091498 5 6 0 1.360971 0.181284 -0.416494 6 6 0 0.893621 1.285595 0.267361 7 1 0 -1.432723 1.932074 -0.523107 8 1 0 -1.477929 -0.276977 -1.491965 9 1 0 1.524426 0.285328 -1.478669 10 1 0 0.895000 1.259176 1.342650 11 1 0 1.002191 2.269006 -0.150828 12 1 0 -1.319505 1.263140 1.147341 13 1 0 -0.994000 -2.271936 -0.130436 14 1 0 -0.855281 -1.237811 1.342788 15 1 0 1.293841 -1.263581 1.145425 16 1 0 1.417998 -1.945129 -0.517545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573702 3.8930369 2.4559799 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 230.5199238533 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.000761 -0.003398 -0.017158 Ang= 2.01 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=4724606. 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) = -231.600433358 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.003023810 -0.002628686 0.008596389 2 6 -0.000055203 0.003145040 -0.006198386 3 6 -0.001344902 -0.003592280 0.003152940 4 6 -0.001632931 0.000022308 -0.001386425 5 6 -0.001262196 0.000851443 -0.002045309 6 6 -0.005349632 0.002514433 -0.001268621 7 1 0.000704559 0.001047767 -0.000472609 8 1 0.003889604 0.000046523 -0.000602229 9 1 0.002377088 -0.000514790 -0.001333048 10 1 0.000934730 -0.000607276 0.001224748 11 1 -0.001572100 -0.000207680 -0.000738934 12 1 -0.000727035 -0.001422037 -0.001392517 13 1 0.000703895 -0.000101729 0.001767073 14 1 0.002042444 -0.000432595 0.001800395 15 1 -0.000481385 0.001238270 -0.000243271 16 1 -0.001250746 0.000641289 -0.000860196 ------------------------------------------------------------------- Cartesian Forces: Max 0.008596389 RMS 0.002334640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005736849 RMS 0.001411688 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 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 --- -0.18499 -0.00200 0.01127 0.01603 0.01684 Eigenvalues --- 0.02386 0.02412 0.02648 0.02867 0.03240 Eigenvalues --- 0.04268 0.04869 0.05440 0.05534 0.05720 Eigenvalues --- 0.06115 0.06304 0.06702 0.06914 0.07653 Eigenvalues --- 0.08383 0.09120 0.09578 0.11221 0.14637 Eigenvalues --- 0.17038 0.19586 0.28738 0.32223 0.32813 Eigenvalues --- 0.34901 0.35054 0.35233 0.35507 0.35715 Eigenvalues --- 0.35880 0.35932 0.36033 0.39869 0.41984 Eigenvalues --- 0.44955 0.758381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61617 -0.50997 -0.24580 -0.23140 0.20336 R1 D17 D35 D20 D36 1 0.20032 0.11990 -0.11755 0.11350 -0.10288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05401 0.20032 -0.00011 -0.18499 2 R2 -0.58554 -0.50997 -0.00151 -0.00200 3 R3 0.00394 -0.00325 0.00007 0.01127 4 R4 0.00286 -0.00297 -0.00008 0.01603 5 R5 -0.05234 -0.23140 0.00004 0.01684 6 R6 -0.00010 0.00509 0.00012 0.02386 7 R7 0.57923 0.61617 0.00007 0.02412 8 R8 -0.00425 0.00054 0.00045 0.02648 9 R9 -0.00316 0.00239 0.00019 0.02867 10 R10 -0.05460 -0.24580 -0.00026 0.03240 11 R11 -0.00316 0.00242 0.00027 0.04268 12 R12 -0.00425 0.00041 -0.00014 0.04869 13 R13 0.05193 0.20336 0.00000 0.05440 14 R14 -0.00010 -0.00832 0.00032 0.05534 15 R15 0.00286 -0.00290 -0.00030 0.05720 16 R16 0.00393 -0.00329 -0.00041 0.06115 17 A1 0.11066 0.08295 -0.00006 0.06304 18 A2 -0.04456 -0.02642 -0.00063 0.06702 19 A3 -0.02052 -0.04388 -0.00070 0.06914 20 A4 0.04312 0.00775 0.00009 0.07653 21 A5 0.00006 0.02938 -0.00085 0.08383 22 A6 -0.02294 0.00197 -0.00088 0.09120 23 A7 -0.01125 0.00734 0.00013 0.09578 24 A8 -0.00116 -0.00127 0.00024 0.11221 25 A9 0.01137 -0.00867 0.00171 0.14637 26 A10 -0.10779 -0.08574 0.00030 0.17038 27 A11 0.04495 0.03432 -0.00014 0.19586 28 A12 0.01345 0.02731 -0.00004 0.28738 29 A13 -0.04345 -0.01303 0.00122 0.32223 30 A14 -0.00126 -0.01440 0.00004 0.32813 31 A15 0.02111 -0.00337 -0.00012 0.34901 32 A16 -0.10726 -0.10018 -0.00002 0.35054 33 A17 -0.00383 -0.02612 -0.00011 0.35233 34 A18 -0.04191 -0.02667 0.00030 0.35507 35 A19 0.01934 0.04258 0.00012 0.35715 36 A20 0.04470 0.05165 -0.00003 0.35880 37 A21 0.02212 -0.00997 -0.00024 0.35932 38 A22 0.00995 0.03618 -0.00024 0.36033 39 A23 0.00148 -0.01767 -0.00071 0.39869 40 A24 -0.01201 -0.02191 0.00163 0.41984 41 A25 0.11103 0.08738 0.00214 0.44955 42 A26 -0.00191 0.03689 0.01254 0.75838 43 A27 0.04352 -0.01570 0.000001000.00000 44 A28 -0.01444 -0.03337 0.000001000.00000 45 A29 -0.04437 -0.02616 0.000001000.00000 46 A30 -0.02201 0.00289 0.000001000.00000 47 D1 0.05547 0.04129 0.000001000.00000 48 D2 0.05482 0.04962 0.000001000.00000 49 D3 0.16238 0.09446 0.000001000.00000 50 D4 0.16172 0.10280 0.000001000.00000 51 D5 -0.00660 -0.03006 0.000001000.00000 52 D6 -0.00726 -0.02172 0.000001000.00000 53 D7 0.00966 -0.00373 0.000001000.00000 54 D8 0.00017 0.00000 0.000001000.00000 55 D9 0.01599 -0.00817 0.000001000.00000 56 D10 -0.00753 -0.01326 0.000001000.00000 57 D11 -0.01702 -0.00953 0.000001000.00000 58 D12 -0.00120 -0.01770 0.000001000.00000 59 D13 0.01017 -0.02376 0.000001000.00000 60 D14 0.00068 -0.02003 0.000001000.00000 61 D15 0.01650 -0.02820 0.000001000.00000 62 D16 0.05727 0.05861 0.000001000.00000 63 D17 0.16734 0.11990 0.000001000.00000 64 D18 -0.00399 -0.00017 0.000001000.00000 65 D19 0.05469 0.05221 0.000001000.00000 66 D20 0.16475 0.11350 0.000001000.00000 67 D21 -0.00658 -0.00658 0.000001000.00000 68 D22 -0.00760 -0.01587 0.000001000.00000 69 D23 -0.00744 0.00291 0.000001000.00000 70 D24 0.00935 -0.01701 0.000001000.00000 71 D25 -0.01436 -0.01419 0.000001000.00000 72 D26 -0.01420 0.00458 0.000001000.00000 73 D27 0.00259 -0.01533 0.000001000.00000 74 D28 0.00099 -0.02229 0.000001000.00000 75 D29 0.00116 -0.00351 0.000001000.00000 76 D30 0.01794 -0.02342 0.000001000.00000 77 D31 -0.06241 -0.03906 0.000001000.00000 78 D32 -0.05799 -0.02439 0.000001000.00000 79 D33 0.00040 0.03780 0.000001000.00000 80 D34 0.00481 0.05247 0.000001000.00000 81 D35 -0.16880 -0.11755 0.000001000.00000 82 D36 -0.16439 -0.10288 0.000001000.00000 83 D37 -0.05071 -0.04606 0.000001000.00000 84 D38 0.00893 0.03881 0.000001000.00000 85 D39 -0.16220 -0.07580 0.000001000.00000 86 D40 -0.05212 -0.05980 0.000001000.00000 87 D41 0.00753 0.02507 0.000001000.00000 88 D42 -0.16360 -0.08954 0.000001000.00000 RFO step: Lambda0=6.960958901D-08 Lambda=-2.88213054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09536222 RMS(Int)= 0.00397406 Iteration 2 RMS(Cart)= 0.00489751 RMS(Int)= 0.00099614 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00099613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62181 -0.00184 0.00000 -0.00735 -0.00773 2.61408 R2 3.94681 0.00574 0.00000 -0.00336 -0.00335 3.94346 R3 2.03161 0.00014 0.00000 -0.00171 -0.00171 2.02990 R4 2.03059 -0.00020 0.00000 0.00300 0.00300 2.03359 R5 2.62014 -0.00162 0.00000 -0.00530 -0.00490 2.61524 R6 2.04037 -0.00281 0.00000 -0.00431 -0.00431 2.03606 R7 3.90133 0.00542 0.00000 -0.04529 -0.04534 3.85599 R8 2.02975 0.00017 0.00000 0.00038 0.00038 2.03013 R9 2.03107 -0.00003 0.00000 0.00104 0.00104 2.03211 R10 2.62415 0.00006 0.00000 0.02230 0.02192 2.64607 R11 2.03090 -0.00003 0.00000 -0.00058 -0.00058 2.03033 R12 2.03064 0.00012 0.00000 0.00142 0.00142 2.03206 R13 2.60863 -0.00087 0.00000 -0.00084 -0.00041 2.60822 R14 2.04034 -0.00266 0.00000 0.00011 0.00011 2.04045 R15 2.03262 -0.00033 0.00000 -0.00517 -0.00517 2.02744 R16 2.02982 0.00004 0.00000 0.00053 0.00053 2.03035 A1 1.82576 -0.00086 0.00000 -0.01110 -0.01429 1.81147 A2 2.06076 0.00081 0.00000 0.06587 0.06657 2.12732 A3 2.08814 -0.00047 0.00000 -0.03603 -0.03599 2.05215 A4 1.78094 0.00058 0.00000 -0.05084 -0.04870 1.73224 A5 1.60557 -0.00068 0.00000 0.04217 0.04346 1.64903 A6 1.98992 0.00017 0.00000 -0.02236 -0.02208 1.96784 A7 2.08635 0.00392 0.00000 0.01714 0.01458 2.10093 A8 2.05376 -0.00200 0.00000 -0.02689 -0.02717 2.02659 A9 2.04866 -0.00139 0.00000 -0.02060 -0.02054 2.02812 A10 1.80739 -0.00024 0.00000 0.00716 0.00437 1.81177 A11 2.10493 -0.00010 0.00000 0.01431 0.01439 2.11933 A12 2.06541 -0.00151 0.00000 -0.00535 -0.00518 2.06023 A13 1.72525 0.00202 0.00000 -0.01645 -0.01463 1.71061 A14 1.62833 0.00080 0.00000 0.03727 0.03751 1.66583 A15 1.99493 0.00033 0.00000 -0.02371 -0.02382 1.97111 A16 1.82657 -0.00010 0.00000 -0.00095 -0.00500 1.82158 A17 1.59022 0.00013 0.00000 0.04303 0.04443 1.63465 A18 1.78286 0.00156 0.00000 -0.00677 -0.00555 1.77731 A19 2.07746 0.00012 0.00000 -0.00268 -0.00292 2.07455 A20 2.07894 -0.00128 0.00000 -0.02200 -0.02117 2.05777 A21 1.98790 0.00037 0.00000 0.00776 0.00723 1.99513 A22 2.10290 0.00218 0.00000 -0.00331 -0.00498 2.09791 A23 2.05982 -0.00158 0.00000 -0.00702 -0.00683 2.05299 A24 2.05050 -0.00070 0.00000 0.02047 0.02128 2.07178 A25 1.79330 0.00038 0.00000 0.00023 -0.00215 1.79115 A26 1.65184 -0.00192 0.00000 0.00451 0.00436 1.65620 A27 1.72520 0.00164 0.00000 -0.00183 -0.00014 1.72506 A28 2.06594 -0.00015 0.00000 0.01467 0.01524 2.08118 A29 2.10055 -0.00035 0.00000 -0.02165 -0.02166 2.07889 A30 1.99497 0.00042 0.00000 0.00633 0.00618 2.00115 D1 1.02149 -0.00040 0.00000 0.08445 0.08420 1.10570 D2 -1.65552 -0.00123 0.00000 0.16011 0.16040 -1.49512 D3 2.98567 0.00014 0.00000 0.04695 0.04585 3.03152 D4 0.30865 -0.00069 0.00000 0.12262 0.12204 0.43070 D5 -0.74011 0.00114 0.00000 0.05392 0.05423 -0.68588 D6 2.86606 0.00031 0.00000 0.12959 0.13043 2.99649 D7 0.18211 -0.00032 0.00000 -0.12845 -0.12779 0.05432 D8 -1.92056 0.00035 0.00000 -0.14531 -0.14467 -2.06523 D9 2.34674 0.00005 0.00000 -0.15245 -0.15191 2.19483 D10 -1.97445 -0.00112 0.00000 -0.17430 -0.17438 -2.14884 D11 2.20606 -0.00046 0.00000 -0.19116 -0.19126 2.01480 D12 0.19018 -0.00075 0.00000 -0.19830 -0.19851 -0.00833 D13 2.30031 -0.00120 0.00000 -0.15482 -0.15457 2.14575 D14 0.19764 -0.00054 0.00000 -0.17168 -0.17144 0.02620 D15 -1.81824 -0.00083 0.00000 -0.17883 -0.17869 -1.99693 D16 -1.20623 0.00142 0.00000 0.04644 0.04801 -1.15821 D17 -3.10959 -0.00089 0.00000 0.05534 0.05659 -3.05300 D18 0.56311 0.00169 0.00000 0.09318 0.09350 0.65661 D19 1.47212 0.00208 0.00000 -0.03069 -0.02997 1.44216 D20 -0.43124 -0.00023 0.00000 -0.02179 -0.02139 -0.45263 D21 -3.04173 0.00235 0.00000 0.01605 0.01552 -3.02620 D22 0.20014 -0.00163 0.00000 -0.14902 -0.14860 0.05154 D23 2.30235 -0.00149 0.00000 -0.13845 -0.13820 2.16415 D24 -1.97807 -0.00088 0.00000 -0.12069 -0.12023 -2.09830 D25 2.37444 -0.00102 0.00000 -0.13749 -0.13727 2.23717 D26 -1.80653 -0.00087 0.00000 -0.12692 -0.12687 -1.93340 D27 0.19624 -0.00026 0.00000 -0.10916 -0.10891 0.08733 D28 -1.89772 -0.00025 0.00000 -0.15653 -0.15642 -2.05414 D29 0.20450 -0.00010 0.00000 -0.14596 -0.14602 0.05848 D30 2.20726 0.00050 0.00000 -0.12820 -0.12805 2.07921 D31 1.02147 -0.00085 0.00000 0.09454 0.09402 1.11549 D32 -1.71730 -0.00038 0.00000 0.06200 0.06240 -1.65490 D33 -0.71822 -0.00099 0.00000 0.04449 0.04478 -0.67344 D34 2.82620 -0.00051 0.00000 0.01196 0.01316 2.83936 D35 2.99796 0.00038 0.00000 0.07382 0.07289 3.07086 D36 0.25919 0.00085 0.00000 0.04128 0.04127 0.30047 D37 -1.19699 0.00183 0.00000 0.04342 0.04523 -1.15176 D38 0.59204 -0.00027 0.00000 0.05408 0.05453 0.64657 D39 -3.08847 -0.00031 0.00000 0.05489 0.05602 -3.03245 D40 1.54386 0.00116 0.00000 0.06967 0.07082 1.61469 D41 -2.95029 -0.00094 0.00000 0.08033 0.08013 -2.87016 D42 -0.34761 -0.00098 0.00000 0.08115 0.08161 -0.26600 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.263220 0.001800 NO RMS Displacement 0.095613 0.001200 NO Predicted change in Energy=-1.918864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177779 3.808260 1.455943 2 6 0 1.917140 2.469509 1.686936 3 6 0 2.003557 1.551539 0.654895 4 6 0 0.484973 2.084648 -0.599436 5 6 0 -0.065127 3.230382 -0.011762 6 6 0 0.689834 4.379485 0.108941 7 1 0 2.022282 4.555292 2.211994 8 1 0 1.195588 2.252840 2.457187 9 1 0 -0.918349 3.099906 0.636980 10 1 0 1.372728 4.642748 -0.675540 11 1 0 0.287392 5.214694 0.651923 12 1 0 2.989526 4.050523 0.792298 13 1 0 1.727442 0.522899 0.795544 14 1 0 2.785862 1.679876 -0.071671 15 1 0 1.133747 2.197733 -1.448344 16 1 0 -0.112457 1.190694 -0.614778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383309 0.000000 3 C 2.401004 1.383924 0.000000 4 C 3.171910 2.725200 2.040502 0.000000 5 C 2.742031 2.719170 2.746343 1.400241 0.000000 6 C 2.086790 2.764843 3.165631 2.410403 1.380208 7 H 1.074174 2.153424 3.383407 4.046176 3.325321 8 H 2.094402 1.077436 2.095923 3.142643 2.939507 9 H 3.280011 3.088657 3.306856 2.128095 1.079758 10 H 2.426458 3.255863 3.423971 2.708833 2.121982 11 H 2.489592 3.356094 4.045237 3.376703 2.121849 12 H 1.076127 2.109501 2.689970 3.474819 3.263442 13 H 3.381202 2.149385 1.074300 2.434904 3.345969 14 H 2.689496 2.114450 1.075347 2.395091 3.245889 15 H 3.481190 3.243077 2.365957 1.074402 2.137155 16 H 4.047804 3.324533 2.493952 1.075319 2.127485 6 7 8 9 10 6 C 0.000000 7 H 2.495828 0.000000 8 H 3.208218 2.458623 0.000000 9 H 2.121886 3.639523 2.915373 0.000000 10 H 1.072876 2.960983 3.944238 3.058121 0.000000 11 H 1.074413 2.424556 3.585578 2.434412 1.807550 12 H 2.421523 1.790501 3.036731 4.024833 2.262590 13 H 4.052322 4.284094 2.456954 3.696798 4.388971 14 H 3.422549 3.750494 3.041773 4.029870 3.337696 15 H 2.717027 4.443609 3.906409 3.061632 2.575352 16 H 3.366872 4.885517 3.503727 2.421043 3.758476 11 12 13 14 15 11 H 0.000000 12 H 2.945594 0.000000 13 H 4.909920 3.746598 0.000000 14 H 4.388722 2.531381 1.791902 0.000000 15 H 3.772200 3.449235 2.862268 2.211987 0.000000 16 H 4.237568 4.447559 2.412507 2.989066 1.806096 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 -1.009836 1.234246 0.150828 2 6 0 -1.359644 0.030118 -0.433343 3 6 0 -1.063390 -1.165715 0.197104 4 6 0 0.975577 -1.239384 0.168175 5 6 0 1.358896 -0.025621 -0.415368 6 6 0 1.074905 1.168500 0.215821 7 1 0 -1.137218 2.170755 -0.359637 8 1 0 -1.368730 0.010523 -1.510563 9 1 0 1.546326 -0.018399 -1.478710 10 1 0 1.134878 1.223073 1.285628 11 1 0 1.285110 2.091386 -0.292567 12 1 0 -1.124485 1.322588 1.217177 13 1 0 -1.254088 -2.110937 -0.276511 14 1 0 -1.151850 -1.208135 1.267966 15 1 0 1.055285 -1.350528 1.233836 16 1 0 1.155721 -2.143178 -0.385917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5328392 3.9518883 2.4659092 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 230.8565106261 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997434 -0.001031 0.004864 0.071414 Ang= -8.21 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=4724661. 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) = -231.599702983 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0015 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 0.013744555 -0.004121493 0.003424766 2 6 -0.007207826 0.009583193 0.004624258 3 6 0.000884776 -0.005956339 -0.008010584 4 6 -0.006832267 0.004983836 0.004797701 5 6 0.002668154 -0.001570409 -0.012146448 6 6 -0.012990533 -0.000044418 0.000594083 7 1 -0.002089895 -0.003806477 0.002939995 8 1 0.004598113 -0.002158735 0.003957429 9 1 0.003925919 0.000624755 -0.000080756 10 1 0.003459706 -0.001645741 0.000892230 11 1 -0.000962882 0.001055398 -0.002067031 12 1 -0.001615880 0.000489747 -0.002559245 13 1 0.001057507 0.000526779 0.005430254 14 1 0.000757988 0.000946482 -0.000153311 15 1 0.000079577 0.001202143 -0.000247895 16 1 0.000522987 -0.000108720 -0.001395447 ------------------------------------------------------------------- Cartesian Forces: Max 0.013744555 RMS 0.004690605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009912488 RMS 0.002395650 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18429 0.00225 0.01234 0.01300 0.01624 Eigenvalues --- 0.02105 0.02400 0.02661 0.02865 0.03748 Eigenvalues --- 0.04345 0.04906 0.05428 0.05558 0.05711 Eigenvalues --- 0.05959 0.06494 0.06814 0.06926 0.07656 Eigenvalues --- 0.08344 0.09296 0.09522 0.11139 0.14822 Eigenvalues --- 0.17347 0.19667 0.28764 0.32205 0.32823 Eigenvalues --- 0.34901 0.35054 0.35234 0.35514 0.35718 Eigenvalues --- 0.35882 0.35936 0.36037 0.40098 0.42045 Eigenvalues --- 0.44910 0.702631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61796 -0.50809 -0.24468 -0.23300 0.20227 R1 D17 D35 D20 D36 1 0.20210 0.12053 -0.11762 0.11557 -0.10883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05276 0.20210 -0.00453 -0.18429 2 R2 -0.58862 -0.50809 0.00065 0.00225 3 R3 0.00376 -0.00331 0.00487 0.01234 4 R4 0.00271 -0.00300 -0.00224 0.01300 5 R5 -0.05291 -0.23300 -0.00086 0.01624 6 R6 -0.00025 0.00561 -0.00112 0.02105 7 R7 0.57509 0.61796 -0.00041 0.02400 8 R8 -0.00442 0.00032 -0.00167 0.02661 9 R9 -0.00332 0.00179 -0.00009 0.02865 10 R10 -0.05434 -0.24468 0.00013 0.03748 11 R11 -0.00333 0.00184 0.00104 0.04345 12 R12 -0.00440 0.00012 -0.00253 0.04906 13 R13 0.05250 0.20227 0.00016 0.05428 14 R14 -0.00021 -0.00461 0.00113 0.05558 15 R15 0.00266 -0.00318 0.00002 0.05711 16 R16 0.00377 -0.00336 -0.00020 0.05959 17 A1 0.11231 0.08464 0.00191 0.06494 18 A2 -0.04308 -0.02501 0.00305 0.06814 19 A3 -0.01930 -0.04190 0.00179 0.06926 20 A4 0.03831 0.00084 -0.00035 0.07656 21 A5 -0.00023 0.02996 -0.00039 0.08344 22 A6 -0.02274 0.00304 0.00515 0.09296 23 A7 -0.00284 0.01399 -0.00124 0.09522 24 A8 -0.00618 -0.00505 0.00030 0.11139 25 A9 0.00668 -0.01053 -0.00733 0.14822 26 A10 -0.10463 -0.08843 0.00316 0.17347 27 A11 0.04236 0.03615 -0.00530 0.19667 28 A12 0.01923 0.03318 0.00070 0.28764 29 A13 -0.04210 -0.01788 0.00389 0.32205 30 A14 -0.00407 -0.01659 0.00023 0.32823 31 A15 0.02215 -0.00209 0.00018 0.34901 32 A16 -0.10645 -0.10359 0.00033 0.35054 33 A17 -0.00432 -0.03251 0.00007 0.35234 34 A18 -0.04453 -0.02779 -0.00146 0.35514 35 A19 0.02045 0.04589 -0.00070 0.35718 36 A20 0.04670 0.05580 0.00034 0.35882 37 A21 0.02432 -0.00679 0.00098 0.35936 38 A22 0.00092 0.02701 0.00110 0.36037 39 A23 0.00594 -0.01140 0.00417 0.40098 40 A24 -0.00802 -0.01726 -0.00650 0.42045 41 A25 0.11376 0.08321 0.00116 0.44910 42 A26 -0.00348 0.03672 0.01495 0.70263 43 A27 0.04334 -0.02019 0.000001000.00000 44 A28 -0.01710 -0.03303 0.000001000.00000 45 A29 -0.04183 -0.02249 0.000001000.00000 46 A30 -0.02214 0.00320 0.000001000.00000 47 D1 0.04956 0.04113 0.000001000.00000 48 D2 0.05208 0.04771 0.000001000.00000 49 D3 0.16199 0.09375 0.000001000.00000 50 D4 0.16451 0.10033 0.000001000.00000 51 D5 -0.00936 -0.02895 0.000001000.00000 52 D6 -0.00684 -0.02237 0.000001000.00000 53 D7 0.00289 -0.00107 0.000001000.00000 54 D8 -0.00502 0.00237 0.000001000.00000 55 D9 0.01106 -0.00534 0.000001000.00000 56 D10 -0.00890 -0.00627 0.000001000.00000 57 D11 -0.01681 -0.00284 0.000001000.00000 58 D12 -0.00074 -0.01055 0.000001000.00000 59 D13 0.00841 -0.01590 0.000001000.00000 60 D14 0.00049 -0.01246 0.000001000.00000 61 D15 0.01657 -0.02018 0.000001000.00000 62 D16 0.06268 0.05048 0.000001000.00000 63 D17 0.17216 0.12053 0.000001000.00000 64 D18 0.00139 -0.01052 0.000001000.00000 65 D19 0.05637 0.04552 0.000001000.00000 66 D20 0.16584 0.11557 0.000001000.00000 67 D21 -0.00492 -0.01549 0.000001000.00000 68 D22 -0.00258 -0.00289 0.000001000.00000 69 D23 -0.00677 0.01096 0.000001000.00000 70 D24 0.00963 -0.00943 0.000001000.00000 71 D25 -0.00959 -0.00136 0.000001000.00000 72 D26 -0.01378 0.01249 0.000001000.00000 73 D27 0.00261 -0.00790 0.000001000.00000 74 D28 0.00523 -0.00975 0.000001000.00000 75 D29 0.00104 0.00409 0.000001000.00000 76 D30 0.01743 -0.01630 0.000001000.00000 77 D31 -0.06539 -0.04081 0.000001000.00000 78 D32 -0.06031 -0.03202 0.000001000.00000 79 D33 -0.00191 0.04508 0.000001000.00000 80 D34 0.00317 0.05387 0.000001000.00000 81 D35 -0.16925 -0.11762 0.000001000.00000 82 D36 -0.16417 -0.10883 0.000001000.00000 83 D37 -0.04960 -0.05495 0.000001000.00000 84 D38 0.01135 0.02942 0.000001000.00000 85 D39 -0.15971 -0.07570 0.000001000.00000 86 D40 -0.05178 -0.06247 0.000001000.00000 87 D41 0.00916 0.02190 0.000001000.00000 88 D42 -0.16190 -0.08322 0.000001000.00000 RFO step: Lambda0=1.112600876D-04 Lambda=-3.78573369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03272481 RMS(Int)= 0.00127910 Iteration 2 RMS(Cart)= 0.00109469 RMS(Int)= 0.00059188 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00059188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61408 -0.00413 0.00000 -0.01005 -0.00991 2.60417 R2 3.94346 0.00991 0.00000 0.10335 0.10362 4.04708 R3 2.02990 -0.00028 0.00000 -0.00129 -0.00129 2.02861 R4 2.03359 0.00047 0.00000 -0.00464 -0.00464 2.02894 R5 2.61524 0.00563 0.00000 0.01415 0.01398 2.62922 R6 2.03606 0.00018 0.00000 0.01051 0.01051 2.04657 R7 3.85599 0.00475 0.00000 0.12626 0.12600 3.98199 R8 2.03013 -0.00007 0.00000 0.00050 0.00050 2.03064 R9 2.03211 0.00077 0.00000 -0.00131 -0.00131 2.03081 R10 2.64607 -0.00684 0.00000 -0.04549 -0.04545 2.60062 R11 2.03033 0.00037 0.00000 0.00059 0.00059 2.03092 R12 2.03206 -0.00018 0.00000 -0.00409 -0.00409 2.02797 R13 2.60822 -0.00362 0.00000 -0.00746 -0.00750 2.60072 R14 2.04045 -0.00323 0.00000 -0.00520 -0.00520 2.03525 R15 2.02744 0.00115 0.00000 0.00144 0.00144 2.02889 R16 2.03035 0.00014 0.00000 -0.00224 -0.00224 2.02811 A1 1.81147 0.00024 0.00000 -0.01254 -0.01222 1.79925 A2 2.12732 -0.00425 0.00000 -0.02795 -0.02841 2.09892 A3 2.05215 0.00258 0.00000 0.03659 0.03474 2.08689 A4 1.73224 0.00351 0.00000 0.01490 0.01468 1.74692 A5 1.64903 -0.00408 0.00000 -0.08124 -0.08052 1.56852 A6 1.96784 0.00192 0.00000 0.03417 0.03360 2.00144 A7 2.10093 -0.00176 0.00000 -0.01834 -0.01913 2.08181 A8 2.02659 0.00173 0.00000 0.03237 0.03249 2.05909 A9 2.02812 0.00070 0.00000 0.00373 0.00386 2.03198 A10 1.81177 0.00152 0.00000 -0.00719 -0.00745 1.80432 A11 2.11933 -0.00338 0.00000 -0.04792 -0.04756 2.07176 A12 2.06023 0.00005 0.00000 0.01996 0.01946 2.07969 A13 1.71061 0.00384 0.00000 0.03699 0.03729 1.74790 A14 1.66583 -0.00210 0.00000 -0.04005 -0.03984 1.62599 A15 1.97111 0.00161 0.00000 0.03497 0.03539 2.00650 A16 1.82158 0.00153 0.00000 -0.02068 -0.02038 1.80119 A17 1.63465 -0.00136 0.00000 -0.02204 -0.02257 1.61208 A18 1.77731 0.00074 0.00000 -0.04792 -0.04673 1.73058 A19 2.07455 -0.00101 0.00000 -0.00553 -0.00653 2.06802 A20 2.05777 0.00034 0.00000 0.05612 0.05472 2.11249 A21 1.99513 0.00006 0.00000 -0.00053 -0.00235 1.99279 A22 2.09791 0.00238 0.00000 0.00728 0.00640 2.10431 A23 2.05299 -0.00020 0.00000 0.02965 0.02842 2.08141 A24 2.07178 -0.00264 0.00000 -0.00623 -0.00812 2.06366 A25 1.79115 0.00144 0.00000 -0.00756 -0.00772 1.78342 A26 1.65620 -0.00372 0.00000 -0.04729 -0.04701 1.60919 A27 1.72506 0.00193 0.00000 -0.01659 -0.01660 1.70846 A28 2.08118 -0.00064 0.00000 0.00503 0.00410 2.08528 A29 2.07889 0.00047 0.00000 0.01892 0.01838 2.09727 A30 2.00115 0.00028 0.00000 0.01224 0.01102 2.01218 D1 1.10570 -0.00260 0.00000 0.01881 0.01866 1.12436 D2 -1.49512 -0.00417 0.00000 -0.01748 -0.01784 -1.51296 D3 3.03152 -0.00003 0.00000 0.01460 0.01471 3.04623 D4 0.43070 -0.00160 0.00000 -0.02169 -0.02179 0.40891 D5 -0.68588 0.00115 0.00000 0.10915 0.10985 -0.57603 D6 2.99649 -0.00042 0.00000 0.07286 0.07335 3.06983 D7 0.05432 -0.00296 0.00000 -0.00473 -0.00493 0.04939 D8 -2.06523 -0.00146 0.00000 0.00667 0.00621 -2.05901 D9 2.19483 -0.00127 0.00000 0.00708 0.00639 2.20122 D10 -2.14884 0.00013 0.00000 0.02445 0.02474 -2.12409 D11 2.01480 0.00163 0.00000 0.03584 0.03589 2.05069 D12 -0.00833 0.00181 0.00000 0.03625 0.03606 0.02773 D13 2.14575 -0.00152 0.00000 0.00435 0.00513 2.15087 D14 0.02620 -0.00002 0.00000 0.01575 0.01627 0.04247 D15 -1.99693 0.00016 0.00000 0.01616 0.01645 -1.98049 D16 -1.15821 0.00190 0.00000 -0.03149 -0.03106 -1.18927 D17 -3.05300 -0.00249 0.00000 -0.05064 -0.05049 -3.10349 D18 0.65661 0.00033 0.00000 -0.07611 -0.07614 0.58047 D19 1.44216 0.00377 0.00000 0.01327 0.01351 1.45567 D20 -0.45263 -0.00061 0.00000 -0.00587 -0.00592 -0.45855 D21 -3.02620 0.00221 0.00000 -0.03135 -0.03157 -3.05777 D22 0.05154 0.00100 0.00000 0.01601 0.01588 0.06742 D23 2.16415 -0.00017 0.00000 -0.00201 -0.00229 2.16186 D24 -2.09830 -0.00034 0.00000 -0.01662 -0.01672 -2.11502 D25 2.23717 -0.00060 0.00000 -0.02373 -0.02365 2.21352 D26 -1.93340 -0.00178 0.00000 -0.04175 -0.04182 -1.97522 D27 0.08733 -0.00195 0.00000 -0.05636 -0.05625 0.03108 D28 -2.05414 0.00128 0.00000 0.01037 0.01009 -2.04405 D29 0.05848 0.00010 0.00000 -0.00765 -0.00809 0.05039 D30 2.07921 -0.00007 0.00000 -0.02226 -0.02251 2.05670 D31 1.11549 -0.00288 0.00000 0.02085 0.02119 1.13668 D32 -1.65490 -0.00095 0.00000 -0.06828 -0.06884 -1.72374 D33 -0.67344 -0.00181 0.00000 0.06238 0.06288 -0.61056 D34 2.83936 0.00012 0.00000 -0.02675 -0.02715 2.81221 D35 3.07086 -0.00077 0.00000 -0.02467 -0.02510 3.04576 D36 0.30047 0.00116 0.00000 -0.11380 -0.11513 0.18534 D37 -1.15176 0.00281 0.00000 -0.03734 -0.03735 -1.18911 D38 0.64657 -0.00099 0.00000 -0.09707 -0.09696 0.54961 D39 -3.03245 -0.00067 0.00000 -0.02001 -0.01944 -3.05189 D40 1.61469 0.00139 0.00000 0.06029 0.05942 1.67410 D41 -2.87016 -0.00241 0.00000 0.00056 -0.00020 -2.87036 D42 -0.26600 -0.00210 0.00000 0.07762 0.07733 -0.18868 Item Value Threshold Converged? Maximum Force 0.009912 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.101509 0.001800 NO RMS Displacement 0.032889 0.001200 NO Predicted change in Energy=-2.096840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201384 3.794746 1.475506 2 6 0 1.920828 2.466115 1.710235 3 6 0 2.023901 1.553892 0.664768 4 6 0 0.446062 2.103437 -0.619219 5 6 0 -0.073902 3.225632 -0.015713 6 6 0 0.675782 4.374999 0.089002 7 1 0 2.043120 4.525348 2.245933 8 1 0 1.207694 2.227429 2.489567 9 1 0 -0.953231 3.132979 0.599221 10 1 0 1.397261 4.606321 -0.671696 11 1 0 0.296034 5.218907 0.632537 12 1 0 2.952762 4.058404 0.755307 13 1 0 1.768766 0.526487 0.849261 14 1 0 2.771829 1.706712 -0.091629 15 1 0 1.110754 2.231670 -1.453937 16 1 0 -0.097129 1.177950 -0.628030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378067 0.000000 3 C 2.389607 1.391322 0.000000 4 C 3.213963 2.780796 2.107178 0.000000 5 C 2.779308 2.744942 2.767408 1.376191 0.000000 6 C 2.141623 2.796850 3.179241 2.390469 1.376240 7 H 1.073492 2.131283 3.366007 4.077419 3.359477 8 H 2.114763 1.083000 2.109440 3.203125 2.985854 9 H 3.340271 3.152661 3.370627 2.121926 1.077009 10 H 2.432230 3.244718 3.390595 2.678051 2.121541 11 H 2.523726 3.373315 4.052024 3.360886 2.128433 12 H 1.073671 2.124184 2.672744 3.463346 3.232442 13 H 3.355720 2.127571 1.074567 2.528389 3.380679 14 H 2.672303 2.132512 1.074656 2.417630 3.226618 15 H 3.494899 3.274625 2.404606 1.074716 2.111838 16 H 4.068863 3.346491 2.512255 1.073155 2.137399 6 7 8 9 10 6 C 0.000000 7 H 2.558235 0.000000 8 H 3.264613 2.457179 0.000000 9 H 2.111071 3.691676 3.010485 0.000000 10 H 1.073640 2.989356 3.960889 3.051357 0.000000 11 H 1.073229 2.477172 3.637117 2.431639 1.813557 12 H 2.393498 1.807609 3.066821 4.017158 2.180857 13 H 4.072303 4.244627 2.428706 3.776981 4.369939 14 H 3.397910 3.733620 3.062717 4.048157 3.260927 15 H 2.676513 4.451888 3.944698 3.047597 2.516536 16 H 3.366400 4.903611 3.538838 2.461949 3.740165 11 12 13 14 15 11 H 0.000000 12 H 2.901732 0.000000 13 H 4.922877 3.726273 0.000000 14 H 4.357693 2.506091 1.812275 0.000000 15 H 3.733729 3.407450 2.940298 2.211478 0.000000 16 H 4.251228 4.417293 2.467459 2.966182 1.803173 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 -1.126311 1.154941 0.156604 2 6 0 -1.379494 -0.061825 -0.438752 3 6 0 -0.999068 -1.230606 0.213174 4 6 0 1.106082 -1.157196 0.156988 5 6 0 1.362564 0.063232 -0.424969 6 6 0 1.013187 1.230776 0.214417 7 1 0 -1.332737 2.067808 -0.369177 8 1 0 -1.410123 -0.101520 -1.520591 9 1 0 1.592796 0.107118 -1.476165 10 1 0 1.024079 1.269242 1.287312 11 1 0 1.140488 2.175045 -0.279518 12 1 0 -1.155705 1.237554 1.226688 13 1 0 -1.168756 -2.172609 -0.275221 14 1 0 -1.028568 -1.264586 1.286887 15 1 0 1.181943 -1.241582 1.225697 16 1 0 1.294819 -2.072403 -0.370683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729624 3.8167016 2.4301996 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 229.9569594883 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= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.000406 -0.002882 -0.035543 Ang= 4.09 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=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) = -231.600329654 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0015 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 0.001742328 -0.000103107 0.006237185 2 6 -0.003550054 0.002826153 -0.010727129 3 6 -0.005195705 -0.003098883 0.003391195 4 6 0.009009786 -0.012282381 0.000825454 5 6 -0.007755910 0.013685851 -0.006720105 6 6 -0.006491556 0.000805744 0.003446787 7 1 -0.000509956 0.000124924 0.000264565 8 1 0.009032303 0.000557950 0.001230978 9 1 0.003818516 -0.002215193 0.003065274 10 1 0.000849179 -0.000651788 0.000578397 11 1 -0.002086060 0.001258914 -0.002851833 12 1 0.002411121 -0.001806523 0.002041709 13 1 0.000282806 -0.000340749 -0.001709914 14 1 0.001772003 -0.000514987 0.002296635 15 1 0.000691767 -0.000058062 0.000341766 16 1 -0.004020569 0.001812137 -0.001710965 ------------------------------------------------------------------- Cartesian Forces: Max 0.013685851 RMS 0.004522901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010771159 RMS 0.002281519 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18191 0.00295 0.00871 0.01364 0.01625 Eigenvalues --- 0.02147 0.02406 0.02805 0.03124 0.04043 Eigenvalues --- 0.04447 0.05201 0.05446 0.05567 0.05799 Eigenvalues --- 0.05992 0.06520 0.06855 0.07321 0.07663 Eigenvalues --- 0.08363 0.09326 0.09623 0.11394 0.15134 Eigenvalues --- 0.17481 0.19788 0.28855 0.32238 0.32867 Eigenvalues --- 0.34902 0.35055 0.35235 0.35520 0.35717 Eigenvalues --- 0.35881 0.35940 0.36040 0.40127 0.42649 Eigenvalues --- 0.45408 0.710051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59238 -0.52826 -0.23585 -0.23373 0.20466 R13 D17 D20 D35 D42 1 0.20387 0.13142 0.11877 -0.11560 -0.10468 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05360 0.20466 -0.00645 -0.18191 2 R2 -0.58572 -0.52826 0.00198 0.00295 3 R3 0.00382 -0.00303 0.00065 0.00871 4 R4 0.00274 -0.00190 0.00013 0.01364 5 R5 -0.05372 -0.23585 -0.00037 0.01625 6 R6 -0.00012 0.00282 -0.00114 0.02147 7 R7 0.57656 0.59238 -0.00024 0.02406 8 R8 -0.00435 0.00007 0.00021 0.02805 9 R9 -0.00327 0.00210 -0.00196 0.03124 10 R10 -0.05417 -0.23373 -0.00322 0.04043 11 R11 -0.00327 0.00190 -0.00206 0.04447 12 R12 -0.00437 0.00109 0.00278 0.05201 13 R13 0.05219 0.20387 -0.00092 0.05446 14 R14 -0.00021 -0.00420 0.00101 0.05567 15 R15 0.00274 -0.00303 -0.00256 0.05799 16 R16 0.00381 -0.00276 -0.00159 0.05992 17 A1 0.11263 0.08903 -0.00010 0.06520 18 A2 -0.04099 -0.01969 -0.00009 0.06855 19 A3 -0.01166 -0.04299 0.00463 0.07321 20 A4 0.03968 -0.00027 -0.00107 0.07663 21 A5 -0.00185 0.04613 0.00020 0.08363 22 A6 -0.01858 -0.00060 0.00051 0.09326 23 A7 -0.00445 0.01802 0.00204 0.09623 24 A8 -0.00513 -0.01221 -0.00016 0.11394 25 A9 0.00784 -0.01008 -0.00309 0.15134 26 A10 -0.10719 -0.08901 -0.00228 0.17481 27 A11 0.04408 0.04848 0.00187 0.19788 28 A12 0.01602 0.02658 0.00327 0.28855 29 A13 -0.04417 -0.02721 0.00056 0.32238 30 A14 -0.00321 -0.00850 0.00210 0.32867 31 A15 0.02206 -0.00988 -0.00001 0.34902 32 A16 -0.10627 -0.09827 -0.00010 0.35055 33 A17 -0.00501 -0.02985 -0.00007 0.35235 34 A18 -0.04032 -0.01155 0.00053 0.35520 35 A19 0.01609 0.04285 0.00001 0.35717 36 A20 0.04035 0.03729 0.00012 0.35881 37 A21 0.02017 -0.01091 -0.00059 0.35940 38 A22 0.00284 0.02895 -0.00046 0.36040 39 A23 0.00665 -0.01773 -0.00229 0.40127 40 A24 -0.00999 -0.01796 0.00819 0.42649 41 A25 0.11212 0.08653 0.00947 0.45408 42 A26 -0.00207 0.04553 0.01224 0.71005 43 A27 0.04090 -0.01595 0.000001000.00000 44 A28 -0.01170 -0.02982 0.000001000.00000 45 A29 -0.03803 -0.02473 0.000001000.00000 46 A30 -0.01872 0.00269 0.000001000.00000 47 D1 0.05293 0.03890 0.000001000.00000 48 D2 0.05437 0.05096 0.000001000.00000 49 D3 0.16305 0.09237 0.000001000.00000 50 D4 0.16449 0.10442 0.000001000.00000 51 D5 -0.00912 -0.05639 0.000001000.00000 52 D6 -0.00769 -0.04433 0.000001000.00000 53 D7 0.00408 -0.00007 0.000001000.00000 54 D8 -0.00265 0.00338 0.000001000.00000 55 D9 0.01222 -0.00546 0.000001000.00000 56 D10 -0.00951 -0.01191 0.000001000.00000 57 D11 -0.01625 -0.00846 0.000001000.00000 58 D12 -0.00137 -0.01730 0.000001000.00000 59 D13 0.00658 -0.02030 0.000001000.00000 60 D14 -0.00016 -0.01685 0.000001000.00000 61 D15 0.01472 -0.02568 0.000001000.00000 62 D16 0.06324 0.06049 0.000001000.00000 63 D17 0.16905 0.13142 0.000001000.00000 64 D18 -0.00106 0.00482 0.000001000.00000 65 D19 0.05824 0.04785 0.000001000.00000 66 D20 0.16405 0.11877 0.000001000.00000 67 D21 -0.00606 -0.00783 0.000001000.00000 68 D22 -0.00183 -0.00519 0.000001000.00000 69 D23 -0.00598 0.01273 0.000001000.00000 70 D24 0.00874 -0.00567 0.000001000.00000 71 D25 -0.01076 0.00414 0.000001000.00000 72 D26 -0.01492 0.02206 0.000001000.00000 73 D27 -0.00019 0.00366 0.000001000.00000 74 D28 0.00458 -0.01198 0.000001000.00000 75 D29 0.00043 0.00594 0.000001000.00000 76 D30 0.01515 -0.01246 0.000001000.00000 77 D31 -0.06364 -0.04748 0.000001000.00000 78 D32 -0.05999 -0.01707 0.000001000.00000 79 D33 -0.00006 0.03185 0.000001000.00000 80 D34 0.00359 0.06226 0.000001000.00000 81 D35 -0.17221 -0.11560 0.000001000.00000 82 D36 -0.16856 -0.08519 0.000001000.00000 83 D37 -0.05253 -0.04579 0.000001000.00000 84 D38 0.00970 0.05183 0.000001000.00000 85 D39 -0.16269 -0.07451 0.000001000.00000 86 D40 -0.05354 -0.07596 0.000001000.00000 87 D41 0.00869 0.02166 0.000001000.00000 88 D42 -0.16371 -0.10468 0.000001000.00000 RFO step: Lambda0=2.282441186D-04 Lambda=-2.65107352D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04063311 RMS(Int)= 0.00125384 Iteration 2 RMS(Cart)= 0.00127181 RMS(Int)= 0.00061413 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00061413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60417 -0.00100 0.00000 0.00896 0.00908 2.61325 R2 4.04708 0.00706 0.00000 0.03179 0.03213 4.07921 R3 2.02861 0.00035 0.00000 -0.00051 -0.00051 2.02809 R4 2.02894 -0.00013 0.00000 -0.00014 -0.00014 2.02880 R5 2.62922 -0.00051 0.00000 -0.03317 -0.03301 2.59621 R6 2.04657 -0.00518 0.00000 -0.00582 -0.00582 2.04075 R7 3.98199 -0.00022 0.00000 0.04692 0.04656 4.02855 R8 2.03064 -0.00003 0.00000 -0.00363 -0.00363 2.02701 R9 2.03081 -0.00046 0.00000 -0.00293 -0.00293 2.02788 R10 2.60062 0.01077 0.00000 0.02514 0.02484 2.62546 R11 2.03092 0.00016 0.00000 -0.00057 -0.00057 2.03035 R12 2.02797 0.00049 0.00000 0.00116 0.00116 2.02913 R13 2.60072 -0.00118 0.00000 0.00109 0.00114 2.60185 R14 2.03525 -0.00118 0.00000 0.00234 0.00234 2.03759 R15 2.02889 0.00002 0.00000 0.00060 0.00060 2.02948 R16 2.02811 0.00028 0.00000 0.00013 0.00013 2.02824 A1 1.79925 -0.00130 0.00000 -0.01642 -0.01642 1.78283 A2 2.09892 0.00044 0.00000 -0.01638 -0.01640 2.08252 A3 2.08689 -0.00135 0.00000 -0.01020 -0.01022 2.07667 A4 1.74692 0.00098 0.00000 0.00961 0.00910 1.75602 A5 1.56852 0.00190 0.00000 0.04042 0.04069 1.60921 A6 2.00144 0.00021 0.00000 0.01319 0.01261 2.01405 A7 2.08181 0.00719 0.00000 0.03877 0.03778 2.11958 A8 2.05909 -0.00444 0.00000 -0.02054 -0.02236 2.03673 A9 2.03198 -0.00137 0.00000 0.01955 0.01876 2.05074 A10 1.80432 -0.00018 0.00000 -0.03176 -0.03120 1.77312 A11 2.07176 0.00147 0.00000 0.04901 0.04641 2.11817 A12 2.07969 -0.00157 0.00000 0.01224 0.01064 2.09033 A13 1.74790 0.00061 0.00000 -0.05999 -0.05854 1.68936 A14 1.62599 0.00061 0.00000 -0.01813 -0.01816 1.60783 A15 2.00650 -0.00051 0.00000 -0.00531 -0.00780 1.99870 A16 1.80119 0.00011 0.00000 0.00712 0.00631 1.80750 A17 1.61208 -0.00086 0.00000 -0.03968 -0.03944 1.57263 A18 1.73058 0.00315 0.00000 0.02504 0.02573 1.75631 A19 2.06802 0.00073 0.00000 0.01291 0.01281 2.08083 A20 2.11249 -0.00239 0.00000 -0.02168 -0.02160 2.09089 A21 1.99279 0.00055 0.00000 0.01250 0.01271 2.00549 A22 2.10431 0.00395 0.00000 0.00933 0.00888 2.11319 A23 2.08141 -0.00330 0.00000 -0.01876 -0.01853 2.06289 A24 2.06366 -0.00120 0.00000 0.01063 0.01080 2.07446 A25 1.78342 -0.00061 0.00000 -0.00405 -0.00436 1.77906 A26 1.60919 -0.00207 0.00000 -0.01841 -0.01838 1.59080 A27 1.70846 0.00395 0.00000 0.03318 0.03310 1.74156 A28 2.08528 0.00003 0.00000 -0.01104 -0.01110 2.07418 A29 2.09727 -0.00052 0.00000 0.00707 0.00688 2.10415 A30 2.01218 -0.00007 0.00000 -0.00115 -0.00099 2.01119 D1 1.12436 0.00009 0.00000 0.00839 0.00841 1.13276 D2 -1.51296 -0.00241 0.00000 -0.07706 -0.07625 -1.58920 D3 3.04623 0.00060 0.00000 0.00122 0.00102 3.04725 D4 0.40891 -0.00190 0.00000 -0.08424 -0.08363 0.32528 D5 -0.57603 -0.00098 0.00000 -0.02668 -0.02690 -0.60294 D6 3.06983 -0.00348 0.00000 -0.11214 -0.11155 2.95828 D7 0.04939 0.00010 0.00000 0.05364 0.05373 0.10313 D8 -2.05901 0.00074 0.00000 0.07085 0.07077 -1.98824 D9 2.20122 0.00073 0.00000 0.07154 0.07165 2.27287 D10 -2.12409 -0.00030 0.00000 0.07384 0.07412 -2.04997 D11 2.05069 0.00035 0.00000 0.09104 0.09116 2.14185 D12 0.02773 0.00034 0.00000 0.09174 0.09203 0.11977 D13 2.15087 -0.00096 0.00000 0.05173 0.05163 2.20251 D14 0.04247 -0.00032 0.00000 0.06893 0.06867 0.11114 D15 -1.98049 -0.00033 0.00000 0.06963 0.06955 -1.91094 D16 -1.18927 0.00130 0.00000 -0.04474 -0.04521 -1.23448 D17 -3.10349 0.00001 0.00000 0.02794 0.02852 -3.07497 D18 0.58047 0.00137 0.00000 -0.08173 -0.08259 0.49788 D19 1.45567 0.00285 0.00000 0.02800 0.02861 1.48428 D20 -0.45855 0.00156 0.00000 0.10068 0.10234 -0.35622 D21 -3.05777 0.00291 0.00000 -0.00898 -0.00877 -3.06655 D22 0.06742 -0.00173 0.00000 0.04503 0.04483 0.11225 D23 2.16186 -0.00120 0.00000 0.04811 0.04785 2.20971 D24 -2.11502 -0.00043 0.00000 0.05606 0.05554 -2.05948 D25 2.21352 0.00006 0.00000 0.06289 0.06328 2.27680 D26 -1.97522 0.00059 0.00000 0.06597 0.06630 -1.90893 D27 0.03108 0.00136 0.00000 0.07392 0.07399 0.10507 D28 -2.04405 -0.00023 0.00000 0.04440 0.04477 -1.99928 D29 0.05039 0.00030 0.00000 0.04748 0.04779 0.09818 D30 2.05670 0.00107 0.00000 0.05543 0.05548 2.11218 D31 1.13668 -0.00177 0.00000 -0.03107 -0.03145 1.10523 D32 -1.72374 0.00068 0.00000 -0.03760 -0.03779 -1.76153 D33 -0.61056 -0.00106 0.00000 0.00745 0.00745 -0.60310 D34 2.81221 0.00138 0.00000 0.00092 0.00111 2.81332 D35 3.04576 0.00116 0.00000 -0.00450 -0.00489 3.04087 D36 0.18534 0.00361 0.00000 -0.01103 -0.01123 0.17410 D37 -1.18911 0.00408 0.00000 -0.00804 -0.00815 -1.19726 D38 0.54961 0.00125 0.00000 -0.03591 -0.03589 0.51372 D39 -3.05189 -0.00014 0.00000 -0.04876 -0.04875 -3.10064 D40 1.67410 0.00131 0.00000 -0.00621 -0.00638 1.66772 D41 -2.87036 -0.00151 0.00000 -0.03409 -0.03412 -2.90448 D42 -0.18868 -0.00290 0.00000 -0.04694 -0.04698 -0.23566 Item Value Threshold Converged? Maximum Force 0.010771 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.138396 0.001800 NO RMS Displacement 0.040794 0.001200 NO Predicted change in Energy=-1.414917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195831 3.805573 1.496089 2 6 0 1.922789 2.462788 1.682416 3 6 0 2.058129 1.555301 0.659856 4 6 0 0.425736 2.087269 -0.603851 5 6 0 -0.080355 3.239269 -0.014767 6 6 0 0.678701 4.384552 0.073847 7 1 0 1.995692 4.497850 2.291389 8 1 0 1.244899 2.212339 2.484893 9 1 0 -0.965344 3.153000 0.595125 10 1 0 1.423436 4.571872 -0.676926 11 1 0 0.293184 5.258166 0.563892 12 1 0 2.987936 4.087641 0.828543 13 1 0 1.788562 0.525071 0.788425 14 1 0 2.772569 1.734609 -0.120517 15 1 0 1.097557 2.176153 -1.437590 16 1 0 -0.147404 1.179576 -0.579712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382874 0.000000 3 C 2.404573 1.373855 0.000000 4 C 3.239684 2.758478 2.131819 0.000000 5 C 2.790056 2.737871 2.804278 1.389335 0.000000 6 C 2.158628 2.797933 3.201701 2.408481 1.376842 7 H 1.073221 2.125474 3.365173 4.081431 3.348485 8 H 2.102474 1.079920 2.103284 3.197970 3.009848 9 H 3.351211 3.162263 3.420266 2.123306 1.078246 10 H 2.430186 3.203762 3.359989 2.678433 2.115580 11 H 2.568868 3.423572 4.103102 3.381683 2.133148 12 H 1.073597 2.122213 2.702913 3.552199 3.293224 13 H 3.380584 2.138220 1.072646 2.497236 3.391878 14 H 2.689783 2.122013 1.073107 2.421902 3.227129 15 H 3.530961 3.240001 2.389024 1.074414 2.131225 16 H 4.086021 3.324088 2.557748 1.073768 2.136819 6 7 8 9 10 6 C 0.000000 7 H 2.581626 0.000000 8 H 3.294273 2.413440 0.000000 9 H 2.119277 3.667924 3.056345 0.000000 10 H 1.073955 3.023880 3.949225 3.055746 0.000000 11 H 1.073298 2.541822 3.724657 2.452874 1.813312 12 H 2.447507 1.814590 3.049333 4.068964 2.224541 13 H 4.078971 4.252619 2.453660 3.811479 4.319395 14 H 3.382936 3.749176 3.057804 4.061523 3.190582 15 H 2.708673 4.483548 3.925416 3.056423 2.534616 16 H 3.373643 4.883341 3.520925 2.437964 3.739608 11 12 13 14 15 11 H 0.000000 12 H 2.949892 0.000000 13 H 4.968778 3.759256 0.000000 14 H 4.362478 2.546342 1.804834 0.000000 15 H 3.761881 3.516060 2.856344 2.176076 0.000000 16 H 4.258738 4.502265 2.459297 3.007518 1.810815 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 -1.118577 1.185157 0.127086 2 6 0 -1.360689 -0.054871 -0.435100 3 6 0 -1.040952 -1.216136 0.225741 4 6 0 1.088878 -1.186037 0.138736 5 6 0 1.374847 0.056174 -0.413880 6 6 0 1.036819 1.219752 0.239969 7 1 0 -1.300346 2.069671 -0.452914 8 1 0 -1.423258 -0.095270 -1.512449 9 1 0 1.626282 0.102063 -1.461396 10 1 0 1.002123 1.219525 1.313364 11 1 0 1.227803 2.174597 -0.211433 12 1 0 -1.217408 1.302899 1.189621 13 1 0 -1.173233 -2.175483 -0.235480 14 1 0 -1.036628 -1.234674 1.298679 15 1 0 1.136153 -1.309225 1.205018 16 1 0 1.276565 -2.078334 -0.428325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354302 3.7933120 2.4065005 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 229.3302452170 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= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000344 0.004224 0.007451 Ang= -0.98 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=4724519. 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) = -231.600964377 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -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 -0.000493167 -0.004608314 0.002073347 2 6 0.001141906 0.007479300 0.005349376 3 6 -0.007284353 -0.004942957 -0.007442922 4 6 0.000341782 0.003612964 0.004917599 5 6 -0.004397981 -0.001839337 -0.013224437 6 6 -0.000395415 -0.001331108 0.003457184 7 1 0.000646291 0.000803304 -0.000181474 8 1 0.004376885 -0.001465953 -0.000293097 9 1 0.004233063 -0.000409070 0.002326772 10 1 0.000007241 0.000446290 0.000055990 11 1 -0.000921409 0.000152979 -0.000829115 12 1 -0.000016861 0.000866466 -0.000183919 13 1 0.001917901 -0.000598602 0.003509918 14 1 0.003415363 0.000219765 0.002197157 15 1 -0.000948277 0.000590300 -0.000010369 16 1 -0.001622970 0.001023973 -0.001722011 ------------------------------------------------------------------- Cartesian Forces: Max 0.013224437 RMS 0.003484196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004970829 RMS 0.001537492 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18131 0.00202 0.01328 0.01367 0.01626 Eigenvalues --- 0.02242 0.02410 0.02835 0.03316 0.04072 Eigenvalues --- 0.04469 0.05366 0.05451 0.05670 0.05870 Eigenvalues --- 0.06015 0.06540 0.06888 0.07300 0.07680 Eigenvalues --- 0.08431 0.09332 0.09783 0.11612 0.15173 Eigenvalues --- 0.17522 0.19883 0.28909 0.32255 0.32868 Eigenvalues --- 0.34903 0.35056 0.35236 0.35521 0.35717 Eigenvalues --- 0.35882 0.35941 0.36041 0.40105 0.42921 Eigenvalues --- 0.45404 0.714511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58961 -0.53368 -0.23624 -0.23178 0.20525 R1 D17 D35 D20 D42 1 0.20367 0.13077 -0.11548 0.11534 -0.10736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.20367 -0.00045 -0.18131 2 R2 -0.58332 -0.53368 0.00052 0.00202 3 R3 0.00400 -0.00273 0.00016 0.01328 4 R4 0.00292 -0.00173 -0.00113 0.01367 5 R5 -0.05253 -0.23178 0.00002 0.01626 6 R6 -0.00006 0.00201 -0.00123 0.02242 7 R7 0.58029 0.58961 -0.00014 0.02410 8 R8 -0.00419 0.00048 0.00056 0.02835 9 R9 -0.00310 0.00258 0.00212 0.03316 10 R10 -0.05447 -0.23624 0.00033 0.04072 11 R11 -0.00310 0.00166 0.00060 0.04469 12 R12 -0.00418 0.00115 -0.00180 0.05366 13 R13 0.05326 0.20525 -0.00005 0.05451 14 R14 -0.00006 -0.00479 -0.00151 0.05670 15 R15 0.00292 -0.00294 -0.00168 0.05870 16 R16 0.00400 -0.00270 0.00054 0.06015 17 A1 0.11021 0.09083 0.00075 0.06540 18 A2 -0.03992 -0.01949 -0.00018 0.06888 19 A3 -0.01612 -0.04485 -0.00029 0.07300 20 A4 0.04217 0.00182 0.00054 0.07680 21 A5 0.00116 0.04477 -0.00204 0.08431 22 A6 -0.02083 -0.00424 -0.00094 0.09332 23 A7 -0.00604 0.01402 -0.00218 0.09783 24 A8 -0.00449 -0.00908 -0.00034 0.11612 25 A9 0.01003 -0.00987 0.00113 0.15173 26 A10 -0.10796 -0.08587 0.00305 0.17522 27 A11 0.03578 0.03976 -0.00240 0.19883 28 A12 0.01026 0.01985 0.00050 0.28909 29 A13 -0.04132 -0.01956 0.00008 0.32255 30 A14 0.00000 -0.00545 0.00065 0.32868 31 A15 0.01725 -0.01344 0.00019 0.34903 32 A16 -0.10922 -0.09931 -0.00007 0.35056 33 A17 -0.00173 -0.02700 0.00007 0.35236 34 A18 -0.04159 -0.01127 -0.00030 0.35521 35 A19 0.01376 0.04066 0.00013 0.35717 36 A20 0.04218 0.03825 -0.00043 0.35882 37 A21 0.01946 -0.01195 0.00021 0.35941 38 A22 0.00546 0.03092 0.00024 0.36041 39 A23 0.00486 -0.01810 0.00187 0.40105 40 A24 -0.01052 -0.02059 -0.00608 0.42921 41 A25 0.11079 0.09007 0.00149 0.45404 42 A26 -0.00110 0.04707 0.01095 0.71451 43 A27 0.04217 -0.01775 0.000001000.00000 44 A28 -0.00951 -0.02808 0.000001000.00000 45 A29 -0.04224 -0.02775 0.000001000.00000 46 A30 -0.01893 0.00120 0.000001000.00000 47 D1 0.05667 0.03426 0.000001000.00000 48 D2 0.05557 0.04981 0.000001000.00000 49 D3 0.16540 0.08929 0.000001000.00000 50 D4 0.16429 0.10485 0.000001000.00000 51 D5 -0.00554 -0.05911 0.000001000.00000 52 D6 -0.00664 -0.04356 0.000001000.00000 53 D7 0.00418 0.00023 0.000001000.00000 54 D8 -0.00170 0.00421 0.000001000.00000 55 D9 0.01337 -0.00461 0.000001000.00000 56 D10 -0.00886 -0.01254 0.000001000.00000 57 D11 -0.01475 -0.00856 0.000001000.00000 58 D12 0.00033 -0.01738 0.000001000.00000 59 D13 0.00654 -0.01865 0.000001000.00000 60 D14 0.00065 -0.01466 0.000001000.00000 61 D15 0.01573 -0.02349 0.000001000.00000 62 D16 0.05781 0.06268 0.000001000.00000 63 D17 0.16944 0.13077 0.000001000.00000 64 D18 -0.00527 0.00953 0.000001000.00000 65 D19 0.05556 0.04725 0.000001000.00000 66 D20 0.16719 0.11534 0.000001000.00000 67 D21 -0.00753 -0.00590 0.000001000.00000 68 D22 -0.00507 -0.00670 0.000001000.00000 69 D23 -0.00681 0.01382 0.000001000.00000 70 D24 0.00892 -0.00505 0.000001000.00000 71 D25 -0.01118 0.00477 0.000001000.00000 72 D26 -0.01293 0.02529 0.000001000.00000 73 D27 0.00280 0.00642 0.000001000.00000 74 D28 0.00229 -0.01152 0.000001000.00000 75 D29 0.00054 0.00900 0.000001000.00000 76 D30 0.01627 -0.00987 0.000001000.00000 77 D31 -0.05919 -0.04963 0.000001000.00000 78 D32 -0.05668 -0.01413 0.000001000.00000 79 D33 0.00378 0.02885 0.000001000.00000 80 D34 0.00629 0.06436 0.000001000.00000 81 D35 -0.16797 -0.11548 0.000001000.00000 82 D36 -0.16545 -0.07998 0.000001000.00000 83 D37 -0.05298 -0.04307 0.000001000.00000 84 D38 0.00788 0.05699 0.000001000.00000 85 D39 -0.16440 -0.07209 0.000001000.00000 86 D40 -0.05312 -0.07835 0.000001000.00000 87 D41 0.00773 0.02172 0.000001000.00000 88 D42 -0.16454 -0.10736 0.000001000.00000 RFO step: Lambda0=1.126073730D-06 Lambda=-1.02727581D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02712281 RMS(Int)= 0.00045839 Iteration 2 RMS(Cart)= 0.00048710 RMS(Int)= 0.00017490 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61325 -0.00271 0.00000 -0.00353 -0.00352 2.60973 R2 4.07921 0.00283 0.00000 -0.03431 -0.03427 4.04495 R3 2.02809 0.00026 0.00000 0.00170 0.00170 2.02980 R4 2.02880 0.00033 0.00000 0.00044 0.00044 2.02925 R5 2.59621 0.00478 0.00000 0.02057 0.02065 2.61686 R6 2.04075 -0.00263 0.00000 -0.00273 -0.00273 2.03802 R7 4.02855 0.00364 0.00000 -0.00309 -0.00315 4.02540 R8 2.02701 0.00051 0.00000 0.00218 0.00218 2.02919 R9 2.02788 0.00071 0.00000 0.00276 0.00276 2.03064 R10 2.62546 -0.00497 0.00000 -0.01201 -0.01210 2.61336 R11 2.03035 -0.00054 0.00000 -0.00165 -0.00165 2.02870 R12 2.02913 -0.00004 0.00000 0.00043 0.00043 2.02956 R13 2.60185 -0.00044 0.00000 0.00327 0.00329 2.60515 R14 2.03759 -0.00213 0.00000 -0.00190 -0.00190 2.03569 R15 2.02948 0.00004 0.00000 0.00034 0.00034 2.02982 R16 2.02824 0.00008 0.00000 0.00006 0.00006 2.02830 A1 1.78283 0.00007 0.00000 0.01672 0.01658 1.79941 A2 2.08252 -0.00050 0.00000 0.00765 0.00771 2.09022 A3 2.07667 0.00113 0.00000 0.01352 0.01354 2.09020 A4 1.75602 0.00131 0.00000 -0.00289 -0.00301 1.75301 A5 1.60921 -0.00168 0.00000 -0.02589 -0.02588 1.58333 A6 2.01405 -0.00049 0.00000 -0.01643 -0.01661 1.99744 A7 2.11958 0.00047 0.00000 -0.01301 -0.01326 2.10632 A8 2.03673 0.00090 0.00000 0.02278 0.02289 2.05961 A9 2.05074 -0.00135 0.00000 -0.00827 -0.00813 2.04261 A10 1.77312 0.00046 0.00000 0.01166 0.01164 1.78476 A11 2.11817 -0.00132 0.00000 -0.01236 -0.01308 2.10509 A12 2.09033 -0.00144 0.00000 -0.01899 -0.01943 2.07091 A13 1.68936 0.00334 0.00000 0.03498 0.03517 1.72453 A14 1.60783 0.00080 0.00000 0.01171 0.01190 1.61973 A15 1.99870 0.00092 0.00000 0.00776 0.00692 2.00562 A16 1.80750 0.00076 0.00000 -0.00176 -0.00216 1.80534 A17 1.57263 -0.00017 0.00000 -0.01070 -0.01050 1.56214 A18 1.75631 0.00171 0.00000 0.02439 0.02456 1.78087 A19 2.08083 -0.00012 0.00000 0.00728 0.00729 2.08812 A20 2.09089 -0.00112 0.00000 -0.00836 -0.00838 2.08251 A21 2.00549 0.00016 0.00000 -0.00458 -0.00456 2.00093 A22 2.11319 0.00136 0.00000 0.00273 0.00275 2.11594 A23 2.06289 -0.00019 0.00000 0.00555 0.00539 2.06827 A24 2.07446 -0.00170 0.00000 -0.01328 -0.01334 2.06112 A25 1.77906 0.00168 0.00000 0.00644 0.00637 1.78543 A26 1.59080 -0.00064 0.00000 0.02303 0.02294 1.61374 A27 1.74156 0.00013 0.00000 -0.02317 -0.02302 1.71854 A28 2.07418 -0.00062 0.00000 -0.00202 -0.00210 2.07209 A29 2.10415 0.00000 0.00000 0.00248 0.00238 2.10653 A30 2.01119 0.00003 0.00000 -0.00314 -0.00298 2.00821 D1 1.13276 -0.00223 0.00000 -0.04322 -0.04323 1.08954 D2 -1.58920 -0.00196 0.00000 -0.04557 -0.04556 -1.63477 D3 3.04725 -0.00079 0.00000 -0.03221 -0.03216 3.01509 D4 0.32528 -0.00052 0.00000 -0.03456 -0.03449 0.29079 D5 -0.60294 -0.00063 0.00000 -0.02675 -0.02674 -0.62967 D6 2.95828 -0.00036 0.00000 -0.02909 -0.02907 2.92921 D7 0.10313 -0.00126 0.00000 0.02956 0.02982 0.13295 D8 -1.98824 -0.00070 0.00000 0.02484 0.02487 -1.96336 D9 2.27287 -0.00062 0.00000 0.02586 0.02606 2.29893 D10 -2.04997 -0.00124 0.00000 0.01623 0.01642 -2.03355 D11 2.14185 -0.00068 0.00000 0.01151 0.01147 2.15331 D12 0.11977 -0.00060 0.00000 0.01253 0.01266 0.13242 D13 2.20251 -0.00053 0.00000 0.03939 0.03943 2.24194 D14 0.11114 0.00003 0.00000 0.03467 0.03448 0.14562 D15 -1.91094 0.00011 0.00000 0.03569 0.03567 -1.87527 D16 -1.23448 0.00211 0.00000 0.00914 0.00918 -1.22530 D17 -3.07497 -0.00181 0.00000 -0.03727 -0.03701 -3.11198 D18 0.49788 0.00291 0.00000 0.02451 0.02431 0.52219 D19 1.48428 0.00236 0.00000 0.01860 0.01863 1.50291 D20 -0.35622 -0.00157 0.00000 -0.02780 -0.02756 -0.38377 D21 -3.06655 0.00315 0.00000 0.03397 0.03376 -3.03279 D22 0.11225 -0.00066 0.00000 0.03667 0.03648 0.14873 D23 2.20971 -0.00073 0.00000 0.04098 0.04086 2.25056 D24 -2.05948 -0.00045 0.00000 0.03629 0.03611 -2.02337 D25 2.27680 -0.00083 0.00000 0.03834 0.03833 2.31513 D26 -1.90893 -0.00090 0.00000 0.04265 0.04271 -1.86622 D27 0.10507 -0.00062 0.00000 0.03796 0.03796 0.14303 D28 -1.99928 0.00054 0.00000 0.05130 0.05137 -1.94791 D29 0.09818 0.00047 0.00000 0.05562 0.05575 0.15393 D30 2.11218 0.00075 0.00000 0.05093 0.05100 2.16317 D31 1.10523 -0.00192 0.00000 -0.02925 -0.02929 1.07595 D32 -1.76153 0.00056 0.00000 -0.00657 -0.00644 -1.76797 D33 -0.60310 -0.00213 0.00000 -0.01780 -0.01780 -0.62090 D34 2.81332 0.00035 0.00000 0.00488 0.00505 2.81837 D35 3.04087 0.00021 0.00000 -0.00406 -0.00423 3.03664 D36 0.17410 0.00269 0.00000 0.01862 0.01861 0.19272 D37 -1.19726 0.00137 0.00000 -0.01140 -0.01125 -1.20851 D38 0.51372 0.00142 0.00000 0.01892 0.01895 0.53267 D39 -3.10064 0.00003 0.00000 0.01172 0.01178 -3.08885 D40 1.66772 -0.00089 0.00000 -0.03131 -0.03114 1.63659 D41 -2.90448 -0.00084 0.00000 -0.00099 -0.00093 -2.90542 D42 -0.23566 -0.00222 0.00000 -0.00819 -0.00810 -0.24376 Item Value Threshold Converged? Maximum Force 0.004971 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.083882 0.001800 NO RMS Displacement 0.027076 0.001200 NO Predicted change in Energy=-5.386595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174854 3.803083 1.507168 2 6 0 1.923639 2.457953 1.693468 3 6 0 2.054696 1.562780 0.645083 4 6 0 0.408225 2.082965 -0.602349 5 6 0 -0.077517 3.242660 -0.026449 6 6 0 0.701509 4.376417 0.064163 7 1 0 1.957406 4.500192 2.294884 8 1 0 1.271746 2.171966 2.503626 9 1 0 -0.955666 3.179610 0.594292 10 1 0 1.443857 4.554379 -0.691494 11 1 0 0.333019 5.256546 0.555715 12 1 0 2.962417 4.111603 0.845597 13 1 0 1.832951 0.521389 0.784287 14 1 0 2.773209 1.773513 -0.125650 15 1 0 1.075485 2.145784 -1.440985 16 1 0 -0.187915 1.190186 -0.570244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381011 0.000000 3 C 2.403453 1.384782 0.000000 4 C 3.244973 2.776306 2.130152 0.000000 5 C 2.781947 2.752909 2.796298 1.382931 0.000000 6 C 2.140495 2.797989 3.175710 2.406279 1.378585 7 H 1.074123 2.129221 3.370415 4.078837 3.333299 8 H 2.114019 1.078476 2.106727 3.225007 3.060748 9 H 3.319973 3.165340 3.417455 2.120090 1.077238 10 H 2.435758 3.211423 3.333050 2.681113 2.116003 11 H 2.531832 3.414187 4.076280 3.379110 2.136162 12 H 1.073832 2.128967 2.713054 3.568728 3.279744 13 H 3.377717 2.141288 1.073799 2.528067 3.422353 14 H 2.672691 2.121183 1.074569 2.432314 3.208562 15 H 3.556243 3.262149 2.377063 1.073542 2.129193 16 H 4.089689 3.345189 2.577819 1.073996 2.126159 6 7 8 9 10 6 C 0.000000 7 H 2.562950 0.000000 8 H 3.337027 2.436050 0.000000 9 H 2.111780 3.622422 3.101978 0.000000 10 H 1.074136 3.030696 3.989274 3.049746 0.000000 11 H 1.073329 2.497080 3.766988 2.444557 1.811775 12 H 2.406755 1.805957 3.060984 4.035237 2.205611 13 H 4.081664 4.257730 2.448567 3.857282 4.312114 14 H 3.332128 3.736214 3.053890 4.049683 3.133779 15 H 2.716809 4.503081 3.949577 3.055606 2.549267 16 H 3.368325 4.875192 3.541635 2.429690 3.741012 11 12 13 14 15 11 H 0.000000 12 H 2.882474 0.000000 13 H 4.972298 3.764185 0.000000 14 H 4.307006 2.538855 1.811045 0.000000 15 H 3.770265 3.557164 2.857316 2.179670 0.000000 16 H 4.251404 4.523701 2.523082 3.050605 1.807633 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 -1.168457 1.130362 0.112916 2 6 0 -1.370568 -0.122608 -0.431519 3 6 0 -0.966439 -1.260904 0.245669 4 6 0 1.156057 -1.133808 0.117588 5 6 0 1.371170 0.124538 -0.414194 6 6 0 0.963567 1.261036 0.251184 7 1 0 -1.379623 2.006210 -0.471926 8 1 0 -1.471160 -0.199183 -1.502559 9 1 0 1.603908 0.206576 -1.462786 10 1 0 0.940881 1.250339 1.325027 11 1 0 1.091470 2.230540 -0.191237 12 1 0 -1.259417 1.271669 1.173516 13 1 0 -1.099587 -2.232980 -0.190660 14 1 0 -0.955325 -1.244645 1.320058 15 1 0 1.219517 -1.279461 1.179309 16 1 0 1.397364 -2.000763 -0.468608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432460 3.7927777 2.4091081 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 229.3654286928 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= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.000409 -0.002784 -0.024945 Ang= 2.88 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=4724561. 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) = -231.601373002 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000816242 0.000556852 0.002012786 2 6 0.001896655 -0.001260691 -0.003942264 3 6 -0.004041254 -0.000103616 0.002290448 4 6 0.002133639 -0.001881059 0.002720934 5 6 -0.004049545 0.005222621 -0.008422009 6 6 -0.001910866 -0.000832543 0.002727188 7 1 0.000837445 -0.000668829 0.000719659 8 1 0.003169347 0.000684746 0.000269225 9 1 0.003080680 -0.001508648 0.002098530 10 1 0.000532065 0.000163524 0.000459082 11 1 -0.001959087 0.000225822 -0.001672503 12 1 0.000551189 -0.001424964 0.000081879 13 1 0.000567922 0.000196669 0.001188084 14 1 0.001276228 -0.000783366 0.001254865 15 1 -0.000727617 0.001230215 -0.000673868 16 1 -0.000540560 0.000183269 -0.001112035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422009 RMS 0.002221326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777780 RMS 0.001098521 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18086 0.00105 0.01326 0.01563 0.01641 Eigenvalues --- 0.02160 0.02410 0.02759 0.03547 0.04093 Eigenvalues --- 0.04472 0.05348 0.05417 0.05766 0.05972 Eigenvalues --- 0.06102 0.06590 0.06915 0.07302 0.07662 Eigenvalues --- 0.08384 0.09328 0.09854 0.11589 0.15157 Eigenvalues --- 0.17464 0.19804 0.28887 0.32226 0.32855 Eigenvalues --- 0.34902 0.35056 0.35235 0.35520 0.35718 Eigenvalues --- 0.35884 0.35941 0.36042 0.40088 0.43072 Eigenvalues --- 0.45237 0.702781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58604 -0.53476 -0.23498 -0.23395 0.20522 R1 D17 D35 D20 D4 1 0.20405 0.13239 -0.11580 0.11264 0.11141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 0.20405 -0.00070 -0.18086 2 R2 -0.58404 -0.53476 0.00044 0.00105 3 R3 0.00397 -0.00284 -0.00044 0.01326 4 R4 0.00289 -0.00168 -0.00048 0.01563 5 R5 -0.05253 -0.23395 0.00055 0.01641 6 R6 -0.00008 0.00203 -0.00053 0.02160 7 R7 0.57999 0.58604 0.00013 0.02410 8 R8 -0.00421 0.00033 0.00013 0.02759 9 R9 -0.00312 0.00230 -0.00066 0.03547 10 R10 -0.05452 -0.23498 -0.00082 0.04093 11 R11 -0.00313 0.00183 -0.00024 0.04472 12 R12 -0.00421 0.00111 0.00033 0.05348 13 R13 0.05286 0.20522 -0.00014 0.05417 14 R14 -0.00009 -0.00447 0.00026 0.05766 15 R15 0.00289 -0.00287 -0.00050 0.05972 16 R16 0.00397 -0.00261 -0.00151 0.06102 17 A1 0.10997 0.08903 0.00073 0.06590 18 A2 -0.03994 -0.02068 0.00085 0.06915 19 A3 -0.01517 -0.04529 -0.00025 0.07302 20 A4 0.04117 0.00327 -0.00009 0.07662 21 A5 -0.00004 0.04685 -0.00005 0.08384 22 A6 -0.01961 -0.00232 -0.00007 0.09328 23 A7 -0.00820 0.01191 0.00100 0.09854 24 A8 -0.00324 -0.01055 0.00057 0.11589 25 A9 0.01080 -0.00785 -0.00018 0.15157 26 A10 -0.10831 -0.08597 -0.00088 0.17464 27 A11 0.04149 0.04417 -0.00086 0.19804 28 A12 0.01233 0.02265 -0.00065 0.28887 29 A13 -0.04260 -0.02260 0.00125 0.32226 30 A14 -0.00143 -0.00684 0.00048 0.32855 31 A15 0.01997 -0.01191 0.00001 0.34902 32 A16 -0.10792 -0.09663 -0.00005 0.35056 33 A17 -0.00240 -0.02340 0.00004 0.35235 34 A18 -0.04204 -0.01567 -0.00007 0.35520 35 A19 0.01420 0.03873 -0.00016 0.35718 36 A20 0.04313 0.04051 0.00019 0.35884 37 A21 0.01981 -0.01142 0.00008 0.35941 38 A22 0.00745 0.03189 -0.00016 0.36042 39 A23 0.00370 -0.01975 -0.00032 0.40088 40 A24 -0.01141 -0.02106 0.00318 0.43072 41 A25 0.11154 0.09021 0.00093 0.45237 42 A26 -0.00190 0.04652 0.00911 0.70278 43 A27 0.04220 -0.01527 0.000001000.00000 44 A28 -0.01095 -0.02933 0.000001000.00000 45 A29 -0.04149 -0.02837 0.000001000.00000 46 A30 -0.01938 0.00135 0.000001000.00000 47 D1 0.05590 0.03565 0.000001000.00000 48 D2 0.05501 0.05490 0.000001000.00000 49 D3 0.16514 0.09215 0.000001000.00000 50 D4 0.16424 0.11141 0.000001000.00000 51 D5 -0.00658 -0.06041 0.000001000.00000 52 D6 -0.00748 -0.04116 0.000001000.00000 53 D7 0.00691 -0.00037 0.000001000.00000 54 D8 -0.00084 0.00133 0.000001000.00000 55 D9 0.01420 -0.00688 0.000001000.00000 56 D10 -0.00790 -0.01291 0.000001000.00000 57 D11 -0.01565 -0.01122 0.000001000.00000 58 D12 -0.00061 -0.01942 0.000001000.00000 59 D13 0.00803 -0.02067 0.000001000.00000 60 D14 0.00029 -0.01898 0.000001000.00000 61 D15 0.01532 -0.02719 0.000001000.00000 62 D16 0.05776 0.06347 0.000001000.00000 63 D17 0.16804 0.13239 0.000001000.00000 64 D18 -0.00433 0.01152 0.000001000.00000 65 D19 0.05548 0.04371 0.000001000.00000 66 D20 0.16575 0.11264 0.000001000.00000 67 D21 -0.00662 -0.00823 0.000001000.00000 68 D22 -0.00624 -0.01087 0.000001000.00000 69 D23 -0.00624 0.01030 0.000001000.00000 70 D24 0.00974 -0.00825 0.000001000.00000 71 D25 -0.01345 -0.00038 0.000001000.00000 72 D26 -0.01345 0.02080 0.000001000.00000 73 D27 0.00253 0.00224 0.000001000.00000 74 D28 0.00114 -0.01679 0.000001000.00000 75 D29 0.00114 0.00439 0.000001000.00000 76 D30 0.01712 -0.01417 0.000001000.00000 77 D31 -0.06059 -0.04792 0.000001000.00000 78 D32 -0.05764 -0.00987 0.000001000.00000 79 D33 0.00300 0.02622 0.000001000.00000 80 D34 0.00595 0.06426 0.000001000.00000 81 D35 -0.16803 -0.11580 0.000001000.00000 82 D36 -0.16508 -0.07775 0.000001000.00000 83 D37 -0.05201 -0.04021 0.000001000.00000 84 D38 0.00849 0.05911 0.000001000.00000 85 D39 -0.16409 -0.07198 0.000001000.00000 86 D40 -0.05247 -0.07794 0.000001000.00000 87 D41 0.00803 0.02139 0.000001000.00000 88 D42 -0.16455 -0.10971 0.000001000.00000 RFO step: Lambda0=2.720943664D-06 Lambda=-4.52711484D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03162396 RMS(Int)= 0.00060179 Iteration 2 RMS(Cart)= 0.00063305 RMS(Int)= 0.00022031 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 -0.00067 0.00000 0.01083 0.01075 2.62048 R2 4.04495 0.00378 0.00000 -0.02218 -0.02225 4.02270 R3 2.02980 -0.00008 0.00000 0.00063 0.00063 2.03043 R4 2.02925 -0.00006 0.00000 0.00053 0.00053 2.02978 R5 2.61686 -0.00299 0.00000 -0.01661 -0.01664 2.60022 R6 2.03802 -0.00190 0.00000 -0.00327 -0.00327 2.03475 R7 4.02540 0.00181 0.00000 -0.03623 -0.03615 3.98925 R8 2.02919 -0.00015 0.00000 -0.00111 -0.00111 2.02808 R9 2.03064 -0.00020 0.00000 -0.00017 -0.00017 2.03047 R10 2.61336 0.00097 0.00000 0.00911 0.00918 2.62254 R11 2.02870 0.00015 0.00000 0.00071 0.00071 2.02941 R12 2.02956 0.00011 0.00000 0.00097 0.00097 2.03052 R13 2.60515 -0.00151 0.00000 0.00120 0.00124 2.60638 R14 2.03569 -0.00121 0.00000 -0.00080 -0.00080 2.03489 R15 2.02982 0.00007 0.00000 0.00092 0.00092 2.03074 R16 2.02830 0.00009 0.00000 0.00118 0.00118 2.02948 A1 1.79941 0.00016 0.00000 0.01247 0.01210 1.81150 A2 2.09022 -0.00072 0.00000 -0.02287 -0.02361 2.06662 A3 2.09020 -0.00041 0.00000 -0.00508 -0.00548 2.08472 A4 1.75301 0.00134 0.00000 0.04128 0.04177 1.79479 A5 1.58333 -0.00011 0.00000 0.00847 0.00864 1.59197 A6 1.99744 0.00050 0.00000 -0.00134 -0.00222 1.99522 A7 2.10632 0.00220 0.00000 -0.00039 -0.00065 2.10567 A8 2.05961 -0.00205 0.00000 -0.01815 -0.01807 2.04154 A9 2.04261 0.00002 0.00000 0.02122 0.02133 2.06395 A10 1.78476 0.00059 0.00000 0.00931 0.00891 1.79367 A11 2.10509 -0.00028 0.00000 0.01631 0.01622 2.12132 A12 2.07091 -0.00078 0.00000 -0.01273 -0.01268 2.05823 A13 1.72453 0.00144 0.00000 0.00740 0.00735 1.73188 A14 1.61973 -0.00008 0.00000 -0.00704 -0.00694 1.61279 A15 2.00562 0.00013 0.00000 -0.00928 -0.00927 1.99635 A16 1.80534 0.00036 0.00000 0.01212 0.01199 1.81733 A17 1.56214 0.00071 0.00000 0.01858 0.01865 1.58078 A18 1.78087 0.00047 0.00000 0.00086 0.00096 1.78183 A19 2.08812 -0.00040 0.00000 -0.00452 -0.00480 2.08332 A20 2.08251 -0.00045 0.00000 -0.00747 -0.00755 2.07496 A21 2.00093 0.00011 0.00000 -0.00344 -0.00360 1.99733 A22 2.11594 0.00152 0.00000 -0.00310 -0.00368 2.11226 A23 2.06827 -0.00149 0.00000 -0.00917 -0.00964 2.05863 A24 2.06112 -0.00054 0.00000 -0.00276 -0.00326 2.05786 A25 1.78543 0.00001 0.00000 0.00194 0.00168 1.78711 A26 1.61374 -0.00111 0.00000 0.01395 0.01399 1.62773 A27 1.71854 0.00221 0.00000 0.01944 0.01964 1.73819 A28 2.07209 0.00003 0.00000 -0.00378 -0.00391 2.06817 A29 2.10653 -0.00062 0.00000 -0.00740 -0.00753 2.09900 A30 2.00821 0.00007 0.00000 -0.00488 -0.00524 2.00297 D1 1.08954 -0.00074 0.00000 -0.04374 -0.04381 1.04573 D2 -1.63477 -0.00119 0.00000 -0.05577 -0.05566 -1.69043 D3 3.01509 0.00070 0.00000 0.00563 0.00511 3.02020 D4 0.29079 0.00026 0.00000 -0.00641 -0.00675 0.28404 D5 -0.62967 -0.00057 0.00000 -0.05988 -0.05974 -0.68941 D6 2.92921 -0.00101 0.00000 -0.07192 -0.07160 2.85761 D7 0.13295 -0.00045 0.00000 0.04524 0.04536 0.17831 D8 -1.96336 -0.00017 0.00000 0.04496 0.04517 -1.91819 D9 2.29893 -0.00030 0.00000 0.04500 0.04512 2.34405 D10 -2.03355 -0.00026 0.00000 0.04877 0.04868 -1.98487 D11 2.15331 0.00001 0.00000 0.04849 0.04849 2.20181 D12 0.13242 -0.00012 0.00000 0.04854 0.04844 0.18086 D13 2.24194 -0.00088 0.00000 0.04424 0.04411 2.28605 D14 0.14562 -0.00061 0.00000 0.04396 0.04392 0.18954 D15 -1.87527 -0.00074 0.00000 0.04401 0.04386 -1.83141 D16 -1.22530 0.00174 0.00000 0.00451 0.00466 -1.22064 D17 -3.11198 -0.00033 0.00000 -0.01798 -0.01797 -3.12995 D18 0.52219 0.00175 0.00000 -0.00234 -0.00236 0.51983 D19 1.50291 0.00170 0.00000 0.00743 0.00755 1.51046 D20 -0.38377 -0.00037 0.00000 -0.01506 -0.01508 -0.39885 D21 -3.03279 0.00171 0.00000 0.00058 0.00053 -3.03226 D22 0.14873 -0.00084 0.00000 0.04231 0.04222 0.19095 D23 2.25056 -0.00102 0.00000 0.04427 0.04429 2.29485 D24 -2.02337 -0.00069 0.00000 0.04512 0.04509 -1.97828 D25 2.31513 -0.00042 0.00000 0.06570 0.06567 2.38080 D26 -1.86622 -0.00059 0.00000 0.06765 0.06773 -1.79849 D27 0.14303 -0.00027 0.00000 0.06850 0.06854 0.21157 D28 -1.94791 -0.00011 0.00000 0.05582 0.05576 -1.89214 D29 0.15393 -0.00029 0.00000 0.05777 0.05783 0.21176 D30 2.16317 0.00003 0.00000 0.05862 0.05863 2.22181 D31 1.07595 -0.00088 0.00000 -0.03880 -0.03875 1.03720 D32 -1.76797 0.00117 0.00000 0.01932 0.01928 -1.74870 D33 -0.62090 -0.00182 0.00000 -0.06685 -0.06672 -0.68762 D34 2.81837 0.00024 0.00000 -0.00873 -0.00870 2.80967 D35 3.03664 -0.00026 0.00000 -0.03283 -0.03285 3.00379 D36 0.19272 0.00180 0.00000 0.02529 0.02517 0.21789 D37 -1.20851 0.00232 0.00000 0.00365 0.00380 -1.20471 D38 0.53267 0.00103 0.00000 0.02011 0.02010 0.55277 D39 -3.08885 -0.00016 0.00000 -0.01863 -0.01844 -3.10730 D40 1.63659 0.00012 0.00000 -0.05530 -0.05525 1.58134 D41 -2.90542 -0.00118 0.00000 -0.03883 -0.03895 -2.94437 D42 -0.24376 -0.00236 0.00000 -0.07758 -0.07749 -0.32125 Item Value Threshold Converged? Maximum Force 0.003778 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.102799 0.001800 NO RMS Displacement 0.031586 0.001200 NO Predicted change in Energy=-2.471507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.149734 3.803570 1.517820 2 6 0 1.921986 2.446551 1.689773 3 6 0 2.050810 1.574349 0.633372 4 6 0 0.403001 2.074013 -0.587884 5 6 0 -0.078347 3.255029 -0.040655 6 6 0 0.721083 4.375531 0.047017 7 1 0 1.929915 4.466299 2.334476 8 1 0 1.294897 2.157439 2.515939 9 1 0 -0.939583 3.198736 0.603268 10 1 0 1.469714 4.531609 -0.707969 11 1 0 0.346313 5.273605 0.501316 12 1 0 2.959160 4.127831 0.890603 13 1 0 1.867774 0.523063 0.747756 14 1 0 2.755815 1.820367 -0.139253 15 1 0 1.041147 2.115044 -1.450665 16 1 0 -0.201505 1.187992 -0.523802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386701 0.000000 3 C 2.400304 1.375978 0.000000 4 C 3.236733 2.762937 2.111020 0.000000 5 C 2.773822 2.765745 2.795050 1.387788 0.000000 6 C 2.128719 2.803886 3.155726 2.408582 1.379239 7 H 1.074456 2.120162 3.357342 4.073658 3.337894 8 H 2.106356 1.076744 2.110796 3.230504 3.102688 9 H 3.278126 3.151959 3.403232 2.118107 1.076816 10 H 2.438566 3.209545 3.298826 2.681805 2.114582 11 H 2.539018 3.447812 4.075198 3.380379 2.132773 12 H 1.074112 2.130987 2.722414 3.596949 3.294765 13 H 3.381454 2.142462 1.073214 2.516930 3.445666 14 H 2.654491 2.105401 1.074479 2.408596 3.178120 15 H 3.590542 3.278433 2.378020 1.073920 2.130953 16 H 4.066669 3.315584 2.561493 1.074507 2.126320 6 7 8 9 10 6 C 0.000000 7 H 2.588818 0.000000 8 H 3.368200 2.401460 0.000000 9 H 2.109994 3.582989 3.120177 0.000000 10 H 1.074622 3.077746 4.007596 3.049689 0.000000 11 H 1.073954 2.553432 3.830014 2.443155 1.809684 12 H 2.404575 1.805180 3.048596 4.018206 2.221918 13 H 4.080128 4.250959 2.475045 3.880896 4.283226 14 H 3.271650 3.715159 3.049253 4.013378 3.054231 15 H 2.730439 4.543743 3.974938 3.052265 2.564187 16 H 3.367107 4.843552 3.524070 2.420358 3.742548 11 12 13 14 15 11 H 0.000000 12 H 2.879464 0.000000 13 H 4.994320 3.769069 0.000000 14 H 4.259212 2.535024 1.805103 0.000000 15 H 3.777504 3.634780 2.837388 2.178697 0.000000 16 H 4.247729 4.542356 2.518115 3.048526 1.806290 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 -1.160341 1.132182 0.094608 2 6 0 -1.375352 -0.136798 -0.421529 3 6 0 -0.953176 -1.253224 0.263070 4 6 0 1.147925 -1.136814 0.095057 5 6 0 1.377115 0.133773 -0.413899 6 6 0 0.957729 1.258158 0.265935 7 1 0 -1.401082 1.980984 -0.518611 8 1 0 -1.513409 -0.213872 -1.486600 9 1 0 1.575415 0.226965 -1.468188 10 1 0 0.934056 1.228922 1.339898 11 1 0 1.113490 2.234190 -0.154156 12 1 0 -1.278480 1.300417 1.148864 13 1 0 -1.102632 -2.241448 -0.127908 14 1 0 -0.915588 -1.201536 1.335647 15 1 0 1.252559 -1.308312 1.150019 16 1 0 1.372275 -1.989972 -0.518420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526494 3.8050892 2.4161697 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 229.5755650490 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000660 -0.002416 -0.000672 Ang= 0.30 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=4724507. 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) = -231.601214076 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.001538361 -0.002817588 0.003323358 2 6 0.000651297 0.007454372 0.002000265 3 6 -0.000760068 -0.003866153 -0.003988087 4 6 -0.002003506 0.001370996 0.001204283 5 6 -0.000148913 -0.001356789 -0.005294676 6 6 -0.002764866 0.001010749 0.001643626 7 1 -0.000172147 0.001175764 -0.000756622 8 1 0.001574528 -0.001833640 -0.000057145 9 1 0.001671870 -0.000436530 0.000989040 10 1 0.000731608 0.000054922 0.000674296 11 1 -0.000596786 -0.000126534 -0.000315074 12 1 -0.000579616 -0.000672938 -0.001168646 13 1 -0.000642761 -0.000000332 0.002189298 14 1 0.001661625 -0.001019339 0.000693396 15 1 0.000329384 0.000812286 0.000180979 16 1 -0.000490009 0.000250754 -0.001318291 ------------------------------------------------------------------- Cartesian Forces: Max 0.007454372 RMS 0.001984953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004022339 RMS 0.000939440 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17983 0.00376 0.01370 0.01569 0.01669 Eigenvalues --- 0.02329 0.02382 0.03057 0.03632 0.04070 Eigenvalues --- 0.04360 0.05244 0.05410 0.05762 0.05931 Eigenvalues --- 0.06138 0.06677 0.06953 0.07305 0.07652 Eigenvalues --- 0.08291 0.09271 0.09859 0.11525 0.15126 Eigenvalues --- 0.17424 0.19514 0.28865 0.31820 0.32835 Eigenvalues --- 0.34902 0.35055 0.35234 0.35519 0.35717 Eigenvalues --- 0.35883 0.35939 0.36041 0.40034 0.43108 Eigenvalues --- 0.44761 0.620861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57406 -0.54674 -0.23310 -0.23244 0.20466 R1 D17 D35 D42 D4 1 0.20361 0.13833 -0.11627 -0.11430 0.11199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05402 0.20361 -0.00047 -0.17983 2 R2 -0.58405 -0.54674 -0.00091 0.00376 3 R3 0.00400 -0.00287 0.00001 0.01370 4 R4 0.00292 -0.00163 -0.00158 0.01569 5 R5 -0.05239 -0.23244 0.00007 0.01669 6 R6 -0.00007 0.00141 0.00070 0.02329 7 R7 0.58073 0.57406 0.00007 0.02382 8 R8 -0.00419 0.00055 0.00051 0.03057 9 R9 -0.00310 0.00226 0.00026 0.03632 10 R10 -0.05450 -0.23310 0.00061 0.04070 11 R11 -0.00310 0.00217 -0.00045 0.04360 12 R12 -0.00419 0.00111 0.00000 0.05244 13 R13 0.05230 0.20466 -0.00008 0.05410 14 R14 -0.00007 -0.00253 -0.00056 0.05762 15 R15 0.00292 -0.00251 -0.00018 0.05931 16 R16 0.00400 -0.00266 0.00192 0.06138 17 A1 0.10977 0.08845 -0.00141 0.06677 18 A2 -0.04461 -0.02402 -0.00120 0.06953 19 A3 -0.01864 -0.04758 0.00019 0.07305 20 A4 0.04298 -0.00133 -0.00007 0.07652 21 A5 0.00092 0.05107 -0.00052 0.08291 22 A6 -0.02232 -0.00511 -0.00031 0.09271 23 A7 -0.01054 0.00952 -0.00137 0.09859 24 A8 -0.00171 -0.00768 0.00121 0.11525 25 A9 0.01176 -0.01104 0.00046 0.15126 26 A10 -0.10857 -0.08665 0.00147 0.17424 27 A11 0.04438 0.04224 -0.00017 0.19514 28 A12 0.01128 0.02343 0.00138 0.28865 29 A13 -0.04190 -0.02478 0.00194 0.31820 30 A14 -0.00118 -0.00044 0.00103 0.32835 31 A15 0.02011 -0.01055 -0.00011 0.34902 32 A16 -0.10853 -0.09320 0.00005 0.35055 33 A17 -0.00239 -0.02097 -0.00020 0.35234 34 A18 -0.04238 -0.01855 0.00009 0.35519 35 A19 0.01768 0.04009 0.00011 0.35717 36 A20 0.04375 0.04135 -0.00005 0.35883 37 A21 0.02130 -0.01092 -0.00010 0.35939 38 A22 0.00981 0.03240 0.00032 0.36041 39 A23 0.00195 -0.02274 0.00096 0.40034 40 A24 -0.01205 -0.02335 -0.00325 0.43108 41 A25 0.11074 0.09028 0.00311 0.44761 42 A26 -0.00145 0.05089 -0.00557 0.62086 43 A27 0.04360 -0.01585 0.000001000.00000 44 A28 -0.01235 -0.03208 0.000001000.00000 45 A29 -0.04449 -0.02955 0.000001000.00000 46 A30 -0.02105 -0.00110 0.000001000.00000 47 D1 0.05659 0.03692 0.000001000.00000 48 D2 0.05508 0.06430 0.000001000.00000 49 D3 0.16380 0.08460 0.000001000.00000 50 D4 0.16229 0.11199 0.000001000.00000 51 D5 -0.00541 -0.06220 0.000001000.00000 52 D6 -0.00692 -0.03481 0.000001000.00000 53 D7 0.00888 -0.00137 0.000001000.00000 54 D8 0.00075 -0.00001 0.000001000.00000 55 D9 0.01631 -0.00754 0.000001000.00000 56 D10 -0.00876 -0.01277 0.000001000.00000 57 D11 -0.01689 -0.01141 0.000001000.00000 58 D12 -0.00133 -0.01894 0.000001000.00000 59 D13 0.00844 -0.02069 0.000001000.00000 60 D14 0.00032 -0.01933 0.000001000.00000 61 D15 0.01587 -0.02687 0.000001000.00000 62 D16 0.05530 0.06311 0.000001000.00000 63 D17 0.16712 0.13833 0.000001000.00000 64 D18 -0.00508 0.02014 0.000001000.00000 65 D19 0.05371 0.03622 0.000001000.00000 66 D20 0.16552 0.11145 0.000001000.00000 67 D21 -0.00667 -0.00675 0.000001000.00000 68 D22 -0.00733 -0.01449 0.000001000.00000 69 D23 -0.00697 0.00617 0.000001000.00000 70 D24 0.00963 -0.01219 0.000001000.00000 71 D25 -0.01479 -0.00962 0.000001000.00000 72 D26 -0.01443 0.01104 0.000001000.00000 73 D27 0.00217 -0.00732 0.000001000.00000 74 D28 0.00035 -0.02352 0.000001000.00000 75 D29 0.00070 -0.00285 0.000001000.00000 76 D30 0.01730 -0.02122 0.000001000.00000 77 D31 -0.06043 -0.04840 0.000001000.00000 78 D32 -0.05703 -0.00021 0.000001000.00000 79 D33 0.00242 0.01971 0.000001000.00000 80 D34 0.00582 0.06790 0.000001000.00000 81 D35 -0.16760 -0.11627 0.000001000.00000 82 D36 -0.16420 -0.06807 0.000001000.00000 83 D37 -0.05193 -0.03609 0.000001000.00000 84 D38 0.00810 0.06731 0.000001000.00000 85 D39 -0.16328 -0.06623 0.000001000.00000 86 D40 -0.05258 -0.08415 0.000001000.00000 87 D41 0.00745 0.01925 0.000001000.00000 88 D42 -0.16392 -0.11430 0.000001000.00000 RFO step: Lambda0=1.227866720D-06 Lambda=-6.71277509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02524081 RMS(Int)= 0.00034971 Iteration 2 RMS(Cart)= 0.00039404 RMS(Int)= 0.00011049 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62048 -0.00191 0.00000 -0.00708 -0.00713 2.61336 R2 4.02270 0.00175 0.00000 0.02816 0.02813 4.05083 R3 2.03043 0.00019 0.00000 -0.00082 -0.00082 2.02960 R4 2.02978 0.00004 0.00000 -0.00032 -0.00032 2.02946 R5 2.60022 0.00402 0.00000 0.00841 0.00836 2.60858 R6 2.03475 -0.00047 0.00000 0.00293 0.00293 2.03769 R7 3.98925 0.00246 0.00000 0.03736 0.03739 4.02664 R8 2.02808 0.00034 0.00000 0.00027 0.00027 2.02835 R9 2.03047 0.00036 0.00000 0.00007 0.00007 2.03054 R10 2.62254 -0.00173 0.00000 -0.00686 -0.00680 2.61574 R11 2.02941 0.00008 0.00000 -0.00044 -0.00044 2.02898 R12 2.03052 -0.00001 0.00000 -0.00068 -0.00068 2.02984 R13 2.60638 -0.00020 0.00000 -0.00195 -0.00191 2.60447 R14 2.03489 -0.00072 0.00000 0.00022 0.00022 2.03511 R15 2.03074 0.00004 0.00000 -0.00096 -0.00096 2.02978 R16 2.02948 -0.00003 0.00000 -0.00070 -0.00070 2.02878 A1 1.81150 -0.00036 0.00000 -0.00577 -0.00603 1.80547 A2 2.06662 0.00040 0.00000 0.01957 0.01939 2.08601 A3 2.08472 0.00022 0.00000 -0.00305 -0.00317 2.08155 A4 1.79479 -0.00019 0.00000 -0.02287 -0.02259 1.77219 A5 1.59197 -0.00078 0.00000 -0.00845 -0.00843 1.58354 A6 1.99522 0.00009 0.00000 0.00271 0.00238 1.99760 A7 2.10567 0.00145 0.00000 0.00127 0.00110 2.10677 A8 2.04154 0.00069 0.00000 0.01298 0.01305 2.05459 A9 2.06395 -0.00209 0.00000 -0.00995 -0.00994 2.05400 A10 1.79367 -0.00030 0.00000 -0.00272 -0.00298 1.79070 A11 2.12132 -0.00079 0.00000 -0.00537 -0.00535 2.11597 A12 2.05823 -0.00033 0.00000 0.00705 0.00704 2.06527 A13 1.73188 0.00132 0.00000 -0.00010 0.00002 1.73190 A14 1.61279 0.00058 0.00000 -0.00796 -0.00788 1.60491 A15 1.99635 0.00039 0.00000 0.00378 0.00375 2.00010 A16 1.81733 0.00001 0.00000 -0.01235 -0.01243 1.80490 A17 1.58078 -0.00047 0.00000 -0.00941 -0.00935 1.57143 A18 1.78183 0.00114 0.00000 -0.00272 -0.00267 1.77916 A19 2.08332 0.00025 0.00000 0.00640 0.00625 2.08957 A20 2.07496 -0.00068 0.00000 0.00281 0.00272 2.07768 A21 1.99733 0.00010 0.00000 0.00397 0.00387 2.00121 A22 2.11226 0.00182 0.00000 0.00858 0.00818 2.12044 A23 2.05863 -0.00087 0.00000 0.00437 0.00408 2.06271 A24 2.05786 -0.00115 0.00000 0.00143 0.00112 2.05898 A25 1.78711 0.00077 0.00000 -0.00462 -0.00477 1.78234 A26 1.62773 -0.00097 0.00000 -0.01408 -0.01401 1.61373 A27 1.73819 0.00018 0.00000 -0.00651 -0.00643 1.73175 A28 2.06817 -0.00045 0.00000 0.00762 0.00749 2.07567 A29 2.09900 0.00030 0.00000 -0.00020 -0.00024 2.09876 A30 2.00297 0.00011 0.00000 0.00516 0.00500 2.00797 D1 1.04573 -0.00071 0.00000 0.03164 0.03161 1.07734 D2 -1.69043 -0.00035 0.00000 0.02234 0.02231 -1.66812 D3 3.02020 -0.00100 0.00000 0.00899 0.00881 3.02900 D4 0.28404 -0.00064 0.00000 -0.00031 -0.00049 0.28355 D5 -0.68941 0.00036 0.00000 0.04635 0.04641 -0.64300 D6 2.85761 0.00073 0.00000 0.03705 0.03712 2.89473 D7 0.17831 -0.00100 0.00000 -0.03978 -0.03979 0.13852 D8 -1.91819 -0.00040 0.00000 -0.04278 -0.04277 -1.96096 D9 2.34405 -0.00033 0.00000 -0.04409 -0.04410 2.29995 D10 -1.98487 -0.00120 0.00000 -0.04887 -0.04888 -2.03375 D11 2.20181 -0.00060 0.00000 -0.05188 -0.05186 2.14994 D12 0.18086 -0.00054 0.00000 -0.05319 -0.05319 0.12767 D13 2.28605 -0.00106 0.00000 -0.04647 -0.04653 2.23952 D14 0.18954 -0.00046 0.00000 -0.04947 -0.04951 0.14003 D15 -1.83141 -0.00040 0.00000 -0.05078 -0.05084 -1.88225 D16 -1.22064 0.00099 0.00000 0.00314 0.00327 -1.21737 D17 -3.12995 -0.00009 0.00000 0.00770 0.00783 -3.12212 D18 0.51983 0.00139 0.00000 -0.00552 -0.00549 0.51433 D19 1.51046 0.00126 0.00000 0.01778 0.01776 1.52822 D20 -0.39885 0.00018 0.00000 0.02234 0.02232 -0.37654 D21 -3.03226 0.00166 0.00000 0.00911 0.00900 -3.02327 D22 0.19095 -0.00072 0.00000 -0.03633 -0.03633 0.15462 D23 2.29485 -0.00059 0.00000 -0.03443 -0.03440 2.26045 D24 -1.97828 -0.00048 0.00000 -0.03292 -0.03292 -2.01120 D25 2.38080 -0.00117 0.00000 -0.04318 -0.04320 2.33760 D26 -1.79849 -0.00104 0.00000 -0.04129 -0.04126 -1.83975 D27 0.21157 -0.00093 0.00000 -0.03977 -0.03979 0.17178 D28 -1.89214 -0.00049 0.00000 -0.04092 -0.04094 -1.93308 D29 0.21176 -0.00036 0.00000 -0.03903 -0.03900 0.17276 D30 2.22181 -0.00025 0.00000 -0.03751 -0.03752 2.18429 D31 1.03720 -0.00101 0.00000 0.03517 0.03515 1.07235 D32 -1.74870 -0.00013 0.00000 -0.01036 -0.01042 -1.75912 D33 -0.68762 -0.00054 0.00000 0.05176 0.05183 -0.63579 D34 2.80967 0.00034 0.00000 0.00623 0.00626 2.81593 D35 3.00379 0.00009 0.00000 0.02451 0.02448 3.02827 D36 0.21789 0.00097 0.00000 -0.02103 -0.02109 0.19680 D37 -1.20471 0.00077 0.00000 -0.00266 -0.00259 -1.20730 D38 0.55277 -0.00007 0.00000 -0.01958 -0.01963 0.53314 D39 -3.10730 -0.00012 0.00000 0.00867 0.00874 -3.09856 D40 1.58134 -0.00005 0.00000 0.04343 0.04346 1.62480 D41 -2.94437 -0.00089 0.00000 0.02651 0.02643 -2.91794 D42 -0.32125 -0.00094 0.00000 0.05476 0.05479 -0.26645 Item Value Threshold Converged? Maximum Force 0.004022 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.073834 0.001800 NO RMS Displacement 0.025295 0.001200 NO Predicted change in Energy=-3.548871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167866 3.802015 1.511103 2 6 0 1.922420 2.453682 1.696161 3 6 0 2.050466 1.563600 0.648847 4 6 0 0.407468 2.081834 -0.605078 5 6 0 -0.076024 3.247132 -0.035602 6 6 0 0.702960 4.380327 0.056917 7 1 0 1.962812 4.491565 2.308594 8 1 0 1.291702 2.167494 2.522608 9 1 0 -0.950581 3.182957 0.589548 10 1 0 1.450721 4.559416 -0.693086 11 1 0 0.321480 5.261097 0.537856 12 1 0 2.960670 4.105889 0.853474 13 1 0 1.844957 0.518125 0.778612 14 1 0 2.760141 1.787054 -0.126402 15 1 0 1.068284 2.136353 -1.449566 16 1 0 -0.193425 1.192488 -0.562873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382929 0.000000 3 C 2.401618 1.380401 0.000000 4 C 3.245958 2.780117 2.130806 0.000000 5 C 2.781229 2.760859 2.797268 1.384191 0.000000 6 C 2.143607 2.808232 3.178066 2.410109 1.378226 7 H 1.074020 2.128303 3.366812 4.088445 3.346748 8 H 2.112455 1.078297 2.109832 3.251404 3.095275 9 H 3.310167 3.163948 3.410589 2.117523 1.076932 10 H 2.438525 3.219491 3.336974 2.689709 2.117859 11 H 2.546620 3.433112 4.083282 3.379557 2.131412 12 H 1.073943 2.125529 2.708058 3.569736 3.278632 13 H 3.380051 2.143426 1.073355 2.534987 3.435199 14 H 2.663132 2.113741 1.074514 2.418903 3.191222 15 H 3.570583 3.275033 2.386642 1.073689 2.131328 16 H 4.084936 3.342251 2.577021 1.074146 2.124466 6 7 8 9 10 6 C 0.000000 7 H 2.582567 0.000000 8 H 3.364949 2.428476 0.000000 9 H 2.109880 3.627042 3.129811 0.000000 10 H 1.074115 3.045804 4.010894 3.050581 0.000000 11 H 1.073585 2.534100 3.801441 2.437105 1.811838 12 H 2.409787 1.806056 3.054315 4.027325 2.208502 13 H 4.091651 4.259456 2.463338 3.866796 4.318953 14 H 3.315217 3.725495 3.052589 4.028720 3.117964 15 H 2.727338 4.524485 3.978574 3.054371 2.567052 16 H 3.368971 4.876330 3.560398 2.421430 3.749184 11 12 13 14 15 11 H 0.000000 12 H 2.898179 0.000000 13 H 4.987458 3.757988 0.000000 14 H 4.296193 2.525344 1.807427 0.000000 15 H 3.777775 3.572700 2.861234 2.176040 0.000000 16 H 4.246211 4.521312 2.531670 3.044268 1.808042 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 -1.156021 1.141419 0.111300 2 6 0 -1.377578 -0.113315 -0.426331 3 6 0 -0.977572 -1.249678 0.247601 4 6 0 1.146465 -1.146548 0.112823 5 6 0 1.373975 0.112880 -0.414496 6 6 0 0.980089 1.253852 0.250745 7 1 0 -1.379429 2.014476 -0.472977 8 1 0 -1.511675 -0.185030 -1.493850 9 1 0 1.595226 0.191902 -1.465489 10 1 0 0.956596 1.247219 1.324583 11 1 0 1.131026 2.218957 -0.194646 12 1 0 -1.246380 1.281401 1.172240 13 1 0 -1.129339 -2.226813 -0.169851 14 1 0 -0.947560 -1.221765 1.321332 15 1 0 1.221924 -1.301555 1.172581 16 1 0 1.373459 -2.010456 -0.483774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450213 3.7804173 2.4026754 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 229.2388070493 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000322 0.000503 0.005459 Ang= -0.63 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) = -231.601622382 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000520070 -0.000843745 0.001584865 2 6 0.001093694 0.001838660 -0.000083913 3 6 -0.002412744 -0.001216098 -0.001571600 4 6 0.000442940 -0.000696900 0.002958460 5 6 -0.002971577 0.002363493 -0.008118083 6 6 -0.001716969 -0.000304981 0.003148320 7 1 0.000107002 -0.000079946 0.000190636 8 1 0.002300192 -0.000117437 -0.000509764 9 1 0.002579181 -0.001100792 0.001930258 10 1 0.000350557 0.000024335 0.000294855 11 1 -0.000920026 0.000238772 -0.001054143 12 1 -0.000037665 -0.000610931 -0.000368783 13 1 -0.000269867 0.000162455 0.001867335 14 1 0.001610970 -0.000897138 0.001192515 15 1 -0.000281552 0.001132069 -0.000121239 16 1 -0.000394203 0.000108186 -0.001339718 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118083 RMS 0.001780948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307557 RMS 0.000790023 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17968 0.00408 0.01359 0.01484 0.01670 Eigenvalues --- 0.02250 0.02395 0.03133 0.03706 0.04040 Eigenvalues --- 0.04367 0.05219 0.05426 0.05777 0.05940 Eigenvalues --- 0.06256 0.06848 0.07007 0.07365 0.07666 Eigenvalues --- 0.08277 0.09280 0.09965 0.11679 0.15171 Eigenvalues --- 0.17541 0.19438 0.28908 0.31635 0.32822 Eigenvalues --- 0.34902 0.35056 0.35235 0.35520 0.35718 Eigenvalues --- 0.35884 0.35940 0.36042 0.40073 0.43234 Eigenvalues --- 0.44532 0.589391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57280 -0.54773 -0.23316 -0.23160 0.20475 R1 D17 D35 D42 D4 1 0.20310 0.14109 -0.11797 -0.11723 0.11542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05367 0.20310 -0.00039 -0.17968 2 R2 -0.58384 -0.54773 -0.00062 0.00408 3 R3 0.00399 -0.00275 0.00060 0.01359 4 R4 0.00291 -0.00166 0.00103 0.01484 5 R5 -0.05255 -0.23160 -0.00006 0.01670 6 R6 -0.00007 0.00035 -0.00006 0.02250 7 R7 0.58053 0.57280 -0.00002 0.02395 8 R8 -0.00419 0.00076 0.00029 0.03133 9 R9 -0.00311 0.00226 0.00004 0.03706 10 R10 -0.05443 -0.23316 -0.00025 0.04040 11 R11 -0.00311 0.00210 -0.00007 0.04367 12 R12 -0.00419 0.00113 0.00031 0.05219 13 R13 0.05268 0.20475 0.00001 0.05426 14 R14 -0.00008 -0.00222 0.00017 0.05777 15 R15 0.00291 -0.00239 -0.00006 0.05940 16 R16 0.00399 -0.00272 -0.00012 0.06256 17 A1 0.10993 0.08765 0.00005 0.06848 18 A2 -0.04250 -0.02476 0.00018 0.07007 19 A3 -0.01616 -0.04302 -0.00008 0.07365 20 A4 0.04159 -0.00302 -0.00014 0.07666 21 A5 0.00073 0.05082 -0.00053 0.08277 22 A6 -0.02069 -0.00205 -0.00025 0.09280 23 A7 -0.00853 0.01402 -0.00007 0.09965 24 A8 -0.00295 -0.01004 0.00001 0.11679 25 A9 0.01101 -0.01403 0.00050 0.15171 26 A10 -0.10849 -0.08950 0.00041 0.17541 27 A11 0.04299 0.03896 -0.00094 0.19438 28 A12 0.01118 0.02460 -0.00005 0.28908 29 A13 -0.04177 -0.02610 0.00138 0.31635 30 A14 -0.00138 0.00378 0.00068 0.32822 31 A15 0.01961 -0.00959 0.00002 0.34902 32 A16 -0.10853 -0.09172 -0.00012 0.35056 33 A17 -0.00183 -0.02389 0.00002 0.35235 34 A18 -0.04243 -0.01714 -0.00002 0.35520 35 A19 0.01526 0.03774 -0.00002 0.35718 36 A20 0.04286 0.04130 0.00003 0.35884 37 A21 0.02021 -0.01207 0.00006 0.35940 38 A22 0.00788 0.03018 -0.00003 0.36042 39 A23 0.00336 -0.02142 0.00026 0.40073 40 A24 -0.01148 -0.02105 0.00065 0.43234 41 A25 0.11109 0.09274 0.00231 0.44532 42 A26 -0.00182 0.04686 -0.00654 0.58939 43 A27 0.04309 -0.01530 0.000001000.00000 44 A28 -0.01117 -0.03250 0.000001000.00000 45 A29 -0.04246 -0.02632 0.000001000.00000 46 A30 -0.01983 -0.00034 0.000001000.00000 47 D1 0.05594 0.03794 0.000001000.00000 48 D2 0.05473 0.06932 0.000001000.00000 49 D3 0.16479 0.08404 0.000001000.00000 50 D4 0.16359 0.11542 0.000001000.00000 51 D5 -0.00591 -0.06142 0.000001000.00000 52 D6 -0.00712 -0.03004 0.000001000.00000 53 D7 0.00721 -0.00058 0.000001000.00000 54 D8 -0.00017 0.00406 0.000001000.00000 55 D9 0.01499 -0.00308 0.000001000.00000 56 D10 -0.00886 -0.00794 0.000001000.00000 57 D11 -0.01624 -0.00330 0.000001000.00000 58 D12 -0.00108 -0.01045 0.000001000.00000 59 D13 0.00764 -0.01727 0.000001000.00000 60 D14 0.00026 -0.01263 0.000001000.00000 61 D15 0.01542 -0.01978 0.000001000.00000 62 D16 0.05648 0.06143 0.000001000.00000 63 D17 0.16761 0.14109 0.000001000.00000 64 D18 -0.00483 0.02148 0.000001000.00000 65 D19 0.05462 0.03094 0.000001000.00000 66 D20 0.16576 0.11060 0.000001000.00000 67 D21 -0.00669 -0.00901 0.000001000.00000 68 D22 -0.00593 -0.01171 0.000001000.00000 69 D23 -0.00602 0.00780 0.000001000.00000 70 D24 0.01005 -0.01191 0.000001000.00000 71 D25 -0.01405 -0.01138 0.000001000.00000 72 D26 -0.01413 0.00813 0.000001000.00000 73 D27 0.00193 -0.01158 0.000001000.00000 74 D28 0.00089 -0.02340 0.000001000.00000 75 D29 0.00080 -0.00389 0.000001000.00000 76 D30 0.01686 -0.02361 0.000001000.00000 77 D31 -0.06018 -0.05279 0.000001000.00000 78 D32 -0.05725 -0.00362 0.000001000.00000 79 D33 0.00325 0.01958 0.000001000.00000 80 D34 0.00619 0.06875 0.000001000.00000 81 D35 -0.16770 -0.11797 0.000001000.00000 82 D36 -0.16476 -0.06880 0.000001000.00000 83 D37 -0.05247 -0.03436 0.000001000.00000 84 D38 0.00826 0.06640 0.000001000.00000 85 D39 -0.16388 -0.06807 0.000001000.00000 86 D40 -0.05287 -0.08352 0.000001000.00000 87 D41 0.00786 0.01724 0.000001000.00000 88 D42 -0.16428 -0.11723 0.000001000.00000 RFO step: Lambda0=8.334641130D-07 Lambda=-2.96467376D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02036879 RMS(Int)= 0.00019449 Iteration 2 RMS(Cart)= 0.00023373 RMS(Int)= 0.00004321 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61336 -0.00102 0.00000 -0.00027 -0.00028 2.61308 R2 4.05083 0.00231 0.00000 0.01306 0.01307 4.06390 R3 2.02960 0.00007 0.00000 -0.00036 -0.00036 2.02925 R4 2.02946 0.00003 0.00000 0.00001 0.00001 2.02946 R5 2.60858 0.00010 0.00000 -0.00010 -0.00011 2.60847 R6 2.03769 -0.00170 0.00000 -0.00047 -0.00047 2.03721 R7 4.02664 0.00169 0.00000 0.01009 0.01008 4.03672 R8 2.02835 0.00012 0.00000 -0.00018 -0.00018 2.02817 R9 2.03054 0.00002 0.00000 -0.00023 -0.00023 2.03031 R10 2.61574 -0.00038 0.00000 -0.00148 -0.00147 2.61427 R11 2.02898 -0.00002 0.00000 -0.00024 -0.00024 2.02874 R12 2.02984 0.00008 0.00000 -0.00007 -0.00007 2.02977 R13 2.60447 -0.00064 0.00000 -0.00079 -0.00078 2.60369 R14 2.03511 -0.00091 0.00000 -0.00028 -0.00028 2.03483 R15 2.02978 0.00004 0.00000 -0.00067 -0.00067 2.02911 R16 2.02878 0.00005 0.00000 0.00014 0.00014 2.02892 A1 1.80547 -0.00010 0.00000 0.00144 0.00127 1.80674 A2 2.08601 -0.00040 0.00000 0.00689 0.00691 2.09291 A3 2.08155 0.00011 0.00000 -0.00512 -0.00510 2.07645 A4 1.77219 0.00054 0.00000 -0.00201 -0.00195 1.77024 A5 1.58354 -0.00034 0.00000 -0.00466 -0.00460 1.57894 A6 1.99760 0.00026 0.00000 0.00036 0.00034 1.99794 A7 2.10677 0.00151 0.00000 -0.00362 -0.00371 2.10306 A8 2.05459 -0.00075 0.00000 0.00244 0.00239 2.05698 A9 2.05400 -0.00071 0.00000 0.00726 0.00725 2.06125 A10 1.79070 0.00019 0.00000 0.00643 0.00631 1.79701 A11 2.11597 -0.00065 0.00000 0.00296 0.00294 2.11891 A12 2.06527 -0.00059 0.00000 -0.00353 -0.00350 2.06177 A13 1.73190 0.00115 0.00000 0.00337 0.00344 1.73533 A14 1.60491 0.00057 0.00000 -0.00832 -0.00832 1.59658 A15 2.00010 0.00037 0.00000 -0.00065 -0.00065 1.99945 A16 1.80490 0.00028 0.00000 -0.00829 -0.00840 1.79650 A17 1.57143 0.00015 0.00000 0.00627 0.00629 1.57772 A18 1.77916 0.00068 0.00000 -0.00360 -0.00355 1.77561 A19 2.08957 -0.00021 0.00000 0.00257 0.00258 2.09215 A20 2.07768 -0.00041 0.00000 -0.00083 -0.00085 2.07684 A21 2.00121 0.00008 0.00000 0.00155 0.00154 2.00275 A22 2.12044 0.00141 0.00000 0.00671 0.00661 2.12705 A23 2.06271 -0.00112 0.00000 -0.00350 -0.00346 2.05925 A24 2.05898 -0.00073 0.00000 -0.00127 -0.00125 2.05774 A25 1.78234 0.00045 0.00000 -0.00440 -0.00454 1.77780 A26 1.61373 -0.00082 0.00000 0.00172 0.00178 1.61551 A27 1.73175 0.00105 0.00000 -0.00189 -0.00187 1.72988 A28 2.07567 -0.00032 0.00000 0.00776 0.00776 2.08343 A29 2.09876 -0.00004 0.00000 -0.00612 -0.00611 2.09265 A30 2.00797 0.00002 0.00000 0.00091 0.00090 2.00887 D1 1.07734 -0.00055 0.00000 0.01480 0.01478 1.09212 D2 -1.66812 -0.00050 0.00000 -0.00383 -0.00380 -1.67192 D3 3.02900 -0.00013 0.00000 0.01666 0.01661 3.04561 D4 0.28355 -0.00009 0.00000 -0.00198 -0.00198 0.28157 D5 -0.64300 -0.00011 0.00000 0.02116 0.02116 -0.62184 D6 2.89473 -0.00007 0.00000 0.00252 0.00257 2.89730 D7 0.13852 -0.00078 0.00000 -0.03244 -0.03247 0.10605 D8 -1.96096 -0.00030 0.00000 -0.04020 -0.04021 -2.00117 D9 2.29995 -0.00029 0.00000 -0.04123 -0.04125 2.25870 D10 -2.03375 -0.00052 0.00000 -0.03980 -0.03980 -2.07356 D11 2.14994 -0.00005 0.00000 -0.04755 -0.04754 2.10240 D12 0.12767 -0.00003 0.00000 -0.04859 -0.04858 0.07909 D13 2.23952 -0.00077 0.00000 -0.03887 -0.03889 2.20063 D14 0.14003 -0.00030 0.00000 -0.04662 -0.04662 0.09340 D15 -1.88225 -0.00028 0.00000 -0.04765 -0.04766 -1.92991 D16 -1.21737 0.00113 0.00000 0.01268 0.01278 -1.20459 D17 -3.12212 -0.00015 0.00000 0.00251 0.00255 -3.11957 D18 0.51433 0.00173 0.00000 0.00551 0.00553 0.51986 D19 1.52822 0.00108 0.00000 0.03026 0.03033 1.55855 D20 -0.37654 -0.00020 0.00000 0.02008 0.02011 -0.35643 D21 -3.02327 0.00168 0.00000 0.02309 0.02308 -3.00018 D22 0.15462 -0.00062 0.00000 -0.02754 -0.02752 0.12710 D23 2.26045 -0.00076 0.00000 -0.02431 -0.02432 2.23613 D24 -2.01120 -0.00058 0.00000 -0.02161 -0.02163 -2.03284 D25 2.33760 -0.00082 0.00000 -0.02073 -0.02069 2.31691 D26 -1.83975 -0.00096 0.00000 -0.01750 -0.01749 -1.85725 D27 0.17178 -0.00077 0.00000 -0.01481 -0.01481 0.15697 D28 -1.93308 -0.00019 0.00000 -0.02264 -0.02260 -1.95568 D29 0.17276 -0.00034 0.00000 -0.01941 -0.01941 0.15335 D30 2.18429 -0.00015 0.00000 -0.01672 -0.01672 2.16757 D31 1.07235 -0.00105 0.00000 0.02464 0.02457 1.09692 D32 -1.75912 0.00074 0.00000 0.01779 0.01775 -1.74137 D33 -0.63579 -0.00132 0.00000 0.02138 0.02138 -0.61441 D34 2.81593 0.00046 0.00000 0.01453 0.01456 2.83049 D35 3.02827 -0.00020 0.00000 0.01401 0.01397 3.04224 D36 0.19680 0.00158 0.00000 0.00716 0.00715 0.20395 D37 -1.20730 0.00166 0.00000 0.00402 0.00404 -1.20326 D38 0.53314 0.00086 0.00000 0.00586 0.00584 0.53898 D39 -3.09856 0.00009 0.00000 0.01194 0.01195 -3.08661 D40 1.62480 -0.00018 0.00000 0.01048 0.01048 1.63528 D41 -2.91794 -0.00099 0.00000 0.01231 0.01228 -2.90566 D42 -0.26645 -0.00176 0.00000 0.01839 0.01839 -0.24807 Item Value Threshold Converged? Maximum Force 0.002308 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.060784 0.001800 NO RMS Displacement 0.020374 0.001200 NO Predicted change in Energy=-1.526280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175492 3.799465 1.503143 2 6 0 1.918479 2.455610 1.703353 3 6 0 2.039869 1.556596 0.662974 4 6 0 0.416369 2.086646 -0.620143 5 6 0 -0.072150 3.243422 -0.039585 6 6 0 0.691814 4.385623 0.060966 7 1 0 1.993464 4.503097 2.293638 8 1 0 1.300291 2.180559 2.542623 9 1 0 -0.946378 3.165452 0.584202 10 1 0 1.432380 4.591582 -0.688770 11 1 0 0.299033 5.249784 0.562656 12 1 0 2.958893 4.084010 0.825884 13 1 0 1.824713 0.513707 0.797058 14 1 0 2.756009 1.769137 -0.109222 15 1 0 1.087567 2.149952 -1.455618 16 1 0 -0.183929 1.196389 -0.592047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.398904 1.380344 0.000000 4 C 3.246013 2.791254 2.136140 0.000000 5 C 2.782281 2.760631 2.792776 1.383412 0.000000 6 C 2.150524 2.815509 3.191090 2.413518 1.377815 7 H 1.073831 2.132197 3.367950 4.100802 3.361171 8 H 2.113611 1.078046 2.114092 3.285304 3.111442 9 H 3.315494 3.156545 3.392977 2.114556 1.076784 10 H 2.446251 3.243597 3.377484 2.704014 2.121930 11 H 2.551282 3.425084 4.084142 3.379086 2.127430 12 H 1.073946 2.122287 2.694247 3.541875 3.262337 13 H 3.379025 2.145029 1.073260 2.542839 3.427741 14 H 2.656869 2.111428 1.074392 2.415734 3.190118 15 H 3.557912 3.280692 2.397370 1.073561 2.132082 16 H 4.090562 3.357769 2.578779 1.074107 2.123218 6 7 8 9 10 6 C 0.000000 7 H 2.587067 0.000000 8 H 3.375081 2.436527 0.000000 9 H 2.108617 3.654331 3.138941 0.000000 10 H 1.073760 3.036017 4.033903 3.051687 0.000000 11 H 1.073660 2.534746 3.787206 2.428158 1.812118 12 H 2.411579 1.806097 3.053076 4.019116 2.209535 13 H 4.100857 4.264207 2.469901 3.841355 4.357829 14 H 3.337044 3.718836 3.052976 4.017239 3.170815 15 H 2.730361 4.518280 4.004013 3.054348 2.582346 16 H 3.371137 4.899238 3.605226 2.417044 3.761535 11 12 13 14 15 11 H 0.000000 12 H 2.916020 0.000000 13 H 4.981272 3.746233 0.000000 14 H 4.313126 2.504840 1.806865 0.000000 15 H 3.782086 3.528129 2.880145 2.177499 0.000000 16 H 4.242240 4.497356 2.535806 3.033875 1.808796 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 -1.143705 1.150537 0.127246 2 6 0 -1.382884 -0.093890 -0.426184 3 6 0 -0.994033 -1.241249 0.235413 4 6 0 1.137675 -1.158556 0.125511 5 6 0 1.371429 0.092539 -0.416661 6 6 0 1.001854 1.248629 0.235447 7 1 0 -1.369264 2.038252 -0.433289 8 1 0 -1.538387 -0.149965 -1.491480 9 1 0 1.585656 0.154735 -1.470085 10 1 0 0.994912 1.268513 1.309000 11 1 0 1.152603 2.201022 -0.236746 12 1 0 -1.211555 1.267820 1.192610 13 1 0 -1.154396 -2.213569 -0.189752 14 1 0 -0.967162 -1.222336 1.309302 15 1 0 1.205440 -1.302355 1.187237 16 1 0 1.360136 -2.030177 -0.461424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5431335 3.7686466 2.3957240 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 229.0842870686 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000220 -0.001644 0.005783 Ang= 0.69 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=4724505. 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) = -231.601840094 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000773129 -0.001112747 0.000988973 2 6 0.001792585 0.002387074 0.000514710 3 6 -0.002254349 -0.001169507 -0.002349300 4 6 0.000568317 -0.000895030 0.003862139 5 6 -0.003453587 0.002651878 -0.009127072 6 6 -0.001918334 -0.000487631 0.004339757 7 1 -0.000222528 -0.000324755 0.000339843 8 1 0.001645541 -0.000222479 -0.000964392 9 1 0.002583626 -0.001030257 0.002171301 10 1 0.000533867 -0.000436688 0.000237776 11 1 -0.000764393 0.000522123 -0.001412140 12 1 0.000039690 -0.000331771 -0.000188069 13 1 -0.000313604 0.000196766 0.002104362 14 1 0.001457685 -0.000995451 0.000953203 15 1 -0.000252634 0.001210319 -0.000150578 16 1 -0.000215012 0.000038155 -0.001320514 ------------------------------------------------------------------- Cartesian Forces: Max 0.009127072 RMS 0.002025288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121444 RMS 0.000797162 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17980 0.00378 0.01455 0.01557 0.01704 Eigenvalues --- 0.02232 0.02390 0.03002 0.03720 0.04032 Eigenvalues --- 0.04355 0.05231 0.05454 0.05781 0.05947 Eigenvalues --- 0.06289 0.06868 0.07014 0.07391 0.07676 Eigenvalues --- 0.08244 0.09309 0.10048 0.11739 0.15248 Eigenvalues --- 0.17647 0.19446 0.28929 0.31579 0.32810 Eigenvalues --- 0.34902 0.35055 0.35235 0.35521 0.35718 Eigenvalues --- 0.35884 0.35941 0.36043 0.40112 0.43340 Eigenvalues --- 0.44387 0.578421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57968 -0.54225 -0.23431 -0.23193 0.20473 R1 D17 D35 D42 D4 1 0.20265 0.14029 -0.12032 -0.11533 0.11268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05349 0.20265 -0.00067 -0.17980 2 R2 -0.58409 -0.54225 -0.00083 0.00378 3 R3 0.00397 -0.00275 -0.00053 0.01455 4 R4 0.00289 -0.00190 0.00095 0.01557 5 R5 -0.05284 -0.23193 0.00020 0.01704 6 R6 -0.00009 0.00025 -0.00032 0.02232 7 R7 0.58018 0.57968 -0.00002 0.02390 8 R8 -0.00422 0.00076 0.00019 0.03002 9 R9 -0.00313 0.00206 0.00000 0.03720 10 R10 -0.05424 -0.23431 -0.00060 0.04032 11 R11 -0.00313 0.00200 -0.00014 0.04355 12 R12 -0.00421 0.00095 0.00008 0.05231 13 R13 0.05276 0.20473 0.00013 0.05454 14 R14 -0.00009 -0.00235 0.00016 0.05781 15 R15 0.00289 -0.00230 -0.00012 0.05947 16 R16 0.00397 -0.00285 -0.00026 0.06289 17 A1 0.11018 0.08614 -0.00011 0.06868 18 A2 -0.04309 -0.02761 0.00000 0.07014 19 A3 -0.01509 -0.03995 0.00031 0.07391 20 A4 0.04112 -0.00320 -0.00029 0.07676 21 A5 0.00067 0.04914 0.00048 0.08244 22 A6 -0.02044 0.00038 -0.00021 0.09309 23 A7 -0.00682 0.01674 0.00032 0.10048 24 A8 -0.00393 -0.01037 0.00016 0.11739 25 A9 0.01027 -0.01522 0.00053 0.15248 26 A10 -0.10840 -0.09245 0.00033 0.17647 27 A11 0.04336 0.03776 -0.00090 0.19446 28 A12 0.01136 0.02680 0.00014 0.28929 29 A13 -0.04114 -0.02674 0.00156 0.31579 30 A14 -0.00208 0.00230 0.00083 0.32810 31 A15 0.01952 -0.00767 0.00002 0.34902 32 A16 -0.10843 -0.09198 -0.00008 0.35055 33 A17 -0.00167 -0.02700 0.00000 0.35235 34 A18 -0.04277 -0.01847 -0.00006 0.35521 35 A19 0.01479 0.03659 -0.00002 0.35718 36 A20 0.04231 0.04365 0.00001 0.35884 37 A21 0.02010 -0.01201 0.00008 0.35941 38 A22 0.00611 0.02824 0.00006 0.36043 39 A23 0.00436 -0.01883 0.00023 0.40112 40 A24 -0.01073 -0.02011 0.00073 0.43340 41 A25 0.11137 0.09271 0.00243 0.44387 42 A26 -0.00229 0.04294 -0.00644 0.57842 43 A27 0.04322 -0.01510 0.000001000.00000 44 A28 -0.01163 -0.03372 0.000001000.00000 45 A29 -0.04117 -0.02353 0.000001000.00000 46 A30 -0.01966 0.00031 0.000001000.00000 47 D1 0.05502 0.03915 0.000001000.00000 48 D2 0.05417 0.06849 0.000001000.00000 49 D3 0.16444 0.08334 0.000001000.00000 50 D4 0.16359 0.11268 0.000001000.00000 51 D5 -0.00636 -0.05750 0.000001000.00000 52 D6 -0.00721 -0.02816 0.000001000.00000 53 D7 0.00629 0.00264 0.000001000.00000 54 D8 -0.00073 0.00957 0.000001000.00000 55 D9 0.01428 0.00259 0.000001000.00000 56 D10 -0.00940 -0.00102 0.000001000.00000 57 D11 -0.01642 0.00592 0.000001000.00000 58 D12 -0.00142 -0.00106 0.000001000.00000 59 D13 0.00714 -0.01223 0.000001000.00000 60 D14 0.00012 -0.00529 0.000001000.00000 61 D15 0.01513 -0.01227 0.000001000.00000 62 D16 0.05712 0.05651 0.000001000.00000 63 D17 0.16811 0.14029 0.000001000.00000 64 D18 -0.00425 0.01436 0.000001000.00000 65 D19 0.05496 0.02815 0.000001000.00000 66 D20 0.16595 0.11193 0.000001000.00000 67 D21 -0.00641 -0.01400 0.000001000.00000 68 D22 -0.00434 -0.00651 0.000001000.00000 69 D23 -0.00521 0.01072 0.000001000.00000 70 D24 0.01049 -0.00987 0.000001000.00000 71 D25 -0.01344 -0.01007 0.000001000.00000 72 D26 -0.01430 0.00716 0.000001000.00000 73 D27 0.00140 -0.01343 0.000001000.00000 74 D28 0.00167 -0.02029 0.000001000.00000 75 D29 0.00080 -0.00305 0.000001000.00000 76 D30 0.01650 -0.02365 0.000001000.00000 77 D31 -0.06051 -0.05474 0.000001000.00000 78 D32 -0.05764 -0.01054 0.000001000.00000 79 D33 0.00327 0.02242 0.000001000.00000 80 D34 0.00614 0.06661 0.000001000.00000 81 D35 -0.16799 -0.12032 0.000001000.00000 82 D36 -0.16512 -0.07613 0.000001000.00000 83 D37 -0.05280 -0.03709 0.000001000.00000 84 D38 0.00852 0.05981 0.000001000.00000 85 D39 -0.16379 -0.07137 0.000001000.00000 86 D40 -0.05317 -0.08105 0.000001000.00000 87 D41 0.00815 0.01585 0.000001000.00000 88 D42 -0.16416 -0.11533 0.000001000.00000 RFO step: Lambda0=2.495388937D-06 Lambda=-3.70086725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02535129 RMS(Int)= 0.00029569 Iteration 2 RMS(Cart)= 0.00036690 RMS(Int)= 0.00007753 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 -0.00135 0.00000 -0.00237 -0.00238 2.61070 R2 4.06390 0.00212 0.00000 -0.01108 -0.01109 4.05281 R3 2.02925 0.00008 0.00000 -0.00011 -0.00011 2.02914 R4 2.02946 0.00006 0.00000 0.00079 0.00079 2.03026 R5 2.60847 0.00041 0.00000 0.00455 0.00458 2.61305 R6 2.03721 -0.00164 0.00000 0.00054 0.00054 2.03775 R7 4.03672 0.00126 0.00000 -0.01366 -0.01366 4.02306 R8 2.02817 0.00013 0.00000 0.00020 0.00020 2.02837 R9 2.03031 0.00009 0.00000 0.00029 0.00029 2.03060 R10 2.61427 -0.00042 0.00000 -0.00118 -0.00121 2.61306 R11 2.02874 0.00003 0.00000 0.00023 0.00023 2.02896 R12 2.02977 0.00005 0.00000 0.00014 0.00014 2.02991 R13 2.60369 -0.00070 0.00000 0.00255 0.00256 2.60625 R14 2.03483 -0.00077 0.00000 0.00100 0.00100 2.03583 R15 2.02911 0.00012 0.00000 0.00005 0.00005 2.02916 R16 2.02892 0.00004 0.00000 0.00054 0.00054 2.02946 A1 1.80674 -0.00014 0.00000 0.00511 0.00481 1.81154 A2 2.09291 -0.00042 0.00000 0.01047 0.01054 2.10345 A3 2.07645 0.00011 0.00000 -0.01082 -0.01083 2.06562 A4 1.77024 0.00042 0.00000 -0.00527 -0.00519 1.76505 A5 1.57894 -0.00015 0.00000 0.00666 0.00680 1.58574 A6 1.99794 0.00028 0.00000 -0.00371 -0.00372 1.99422 A7 2.10306 0.00160 0.00000 -0.00487 -0.00502 2.09805 A8 2.05698 -0.00053 0.00000 0.00932 0.00935 2.06633 A9 2.06125 -0.00109 0.00000 -0.00192 -0.00186 2.05940 A10 1.79701 -0.00006 0.00000 0.00835 0.00817 1.80518 A11 2.11891 -0.00079 0.00000 -0.00033 -0.00041 2.11849 A12 2.06177 -0.00040 0.00000 -0.00187 -0.00184 2.05993 A13 1.73533 0.00119 0.00000 0.01002 0.01012 1.74546 A14 1.59658 0.00066 0.00000 -0.00880 -0.00880 1.58779 A15 1.99945 0.00038 0.00000 -0.00295 -0.00294 1.99651 A16 1.79650 0.00058 0.00000 -0.00079 -0.00104 1.79545 A17 1.57772 -0.00009 0.00000 0.01108 0.01114 1.58886 A18 1.77561 0.00060 0.00000 -0.00457 -0.00445 1.77116 A19 2.09215 -0.00026 0.00000 -0.00043 -0.00044 2.09172 A20 2.07684 -0.00039 0.00000 -0.00252 -0.00249 2.07435 A21 2.00275 0.00010 0.00000 0.00043 0.00043 2.00318 A22 2.12705 0.00134 0.00000 0.00464 0.00449 2.13154 A23 2.05925 -0.00094 0.00000 -0.00051 -0.00051 2.05874 A24 2.05774 -0.00089 0.00000 -0.00815 -0.00813 2.04961 A25 1.77780 0.00052 0.00000 0.00177 0.00150 1.77930 A26 1.61551 -0.00105 0.00000 -0.00142 -0.00137 1.61414 A27 1.72988 0.00122 0.00000 0.00997 0.01013 1.74001 A28 2.08343 -0.00037 0.00000 0.00928 0.00931 2.09274 A29 2.09265 -0.00001 0.00000 -0.01202 -0.01201 2.08064 A30 2.00887 0.00003 0.00000 -0.00174 -0.00177 2.00710 D1 1.09212 -0.00048 0.00000 0.01465 0.01460 1.10673 D2 -1.67192 -0.00017 0.00000 0.00760 0.00760 -1.66432 D3 3.04561 -0.00027 0.00000 0.01684 0.01680 3.06241 D4 0.28157 0.00004 0.00000 0.00980 0.00979 0.29136 D5 -0.62184 -0.00025 0.00000 0.00720 0.00725 -0.61459 D6 2.89730 0.00005 0.00000 0.00015 0.00024 2.89754 D7 0.10605 -0.00067 0.00000 -0.04329 -0.04329 0.06276 D8 -2.00117 -0.00009 0.00000 -0.05285 -0.05284 -2.05401 D9 2.25870 -0.00007 0.00000 -0.05206 -0.05206 2.20664 D10 -2.07356 -0.00032 0.00000 -0.05473 -0.05471 -2.12827 D11 2.10240 0.00026 0.00000 -0.06428 -0.06426 2.03814 D12 0.07909 0.00028 0.00000 -0.06350 -0.06348 0.01561 D13 2.20063 -0.00061 0.00000 -0.05190 -0.05188 2.14875 D14 0.09340 -0.00004 0.00000 -0.06145 -0.06143 0.03197 D15 -1.92991 -0.00002 0.00000 -0.06066 -0.06065 -1.99056 D16 -1.20459 0.00095 0.00000 0.02222 0.02237 -1.18222 D17 -3.11957 -0.00015 0.00000 0.00365 0.00375 -3.11582 D18 0.51986 0.00156 0.00000 0.01609 0.01613 0.53599 D19 1.55855 0.00077 0.00000 0.03165 0.03172 1.59027 D20 -0.35643 -0.00033 0.00000 0.01308 0.01310 -0.34333 D21 -3.00018 0.00138 0.00000 0.02551 0.02548 -2.97471 D22 0.12710 -0.00048 0.00000 -0.03556 -0.03559 0.09151 D23 2.23613 -0.00069 0.00000 -0.03311 -0.03314 2.20299 D24 -2.03284 -0.00054 0.00000 -0.03056 -0.03060 -2.06344 D25 2.31691 -0.00088 0.00000 -0.02883 -0.02878 2.28813 D26 -1.85725 -0.00109 0.00000 -0.02638 -0.02633 -1.88358 D27 0.15697 -0.00094 0.00000 -0.02383 -0.02379 0.13318 D28 -1.95568 -0.00024 0.00000 -0.03249 -0.03248 -1.98816 D29 0.15335 -0.00045 0.00000 -0.03004 -0.03003 0.12332 D30 2.16757 -0.00030 0.00000 -0.02749 -0.02749 2.14007 D31 1.09692 -0.00140 0.00000 0.01606 0.01596 1.11288 D32 -1.74137 0.00064 0.00000 0.03269 0.03267 -1.70869 D33 -0.61441 -0.00157 0.00000 0.00344 0.00342 -0.61099 D34 2.83049 0.00047 0.00000 0.02006 0.02014 2.85062 D35 3.04224 -0.00043 0.00000 0.00871 0.00862 3.05086 D36 0.20395 0.00160 0.00000 0.02534 0.02533 0.22928 D37 -1.20326 0.00190 0.00000 0.02123 0.02129 -1.18197 D38 0.53898 0.00085 0.00000 0.02351 0.02350 0.56249 D39 -3.08661 0.00006 0.00000 0.01274 0.01283 -3.07378 D40 1.63528 -0.00014 0.00000 0.00588 0.00591 1.64119 D41 -2.90566 -0.00119 0.00000 0.00816 0.00812 -2.89754 D42 -0.24807 -0.00198 0.00000 -0.00261 -0.00255 -0.25062 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.076349 0.001800 NO RMS Displacement 0.025326 0.001200 NO Predicted change in Energy=-1.937384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180664 3.798069 1.487449 2 6 0 1.914103 2.460804 1.709437 3 6 0 2.022948 1.548747 0.675825 4 6 0 0.433518 2.091860 -0.632227 5 6 0 -0.068920 3.239331 -0.046625 6 6 0 0.681152 4.390478 0.073213 7 1 0 2.028060 4.521144 2.266466 8 1 0 1.305554 2.193334 2.558508 9 1 0 -0.939176 3.146316 0.581555 10 1 0 1.414150 4.631984 -0.673383 11 1 0 0.266638 5.234512 0.592002 12 1 0 2.959578 4.054669 0.793395 13 1 0 1.797772 0.509424 0.821477 14 1 0 2.747133 1.742238 -0.094090 15 1 0 1.114090 2.167957 -1.459164 16 1 0 -0.165347 1.200159 -0.622726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381525 0.000000 3 C 2.396468 1.382769 0.000000 4 C 3.233682 2.794931 2.128911 0.000000 5 C 2.779604 2.760840 2.784945 1.382773 0.000000 6 C 2.144656 2.814434 3.199843 2.417150 1.379169 7 H 1.073775 2.137351 3.371247 4.104437 3.375020 8 H 2.118528 1.078329 2.115335 3.309311 3.125701 9 H 3.313431 3.143762 3.366792 2.114103 1.077315 10 H 2.439703 3.262178 3.420138 2.723153 2.128803 11 H 2.555130 3.414126 4.083689 3.376810 2.121602 12 H 1.074366 2.114842 2.677824 3.502285 3.246877 13 H 3.377176 2.147066 1.073365 2.545300 3.419142 14 H 2.654918 2.112577 1.074546 2.400967 3.189622 15 H 3.532333 3.281129 2.401587 1.073682 2.131342 16 H 4.087267 3.369321 2.568343 1.074180 2.121182 6 7 8 9 10 6 C 0.000000 7 H 2.577129 0.000000 8 H 3.375502 2.454792 0.000000 9 H 2.105187 3.678799 3.139320 0.000000 10 H 1.073786 3.005309 4.050176 3.052903 0.000000 11 H 1.073945 2.532850 3.767660 2.411361 1.811359 12 H 2.413019 1.804235 3.052210 4.008774 2.207505 13 H 4.107228 4.270237 2.468828 3.808103 4.401963 14 H 3.362951 3.716397 3.052525 4.002099 3.234664 15 H 2.734084 4.500350 4.022311 3.055752 2.603635 16 H 3.373282 4.918070 3.642829 2.415912 3.778201 11 12 13 14 15 11 H 0.000000 12 H 2.946951 0.000000 13 H 4.972273 3.730864 0.000000 14 H 4.338151 2.485980 1.805376 0.000000 15 H 3.785395 3.469803 2.901634 2.170597 0.000000 16 H 4.235350 4.463047 2.533116 3.009293 1.809204 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 -1.111348 1.170698 0.146331 2 6 0 -1.386797 -0.055955 -0.426435 3 6 0 -1.019850 -1.222944 0.218186 4 6 0 1.107312 -1.181796 0.142373 5 6 0 1.371780 0.055297 -0.415946 6 6 0 1.031276 1.233042 0.215783 7 1 0 -1.328158 2.080125 -0.381807 8 1 0 -1.559586 -0.098029 -1.489999 9 1 0 1.573467 0.099519 -1.473289 10 1 0 1.041501 1.287713 1.288128 11 1 0 1.201486 2.166171 -0.287860 12 1 0 -1.164619 1.257881 1.215827 13 1 0 -1.203542 -2.185241 -0.220398 14 1 0 -0.999859 -1.221446 1.292545 15 1 0 1.167157 -1.311607 1.206497 16 1 0 1.317913 -2.065145 -0.431390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416494 3.7782077 2.3967053 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 229.1410506785 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000088 -0.001162 0.011515 Ang= 1.33 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=4724519. 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) = -231.602084590 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.002108694 -0.000160925 0.000978694 2 6 0.001526100 -0.000353479 0.000147563 3 6 -0.001276799 0.000004179 -0.002091059 4 6 -0.000371182 -0.001406740 0.003742512 5 6 -0.002608586 0.003922859 -0.007926381 6 6 -0.002992293 -0.000809437 0.003904320 7 1 -0.000695658 -0.000932593 0.000788799 8 1 0.001356213 0.000647327 -0.001232012 9 1 0.002453068 -0.001319745 0.001386038 10 1 0.000315577 -0.001070448 0.000024718 11 1 -0.000064240 0.000828237 -0.001301748 12 1 -0.000360089 0.000185160 -0.000334808 13 1 -0.000551575 0.000327667 0.002209999 14 1 0.001456806 -0.000973222 0.001142392 15 1 -0.000297730 0.001188095 -0.000081358 16 1 0.000001693 -0.000076937 -0.001357669 ------------------------------------------------------------------- Cartesian Forces: Max 0.007926381 RMS 0.001894461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375481 RMS 0.000808638 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17991 0.00293 0.01496 0.01514 0.01691 Eigenvalues --- 0.02192 0.02397 0.03023 0.03741 0.04017 Eigenvalues --- 0.04414 0.05233 0.05463 0.05794 0.05947 Eigenvalues --- 0.06278 0.06864 0.07034 0.07420 0.07684 Eigenvalues --- 0.08241 0.09320 0.10120 0.11733 0.15259 Eigenvalues --- 0.17695 0.19469 0.28930 0.31562 0.32806 Eigenvalues --- 0.34902 0.35055 0.35236 0.35522 0.35718 Eigenvalues --- 0.35885 0.35941 0.36043 0.40138 0.43411 Eigenvalues --- 0.44386 0.577261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58342 -0.53950 -0.23496 -0.23194 0.20427 R1 D17 D35 D42 D20 1 0.20270 0.13937 -0.12078 -0.11355 0.11280 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.20270 -0.00052 -0.17991 2 R2 -0.58437 -0.53950 -0.00071 0.00293 3 R3 0.00396 -0.00275 -0.00002 0.01496 4 R4 0.00288 -0.00201 0.00034 0.01514 5 R5 -0.05280 -0.23194 -0.00022 0.01691 6 R6 -0.00009 0.00012 -0.00025 0.02192 7 R7 0.58010 0.58342 0.00014 0.02397 8 R8 -0.00422 0.00074 0.00040 0.03023 9 R9 -0.00313 0.00200 -0.00018 0.03741 10 R10 -0.05421 -0.23496 0.00016 0.04017 11 R11 -0.00314 0.00190 0.00044 0.04414 12 R12 -0.00422 0.00088 0.00045 0.05233 13 R13 0.05289 0.20427 0.00010 0.05463 14 R14 -0.00010 -0.00251 0.00024 0.05794 15 R15 0.00288 -0.00235 -0.00019 0.05947 16 R16 0.00396 -0.00291 -0.00011 0.06278 17 A1 0.11048 0.08567 -0.00005 0.06864 18 A2 -0.04401 -0.02909 0.00059 0.07034 19 A3 -0.01525 -0.03933 0.00025 0.07420 20 A4 0.04039 -0.00330 -0.00037 0.07684 21 A5 0.00099 0.04853 0.00032 0.08241 22 A6 -0.02078 0.00099 -0.00044 0.09320 23 A7 -0.00471 0.01905 -0.00072 0.10120 24 A8 -0.00501 -0.01150 -0.00017 0.11733 25 A9 0.00927 -0.01558 0.00089 0.15259 26 A10 -0.10793 -0.09283 0.00003 0.17695 27 A11 0.04426 0.03831 -0.00097 0.19469 28 A12 0.01199 0.02775 -0.00024 0.28930 29 A13 -0.04081 -0.02747 0.00132 0.31562 30 A14 -0.00283 0.00135 0.00052 0.32806 31 A15 0.01977 -0.00672 0.00003 0.34902 32 A16 -0.10887 -0.09298 -0.00010 0.35055 33 A17 -0.00118 -0.02809 0.00010 0.35236 34 A18 -0.04329 -0.01880 0.00000 0.35522 35 A19 0.01504 0.03701 -0.00004 0.35718 36 A20 0.04268 0.04472 0.00001 0.35885 37 A21 0.02046 -0.01162 0.00003 0.35941 38 A22 0.00401 0.02616 -0.00012 0.36043 39 A23 0.00523 -0.01809 0.00068 0.40138 40 A24 -0.00955 -0.01863 0.00176 0.43411 41 A25 0.11144 0.09197 0.00183 0.44386 42 A26 -0.00279 0.04146 -0.00661 0.57726 43 A27 0.04399 -0.01490 0.000001000.00000 44 A28 -0.01253 -0.03487 0.000001000.00000 45 A29 -0.04154 -0.02269 0.000001000.00000 46 A30 -0.02000 0.00013 0.000001000.00000 47 D1 0.05418 0.03893 0.000001000.00000 48 D2 0.05356 0.06641 0.000001000.00000 49 D3 0.16438 0.08311 0.000001000.00000 50 D4 0.16376 0.11060 0.000001000.00000 51 D5 -0.00637 -0.05545 0.000001000.00000 52 D6 -0.00699 -0.02797 0.000001000.00000 53 D7 0.00465 0.00370 0.000001000.00000 54 D8 -0.00156 0.01204 0.000001000.00000 55 D9 0.01371 0.00512 0.000001000.00000 56 D10 -0.01040 0.00174 0.000001000.00000 57 D11 -0.01662 0.01008 0.000001000.00000 58 D12 -0.00134 0.00316 0.000001000.00000 59 D13 0.00631 -0.00978 0.000001000.00000 60 D14 0.00010 -0.00144 0.000001000.00000 61 D15 0.01537 -0.00836 0.000001000.00000 62 D16 0.05771 0.05421 0.000001000.00000 63 D17 0.16811 0.13937 0.000001000.00000 64 D18 -0.00368 0.01144 0.000001000.00000 65 D19 0.05537 0.02764 0.000001000.00000 66 D20 0.16577 0.11280 0.000001000.00000 67 D21 -0.00602 -0.01513 0.000001000.00000 68 D22 -0.00231 -0.00266 0.000001000.00000 69 D23 -0.00426 0.01325 0.000001000.00000 70 D24 0.01141 -0.00745 0.000001000.00000 71 D25 -0.01298 -0.00835 0.000001000.00000 72 D26 -0.01493 0.00756 0.000001000.00000 73 D27 0.00074 -0.01314 0.000001000.00000 74 D28 0.00250 -0.01770 0.000001000.00000 75 D29 0.00055 -0.00180 0.000001000.00000 76 D30 0.01622 -0.02250 0.000001000.00000 77 D31 -0.06021 -0.05503 0.000001000.00000 78 D32 -0.05738 -0.01339 0.000001000.00000 79 D33 0.00344 0.02400 0.000001000.00000 80 D34 0.00627 0.06564 0.000001000.00000 81 D35 -0.16778 -0.12078 0.000001000.00000 82 D36 -0.16495 -0.07914 0.000001000.00000 83 D37 -0.05322 -0.03890 0.000001000.00000 84 D38 0.00870 0.05679 0.000001000.00000 85 D39 -0.16325 -0.07215 0.000001000.00000 86 D40 -0.05348 -0.08030 0.000001000.00000 87 D41 0.00843 0.01539 0.000001000.00000 88 D42 -0.16352 -0.11355 0.000001000.00000 RFO step: Lambda0=1.518644522D-06 Lambda=-3.09347621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03011976 RMS(Int)= 0.00037382 Iteration 2 RMS(Cart)= 0.00046913 RMS(Int)= 0.00010820 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00065 0.00000 0.00271 0.00270 2.61341 R2 4.05281 0.00238 0.00000 -0.00268 -0.00268 4.05013 R3 2.02914 0.00004 0.00000 -0.00006 -0.00006 2.02908 R4 2.03026 0.00000 0.00000 -0.00017 -0.00017 2.03008 R5 2.61305 -0.00065 0.00000 -0.00133 -0.00132 2.61173 R6 2.03775 -0.00190 0.00000 -0.00197 -0.00197 2.03578 R7 4.02306 0.00154 0.00000 -0.00321 -0.00320 4.01985 R8 2.02837 0.00010 0.00000 0.00017 0.00017 2.02854 R9 2.03060 -0.00001 0.00000 -0.00054 -0.00054 2.03006 R10 2.61306 -0.00018 0.00000 0.00052 0.00052 2.61358 R11 2.02896 -0.00004 0.00000 0.00023 0.00023 2.02920 R12 2.02991 0.00005 0.00000 -0.00013 -0.00013 2.02977 R13 2.60625 -0.00129 0.00000 -0.00195 -0.00195 2.60431 R14 2.03583 -0.00106 0.00000 -0.00098 -0.00098 2.03485 R15 2.02916 -0.00004 0.00000 -0.00045 -0.00045 2.02871 R16 2.02946 0.00005 0.00000 0.00014 0.00014 2.02960 A1 1.81154 -0.00035 0.00000 -0.00173 -0.00215 1.80940 A2 2.10345 -0.00069 0.00000 -0.00057 -0.00050 2.10296 A3 2.06562 0.00037 0.00000 0.00081 0.00083 2.06645 A4 1.76505 0.00055 0.00000 -0.00185 -0.00166 1.76338 A5 1.58574 -0.00030 0.00000 -0.00024 -0.00012 1.58562 A6 1.99422 0.00043 0.00000 0.00187 0.00184 1.99606 A7 2.09805 0.00147 0.00000 -0.00416 -0.00437 2.09368 A8 2.06633 -0.00120 0.00000 -0.00698 -0.00692 2.05942 A9 2.05940 -0.00032 0.00000 0.01294 0.01304 2.07244 A10 1.80518 0.00005 0.00000 0.00750 0.00720 1.81238 A11 2.11849 -0.00093 0.00000 -0.00303 -0.00301 2.11548 A12 2.05993 -0.00040 0.00000 -0.00335 -0.00337 2.05656 A13 1.74546 0.00094 0.00000 0.00176 0.00196 1.74742 A14 1.58779 0.00088 0.00000 0.00332 0.00336 1.59115 A15 1.99651 0.00048 0.00000 0.00020 0.00016 1.99666 A16 1.79545 0.00040 0.00000 -0.00464 -0.00497 1.79048 A17 1.58886 -0.00006 0.00000 0.00928 0.00933 1.59819 A18 1.77116 0.00060 0.00000 -0.00280 -0.00261 1.76855 A19 2.09172 -0.00033 0.00000 -0.00292 -0.00289 2.08882 A20 2.07435 -0.00016 0.00000 0.00225 0.00229 2.07665 A21 2.00318 0.00002 0.00000 -0.00014 -0.00016 2.00301 A22 2.13154 0.00138 0.00000 0.00500 0.00481 2.13635 A23 2.05874 -0.00148 0.00000 -0.01226 -0.01219 2.04655 A24 2.04961 -0.00037 0.00000 0.00380 0.00383 2.05344 A25 1.77930 0.00058 0.00000 0.00390 0.00348 1.78278 A26 1.61414 -0.00099 0.00000 0.00230 0.00241 1.61656 A27 1.74001 0.00092 0.00000 -0.00380 -0.00361 1.73640 A28 2.09274 -0.00061 0.00000 0.00162 0.00164 2.09438 A29 2.08064 0.00028 0.00000 -0.00041 -0.00035 2.08029 A30 2.00710 0.00006 0.00000 -0.00245 -0.00248 2.00462 D1 1.10673 -0.00030 0.00000 0.02356 0.02347 1.13019 D2 -1.66432 -0.00006 0.00000 0.01543 0.01544 -1.64888 D3 3.06241 -0.00021 0.00000 0.01967 0.01954 3.08195 D4 0.29136 0.00003 0.00000 0.01154 0.01152 0.30288 D5 -0.61459 0.00014 0.00000 0.02459 0.02459 -0.59001 D6 2.89754 0.00038 0.00000 0.01645 0.01656 2.91410 D7 0.06276 -0.00068 0.00000 -0.05046 -0.05045 0.01231 D8 -2.05401 0.00012 0.00000 -0.05347 -0.05346 -2.10747 D9 2.20664 0.00015 0.00000 -0.05095 -0.05096 2.15568 D10 -2.12827 0.00000 0.00000 -0.04829 -0.04828 -2.17655 D11 2.03814 0.00079 0.00000 -0.05130 -0.05129 1.98685 D12 0.01561 0.00082 0.00000 -0.04878 -0.04878 -0.03318 D13 2.14875 -0.00044 0.00000 -0.04996 -0.04996 2.09880 D14 0.03197 0.00036 0.00000 -0.05296 -0.05296 -0.02099 D15 -1.99056 0.00039 0.00000 -0.05045 -0.05046 -2.04102 D16 -1.18222 0.00076 0.00000 0.01925 0.01941 -1.16281 D17 -3.11582 -0.00002 0.00000 0.01292 0.01305 -3.10278 D18 0.53599 0.00170 0.00000 0.02639 0.02640 0.56239 D19 1.59027 0.00034 0.00000 0.02323 0.02332 1.61359 D20 -0.34333 -0.00044 0.00000 0.01690 0.01695 -0.32638 D21 -2.97471 0.00128 0.00000 0.03037 0.03031 -2.94440 D22 0.09151 -0.00028 0.00000 -0.04099 -0.04099 0.05052 D23 2.20299 -0.00058 0.00000 -0.04219 -0.04221 2.16078 D24 -2.06344 -0.00050 0.00000 -0.04049 -0.04051 -2.10395 D25 2.28813 -0.00088 0.00000 -0.04065 -0.04063 2.24750 D26 -1.88358 -0.00118 0.00000 -0.04185 -0.04185 -1.92543 D27 0.13318 -0.00110 0.00000 -0.04015 -0.04015 0.09303 D28 -1.98816 -0.00012 0.00000 -0.03959 -0.03958 -2.02774 D29 0.12332 -0.00042 0.00000 -0.04079 -0.04080 0.08252 D30 2.14007 -0.00034 0.00000 -0.03910 -0.03910 2.10098 D31 1.11288 -0.00134 0.00000 0.02016 0.02003 1.13292 D32 -1.70869 0.00043 0.00000 0.03202 0.03193 -1.67676 D33 -0.61099 -0.00140 0.00000 0.01286 0.01286 -0.59813 D34 2.85062 0.00037 0.00000 0.02472 0.02476 2.87539 D35 3.05086 -0.00041 0.00000 0.01460 0.01450 3.06535 D36 0.22928 0.00136 0.00000 0.02646 0.02640 0.25568 D37 -1.18197 0.00189 0.00000 0.02255 0.02267 -1.15930 D38 0.56249 0.00087 0.00000 0.02823 0.02825 0.59074 D39 -3.07378 0.00028 0.00000 0.02476 0.02491 -3.04887 D40 1.64119 -0.00006 0.00000 0.00796 0.00794 1.64913 D41 -2.89754 -0.00108 0.00000 0.01364 0.01353 -2.88401 D42 -0.25062 -0.00167 0.00000 0.01017 0.01018 -0.24043 Item Value Threshold Converged? Maximum Force 0.002375 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.080150 0.001800 NO RMS Displacement 0.030109 0.001200 NO Predicted change in Energy=-1.635795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192957 3.796714 1.468916 2 6 0 1.910228 2.465201 1.713263 3 6 0 2.005963 1.540380 0.690692 4 6 0 0.449720 2.098677 -0.647762 5 6 0 -0.066763 3.235078 -0.052234 6 6 0 0.666371 4.393569 0.088060 7 1 0 2.068783 4.530906 2.242519 8 1 0 1.307534 2.225812 2.573497 9 1 0 -0.932819 3.112571 0.575802 10 1 0 1.383470 4.669106 -0.661843 11 1 0 0.245503 5.216903 0.634416 12 1 0 2.956765 4.033565 0.751584 13 1 0 1.757226 0.508230 0.849137 14 1 0 2.748052 1.706617 -0.068059 15 1 0 1.143613 2.193496 -1.461752 16 1 0 -0.144688 1.204201 -0.665125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382956 0.000000 3 C 2.394085 1.382068 0.000000 4 C 3.225296 2.800333 2.127215 0.000000 5 C 2.781307 2.760106 2.778513 1.383047 0.000000 6 C 2.143237 2.811951 3.209106 2.419691 1.378139 7 H 1.073740 2.138314 3.369771 4.109845 3.391993 8 H 2.114664 1.077288 2.121928 3.335944 3.130779 9 H 3.322075 3.129828 3.334880 2.106302 1.076796 10 H 2.440588 3.282651 3.464935 2.734812 2.128670 11 H 2.550667 3.392209 4.076666 3.377724 2.120525 12 H 1.074275 2.116561 2.669027 3.462259 3.228843 13 H 3.374628 2.144728 1.073456 2.545544 3.402220 14 H 2.653098 2.109623 1.074259 2.402519 3.203066 15 H 3.501463 3.277536 2.408987 1.073805 2.129941 16 H 4.091435 3.386670 2.564480 1.074108 2.122774 6 7 8 9 10 6 C 0.000000 7 H 2.574357 0.000000 8 H 3.359711 2.450000 0.000000 9 H 2.106242 3.714732 3.129906 0.000000 10 H 1.073549 2.987319 4.054982 3.052828 0.000000 11 H 1.074017 2.526052 3.719485 2.412486 1.809789 12 H 2.411591 1.805200 3.050787 4.000999 2.208381 13 H 4.106709 4.268548 2.475021 3.754150 4.442481 14 H 3.402570 3.711709 3.053273 3.992502 3.315269 15 H 2.733130 4.476723 4.038706 3.050885 2.612667 16 H 3.375970 4.941742 3.693415 2.408926 3.786930 11 12 13 14 15 11 H 0.000000 12 H 2.960567 0.000000 13 H 4.950051 3.725103 0.000000 14 H 4.367875 2.475896 1.805302 0.000000 15 H 3.787018 3.401798 2.925209 2.180288 0.000000 16 H 4.235898 4.430731 2.528762 2.996140 1.809154 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 -1.098560 1.174756 0.170277 2 6 0 -1.387847 -0.038481 -0.427164 3 6 0 -1.030331 -1.218199 0.197787 4 6 0 1.096388 -1.188437 0.162790 5 6 0 1.371185 0.037589 -0.415280 6 6 0 1.043840 1.230504 0.192228 7 1 0 -1.322997 2.096738 -0.332212 8 1 0 -1.568384 -0.048895 -1.489165 9 1 0 1.559870 0.051839 -1.475320 10 1 0 1.079789 1.315787 1.261780 11 1 0 1.202482 2.150036 -0.339567 12 1 0 -1.127065 1.235997 1.242426 13 1 0 -1.213269 -2.169853 -0.263945 14 1 0 -1.034249 -1.237984 1.271856 15 1 0 1.144870 -1.295877 1.230106 16 1 0 1.310906 -2.084176 -0.389787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413768 3.7813807 2.3965309 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 229.1685607235 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000098 -0.000853 0.004409 Ang= 0.51 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=4724533. 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) = -231.602249842 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.001602118 -0.001703147 0.001497461 2 6 0.002870140 0.003480674 0.000042602 3 6 -0.001315679 -0.001473510 -0.002082950 4 6 0.000200940 -0.000317529 0.003094840 5 6 -0.003361627 0.001496650 -0.007184929 6 6 -0.002450901 0.000202249 0.003922948 7 1 -0.000881118 -0.000680503 0.000589452 8 1 0.000656287 -0.000591791 -0.001290104 9 1 0.001864197 -0.000241401 0.001697687 10 1 0.000880148 -0.001354722 0.000092354 11 1 -0.000575419 0.000867320 -0.001706153 12 1 0.000036142 0.000050848 -0.000009889 13 1 -0.000283946 0.000262248 0.002076342 14 1 0.000871920 -0.000893466 0.000398191 15 1 -0.000182767 0.000933161 -0.000179050 16 1 0.000069564 -0.000037079 -0.000958802 ------------------------------------------------------------------- Cartesian Forces: Max 0.007184929 RMS 0.001812743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538059 RMS 0.000788484 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17965 0.00161 0.01506 0.01543 0.01703 Eigenvalues --- 0.02194 0.02401 0.03028 0.03725 0.04109 Eigenvalues --- 0.04409 0.05285 0.05484 0.05801 0.05945 Eigenvalues --- 0.06274 0.06864 0.07074 0.07453 0.07688 Eigenvalues --- 0.08243 0.09321 0.10195 0.11726 0.15252 Eigenvalues --- 0.17754 0.19431 0.28934 0.31532 0.32812 Eigenvalues --- 0.34902 0.35055 0.35236 0.35522 0.35718 Eigenvalues --- 0.35885 0.35942 0.36044 0.40162 0.43459 Eigenvalues --- 0.44408 0.575581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58053 -0.54169 -0.23463 -0.23147 0.20470 R1 D17 D35 D42 D4 1 0.20211 0.13949 -0.12241 -0.11564 0.11353 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05281 0.20211 -0.00111 -0.17965 2 R2 -0.58462 -0.54169 -0.00065 0.00161 3 R3 0.00395 -0.00272 0.00002 0.01506 4 R4 0.00287 -0.00189 -0.00007 0.01543 5 R5 -0.05313 -0.23147 -0.00011 0.01703 6 R6 -0.00011 0.00030 -0.00002 0.02194 7 R7 0.57989 0.58053 -0.00020 0.02401 8 R8 -0.00424 0.00079 -0.00015 0.03028 9 R9 -0.00315 0.00215 0.00013 0.03725 10 R10 -0.05390 -0.23463 -0.00107 0.04109 11 R11 -0.00315 0.00195 -0.00063 0.04409 12 R12 -0.00423 0.00093 0.00046 0.05285 13 R13 0.05320 0.20470 0.00042 0.05484 14 R14 -0.00011 -0.00242 -0.00004 0.05801 15 R15 0.00286 -0.00225 0.00009 0.05945 16 R16 0.00395 -0.00291 -0.00047 0.06274 17 A1 0.11046 0.08622 -0.00030 0.06864 18 A2 -0.04439 -0.02945 -0.00056 0.07074 19 A3 -0.01421 -0.03855 0.00042 0.07453 20 A4 0.04075 -0.00371 -0.00026 0.07688 21 A5 0.00065 0.04966 0.00011 0.08243 22 A6 -0.02065 0.00055 0.00001 0.09321 23 A7 -0.00193 0.02257 0.00139 0.10195 24 A8 -0.00650 -0.01271 0.00020 0.11726 25 A9 0.00796 -0.01970 -0.00003 0.15252 26 A10 -0.10805 -0.09384 0.00052 0.17754 27 A11 0.04433 0.03822 -0.00092 0.19431 28 A12 0.01370 0.02986 0.00039 0.28934 29 A13 -0.04054 -0.02869 0.00185 0.31532 30 A14 -0.00347 0.00283 0.00098 0.32812 31 A15 0.02031 -0.00670 0.00001 0.34902 32 A16 -0.10858 -0.09153 0.00003 0.35055 33 A17 -0.00115 -0.02837 -0.00006 0.35236 34 A18 -0.04370 -0.01837 -0.00008 0.35522 35 A19 0.01457 0.03637 0.00000 0.35718 36 A20 0.04313 0.04480 -0.00004 0.35885 37 A21 0.02071 -0.01166 0.00007 0.35942 38 A22 0.00118 0.02189 0.00018 0.36044 39 A23 0.00650 -0.01523 -0.00028 0.40162 40 A24 -0.00805 -0.01760 0.00061 0.43459 41 A25 0.11189 0.09203 0.00230 0.44408 42 A26 -0.00294 0.04173 -0.00606 0.57558 43 A27 0.04357 -0.01477 0.000001000.00000 44 A28 -0.01374 -0.03669 0.000001000.00000 45 A29 -0.04073 -0.02175 0.000001000.00000 46 A30 -0.02005 0.00038 0.000001000.00000 47 D1 0.05370 0.03581 0.000001000.00000 48 D2 0.05346 0.06979 0.000001000.00000 49 D3 0.16387 0.07954 0.000001000.00000 50 D4 0.16363 0.11353 0.000001000.00000 51 D5 -0.00685 -0.06062 0.000001000.00000 52 D6 -0.00709 -0.02663 0.000001000.00000 53 D7 0.00287 0.00940 0.000001000.00000 54 D8 -0.00276 0.01878 0.000001000.00000 55 D9 0.01262 0.01167 0.000001000.00000 56 D10 -0.01125 0.00813 0.000001000.00000 57 D11 -0.01688 0.01752 0.000001000.00000 58 D12 -0.00150 0.01040 0.000001000.00000 59 D13 0.00538 -0.00306 0.000001000.00000 60 D14 -0.00025 0.00632 0.000001000.00000 61 D15 0.01513 -0.00079 0.000001000.00000 62 D16 0.05860 0.05217 0.000001000.00000 63 D17 0.16852 0.13949 0.000001000.00000 64 D18 -0.00282 0.01167 0.000001000.00000 65 D19 0.05585 0.01946 0.000001000.00000 66 D20 0.16577 0.10678 0.000001000.00000 67 D21 -0.00557 -0.02104 0.000001000.00000 68 D22 -0.00035 0.00364 0.000001000.00000 69 D23 -0.00353 0.01839 0.000001000.00000 70 D24 0.01196 -0.00261 0.000001000.00000 71 D25 -0.01202 -0.00397 0.000001000.00000 72 D26 -0.01520 0.01077 0.000001000.00000 73 D27 0.00029 -0.01022 0.000001000.00000 74 D28 0.00371 -0.01327 0.000001000.00000 75 D29 0.00053 0.00148 0.000001000.00000 76 D30 0.01602 -0.01952 0.000001000.00000 77 D31 -0.05983 -0.05799 0.000001000.00000 78 D32 -0.05712 -0.01673 0.000001000.00000 79 D33 0.00351 0.02046 0.000001000.00000 80 D34 0.00622 0.06172 0.000001000.00000 81 D35 -0.16762 -0.12241 0.000001000.00000 82 D36 -0.16492 -0.08115 0.000001000.00000 83 D37 -0.05332 -0.04092 0.000001000.00000 84 D38 0.00872 0.05484 0.000001000.00000 85 D39 -0.16338 -0.07469 0.000001000.00000 86 D40 -0.05342 -0.08187 0.000001000.00000 87 D41 0.00862 0.01390 0.000001000.00000 88 D42 -0.16348 -0.11564 0.000001000.00000 RFO step: Lambda0=6.884170643D-06 Lambda=-3.90160207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03847644 RMS(Int)= 0.00063177 Iteration 2 RMS(Cart)= 0.00080558 RMS(Int)= 0.00020880 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00020880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 -0.00207 0.00000 -0.01027 -0.01028 2.60313 R2 4.05013 0.00254 0.00000 -0.00095 -0.00107 4.04906 R3 2.02908 0.00006 0.00000 -0.00042 -0.00042 2.02866 R4 2.03008 0.00004 0.00000 0.00097 0.00097 2.03105 R5 2.61173 0.00065 0.00000 0.00434 0.00438 2.61611 R6 2.03578 -0.00127 0.00000 0.00166 0.00166 2.03743 R7 4.01985 0.00122 0.00000 0.00620 0.00632 4.02618 R8 2.02854 0.00012 0.00000 0.00023 0.00023 2.02876 R9 2.03006 0.00018 0.00000 0.00004 0.00004 2.03010 R10 2.61358 -0.00031 0.00000 -0.00489 -0.00488 2.60870 R11 2.02920 0.00010 0.00000 0.00026 0.00026 2.02946 R12 2.02977 0.00001 0.00000 -0.00031 -0.00031 2.02947 R13 2.60431 -0.00039 0.00000 0.00925 0.00920 2.61351 R14 2.03485 -0.00048 0.00000 0.00206 0.00206 2.03691 R15 2.02871 0.00018 0.00000 0.00046 0.00046 2.02917 R16 2.02960 0.00002 0.00000 0.00064 0.00064 2.03024 A1 1.80940 -0.00016 0.00000 -0.00489 -0.00546 1.80393 A2 2.10296 -0.00026 0.00000 0.01343 0.01350 2.11645 A3 2.06645 -0.00010 0.00000 -0.01496 -0.01492 2.05153 A4 1.76338 0.00024 0.00000 -0.01266 -0.01219 1.75119 A5 1.58562 -0.00007 0.00000 0.02031 0.02036 1.60598 A6 1.99606 0.00038 0.00000 -0.00001 0.00002 1.99607 A7 2.09368 0.00184 0.00000 0.00628 0.00592 2.09960 A8 2.05942 -0.00011 0.00000 0.01901 0.01920 2.07862 A9 2.07244 -0.00180 0.00000 -0.01995 -0.01997 2.05247 A10 1.81238 -0.00039 0.00000 -0.00651 -0.00705 1.80533 A11 2.11548 -0.00081 0.00000 -0.00835 -0.00824 2.10724 A12 2.05656 -0.00010 0.00000 0.01352 0.01343 2.06999 A13 1.74742 0.00117 0.00000 0.01480 0.01501 1.76243 A14 1.59115 0.00051 0.00000 -0.01894 -0.01863 1.57252 A15 1.99666 0.00033 0.00000 0.00025 0.00028 1.99694 A16 1.79048 0.00088 0.00000 0.00810 0.00751 1.79799 A17 1.59819 -0.00046 0.00000 -0.00043 -0.00018 1.59800 A18 1.76855 0.00044 0.00000 -0.00959 -0.00938 1.75917 A19 2.08882 -0.00010 0.00000 -0.00706 -0.00701 2.08182 A20 2.07665 -0.00042 0.00000 0.00559 0.00570 2.08234 A21 2.00301 0.00008 0.00000 0.00194 0.00188 2.00490 A22 2.13635 0.00093 0.00000 -0.00060 -0.00096 2.13539 A23 2.04655 -0.00010 0.00000 0.01640 0.01642 2.06298 A24 2.05344 -0.00126 0.00000 -0.01993 -0.01975 2.03369 A25 1.78278 0.00038 0.00000 0.00840 0.00774 1.79052 A26 1.61656 -0.00127 0.00000 -0.02332 -0.02317 1.59339 A27 1.73640 0.00144 0.00000 0.03372 0.03432 1.77072 A28 2.09438 -0.00027 0.00000 0.00915 0.00918 2.10356 A29 2.08029 -0.00017 0.00000 -0.01855 -0.01875 2.06154 A30 2.00462 0.00017 0.00000 0.00073 0.00086 2.00548 D1 1.13019 -0.00055 0.00000 0.03972 0.03944 1.16964 D2 -1.64888 0.00003 0.00000 0.02772 0.02742 -1.62146 D3 3.08195 -0.00050 0.00000 0.02684 0.02665 3.10859 D4 0.30288 0.00008 0.00000 0.01484 0.01462 0.31750 D5 -0.59001 -0.00035 0.00000 0.02345 0.02348 -0.56653 D6 2.91410 0.00023 0.00000 0.01145 0.01145 2.92556 D7 0.01231 -0.00003 0.00000 -0.06359 -0.06366 -0.05135 D8 -2.10747 0.00054 0.00000 -0.06812 -0.06811 -2.17558 D9 2.15568 0.00044 0.00000 -0.06846 -0.06822 2.08747 D10 -2.17655 0.00022 0.00000 -0.07093 -0.07111 -2.24766 D11 1.98685 0.00079 0.00000 -0.07546 -0.07556 1.91130 D12 -0.03318 0.00069 0.00000 -0.07580 -0.07567 -0.10884 D13 2.09880 -0.00017 0.00000 -0.07406 -0.07420 2.02460 D14 -0.02099 0.00040 0.00000 -0.07860 -0.07864 -0.09963 D15 -2.04102 0.00029 0.00000 -0.07894 -0.07875 -2.11977 D16 -1.16281 0.00061 0.00000 0.02041 0.02057 -1.14223 D17 -3.10278 -0.00018 0.00000 0.01062 0.01086 -3.09192 D18 0.56239 0.00095 0.00000 -0.00116 -0.00115 0.56125 D19 1.61359 0.00038 0.00000 0.04055 0.04039 1.65398 D20 -0.32638 -0.00041 0.00000 0.03076 0.03067 -0.29571 D21 -2.94440 0.00072 0.00000 0.01898 0.01867 -2.92572 D22 0.05052 -0.00037 0.00000 -0.05888 -0.05885 -0.00833 D23 2.16078 -0.00046 0.00000 -0.06498 -0.06493 2.09584 D24 -2.10395 -0.00043 0.00000 -0.06430 -0.06421 -2.16816 D25 2.24750 -0.00092 0.00000 -0.06429 -0.06432 2.18318 D26 -1.92543 -0.00100 0.00000 -0.07039 -0.07040 -1.99583 D27 0.09303 -0.00097 0.00000 -0.06971 -0.06968 0.02336 D28 -2.02774 -0.00036 0.00000 -0.06637 -0.06647 -2.09421 D29 0.08252 -0.00044 0.00000 -0.07248 -0.07255 0.00997 D30 2.10098 -0.00041 0.00000 -0.07180 -0.07183 2.02915 D31 1.13292 -0.00156 0.00000 0.01359 0.01344 1.14636 D32 -1.67676 0.00018 0.00000 0.03139 0.03152 -1.64523 D33 -0.59813 -0.00152 0.00000 0.01138 0.01135 -0.58678 D34 2.87539 0.00022 0.00000 0.02918 0.02943 2.90481 D35 3.06535 -0.00061 0.00000 0.00980 0.00958 3.07493 D36 0.25568 0.00112 0.00000 0.02760 0.02766 0.28334 D37 -1.15930 0.00171 0.00000 0.04389 0.04411 -1.11519 D38 0.59074 0.00034 0.00000 0.02414 0.02410 0.61483 D39 -3.04887 -0.00022 0.00000 0.00493 0.00525 -3.04362 D40 1.64913 0.00018 0.00000 0.03256 0.03275 1.68188 D41 -2.88401 -0.00119 0.00000 0.01281 0.01274 -2.87127 D42 -0.24043 -0.00175 0.00000 -0.00640 -0.00611 -0.24654 Item Value Threshold Converged? Maximum Force 0.002538 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.112004 0.001800 NO RMS Displacement 0.038455 0.001200 NO Predicted change in Energy=-2.148943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209633 3.795619 1.444369 2 6 0 1.909979 2.477922 1.711648 3 6 0 1.994569 1.525496 0.710524 4 6 0 0.471035 2.110275 -0.659210 5 6 0 -0.072978 3.228751 -0.060253 6 6 0 0.644054 4.398807 0.111641 7 1 0 2.120415 4.551826 2.201094 8 1 0 1.311665 2.241387 2.576812 9 1 0 -0.941364 3.100105 0.565201 10 1 0 1.359162 4.713459 -0.625000 11 1 0 0.186233 5.196214 0.667322 12 1 0 2.965705 3.993610 0.706590 13 1 0 1.719201 0.505141 0.899244 14 1 0 2.735485 1.650777 -0.057220 15 1 0 1.187898 2.233780 -1.449277 16 1 0 -0.108776 1.207859 -0.712373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377518 0.000000 3 C 2.395462 1.384384 0.000000 4 C 3.207515 2.797622 2.130562 0.000000 5 C 2.792049 2.763240 2.787458 1.380467 0.000000 6 C 2.142671 2.802211 3.230862 2.421059 1.383009 7 H 1.073518 2.141242 3.375842 4.106454 3.416898 8 H 2.122359 1.078164 2.112318 3.345995 3.137870 9 H 3.344467 3.135540 3.334699 2.115141 1.077886 10 H 2.418268 3.280388 3.514324 2.750728 2.138766 11 H 2.580623 3.383937 4.092202 3.371027 2.113639 12 H 1.074786 2.102858 2.652303 3.411120 3.225934 13 H 3.371190 2.142022 1.073576 2.561865 3.398615 14 H 2.670512 2.120028 1.074283 2.387731 3.221408 15 H 3.443323 3.251531 2.411873 1.073942 2.123479 16 H 4.089383 3.400633 2.559217 1.073947 2.123804 6 7 8 9 10 6 C 0.000000 7 H 2.562981 0.000000 8 H 3.343237 2.476564 0.000000 9 H 2.099022 3.762729 3.140082 0.000000 10 H 1.073790 2.931286 4.045367 3.051542 0.000000 11 H 1.074356 2.551225 3.693745 2.382347 1.810776 12 H 2.430681 1.805453 3.050224 4.010428 2.207327 13 H 4.115445 4.269829 2.448442 3.731492 4.490310 14 H 3.457494 3.727516 3.051918 4.000897 3.405386 15 H 2.723889 4.423589 4.027998 3.056534 2.618696 16 H 3.380517 4.963839 3.728882 2.430225 3.801539 11 12 13 14 15 11 H 0.000000 12 H 3.028739 0.000000 13 H 4.940642 3.709488 0.000000 14 H 4.426485 2.474929 1.805585 0.000000 15 H 3.776154 3.302327 2.964124 2.161653 0.000000 16 H 4.230551 4.384780 2.536261 2.952155 1.810222 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 -1.026767 1.228347 0.195143 2 6 0 -1.381400 0.053168 -0.429953 3 6 0 -1.109467 -1.165531 0.167830 4 6 0 1.019612 -1.241564 0.190933 5 6 0 1.379770 -0.051766 -0.409363 6 6 0 1.115108 1.177487 0.166489 7 1 0 -1.203022 2.180790 -0.267705 8 1 0 -1.563093 0.058727 -1.492682 9 1 0 1.574854 -0.054688 -1.469444 10 1 0 1.156561 1.300706 1.232379 11 1 0 1.341961 2.061515 -0.400320 12 1 0 -1.049785 1.246399 1.269530 13 1 0 -1.341531 -2.086291 -0.333082 14 1 0 -1.125158 -1.227209 1.240226 15 1 0 1.034600 -1.314978 1.262258 16 1 0 1.193478 -2.165805 -0.327634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5405003 3.7759120 2.3929058 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 229.0922350133 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 -0.000263 0.001825 0.029316 Ang= -3.37 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) = -231.602209651 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001556634 0.002458750 0.000338664 2 6 0.002490270 -0.005936920 0.000543622 3 6 -0.001440020 0.001294828 -0.001466899 4 6 -0.001398833 -0.001403063 0.001956478 5 6 -0.000897520 0.005755252 -0.003766967 6 6 -0.002948100 -0.002059011 0.002142912 7 1 -0.001118096 -0.001245637 0.001161938 8 1 0.000816062 0.001966116 -0.001180556 9 1 0.001815333 -0.002274966 -0.000125545 10 1 -0.000137997 -0.001526778 -0.000479345 11 1 0.001271000 0.001377087 -0.000846288 12 1 -0.000610397 0.001262841 -0.000281409 13 1 -0.000388440 0.000347085 0.001548650 14 1 0.001469516 -0.000520188 0.001558939 15 1 -0.000478009 0.000551087 -0.000237671 16 1 -0.000001403 -0.000046485 -0.000866523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936920 RMS 0.001859176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002726812 RMS 0.000869331 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17985 0.00077 0.01503 0.01544 0.01706 Eigenvalues --- 0.02225 0.02403 0.03044 0.03765 0.04185 Eigenvalues --- 0.04513 0.05396 0.05469 0.05796 0.05943 Eigenvalues --- 0.06320 0.06862 0.07112 0.07480 0.07688 Eigenvalues --- 0.08236 0.09326 0.10310 0.11740 0.15261 Eigenvalues --- 0.17745 0.19428 0.28949 0.31519 0.32814 Eigenvalues --- 0.34902 0.35055 0.35236 0.35522 0.35718 Eigenvalues --- 0.35885 0.35941 0.36045 0.40180 0.43428 Eigenvalues --- 0.44423 0.575141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58135 -0.54125 -0.23534 -0.23084 0.20414 R1 D17 D35 D42 D4 1 0.20253 0.13933 -0.12180 -0.11549 0.11219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05245 0.20253 0.00069 -0.17985 2 R2 -0.58380 -0.54125 -0.00020 0.00077 3 R3 0.00401 -0.00272 -0.00007 0.01503 4 R4 0.00293 -0.00185 0.00004 0.01544 5 R5 -0.05262 -0.23084 0.00002 0.01706 6 R6 -0.00006 0.00009 -0.00052 0.02225 7 R7 0.58106 0.58135 0.00026 0.02403 8 R8 -0.00418 0.00077 0.00072 0.03044 9 R9 -0.00309 0.00210 -0.00048 0.03765 10 R10 -0.05419 -0.23534 0.00106 0.04185 11 R11 -0.00309 0.00191 0.00133 0.04513 12 R12 -0.00418 0.00096 -0.00166 0.05396 13 R13 0.05368 0.20414 -0.00103 0.05469 14 R14 -0.00006 -0.00255 0.00058 0.05796 15 R15 0.00293 -0.00228 -0.00013 0.05943 16 R16 0.00401 -0.00287 0.00110 0.06320 17 A1 0.11034 0.08725 0.00012 0.06862 18 A2 -0.04408 -0.02917 0.00169 0.07112 19 A3 -0.01480 -0.03962 0.00072 0.07480 20 A4 0.04006 -0.00445 -0.00030 0.07688 21 A5 0.00171 0.05060 0.00006 0.08236 22 A6 -0.02107 0.00054 -0.00080 0.09326 23 A7 0.00143 0.02577 -0.00318 0.10310 24 A8 -0.00823 -0.01411 -0.00048 0.11740 25 A9 0.00658 -0.01997 0.00088 0.15261 26 A10 -0.10739 -0.09160 -0.00038 0.17745 27 A11 0.04314 0.03758 -0.00121 0.19428 28 A12 0.01323 0.02916 -0.00102 0.28949 29 A13 -0.04081 -0.02913 0.00064 0.31519 30 A14 -0.00315 0.00178 0.00015 0.32814 31 A15 0.01973 -0.00720 -0.00001 0.34902 32 A16 -0.11040 -0.09327 -0.00014 0.35055 33 A17 0.00023 -0.02793 0.00015 0.35236 34 A18 -0.04357 -0.01755 0.00004 0.35522 35 A19 0.01354 0.03595 -0.00011 0.35718 36 A20 0.04440 0.04529 0.00010 0.35885 37 A21 0.02053 -0.01177 0.00003 0.35941 38 A22 -0.00185 0.01930 -0.00033 0.36045 39 A23 0.00772 -0.01520 0.00218 0.40180 40 A24 -0.00613 -0.01607 0.00274 0.43428 41 A25 0.11105 0.09158 0.00104 0.44423 42 A26 -0.00266 0.04076 -0.00497 0.57514 43 A27 0.04503 -0.01256 0.000001000.00000 44 A28 -0.01374 -0.03609 0.000001000.00000 45 A29 -0.04340 -0.02382 0.000001000.00000 46 A30 -0.02042 -0.00100 0.000001000.00000 47 D1 0.05413 0.03648 0.000001000.00000 48 D2 0.05356 0.06731 0.000001000.00000 49 D3 0.16528 0.08135 0.000001000.00000 50 D4 0.16472 0.11219 0.000001000.00000 51 D5 -0.00575 -0.05956 0.000001000.00000 52 D6 -0.00631 -0.02872 0.000001000.00000 53 D7 -0.00054 0.00439 0.000001000.00000 54 D8 -0.00381 0.01550 0.000001000.00000 55 D9 0.01227 0.00845 0.000001000.00000 56 D10 -0.01273 0.00382 0.000001000.00000 57 D11 -0.01601 0.01493 0.000001000.00000 58 D12 0.00007 0.00788 0.000001000.00000 59 D13 0.00347 -0.00722 0.000001000.00000 60 D14 0.00019 0.00389 0.000001000.00000 61 D15 0.01627 -0.00316 0.000001000.00000 62 D16 0.05856 0.05373 0.000001000.00000 63 D17 0.16777 0.13933 0.000001000.00000 64 D18 -0.00351 0.01168 0.000001000.00000 65 D19 0.05623 0.02431 0.000001000.00000 66 D20 0.16544 0.10992 0.000001000.00000 67 D21 -0.00584 -0.01774 0.000001000.00000 68 D22 0.00237 0.00382 0.000001000.00000 69 D23 -0.00205 0.01759 0.000001000.00000 70 D24 0.01374 -0.00290 0.000001000.00000 71 D25 -0.01150 -0.00469 0.000001000.00000 72 D26 -0.01592 0.00908 0.000001000.00000 73 D27 -0.00013 -0.01141 0.000001000.00000 74 D28 0.00425 -0.01435 0.000001000.00000 75 D29 -0.00016 -0.00058 0.000001000.00000 76 D30 0.01562 -0.02107 0.000001000.00000 77 D31 -0.05713 -0.05685 0.000001000.00000 78 D32 -0.05514 -0.01377 0.000001000.00000 79 D33 0.00509 0.02124 0.000001000.00000 80 D34 0.00708 0.06433 0.000001000.00000 81 D35 -0.16635 -0.12180 0.000001000.00000 82 D36 -0.16436 -0.07872 0.000001000.00000 83 D37 -0.05481 -0.03891 0.000001000.00000 84 D38 0.00788 0.05657 0.000001000.00000 85 D39 -0.16314 -0.07309 0.000001000.00000 86 D40 -0.05418 -0.08131 0.000001000.00000 87 D41 0.00851 0.01418 0.000001000.00000 88 D42 -0.16251 -0.11549 0.000001000.00000 RFO step: Lambda0=2.654419605D-06 Lambda=-4.78953518D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02782887 RMS(Int)= 0.00042646 Iteration 2 RMS(Cart)= 0.00044113 RMS(Int)= 0.00008962 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60313 0.00186 0.00000 0.01068 0.01071 2.61384 R2 4.04906 0.00151 0.00000 -0.00047 -0.00048 4.04858 R3 2.02866 0.00003 0.00000 0.00022 0.00022 2.02888 R4 2.03105 0.00000 0.00000 -0.00076 -0.00076 2.03029 R5 2.61611 -0.00157 0.00000 -0.00302 -0.00303 2.61307 R6 2.03743 -0.00183 0.00000 -0.00315 -0.00315 2.03429 R7 4.02618 0.00200 0.00000 -0.00120 -0.00119 4.02499 R8 2.02876 0.00004 0.00000 0.00039 0.00039 2.02916 R9 2.03010 -0.00016 0.00000 -0.00097 -0.00097 2.02913 R10 2.60870 0.00013 0.00000 0.00476 0.00478 2.61349 R11 2.02946 -0.00008 0.00000 0.00052 0.00052 2.02998 R12 2.02947 0.00008 0.00000 -0.00015 -0.00015 2.02932 R13 2.61351 -0.00179 0.00000 -0.00861 -0.00864 2.60487 R14 2.03691 -0.00126 0.00000 -0.00272 -0.00272 2.03419 R15 2.02917 -0.00021 0.00000 -0.00038 -0.00038 2.02879 R16 2.03024 0.00004 0.00000 -0.00032 -0.00032 2.02992 A1 1.80393 -0.00044 0.00000 -0.00302 -0.00325 1.80068 A2 2.11645 -0.00076 0.00000 -0.00930 -0.00931 2.10715 A3 2.05153 0.00071 0.00000 0.01345 0.01345 2.06498 A4 1.75119 0.00067 0.00000 -0.00142 -0.00132 1.74987 A5 1.60598 -0.00068 0.00000 -0.00944 -0.00938 1.59660 A6 1.99607 0.00032 0.00000 0.00344 0.00339 1.99946 A7 2.09960 0.00085 0.00000 -0.00424 -0.00440 2.09519 A8 2.07862 -0.00221 0.00000 -0.02525 -0.02514 2.05348 A9 2.05247 0.00115 0.00000 0.02722 0.02723 2.07970 A10 1.80533 0.00040 0.00000 0.01184 0.01160 1.81694 A11 2.10724 -0.00080 0.00000 -0.00611 -0.00611 2.10113 A12 2.06999 -0.00055 0.00000 -0.00602 -0.00620 2.06379 A13 1.76243 0.00057 0.00000 -0.00010 0.00004 1.76247 A14 1.57252 0.00093 0.00000 0.01176 0.01187 1.58439 A15 1.99694 0.00047 0.00000 0.00080 0.00070 1.99764 A16 1.79799 -0.00017 0.00000 -0.00987 -0.01009 1.78790 A17 1.59800 0.00027 0.00000 0.00973 0.00973 1.60774 A18 1.75917 0.00053 0.00000 0.00154 0.00169 1.76086 A19 2.08182 -0.00023 0.00000 -0.00157 -0.00150 2.08032 A20 2.08234 0.00003 0.00000 0.00294 0.00294 2.08529 A21 2.00490 -0.00012 0.00000 -0.00186 -0.00189 2.00300 A22 2.13539 0.00120 0.00000 0.00481 0.00469 2.14009 A23 2.06298 -0.00273 0.00000 -0.03049 -0.03041 2.03257 A24 2.03369 0.00123 0.00000 0.02338 0.02338 2.05708 A25 1.79052 0.00071 0.00000 0.00380 0.00349 1.79401 A26 1.59339 -0.00038 0.00000 0.00998 0.01013 1.60352 A27 1.77072 -0.00023 0.00000 -0.02183 -0.02166 1.74906 A28 2.10356 -0.00084 0.00000 -0.00803 -0.00805 2.09552 A29 2.06154 0.00080 0.00000 0.01682 0.01689 2.07843 A30 2.00548 -0.00008 0.00000 -0.00582 -0.00581 1.99967 D1 1.16964 -0.00058 0.00000 0.00979 0.00970 1.17933 D2 -1.62146 -0.00010 0.00000 0.01172 0.01157 -1.60989 D3 3.10859 -0.00043 0.00000 0.00120 0.00118 3.10977 D4 0.31750 0.00005 0.00000 0.00313 0.00305 0.32054 D5 -0.56653 0.00024 0.00000 0.01818 0.01824 -0.54829 D6 2.92556 0.00072 0.00000 0.02010 0.02011 2.94567 D7 -0.05135 -0.00041 0.00000 -0.03901 -0.03900 -0.09035 D8 -2.17558 0.00044 0.00000 -0.03406 -0.03409 -2.20967 D9 2.08747 0.00064 0.00000 -0.02776 -0.02776 2.05971 D10 -2.24766 0.00032 0.00000 -0.02696 -0.02695 -2.27461 D11 1.91130 0.00117 0.00000 -0.02202 -0.02203 1.88926 D12 -0.10884 0.00137 0.00000 -0.01571 -0.01571 -0.12455 D13 2.02460 0.00005 0.00000 -0.02825 -0.02824 1.99636 D14 -0.09963 0.00091 0.00000 -0.02330 -0.02333 -0.12296 D15 -2.11977 0.00110 0.00000 -0.01700 -0.01700 -2.13677 D16 -1.14223 0.00098 0.00000 0.02438 0.02450 -1.11774 D17 -3.09192 0.00036 0.00000 0.01882 0.01898 -3.07295 D18 0.56125 0.00215 0.00000 0.04328 0.04328 0.60452 D19 1.65398 -0.00015 0.00000 0.01231 0.01225 1.66623 D20 -0.29571 -0.00076 0.00000 0.00675 0.00673 -0.28898 D21 -2.92572 0.00102 0.00000 0.03121 0.03103 -2.89469 D22 -0.00833 -0.00007 0.00000 -0.03548 -0.03549 -0.04382 D23 2.09584 -0.00026 0.00000 -0.03601 -0.03603 2.05981 D24 -2.16816 -0.00025 0.00000 -0.03554 -0.03554 -2.20369 D25 2.18318 -0.00055 0.00000 -0.03744 -0.03745 2.14574 D26 -1.99583 -0.00073 0.00000 -0.03796 -0.03799 -2.03382 D27 0.02336 -0.00073 0.00000 -0.03750 -0.03750 -0.01414 D28 -2.09421 0.00019 0.00000 -0.03410 -0.03415 -2.12835 D29 0.00997 0.00000 0.00000 -0.03463 -0.03469 -0.02472 D30 2.02915 0.00000 0.00000 -0.03416 -0.03419 1.99496 D31 1.14636 -0.00067 0.00000 0.01936 0.01926 1.16562 D32 -1.64523 0.00010 0.00000 0.02265 0.02254 -1.62270 D33 -0.58678 -0.00082 0.00000 0.01426 0.01426 -0.57252 D34 2.90481 -0.00005 0.00000 0.01754 0.01754 2.92235 D35 3.07493 -0.00012 0.00000 0.01583 0.01577 3.09070 D36 0.28334 0.00065 0.00000 0.01912 0.01904 0.30238 D37 -1.11519 0.00107 0.00000 0.01478 0.01487 -1.10032 D38 0.61483 0.00079 0.00000 0.02663 0.02664 0.64147 D39 -3.04362 0.00053 0.00000 0.03146 0.03160 -3.01202 D40 1.68188 -0.00043 0.00000 0.00150 0.00144 1.68333 D41 -2.87127 -0.00071 0.00000 0.01335 0.01321 -2.85806 D42 -0.24654 -0.00097 0.00000 0.01818 0.01817 -0.22838 Item Value Threshold Converged? Maximum Force 0.002727 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.087156 0.001800 NO RMS Displacement 0.027819 0.001200 NO Predicted change in Energy=-2.472781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221325 3.794998 1.429369 2 6 0 1.911025 2.477778 1.715467 3 6 0 1.976578 1.519307 0.720924 4 6 0 0.483066 2.116972 -0.675079 5 6 0 -0.069482 3.227306 -0.063090 6 6 0 0.632599 4.398557 0.124911 7 1 0 2.146099 4.553131 2.185853 8 1 0 1.318911 2.283213 2.593187 9 1 0 -0.933556 3.053985 0.555032 10 1 0 1.326405 4.735518 -0.621875 11 1 0 0.191974 5.183042 0.711693 12 1 0 2.956335 3.992243 0.670981 13 1 0 1.676699 0.507808 0.920803 14 1 0 2.738147 1.617112 -0.029693 15 1 0 1.209842 2.255299 -1.453927 16 1 0 -0.094051 1.214759 -0.753445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383187 0.000000 3 C 2.395947 1.382779 0.000000 4 C 3.204062 2.807839 2.129931 0.000000 5 C 2.792400 2.765405 2.778183 1.382998 0.000000 6 C 2.142416 2.802434 3.232892 2.422390 1.378437 7 H 1.073636 2.140938 3.373254 4.109195 3.424085 8 H 2.110525 1.076498 2.126369 3.377548 3.142412 9 H 3.356611 3.125743 3.294182 2.097138 1.076448 10 H 2.427563 3.301869 3.545398 2.751515 2.129658 11 H 2.561247 3.358743 4.075273 3.377670 2.119799 12 H 1.074383 2.115946 2.660419 3.383132 3.206175 13 H 3.370590 2.137097 1.073784 2.561446 3.378293 14 H 2.671920 2.114345 1.073768 2.398286 3.236761 15 H 3.421573 3.253646 2.420649 1.074217 2.125064 16 H 4.096739 3.422144 2.560082 1.073868 2.127801 6 7 8 9 10 6 C 0.000000 7 H 2.561652 0.000000 8 H 3.322362 2.450039 0.000000 9 H 2.108488 3.793586 3.133970 0.000000 10 H 1.073591 2.930614 4.043572 3.052882 0.000000 11 H 1.074188 2.527556 3.635796 2.413348 1.807101 12 H 2.421370 1.807184 3.049068 4.003127 2.209209 13 H 4.106278 4.264426 2.465146 3.664729 4.513989 14 H 3.491944 3.725503 3.055719 3.985964 3.473925 15 H 2.723875 4.405066 4.048679 3.044334 2.618661 16 H 3.381730 4.980208 3.786555 2.408242 3.798783 11 12 13 14 15 11 H 0.000000 12 H 3.010207 0.000000 13 H 4.909781 3.720373 0.000000 14 H 4.443929 2.485921 1.805732 0.000000 15 H 3.781222 3.253068 2.985133 2.184363 0.000000 16 H 4.239777 4.364432 2.537408 2.950771 1.809291 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 -1.044273 1.208556 0.217222 2 6 0 -1.387403 0.033541 -0.426833 3 6 0 -1.086700 -1.186105 0.151196 4 6 0 1.042172 -1.223041 0.207299 5 6 0 1.377175 -0.032177 -0.411005 6 6 0 1.096875 1.197913 0.144333 7 1 0 -1.246280 2.161181 -0.234876 8 1 0 -1.573464 0.080296 -1.486099 9 1 0 1.556559 -0.076271 -1.471484 10 1 0 1.168872 1.337554 1.206367 11 1 0 1.272128 2.084874 -0.435725 12 1 0 -1.035400 1.216981 1.291535 13 1 0 -1.293444 -2.100782 -0.371904 14 1 0 -1.130888 -1.266105 1.221067 15 1 0 1.052648 -1.277487 1.280083 16 1 0 1.242189 -2.152368 -0.292237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377069 3.7765417 2.3928690 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 229.0745148903 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000027 -0.001636 -0.008050 Ang= 0.94 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=4724519. 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) = -231.602218328 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.000036250 -0.002398654 0.001606501 2 6 0.004401889 0.005335610 -0.000716635 3 6 -0.001845551 -0.001781659 -0.000930809 4 6 0.000770039 0.001244005 0.001716038 5 6 -0.003394808 -0.001783502 -0.004678390 6 6 -0.000858537 0.000980607 0.002545187 7 1 -0.000799728 -0.000722564 0.000698743 8 1 -0.000090736 -0.001397286 -0.001303024 9 1 0.000948545 0.001023732 0.001723840 10 1 0.001131106 -0.001604056 0.000012048 11 1 -0.000852973 0.000753820 -0.001670646 12 1 0.000289575 0.000176676 0.000291967 13 1 0.000030142 0.000107105 0.001139752 14 1 0.000535888 -0.000335654 0.000112811 15 1 -0.000235596 0.000340788 -0.000333216 16 1 -0.000065505 0.000061032 -0.000214168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335610 RMS 0.001673472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003189371 RMS 0.000806929 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18001 -0.00488 0.01503 0.01584 0.01715 Eigenvalues --- 0.02214 0.02403 0.03027 0.03754 0.04235 Eigenvalues --- 0.04658 0.05430 0.05617 0.05819 0.05956 Eigenvalues --- 0.06423 0.06868 0.07307 0.07501 0.07691 Eigenvalues --- 0.08236 0.09330 0.11118 0.11721 0.15362 Eigenvalues --- 0.17875 0.19379 0.28957 0.31540 0.32834 Eigenvalues --- 0.34902 0.35055 0.35237 0.35522 0.35719 Eigenvalues --- 0.35886 0.35942 0.36048 0.40263 0.43417 Eigenvalues --- 0.44460 0.577461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58129 -0.54066 -0.23488 -0.23128 0.20446 R1 D17 D35 D42 D4 1 0.20190 0.13652 -0.12338 -0.11845 0.11089 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05208 0.20190 -0.00090 -0.18001 2 R2 -0.58455 -0.54066 -0.00012 -0.00488 3 R3 0.00396 -0.00274 0.00003 0.01503 4 R4 0.00288 -0.00179 -0.00053 0.01584 5 R5 -0.05349 -0.23128 0.00022 0.01715 6 R6 -0.00010 0.00023 -0.00014 0.02214 7 R7 0.58035 0.58129 0.00015 0.02403 8 R8 -0.00422 0.00072 0.00020 0.03027 9 R9 -0.00314 0.00215 -0.00018 0.03754 10 R10 -0.05347 -0.23488 -0.00039 0.04235 11 R11 -0.00314 0.00182 -0.00084 0.04658 12 R12 -0.00422 0.00098 -0.00009 0.05430 13 R13 0.05386 0.20446 -0.00085 0.05617 14 R14 -0.00010 -0.00249 -0.00038 0.05819 15 R15 0.00288 -0.00229 0.00044 0.05956 16 R16 0.00397 -0.00284 -0.00086 0.06423 17 A1 0.11042 0.08772 -0.00022 0.06868 18 A2 -0.04405 -0.02879 -0.00125 0.07307 19 A3 -0.01274 -0.03880 -0.00061 0.07501 20 A4 0.04134 -0.00315 -0.00002 0.07691 21 A5 0.00005 0.04972 0.00021 0.08236 22 A6 -0.02037 0.00078 -0.00012 0.09330 23 A7 0.00380 0.02823 -0.00349 0.11118 24 A8 -0.00938 -0.01326 0.00059 0.11721 25 A9 0.00521 -0.02328 -0.00156 0.15362 26 A10 -0.10789 -0.09325 0.00147 0.17875 27 A11 0.04389 0.03904 -0.00052 0.19379 28 A12 0.01574 0.03134 0.00052 0.28957 29 A13 -0.04090 -0.02982 0.00154 0.31540 30 A14 -0.00375 0.00073 0.00108 0.32834 31 A15 0.02078 -0.00629 0.00001 0.34902 32 A16 -0.10872 -0.09125 0.00009 0.35055 33 A17 -0.00051 -0.02929 -0.00014 0.35237 34 A18 -0.04419 -0.01761 -0.00011 0.35522 35 A19 0.01312 0.03580 0.00010 0.35719 36 A20 0.04444 0.04491 -0.00009 0.35886 37 A21 0.02085 -0.01136 0.00007 0.35942 38 A22 -0.00442 0.01663 0.00034 0.36048 39 A23 0.00892 -0.01175 -0.00157 0.40263 40 A24 -0.00491 -0.01675 -0.00042 0.43417 41 A25 0.11190 0.09092 0.00164 0.44460 42 A26 -0.00261 0.04112 -0.00496 0.57746 43 A27 0.04316 -0.01219 0.000001000.00000 44 A28 -0.01519 -0.03697 0.000001000.00000 45 A29 -0.04118 -0.02318 0.000001000.00000 46 A30 -0.02018 0.00015 0.000001000.00000 47 D1 0.05299 0.03436 0.000001000.00000 48 D2 0.05314 0.06504 0.000001000.00000 49 D3 0.16390 0.08021 0.000001000.00000 50 D4 0.16406 0.11089 0.000001000.00000 51 D5 -0.00729 -0.06294 0.000001000.00000 52 D6 -0.00713 -0.03226 0.000001000.00000 53 D7 -0.00193 0.00957 0.000001000.00000 54 D8 -0.00519 0.02018 0.000001000.00000 55 D9 0.01077 0.01267 0.000001000.00000 56 D10 -0.01334 0.00858 0.000001000.00000 57 D11 -0.01660 0.01920 0.000001000.00000 58 D12 -0.00064 0.01169 0.000001000.00000 59 D13 0.00277 -0.00242 0.000001000.00000 60 D14 -0.00049 0.00819 0.000001000.00000 61 D15 0.01547 0.00068 0.000001000.00000 62 D16 0.05973 0.05016 0.000001000.00000 63 D17 0.16841 0.13652 0.000001000.00000 64 D18 -0.00219 0.00730 0.000001000.00000 65 D19 0.05665 0.02124 0.000001000.00000 66 D20 0.16533 0.10760 0.000001000.00000 67 D21 -0.00527 -0.02162 0.000001000.00000 68 D22 0.00368 0.01081 0.000001000.00000 69 D23 -0.00164 0.02406 0.000001000.00000 70 D24 0.01375 0.00327 0.000001000.00000 71 D25 -0.01077 0.00202 0.000001000.00000 72 D26 -0.01609 0.01527 0.000001000.00000 73 D27 -0.00070 -0.00552 0.000001000.00000 74 D28 0.00536 -0.00742 0.000001000.00000 75 D29 0.00003 0.00584 0.000001000.00000 76 D30 0.01543 -0.01496 0.000001000.00000 77 D31 -0.05763 -0.05921 0.000001000.00000 78 D32 -0.05550 -0.01764 0.000001000.00000 79 D33 0.00446 0.01934 0.000001000.00000 80 D34 0.00658 0.06090 0.000001000.00000 81 D35 -0.16671 -0.12338 0.000001000.00000 82 D36 -0.16458 -0.08181 0.000001000.00000 83 D37 -0.05379 -0.04152 0.000001000.00000 84 D38 0.00817 0.05265 0.000001000.00000 85 D39 -0.16370 -0.07741 0.000001000.00000 86 D40 -0.05331 -0.08257 0.000001000.00000 87 D41 0.00865 0.01160 0.000001000.00000 88 D42 -0.16322 -0.11845 0.000001000.00000 RFO step: Lambda0=4.487210010D-06 Lambda=-4.88669373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08626091 RMS(Int)= 0.00335909 Iteration 2 RMS(Cart)= 0.00415611 RMS(Int)= 0.00086697 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00086696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61384 -0.00319 0.00000 -0.02509 -0.02535 2.58850 R2 4.04858 0.00197 0.00000 -0.01567 -0.01590 4.03268 R3 2.02888 0.00004 0.00000 -0.00035 -0.00035 2.02853 R4 2.03029 0.00002 0.00000 0.00175 0.00175 2.03204 R5 2.61307 0.00069 0.00000 0.00929 0.00929 2.62237 R6 2.03429 -0.00076 0.00000 0.00304 0.00304 2.03733 R7 4.02499 0.00072 0.00000 -0.00723 -0.00697 4.01802 R8 2.02916 0.00010 0.00000 0.00118 0.00118 2.03034 R9 2.02913 0.00027 0.00000 0.00135 0.00135 2.03047 R10 2.61349 -0.00089 0.00000 -0.01282 -0.01274 2.60075 R11 2.02998 0.00013 0.00000 0.00181 0.00181 2.03178 R12 2.02932 0.00000 0.00000 -0.00030 -0.00030 2.02902 R13 2.60487 0.00053 0.00000 0.02517 0.02529 2.63016 R14 2.03419 0.00006 0.00000 0.00598 0.00598 2.04017 R15 2.02879 0.00022 0.00000 0.00071 0.00071 2.02950 R16 2.02992 -0.00001 0.00000 0.00100 0.00100 2.03092 A1 1.80068 0.00009 0.00000 -0.01091 -0.01311 1.78757 A2 2.10715 -0.00001 0.00000 0.01127 0.01159 2.11873 A3 2.06498 -0.00046 0.00000 -0.01999 -0.01981 2.04517 A4 1.74987 0.00026 0.00000 -0.00697 -0.00528 1.74459 A5 1.59660 -0.00004 0.00000 0.03056 0.03053 1.62714 A6 1.99946 0.00032 0.00000 0.00286 0.00268 2.00214 A7 2.09519 0.00170 0.00000 0.02135 0.02004 2.11523 A8 2.05348 0.00082 0.00000 0.03295 0.03338 2.08687 A9 2.07970 -0.00262 0.00000 -0.06319 -0.06283 2.01687 A10 1.81694 -0.00046 0.00000 -0.01420 -0.01720 1.79974 A11 2.10113 -0.00034 0.00000 -0.02376 -0.02341 2.07772 A12 2.06379 -0.00015 0.00000 0.03018 0.03065 2.09444 A13 1.76247 0.00079 0.00000 0.01177 0.01263 1.77510 A14 1.58439 0.00037 0.00000 0.00188 0.00311 1.58750 A15 1.99764 0.00016 0.00000 -0.00428 -0.00451 1.99313 A16 1.78790 0.00096 0.00000 0.02066 0.01776 1.80566 A17 1.60774 -0.00051 0.00000 0.00631 0.00769 1.61542 A18 1.76086 0.00022 0.00000 -0.01534 -0.01458 1.74628 A19 2.08032 0.00011 0.00000 -0.02848 -0.02851 2.05181 A20 2.08529 -0.00056 0.00000 0.02133 0.02202 2.10731 A21 2.00300 0.00010 0.00000 -0.00022 -0.00044 2.00256 A22 2.14009 0.00003 0.00000 -0.02125 -0.02290 2.11718 A23 2.03257 0.00162 0.00000 0.06338 0.06352 2.09609 A24 2.05708 -0.00196 0.00000 -0.04842 -0.04733 2.00975 A25 1.79401 0.00021 0.00000 0.01853 0.01624 1.81026 A26 1.60352 -0.00113 0.00000 -0.05186 -0.05144 1.55209 A27 1.74906 0.00143 0.00000 0.05614 0.05825 1.80731 A28 2.09552 0.00015 0.00000 0.01662 0.01678 2.11230 A29 2.07843 -0.00071 0.00000 -0.03335 -0.03391 2.04453 A30 1.99967 0.00033 0.00000 0.00613 0.00678 2.00644 D1 1.17933 -0.00089 0.00000 0.06159 0.05968 1.23901 D2 -1.60989 -0.00003 0.00000 0.10196 0.10133 -1.50857 D3 3.10977 -0.00051 0.00000 0.05029 0.04891 -3.12450 D4 0.32054 0.00035 0.00000 0.09065 0.09056 0.41110 D5 -0.54829 -0.00074 0.00000 0.03831 0.03765 -0.51064 D6 2.94567 0.00012 0.00000 0.07868 0.07930 3.02497 D7 -0.09035 0.00086 0.00000 -0.11932 -0.11954 -0.20990 D8 -2.20967 0.00099 0.00000 -0.12506 -0.12502 -2.33468 D9 2.05971 0.00072 0.00000 -0.12702 -0.12611 1.93360 D10 -2.27461 0.00073 0.00000 -0.12459 -0.12510 -2.39971 D11 1.88926 0.00086 0.00000 -0.13033 -0.13058 1.75869 D12 -0.12455 0.00059 0.00000 -0.13228 -0.13167 -0.25621 D13 1.99636 0.00039 0.00000 -0.13320 -0.13379 1.86257 D14 -0.12296 0.00051 0.00000 -0.13894 -0.13926 -0.26222 D15 -2.13677 0.00024 0.00000 -0.14090 -0.14035 -2.27712 D16 -1.11774 0.00030 0.00000 0.06608 0.06622 -1.05152 D17 -3.07295 -0.00019 0.00000 0.07368 0.07410 -2.99885 D18 0.60452 0.00042 0.00000 0.07019 0.06973 0.67426 D19 1.66623 0.00013 0.00000 0.04468 0.04471 1.71094 D20 -0.28898 -0.00036 0.00000 0.05228 0.05259 -0.23639 D21 -2.89469 0.00025 0.00000 0.04880 0.04822 -2.84647 D22 -0.04382 -0.00039 0.00000 -0.14547 -0.14510 -0.18892 D23 2.05981 -0.00025 0.00000 -0.16972 -0.16940 1.89042 D24 -2.20369 -0.00024 0.00000 -0.17054 -0.17008 -2.37378 D25 2.14574 -0.00061 0.00000 -0.17256 -0.17265 1.97309 D26 -2.03382 -0.00047 0.00000 -0.19681 -0.19694 -2.23076 D27 -0.01414 -0.00045 0.00000 -0.19763 -0.19763 -0.21177 D28 -2.12835 -0.00028 0.00000 -0.17527 -0.17517 -2.30352 D29 -0.02472 -0.00013 0.00000 -0.19952 -0.19947 -0.22419 D30 1.99496 -0.00012 0.00000 -0.20034 -0.20015 1.79480 D31 1.16562 -0.00134 0.00000 0.03338 0.03268 1.19830 D32 -1.62270 -0.00001 0.00000 0.06216 0.06276 -1.55993 D33 -0.57252 -0.00136 0.00000 0.02246 0.02247 -0.55005 D34 2.92235 -0.00002 0.00000 0.05124 0.05256 2.97490 D35 3.09070 -0.00066 0.00000 0.03810 0.03720 3.12790 D36 0.30238 0.00067 0.00000 0.06687 0.06729 0.36967 D37 -1.10032 0.00088 0.00000 0.09134 0.09223 -1.00809 D38 0.64147 -0.00030 0.00000 0.04611 0.04593 0.68740 D39 -3.01202 -0.00070 0.00000 0.02473 0.02575 -2.98628 D40 1.68333 0.00021 0.00000 0.08352 0.08459 1.76791 D41 -2.85806 -0.00097 0.00000 0.03830 0.03828 -2.81978 D42 -0.22838 -0.00137 0.00000 0.01691 0.01810 -0.21027 Item Value Threshold Converged? Maximum Force 0.003189 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.279999 0.001800 NO RMS Displacement 0.086099 0.001200 NO Predicted change in Energy=-1.614012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253867 3.796974 1.366620 2 6 0 1.929020 2.509237 1.702009 3 6 0 1.952597 1.492790 0.757561 4 6 0 0.534655 2.143428 -0.687090 5 6 0 -0.088356 3.203806 -0.069406 6 6 0 0.586775 4.395802 0.176593 7 1 0 2.251730 4.582788 2.097911 8 1 0 1.316603 2.323814 2.569696 9 1 0 -0.962218 3.036795 0.542176 10 1 0 1.272347 4.802394 -0.543184 11 1 0 0.088251 5.124086 0.789859 12 1 0 2.954457 3.933231 0.562322 13 1 0 1.566173 0.525829 1.022176 14 1 0 2.727031 1.468943 0.013122 15 1 0 1.300129 2.367510 -1.408084 16 1 0 0.008856 1.223600 -0.861169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369773 0.000000 3 C 2.402287 1.387697 0.000000 4 C 3.147639 2.790317 2.126243 0.000000 5 C 2.810699 2.773111 2.788717 1.376255 0.000000 6 C 2.134000 2.772660 3.260441 2.412852 1.391823 7 H 1.073449 2.135531 3.381435 4.081061 3.474889 8 H 2.120391 1.078108 2.092587 3.354197 3.116594 9 H 3.405993 3.159555 3.305524 2.133033 1.079611 10 H 2.370992 3.275772 3.620519 2.763150 2.152083 11 H 2.604567 3.325339 4.082051 3.356334 2.111161 12 H 1.075309 2.092408 2.645297 3.258814 3.192155 13 H 3.360350 2.127848 1.074410 2.569484 3.331754 14 H 2.734149 2.138077 1.074480 2.398279 3.308016 15 H 3.263735 3.176204 2.425050 1.075172 2.102223 16 H 4.077423 3.451054 2.543792 1.073709 2.134843 6 7 8 9 10 6 C 0.000000 7 H 2.549216 0.000000 8 H 3.248496 2.489982 0.000000 9 H 2.092828 3.890999 3.132444 0.000000 10 H 1.073967 2.825385 3.979365 3.047725 0.000000 11 H 1.074718 2.585467 3.538106 2.349812 1.811787 12 H 2.443088 1.809360 3.049974 4.018003 2.192506 13 H 4.080554 4.252777 2.385341 3.595569 4.563518 14 H 3.629590 3.777339 3.042397 4.043342 3.679332 15 H 2.670963 4.254997 3.978054 3.060992 2.584083 16 H 3.387300 5.007073 3.832950 2.489987 3.808581 11 12 13 14 15 11 H 0.000000 12 H 3.112080 0.000000 13 H 4.835514 3.707990 0.000000 14 H 4.574555 2.534968 1.804229 0.000000 15 H 3.728044 3.011774 3.060838 2.205289 0.000000 16 H 4.236270 4.247940 2.541478 2.865843 1.809705 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 -0.895028 1.298015 0.265576 2 6 0 -1.360442 0.210065 -0.424375 3 6 0 -1.226450 -1.074333 0.083631 4 6 0 0.879258 -1.301891 0.271042 5 6 0 1.380434 -0.210931 -0.401794 6 6 0 1.220805 1.080040 0.093265 7 1 0 -1.010779 2.294243 -0.117080 8 1 0 -1.498518 0.276096 -1.491563 9 1 0 1.584989 -0.274528 -1.459940 10 1 0 1.307183 1.284567 1.144033 11 1 0 1.505841 1.891171 -0.551591 12 1 0 -0.875952 1.227891 1.338426 13 1 0 -1.481489 -1.911186 -0.540060 14 1 0 -1.357421 -1.252614 1.135092 15 1 0 0.837937 -1.248666 1.344100 16 1 0 0.996746 -2.292756 -0.125487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520668 3.7812442 2.4050768 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 229.3145563928 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998411 0.000223 0.005659 0.056075 Ang= 6.46 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=4724507. 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) = -231.600329247 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.003045301 0.006122395 0.001124661 2 6 -0.002287678 -0.015160723 0.000472441 3 6 -0.001605860 0.001537732 -0.001666211 4 6 -0.000666347 -0.003642226 -0.001705310 5 6 0.001677109 0.014921760 0.004168303 6 6 -0.004115503 -0.005531986 -0.000799191 7 1 -0.001899435 -0.000397468 0.000563381 8 1 0.002121316 0.004672946 0.000855834 9 1 0.002122763 -0.005368765 -0.003098216 10 1 -0.001217760 -0.001604892 -0.001157700 11 1 0.002246033 0.002317274 -0.000775988 12 1 0.000115056 0.001909041 0.000449154 13 1 0.001073732 -0.000154958 0.000685664 14 1 0.000110068 0.001549227 0.000471457 15 1 -0.000207651 -0.001215293 -0.000273976 16 1 -0.000511145 0.000045935 0.000685697 ------------------------------------------------------------------- Cartesian Forces: Max 0.015160723 RMS 0.003817873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006861428 RMS 0.001706462 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17979 0.00249 0.01506 0.01602 0.01720 Eigenvalues --- 0.02222 0.02442 0.03019 0.03754 0.04226 Eigenvalues --- 0.04647 0.05415 0.05653 0.05820 0.05953 Eigenvalues --- 0.06452 0.06881 0.07356 0.07520 0.07698 Eigenvalues --- 0.08246 0.09319 0.11530 0.11769 0.15326 Eigenvalues --- 0.17909 0.19289 0.28912 0.31499 0.32839 Eigenvalues --- 0.34902 0.35055 0.35235 0.35521 0.35719 Eigenvalues --- 0.35886 0.35941 0.36050 0.40282 0.43391 Eigenvalues --- 0.44427 0.576761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.58230 -0.54076 -0.23556 -0.23040 0.20315 R13 D17 D35 D42 D4 1 0.20280 0.13474 -0.12411 -0.11667 0.11033 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05167 0.20315 -0.00086 -0.17979 2 R2 -0.58281 -0.54076 0.00236 0.00249 3 R3 0.00408 -0.00274 0.00039 0.01506 4 R4 0.00299 -0.00179 0.00084 0.01602 5 R5 -0.05335 -0.23040 -0.00083 0.01720 6 R6 -0.00001 0.00015 -0.00084 0.02222 7 R7 0.58252 0.58230 -0.00216 0.02442 8 R8 -0.00411 0.00071 -0.00040 0.03019 9 R9 -0.00303 0.00212 -0.00067 0.03754 10 R10 -0.05350 -0.23556 0.00058 0.04226 11 R11 -0.00303 0.00180 -0.00044 0.04647 12 R12 -0.00411 0.00099 -0.00004 0.05415 13 R13 0.05457 0.20280 0.00218 0.05653 14 R14 -0.00001 -0.00277 0.00038 0.05820 15 R15 0.00299 -0.00231 -0.00024 0.05953 16 R16 0.00408 -0.00285 0.00243 0.06452 17 A1 0.10990 0.08995 -0.00044 0.06881 18 A2 -0.04536 -0.03048 0.00224 0.07356 19 A3 -0.01268 -0.03856 0.00251 0.07520 20 A4 0.04172 -0.00365 -0.00050 0.07698 21 A5 0.00133 0.04936 -0.00212 0.08246 22 A6 -0.02143 0.00026 0.00082 0.09319 23 A7 0.01161 0.03513 0.00565 0.11530 24 A8 -0.01279 -0.01741 -0.00841 0.11769 25 A9 0.00123 -0.02610 0.00212 0.15326 26 A10 -0.10743 -0.08940 -0.00406 0.17909 27 A11 0.04042 0.03614 -0.00169 0.19289 28 A12 0.01787 0.03249 -0.00090 0.28912 29 A13 -0.04271 -0.03268 -0.00031 0.31499 30 A14 -0.00164 0.00148 -0.00127 0.32839 31 A15 0.02076 -0.00616 0.00002 0.34902 32 A16 -0.11139 -0.09309 -0.00001 0.35055 33 A17 0.00067 -0.03029 0.00016 0.35235 34 A18 -0.04316 -0.01657 0.00024 0.35521 35 A19 0.01183 0.03585 -0.00038 0.35719 36 A20 0.04808 0.04714 0.00024 0.35886 37 A21 0.02132 -0.01105 -0.00027 0.35941 38 A22 -0.01150 0.00954 -0.00075 0.36050 39 A23 0.01202 -0.01034 0.00684 0.40282 40 A24 -0.00061 -0.01211 0.00600 0.43391 41 A25 0.10922 0.08797 -0.00087 0.44427 42 A26 -0.00097 0.04173 -0.00081 0.57676 43 A27 0.04524 -0.01083 0.000001000.00000 44 A28 -0.01522 -0.03677 0.000001000.00000 45 A29 -0.04433 -0.02397 0.000001000.00000 46 A30 -0.02035 -0.00177 0.000001000.00000 47 D1 0.05342 0.03264 0.000001000.00000 48 D2 0.05308 0.06321 0.000001000.00000 49 D3 0.16534 0.07976 0.000001000.00000 50 D4 0.16500 0.11033 0.000001000.00000 51 D5 -0.00584 -0.06331 0.000001000.00000 52 D6 -0.00618 -0.03275 0.000001000.00000 53 D7 -0.00877 0.00533 0.000001000.00000 54 D8 -0.00680 0.02063 0.000001000.00000 55 D9 0.01022 0.01271 0.000001000.00000 56 D10 -0.01678 0.00648 0.000001000.00000 57 D11 -0.01481 0.02178 0.000001000.00000 58 D12 0.00221 0.01386 0.000001000.00000 59 D13 -0.00124 -0.00422 0.000001000.00000 60 D14 0.00072 0.01108 0.000001000.00000 61 D15 0.01775 0.00316 0.000001000.00000 62 D16 0.05918 0.04969 0.000001000.00000 63 D17 0.16705 0.13474 0.000001000.00000 64 D18 -0.00366 0.00656 0.000001000.00000 65 D19 0.05637 0.02144 0.000001000.00000 66 D20 0.16424 0.10649 0.000001000.00000 67 D21 -0.00647 -0.02169 0.000001000.00000 68 D22 0.00851 0.01539 0.000001000.00000 69 D23 0.00052 0.02661 0.000001000.00000 70 D24 0.01669 0.00645 0.000001000.00000 71 D25 -0.00841 0.00528 0.000001000.00000 72 D26 -0.01640 0.01650 0.000001000.00000 73 D27 -0.00023 -0.00366 0.000001000.00000 74 D28 0.00763 -0.00446 0.000001000.00000 75 D29 -0.00036 0.00676 0.000001000.00000 76 D30 0.01581 -0.01340 0.000001000.00000 77 D31 -0.05226 -0.05834 0.000001000.00000 78 D32 -0.05191 -0.01618 0.000001000.00000 79 D33 0.00680 0.01860 0.000001000.00000 80 D34 0.00716 0.06076 0.000001000.00000 81 D35 -0.16430 -0.12411 0.000001000.00000 82 D36 -0.16395 -0.08196 0.000001000.00000 83 D37 -0.05781 -0.04310 0.000001000.00000 84 D38 0.00567 0.05161 0.000001000.00000 85 D39 -0.16412 -0.07655 0.000001000.00000 86 D40 -0.05537 -0.08322 0.000001000.00000 87 D41 0.00811 0.01149 0.000001000.00000 88 D42 -0.16168 -0.11667 0.000001000.00000 RFO step: Lambda0=4.083710536D-06 Lambda=-2.91832414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05207826 RMS(Int)= 0.00124890 Iteration 2 RMS(Cart)= 0.00151706 RMS(Int)= 0.00030247 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00030247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58850 0.00686 0.00000 0.01946 0.01937 2.60786 R2 4.03268 0.00167 0.00000 0.00868 0.00855 4.04122 R3 2.02853 0.00010 0.00000 0.00024 0.00024 2.02877 R4 2.03204 -0.00002 0.00000 -0.00105 -0.00105 2.03099 R5 2.62237 -0.00126 0.00000 -0.00670 -0.00666 2.61571 R6 2.03733 -0.00132 0.00000 -0.00142 -0.00142 2.03591 R7 4.01802 0.00065 0.00000 0.00789 0.00804 4.02605 R8 2.03034 -0.00008 0.00000 -0.00066 -0.00066 2.02968 R9 2.03047 -0.00028 0.00000 -0.00111 -0.00111 2.02936 R10 2.60075 0.00326 0.00000 0.00894 0.00896 2.60971 R11 2.03178 -0.00022 0.00000 -0.00130 -0.00130 2.03048 R12 2.02902 0.00010 0.00000 0.00002 0.00002 2.02904 R13 2.63016 -0.00503 0.00000 -0.01804 -0.01801 2.61215 R14 2.04017 -0.00264 0.00000 -0.00543 -0.00543 2.03474 R15 2.02950 -0.00061 0.00000 -0.00039 -0.00039 2.02911 R16 2.03092 0.00009 0.00000 -0.00068 -0.00068 2.03024 A1 1.78757 -0.00067 0.00000 0.01039 0.00956 1.79713 A2 2.11873 -0.00012 0.00000 -0.00627 -0.00613 2.11260 A3 2.04517 0.00073 0.00000 0.01333 0.01342 2.05859 A4 1.74459 0.00032 0.00000 -0.00371 -0.00311 1.74148 A5 1.62714 -0.00062 0.00000 -0.01663 -0.01665 1.61049 A6 2.00214 -0.00012 0.00000 -0.00237 -0.00251 1.99963 A7 2.11523 -0.00033 0.00000 -0.01069 -0.01108 2.10415 A8 2.08687 -0.00451 0.00000 -0.02838 -0.02825 2.05861 A9 2.01687 0.00468 0.00000 0.04414 0.04426 2.06113 A10 1.79974 0.00078 0.00000 0.01451 0.01355 1.81329 A11 2.07772 -0.00100 0.00000 0.01055 0.01058 2.08830 A12 2.09444 -0.00007 0.00000 -0.01561 -0.01539 2.07904 A13 1.77510 0.00107 0.00000 -0.00130 -0.00110 1.77401 A14 1.58750 -0.00079 0.00000 -0.01410 -0.01372 1.57378 A15 1.99313 0.00056 0.00000 0.00424 0.00415 1.99728 A16 1.80566 -0.00061 0.00000 -0.01063 -0.01156 1.79410 A17 1.61542 0.00028 0.00000 -0.00828 -0.00777 1.60766 A18 1.74628 0.00003 0.00000 0.00599 0.00618 1.75245 A19 2.05181 0.00011 0.00000 0.01940 0.01934 2.07116 A20 2.10731 0.00024 0.00000 -0.01290 -0.01270 2.09461 A21 2.00256 -0.00018 0.00000 0.00092 0.00084 2.00340 A22 2.11718 0.00174 0.00000 0.01439 0.01380 2.13099 A23 2.09609 -0.00671 0.00000 -0.04911 -0.04911 2.04699 A24 2.00975 0.00498 0.00000 0.03921 0.03965 2.04939 A25 1.81026 0.00041 0.00000 -0.00663 -0.00737 1.80288 A26 1.55209 0.00081 0.00000 0.03464 0.03480 1.58688 A27 1.80731 -0.00107 0.00000 -0.03334 -0.03256 1.77475 A28 2.11230 -0.00146 0.00000 -0.01716 -0.01715 2.09515 A29 2.04453 0.00169 0.00000 0.02426 0.02420 2.06872 A30 2.00644 -0.00046 0.00000 -0.00589 -0.00561 2.00084 D1 1.23901 -0.00077 0.00000 -0.03955 -0.04020 1.19882 D2 -1.50857 -0.00134 0.00000 -0.06412 -0.06431 -1.57288 D3 -3.12450 -0.00091 0.00000 -0.03950 -0.03999 3.11870 D4 0.41110 -0.00147 0.00000 -0.06407 -0.06410 0.34701 D5 -0.51064 0.00010 0.00000 -0.03018 -0.03042 -0.54106 D6 3.02497 -0.00047 0.00000 -0.05476 -0.05453 2.97043 D7 -0.20990 -0.00040 0.00000 0.07230 0.07227 -0.13762 D8 -2.33468 0.00084 0.00000 0.08141 0.08139 -2.25330 D9 1.93360 0.00121 0.00000 0.08169 0.08198 2.01558 D10 -2.39971 -0.00015 0.00000 0.07673 0.07664 -2.32307 D11 1.75869 0.00109 0.00000 0.08584 0.08575 1.84444 D12 -0.25621 0.00146 0.00000 0.08612 0.08635 -0.16987 D13 1.86257 0.00006 0.00000 0.08341 0.08323 1.94580 D14 -0.26222 0.00130 0.00000 0.09252 0.09234 -0.16988 D15 -2.27712 0.00167 0.00000 0.09280 0.09293 -2.18419 D16 -1.05152 0.00151 0.00000 -0.03322 -0.03318 -1.08470 D17 -2.99885 0.00012 0.00000 -0.04658 -0.04648 -3.04533 D18 0.67426 0.00102 0.00000 -0.04622 -0.04637 0.62789 D19 1.71094 0.00014 0.00000 -0.02450 -0.02446 1.68648 D20 -0.23639 -0.00125 0.00000 -0.03785 -0.03776 -0.27415 D21 -2.84647 -0.00035 0.00000 -0.03749 -0.03765 -2.88412 D22 -0.18892 0.00075 0.00000 0.08344 0.08353 -0.10539 D23 1.89042 0.00084 0.00000 0.09926 0.09936 1.98977 D24 -2.37378 0.00072 0.00000 0.09920 0.09932 -2.27445 D25 1.97309 0.00041 0.00000 0.10043 0.10041 2.07350 D26 -2.23076 0.00050 0.00000 0.11626 0.11624 -2.11453 D27 -0.21177 0.00038 0.00000 0.11619 0.11620 -0.09557 D28 -2.30352 0.00093 0.00000 0.10131 0.10136 -2.20216 D29 -0.22419 0.00101 0.00000 0.11714 0.11719 -0.10700 D30 1.79480 0.00089 0.00000 0.11707 0.11716 1.91196 D31 1.19830 0.00073 0.00000 -0.01754 -0.01781 1.18049 D32 -1.55993 -0.00035 0.00000 -0.03948 -0.03915 -1.59908 D33 -0.55005 0.00071 0.00000 -0.00823 -0.00828 -0.55833 D34 2.97490 -0.00037 0.00000 -0.03018 -0.02962 2.94528 D35 3.12790 0.00043 0.00000 -0.02388 -0.02425 3.10365 D36 0.36967 -0.00064 0.00000 -0.04583 -0.04558 0.32408 D37 -1.00809 0.00035 0.00000 -0.05662 -0.05630 -1.06439 D38 0.68740 0.00112 0.00000 -0.02443 -0.02457 0.66283 D39 -2.98628 0.00056 0.00000 -0.02320 -0.02294 -3.00922 D40 1.76791 -0.00102 0.00000 -0.05374 -0.05321 1.71471 D41 -2.81978 -0.00024 0.00000 -0.02154 -0.02148 -2.84126 D42 -0.21027 -0.00081 0.00000 -0.02032 -0.01984 -0.23012 Item Value Threshold Converged? Maximum Force 0.006861 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.164638 0.001800 NO RMS Displacement 0.052061 0.001200 NO Predicted change in Energy=-1.774721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235883 3.795777 1.406016 2 6 0 1.921096 2.487385 1.711757 3 6 0 1.965155 1.506524 0.736101 4 6 0 0.503043 2.130005 -0.682528 5 6 0 -0.077067 3.220386 -0.064713 6 6 0 0.614688 4.398054 0.148131 7 1 0 2.184148 4.566403 2.151688 8 1 0 1.323873 2.303553 2.589382 9 1 0 -0.945002 3.037828 0.545804 10 1 0 1.301746 4.759532 -0.593654 11 1 0 0.152018 5.164836 0.741619 12 1 0 2.959101 3.971905 0.630752 13 1 0 1.632510 0.511788 0.967291 14 1 0 2.725344 1.556066 -0.020805 15 1 0 1.249560 2.301292 -1.436112 16 1 0 -0.054181 1.219694 -0.799616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380021 0.000000 3 C 2.400575 1.384173 0.000000 4 C 3.184266 2.805566 2.130495 0.000000 5 C 2.800689 2.772327 2.783756 1.380997 0.000000 6 C 2.138524 2.793257 3.245059 2.417954 1.382291 7 H 1.073577 2.141273 3.378565 4.098162 3.440536 8 H 2.111599 1.077356 2.116873 3.377762 3.138063 9 H 3.381195 3.142762 3.293952 2.104703 1.076740 10 H 2.408343 3.295628 3.576369 2.749589 2.133043 11 H 2.580356 3.352543 4.082982 3.370699 2.117436 12 H 1.074755 2.109460 2.660287 3.339090 3.204180 13 H 3.367659 2.130844 1.074059 2.572202 3.365144 14 H 2.700314 2.125075 1.073893 2.388704 3.259663 15 H 3.359168 3.224077 2.421206 1.074484 2.117879 16 H 4.092116 3.437406 2.553119 1.073720 2.131520 6 7 8 9 10 6 C 0.000000 7 H 2.550644 0.000000 8 H 3.293871 2.460109 0.000000 9 H 2.107366 3.834968 3.140568 0.000000 10 H 1.073759 2.890127 4.020453 3.051312 0.000000 11 H 1.074359 2.544792 3.602001 2.401241 1.808065 12 H 2.431213 1.807547 3.048540 4.015188 2.205981 13 H 4.100005 4.259930 2.436567 3.633469 4.537542 14 H 3.544052 3.751633 3.055476 3.998513 3.552040 15 H 2.703571 4.344709 4.026181 3.047389 2.599116 16 H 3.383428 4.992071 3.815638 2.430911 3.796237 11 12 13 14 15 11 H 0.000000 12 H 3.052063 0.000000 13 H 4.888112 3.720956 0.000000 14 H 4.497390 2.513056 1.805861 0.000000 15 H 3.761249 3.159970 3.020814 2.176326 0.000000 16 H 4.240527 4.324406 2.543230 2.906107 1.809620 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 -0.987301 1.246467 0.238083 2 6 0 -1.383365 0.102121 -0.423780 3 6 0 -1.142669 -1.146326 0.123377 4 6 0 0.982173 -1.255671 0.233357 5 6 0 1.381525 -0.100271 -0.409078 6 6 0 1.146057 1.154138 0.121716 7 1 0 -1.151343 2.217776 -0.188787 8 1 0 -1.554027 0.166365 -1.485591 9 1 0 1.569102 -0.163645 -1.467458 10 1 0 1.228032 1.313960 1.180345 11 1 0 1.368669 2.015940 -0.479939 12 1 0 -0.972276 1.227264 1.312561 13 1 0 -1.376100 -2.028625 -0.442892 14 1 0 -1.207434 -1.271660 1.187963 15 1 0 0.965598 -1.268738 1.307634 16 1 0 1.151255 -2.211383 -0.225884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5412156 3.7741891 2.3941066 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 229.0906949662 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 -0.000315 -0.003967 -0.034280 Ang= -3.96 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=4724505. 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) = -231.602089839 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000263459 0.000351192 0.000720881 2 6 0.001796947 0.000019387 -0.000811414 3 6 -0.001402667 -0.000575048 -0.000178346 4 6 -0.000249671 0.000308335 0.000670736 5 6 -0.001260477 0.000894298 -0.002425649 6 6 -0.001255579 -0.000482149 0.001223269 7 1 -0.000793604 -0.000965691 0.000964224 8 1 0.000770014 -0.000039232 -0.000889948 9 1 0.000879290 -0.000240017 0.000692082 10 1 0.000554401 -0.001360327 -0.000178075 11 1 0.000309060 0.001048302 -0.001044028 12 1 0.000113840 0.000729888 0.000276646 13 1 0.000234580 -0.000032328 0.000428513 14 1 0.000808310 0.000317059 0.000891462 15 1 -0.000405403 -0.000116497 -0.000405113 16 1 -0.000362502 0.000142827 0.000064760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425649 RMS 0.000812481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175035 RMS 0.000462704 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17992 0.00175 0.01507 0.01607 0.01720 Eigenvalues --- 0.02211 0.02532 0.03023 0.03750 0.04231 Eigenvalues --- 0.04646 0.05424 0.05658 0.05815 0.05955 Eigenvalues --- 0.06491 0.06871 0.07364 0.07520 0.07694 Eigenvalues --- 0.08283 0.09325 0.11636 0.11897 0.15392 Eigenvalues --- 0.17983 0.19344 0.28939 0.31523 0.32851 Eigenvalues --- 0.34902 0.35055 0.35236 0.35522 0.35719 Eigenvalues --- 0.35886 0.35942 0.36051 0.40415 0.43459 Eigenvalues --- 0.44459 0.577521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58192 -0.54065 -0.23471 -0.23123 0.20315 R1 D17 D35 D42 D4 1 0.20310 0.13501 -0.12401 -0.11812 0.10947 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05203 0.20310 0.00027 -0.17992 2 R2 -0.58376 -0.54065 0.00157 0.00175 3 R3 0.00402 -0.00273 0.00005 0.01507 4 R4 0.00294 -0.00181 0.00002 0.01607 5 R5 -0.05352 -0.23123 -0.00016 0.01720 6 R6 -0.00005 0.00012 -0.00023 0.02211 7 R7 0.58147 0.58192 0.00028 0.02532 8 R8 -0.00416 0.00071 0.00021 0.03023 9 R9 -0.00308 0.00210 -0.00016 0.03750 10 R10 -0.05326 -0.23471 0.00016 0.04231 11 R11 -0.00308 0.00179 -0.00010 0.04646 12 R12 -0.00417 0.00098 0.00023 0.05424 13 R13 0.05407 0.20315 0.00015 0.05658 14 R14 -0.00006 -0.00278 0.00017 0.05815 15 R15 0.00294 -0.00232 0.00003 0.05955 16 R16 0.00402 -0.00285 -0.00015 0.06491 17 A1 0.11032 0.08889 -0.00004 0.06871 18 A2 -0.04420 -0.02946 0.00004 0.07364 19 A3 -0.01278 -0.03836 -0.00036 0.07520 20 A4 0.04157 -0.00332 0.00000 0.07694 21 A5 0.00025 0.04887 0.00035 0.08283 22 A6 -0.02062 0.00081 0.00012 0.09325 23 A7 0.00684 0.03069 -0.00014 0.11636 24 A8 -0.01058 -0.01573 0.00008 0.11897 25 A9 0.00355 -0.02332 -0.00049 0.15392 26 A10 -0.10792 -0.09155 0.00052 0.17983 27 A11 0.04319 0.03859 -0.00014 0.19344 28 A12 0.01583 0.03085 -0.00025 0.28939 29 A13 -0.04173 -0.03104 0.00062 0.31523 30 A14 -0.00262 0.00103 0.00060 0.32851 31 A15 0.02051 -0.00634 -0.00003 0.34902 32 A16 -0.10970 -0.09198 -0.00011 0.35055 33 A17 0.00009 -0.02980 0.00000 0.35236 34 A18 -0.04372 -0.01706 0.00002 0.35522 35 A19 0.01231 0.03590 -0.00001 0.35719 36 A20 0.04530 0.04509 0.00003 0.35886 37 A21 0.02073 -0.01155 0.00005 0.35942 38 A22 -0.00718 0.01406 -0.00005 0.36051 39 A23 0.01022 -0.01246 0.00002 0.40415 40 A24 -0.00331 -0.01383 0.00098 0.43459 41 A25 0.11074 0.08957 0.00088 0.44459 42 A26 -0.00130 0.04274 -0.00354 0.57752 43 A27 0.04372 -0.01257 0.000001000.00000 44 A28 -0.01581 -0.03797 0.000001000.00000 45 A29 -0.04313 -0.02313 0.000001000.00000 46 A30 -0.02071 -0.00120 0.000001000.00000 47 D1 0.05310 0.03266 0.000001000.00000 48 D2 0.05300 0.06292 0.000001000.00000 49 D3 0.16471 0.07921 0.000001000.00000 50 D4 0.16460 0.10947 0.000001000.00000 51 D5 -0.00676 -0.06378 0.000001000.00000 52 D6 -0.00686 -0.03353 0.000001000.00000 53 D7 -0.00502 0.00839 0.000001000.00000 54 D8 -0.00615 0.02114 0.000001000.00000 55 D9 0.01036 0.01372 0.000001000.00000 56 D10 -0.01473 0.00869 0.000001000.00000 57 D11 -0.01585 0.02144 0.000001000.00000 58 D12 0.00066 0.01402 0.000001000.00000 59 D13 0.00107 -0.00197 0.000001000.00000 60 D14 -0.00005 0.01078 0.000001000.00000 61 D15 0.01646 0.00336 0.000001000.00000 62 D16 0.05927 0.04974 0.000001000.00000 63 D17 0.16738 0.13501 0.000001000.00000 64 D18 -0.00317 0.00638 0.000001000.00000 65 D19 0.05646 0.02103 0.000001000.00000 66 D20 0.16457 0.10630 0.000001000.00000 67 D21 -0.00598 -0.02233 0.000001000.00000 68 D22 0.00575 0.01371 0.000001000.00000 69 D23 -0.00051 0.02660 0.000001000.00000 70 D24 0.01511 0.00596 0.000001000.00000 71 D25 -0.01039 0.00413 0.000001000.00000 72 D26 -0.01665 0.01702 0.000001000.00000 73 D27 -0.00103 -0.00363 0.000001000.00000 74 D28 0.00590 -0.00522 0.000001000.00000 75 D29 -0.00036 0.00766 0.000001000.00000 76 D30 0.01526 -0.01298 0.000001000.00000 77 D31 -0.05537 -0.05903 0.000001000.00000 78 D32 -0.05400 -0.01774 0.000001000.00000 79 D33 0.00561 0.01923 0.000001000.00000 80 D34 0.00697 0.06052 0.000001000.00000 81 D35 -0.16572 -0.12401 0.000001000.00000 82 D36 -0.16436 -0.08272 0.000001000.00000 83 D37 -0.05546 -0.04271 0.000001000.00000 84 D38 0.00672 0.05189 0.000001000.00000 85 D39 -0.16405 -0.07705 0.000001000.00000 86 D40 -0.05417 -0.08377 0.000001000.00000 87 D41 0.00801 0.01082 0.000001000.00000 88 D42 -0.16276 -0.11812 0.000001000.00000 RFO step: Lambda0=4.156396709D-07 Lambda=-9.61128425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07562425 RMS(Int)= 0.00228268 Iteration 2 RMS(Cart)= 0.00298075 RMS(Int)= 0.00075108 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00075108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60786 -0.00056 0.00000 -0.00144 -0.00136 2.60650 R2 4.04122 0.00107 0.00000 0.01274 0.01274 4.05396 R3 2.02877 0.00001 0.00000 0.00036 0.00036 2.02913 R4 2.03099 0.00000 0.00000 -0.00054 -0.00054 2.03045 R5 2.61571 -0.00046 0.00000 -0.00208 -0.00223 2.61348 R6 2.03591 -0.00115 0.00000 -0.00283 -0.00283 2.03308 R7 4.02605 0.00115 0.00000 -0.00682 -0.00683 4.01923 R8 2.02968 0.00005 0.00000 -0.00112 -0.00112 2.02856 R9 2.02936 -0.00004 0.00000 0.00060 0.00060 2.02996 R10 2.60971 -0.00044 0.00000 0.00230 0.00244 2.61215 R11 2.03048 -0.00002 0.00000 -0.00074 -0.00074 2.02974 R12 2.02904 0.00006 0.00000 0.00099 0.00099 2.03003 R13 2.61215 -0.00022 0.00000 -0.00332 -0.00340 2.60875 R14 2.03474 -0.00028 0.00000 0.00286 0.00286 2.03760 R15 2.02911 0.00002 0.00000 -0.00042 -0.00042 2.02869 R16 2.03024 0.00004 0.00000 -0.00030 -0.00030 2.02994 A1 1.79713 -0.00019 0.00000 0.00834 0.00599 1.80312 A2 2.11260 -0.00031 0.00000 -0.01431 -0.01443 2.09817 A3 2.05859 0.00000 0.00000 0.00405 0.00429 2.06288 A4 1.74148 0.00055 0.00000 0.03510 0.03661 1.77809 A5 1.61049 -0.00018 0.00000 -0.02094 -0.02056 1.58993 A6 1.99963 0.00024 0.00000 -0.00132 -0.00135 1.99828 A7 2.10415 0.00118 0.00000 -0.00251 -0.00374 2.10041 A8 2.05861 -0.00041 0.00000 0.01119 0.01173 2.07035 A9 2.06113 -0.00080 0.00000 -0.00481 -0.00444 2.05670 A10 1.81329 -0.00013 0.00000 -0.00319 -0.00587 1.80743 A11 2.08830 -0.00017 0.00000 0.02483 0.02518 2.11348 A12 2.07904 -0.00049 0.00000 -0.02253 -0.02245 2.05659 A13 1.77401 0.00044 0.00000 -0.03330 -0.03182 1.74219 A14 1.57378 0.00062 0.00000 0.03208 0.03297 1.60675 A15 1.99728 0.00022 0.00000 -0.00081 -0.00069 1.99659 A16 1.79410 0.00015 0.00000 0.00622 0.00383 1.79794 A17 1.60766 0.00001 0.00000 -0.00265 -0.00222 1.60544 A18 1.75245 0.00033 0.00000 0.01630 0.01767 1.77012 A19 2.07116 0.00000 0.00000 0.00503 0.00522 2.07637 A20 2.09461 -0.00024 0.00000 -0.01450 -0.01425 2.08036 A21 2.00340 0.00000 0.00000 -0.00010 -0.00033 2.00306 A22 2.13099 0.00049 0.00000 0.00149 -0.00003 2.13096 A23 2.04699 -0.00013 0.00000 0.01957 0.02017 2.06716 A24 2.04939 -0.00054 0.00000 -0.01303 -0.01262 2.03677 A25 1.80288 0.00028 0.00000 -0.01076 -0.01337 1.78952 A26 1.58688 -0.00052 0.00000 0.00475 0.00555 1.59243 A27 1.77475 0.00032 0.00000 -0.03619 -0.03499 1.73976 A28 2.09515 -0.00008 0.00000 0.00938 0.00926 2.10441 A29 2.06872 -0.00003 0.00000 0.00833 0.00822 2.07694 A30 2.00084 0.00006 0.00000 0.00391 0.00348 2.00432 D1 1.19882 -0.00062 0.00000 -0.04685 -0.04788 1.15094 D2 -1.57288 -0.00033 0.00000 -0.05751 -0.05790 -1.63077 D3 3.11870 -0.00021 0.00000 -0.00337 -0.00442 3.11428 D4 0.34701 0.00008 0.00000 -0.01402 -0.01444 0.33257 D5 -0.54106 -0.00029 0.00000 -0.02833 -0.02850 -0.56955 D6 2.97043 0.00000 0.00000 -0.03898 -0.03851 2.93192 D7 -0.13762 0.00053 0.00000 0.12073 0.12049 -0.01713 D8 -2.25330 0.00072 0.00000 0.11136 0.11149 -2.14181 D9 2.01558 0.00074 0.00000 0.11042 0.11058 2.12616 D10 -2.32307 0.00071 0.00000 0.11908 0.11858 -2.20449 D11 1.84444 0.00090 0.00000 0.10971 0.10958 1.95402 D12 -0.16987 0.00093 0.00000 0.10877 0.10867 -0.06119 D13 1.94580 0.00044 0.00000 0.12041 0.12009 2.06589 D14 -0.16988 0.00063 0.00000 0.11103 0.11109 -0.05879 D15 -2.18419 0.00066 0.00000 0.11009 0.11018 -2.07400 D16 -1.08470 0.00026 0.00000 -0.06959 -0.06892 -1.15362 D17 -3.04533 -0.00011 0.00000 -0.03796 -0.03700 -3.08232 D18 0.62789 0.00076 0.00000 -0.04071 -0.04076 0.58713 D19 1.68648 0.00006 0.00000 -0.05562 -0.05564 1.63084 D20 -0.27415 -0.00031 0.00000 -0.02398 -0.02371 -0.29786 D21 -2.88412 0.00055 0.00000 -0.02674 -0.02747 -2.91159 D22 -0.10539 -0.00003 0.00000 0.12232 0.12223 0.01684 D23 1.98977 -0.00001 0.00000 0.12788 0.12770 2.11747 D24 -2.27445 0.00004 0.00000 0.12929 0.12918 -2.14527 D25 2.07350 -0.00009 0.00000 0.13381 0.13396 2.20745 D26 -2.11453 -0.00006 0.00000 0.13937 0.13942 -1.97510 D27 -0.09557 -0.00001 0.00000 0.14078 0.14091 0.04534 D28 -2.20216 0.00032 0.00000 0.13700 0.13694 -2.06522 D29 -0.10700 0.00035 0.00000 0.14256 0.14241 0.03541 D30 1.91196 0.00039 0.00000 0.14398 0.14389 2.05585 D31 1.18049 -0.00070 0.00000 -0.04069 -0.04150 1.13899 D32 -1.59908 -0.00003 0.00000 -0.06326 -0.06368 -1.66276 D33 -0.55833 -0.00081 0.00000 -0.04286 -0.04286 -0.60119 D34 2.94528 -0.00014 0.00000 -0.06543 -0.06503 2.88025 D35 3.10365 -0.00030 0.00000 -0.02270 -0.02351 3.08014 D36 0.32408 0.00037 0.00000 -0.04527 -0.04568 0.27840 D37 -1.06439 0.00036 0.00000 -0.07159 -0.07079 -1.13518 D38 0.66283 -0.00011 0.00000 -0.06948 -0.06950 0.59333 D39 -3.00922 -0.00021 0.00000 -0.02367 -0.02267 -3.03189 D40 1.71471 -0.00023 0.00000 -0.04259 -0.04258 1.67212 D41 -2.84126 -0.00070 0.00000 -0.04049 -0.04129 -2.88255 D42 -0.23012 -0.00080 0.00000 0.00533 0.00553 -0.22458 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.216382 0.001800 NO RMS Displacement 0.075622 0.001200 NO Predicted change in Energy=-6.504871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201274 3.800273 1.453510 2 6 0 1.911525 2.476181 1.709049 3 6 0 2.001871 1.533981 0.700697 4 6 0 0.460854 2.101053 -0.651091 5 6 0 -0.075810 3.227620 -0.056476 6 6 0 0.649205 4.392451 0.096099 7 1 0 2.106260 4.534145 2.231572 8 1 0 1.309287 2.236846 2.567825 9 1 0 -0.945182 3.112416 0.570856 10 1 0 1.373113 4.685505 -0.640484 11 1 0 0.220266 5.203439 0.654860 12 1 0 2.955211 4.022733 0.720996 13 1 0 1.727503 0.510431 0.872160 14 1 0 2.761146 1.670570 -0.046813 15 1 0 1.160715 2.221495 -1.456923 16 1 0 -0.125322 1.201890 -0.694725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379303 0.000000 3 C 2.396366 1.382995 0.000000 4 C 3.216482 2.795608 2.126883 0.000000 5 C 2.791613 2.762470 2.785405 1.382291 0.000000 6 C 2.145264 2.804844 3.219642 2.417493 1.380491 7 H 1.073767 2.132175 3.369786 4.115464 3.421053 8 H 2.116989 1.075857 2.111838 3.331621 3.128431 9 H 3.339523 3.140232 3.345659 2.119657 1.078251 10 H 2.419566 3.269757 3.482270 2.740752 2.136791 11 H 2.555603 3.377811 4.079355 3.374640 2.120737 12 H 1.074470 2.111244 2.665174 3.434719 3.228584 13 H 3.374239 2.144393 1.073468 2.540624 3.390784 14 H 2.664595 2.110430 1.074209 2.416983 3.236173 15 H 3.470725 3.263734 2.415687 1.074094 2.121918 16 H 4.096286 3.398631 2.565625 1.074244 2.124475 6 7 8 9 10 6 C 0.000000 7 H 2.589079 0.000000 8 H 3.345410 2.454754 0.000000 9 H 2.099036 3.753744 3.136422 0.000000 10 H 1.073536 2.968016 4.036490 3.052286 0.000000 11 H 1.074200 2.547733 3.694059 2.395351 1.809760 12 H 2.417613 1.806681 3.051104 4.008028 2.189960 13 H 4.103057 4.264005 2.455748 3.742240 4.454765 14 H 3.448094 3.717523 3.043829 4.024587 3.371782 15 H 2.717825 4.455043 4.027519 3.056212 2.604426 16 H 3.377125 4.964584 3.711263 2.433922 3.792601 11 12 13 14 15 11 H 0.000000 12 H 2.979658 0.000000 13 H 4.933894 3.723760 0.000000 14 H 4.407900 2.481908 1.805229 0.000000 15 H 3.773072 3.347836 2.945100 2.203022 0.000000 16 H 4.237123 4.410340 2.523134 2.995187 1.809539 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 -1.077433 1.191440 0.181664 2 6 0 -1.382693 -0.007042 -0.429019 3 6 0 -1.057126 -1.204839 0.180869 4 6 0 1.069755 -1.203415 0.178941 5 6 0 1.379691 0.007009 -0.412279 6 6 0 1.067711 1.214077 0.180522 7 1 0 -1.308503 2.120235 -0.305083 8 1 0 -1.556928 -0.014839 -1.490645 9 1 0 1.579186 0.024835 -1.471764 10 1 0 1.090392 1.319907 1.248589 11 1 0 1.238484 2.122548 -0.366672 12 1 0 -1.097870 1.233915 1.255099 13 1 0 -1.240026 -2.143219 -0.307316 14 1 0 -1.094738 -1.247990 1.253552 15 1 0 1.107978 -1.284460 1.249291 16 1 0 1.282593 -2.114309 -0.349236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430873 3.7764706 2.3942306 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 229.1260146409 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999413 0.000308 0.000119 -0.034257 Ang= 3.93 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) = -231.602310155 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 0.003184558 -0.001649968 0.003122058 2 6 0.002690429 -0.001015742 -0.000079316 3 6 -0.002071052 -0.000577061 -0.003720032 4 6 0.000113705 -0.001156664 0.002122135 5 6 -0.001964590 0.006932657 -0.004077842 6 6 -0.002655695 -0.000721552 0.003737712 7 1 -0.001894411 0.000246597 -0.000291622 8 1 -0.000020725 0.001092425 0.000216040 9 1 0.002435957 -0.002506474 0.000133361 10 1 -0.000180865 -0.001646219 -0.000676121 11 1 -0.000538961 0.001013635 -0.002022974 12 1 -0.000080955 0.000382371 0.000131294 13 1 0.000395359 0.000225270 0.002505627 14 1 0.000063130 -0.000655115 -0.000632976 15 1 0.000168597 0.000129127 0.000029217 16 1 0.000355517 -0.000093286 -0.000496559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932657 RMS 0.001931282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003012855 RMS 0.000887492 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18150 0.00302 0.01490 0.01546 0.01740 Eigenvalues --- 0.02073 0.02838 0.03255 0.03844 0.04288 Eigenvalues --- 0.04842 0.05410 0.05644 0.05847 0.06011 Eigenvalues --- 0.06510 0.06922 0.07339 0.07605 0.07692 Eigenvalues --- 0.08335 0.09332 0.11728 0.11955 0.15448 Eigenvalues --- 0.18021 0.19400 0.28979 0.31531 0.32840 Eigenvalues --- 0.34903 0.35057 0.35238 0.35523 0.35719 Eigenvalues --- 0.35886 0.35943 0.36052 0.40489 0.43496 Eigenvalues --- 0.44387 0.566221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58067 -0.54062 -0.23501 -0.23119 0.20541 R1 D17 D35 D42 D20 1 0.20194 0.13060 -0.12550 -0.12361 0.10584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05251 0.20194 -0.00277 -0.18150 2 R2 -0.58440 -0.54062 -0.00019 0.00302 3 R3 0.00397 -0.00293 0.00036 0.01490 4 R4 0.00289 -0.00157 -0.00017 0.01546 5 R5 -0.05306 -0.23119 0.00013 0.01740 6 R6 -0.00010 0.00061 -0.00051 0.02073 7 R7 0.58025 0.58067 0.00018 0.02838 8 R8 -0.00422 0.00067 0.00138 0.03255 9 R9 -0.00313 0.00181 -0.00144 0.03844 10 R10 -0.05389 -0.23501 0.00063 0.04288 11 R11 -0.00313 0.00153 -0.00126 0.04842 12 R12 -0.00422 0.00095 0.00030 0.05410 13 R13 0.05351 0.20541 0.00033 0.05644 14 R14 -0.00009 -0.00220 -0.00045 0.05847 15 R15 0.00288 -0.00219 0.00068 0.06011 16 R16 0.00397 -0.00265 0.00114 0.06510 17 A1 0.11015 0.08683 -0.00119 0.06922 18 A2 -0.04588 -0.02457 0.00041 0.07339 19 A3 -0.01416 -0.04266 -0.00056 0.07605 20 A4 0.04132 -0.01019 0.00001 0.07692 21 A5 0.00125 0.05480 0.00181 0.08335 22 A6 -0.02136 -0.00170 0.00026 0.09332 23 A7 0.00034 0.02278 0.00126 0.11728 24 A8 -0.00766 -0.00978 -0.00164 0.11955 25 A9 0.00693 -0.02030 0.00068 0.15448 26 A10 -0.10823 -0.09326 -0.00184 0.18021 27 A11 0.04293 0.03827 -0.00160 0.19400 28 A12 0.01541 0.03328 0.00064 0.28979 29 A13 -0.04072 -0.02414 0.00243 0.31531 30 A14 -0.00329 -0.00967 -0.00030 0.32840 31 A15 0.02075 -0.00634 0.00013 0.34903 32 A16 -0.10908 -0.09262 0.00036 0.35057 33 A17 -0.00131 -0.03157 -0.00016 0.35238 34 A18 -0.04368 -0.02011 0.00005 0.35523 35 A19 0.01485 0.03943 -0.00003 0.35719 36 A20 0.04517 0.04534 -0.00010 0.35886 37 A21 0.02152 -0.00976 -0.00023 0.35943 38 A22 -0.00085 0.02154 0.00013 0.36052 39 A23 0.00745 -0.01472 0.00205 0.40489 40 A24 -0.00691 -0.01842 0.00187 0.43496 41 A25 0.11169 0.09047 0.00169 0.44387 42 A26 -0.00338 0.04231 -0.00446 0.56622 43 A27 0.04353 -0.00565 0.000001000.00000 44 A28 -0.01259 -0.03432 0.000001000.00000 45 A29 -0.04039 -0.02676 0.000001000.00000 46 A30 -0.01903 0.00111 0.000001000.00000 47 D1 0.05416 0.03835 0.000001000.00000 48 D2 0.05399 0.06534 0.000001000.00000 49 D3 0.16361 0.07654 0.000001000.00000 50 D4 0.16344 0.10353 0.000001000.00000 51 D5 -0.00643 -0.06277 0.000001000.00000 52 D6 -0.00659 -0.03578 0.000001000.00000 53 D7 0.00134 0.00566 0.000001000.00000 54 D8 -0.00287 0.01490 0.000001000.00000 55 D9 0.01263 0.00593 0.000001000.00000 56 D10 -0.01263 0.00052 0.000001000.00000 57 D11 -0.01684 0.00976 0.000001000.00000 58 D12 -0.00134 0.00079 0.000001000.00000 59 D13 0.00405 -0.00975 0.000001000.00000 60 D14 -0.00016 -0.00051 0.000001000.00000 61 D15 0.01534 -0.00948 0.000001000.00000 62 D16 0.05855 0.05011 0.000001000.00000 63 D17 0.16873 0.13060 0.000001000.00000 64 D18 -0.00262 -0.00396 0.000001000.00000 65 D19 0.05579 0.02535 0.000001000.00000 66 D20 0.16597 0.10584 0.000001000.00000 67 D21 -0.00538 -0.02872 0.000001000.00000 68 D22 0.00045 0.00596 0.000001000.00000 69 D23 -0.00361 0.02166 0.000001000.00000 70 D24 0.01228 0.00127 0.000001000.00000 71 D25 -0.01114 0.00197 0.000001000.00000 72 D26 -0.01520 0.01768 0.000001000.00000 73 D27 0.00069 -0.00271 0.000001000.00000 74 D28 0.00445 -0.00945 0.000001000.00000 75 D29 0.00039 0.00625 0.000001000.00000 76 D30 0.01628 -0.01413 0.000001000.00000 77 D31 -0.05851 -0.05789 0.000001000.00000 78 D32 -0.05622 -0.01460 0.000001000.00000 79 D33 0.00373 0.02236 0.000001000.00000 80 D34 0.00602 0.06565 0.000001000.00000 81 D35 -0.16669 -0.12550 0.000001000.00000 82 D36 -0.16439 -0.08221 0.000001000.00000 83 D37 -0.05398 -0.03998 0.000001000.00000 84 D38 0.00868 0.05735 0.000001000.00000 85 D39 -0.16373 -0.08153 0.000001000.00000 86 D40 -0.05363 -0.08205 0.000001000.00000 87 D41 0.00904 0.01528 0.000001000.00000 88 D42 -0.16338 -0.12361 0.000001000.00000 RFO step: Lambda0=4.221349651D-05 Lambda=-4.40229500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01222571 RMS(Int)= 0.00013114 Iteration 2 RMS(Cart)= 0.00012313 RMS(Int)= 0.00004717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60650 -0.00037 0.00000 0.00379 0.00380 2.61030 R2 4.05396 0.00301 0.00000 -0.01074 -0.01073 4.04323 R3 2.02913 0.00012 0.00000 -0.00002 -0.00002 2.02911 R4 2.03045 -0.00007 0.00000 -0.00021 -0.00021 2.03025 R5 2.61348 0.00126 0.00000 -0.00012 -0.00014 2.61334 R6 2.03308 -0.00006 0.00000 0.00404 0.00404 2.03712 R7 4.01923 -0.00005 0.00000 0.00450 0.00450 4.02373 R8 2.02856 0.00008 0.00000 0.00052 0.00052 2.02908 R9 2.02996 0.00040 0.00000 0.00007 0.00007 2.03003 R10 2.61215 0.00110 0.00000 -0.00073 -0.00071 2.61144 R11 2.02974 0.00010 0.00000 0.00011 0.00011 2.02985 R12 2.03003 -0.00010 0.00000 -0.00065 -0.00065 2.02937 R13 2.60875 -0.00237 0.00000 -0.00052 -0.00053 2.60822 R14 2.03760 -0.00162 0.00000 -0.00273 -0.00273 2.03487 R15 2.02869 -0.00011 0.00000 0.00048 0.00048 2.02916 R16 2.02994 -0.00007 0.00000 -0.00035 -0.00035 2.02960 A1 1.80312 -0.00004 0.00000 0.00240 0.00236 1.80548 A2 2.09817 0.00034 0.00000 0.00610 0.00601 2.10418 A3 2.06288 0.00003 0.00000 0.00395 0.00392 2.06680 A4 1.77809 -0.00069 0.00000 -0.02389 -0.02383 1.75426 A5 1.58993 -0.00031 0.00000 0.00446 0.00444 1.59437 A6 1.99828 0.00017 0.00000 -0.00121 -0.00127 1.99702 A7 2.10041 0.00121 0.00000 0.00111 0.00108 2.10150 A8 2.07035 -0.00159 0.00000 -0.01137 -0.01136 2.05898 A9 2.05670 0.00022 0.00000 0.00668 0.00664 2.06334 A10 1.80743 -0.00018 0.00000 0.00255 0.00248 1.80990 A11 2.11348 -0.00143 0.00000 -0.01085 -0.01085 2.10263 A12 2.05659 0.00064 0.00000 0.01216 0.01215 2.06874 A13 1.74219 0.00170 0.00000 0.01198 0.01204 1.75423 A14 1.60675 -0.00049 0.00000 -0.01826 -0.01819 1.58856 A15 1.99659 0.00032 0.00000 0.00052 0.00058 1.99717 A16 1.79794 0.00087 0.00000 -0.00191 -0.00194 1.79600 A17 1.60544 -0.00062 0.00000 -0.00661 -0.00661 1.59882 A18 1.77012 -0.00008 0.00000 -0.00792 -0.00788 1.76224 A19 2.07637 0.00024 0.00000 0.00469 0.00467 2.08104 A20 2.08036 -0.00029 0.00000 0.00425 0.00421 2.08457 A21 2.00306 -0.00006 0.00000 -0.00060 -0.00068 2.00239 A22 2.13096 0.00141 0.00000 0.00103 0.00098 2.13194 A23 2.06716 -0.00287 0.00000 -0.01859 -0.01855 2.04860 A24 2.03677 0.00113 0.00000 0.01624 0.01624 2.05302 A25 1.78952 -0.00003 0.00000 0.00360 0.00356 1.79308 A26 1.59243 -0.00019 0.00000 0.01129 0.01137 1.60380 A27 1.73976 0.00149 0.00000 0.01395 0.01394 1.75370 A28 2.10441 -0.00105 0.00000 -0.01496 -0.01508 2.08933 A29 2.07694 0.00024 0.00000 0.00166 0.00153 2.07846 A30 2.00432 0.00021 0.00000 -0.00015 -0.00037 2.00395 D1 1.15094 -0.00071 0.00000 0.00129 0.00128 1.15222 D2 -1.63077 -0.00024 0.00000 0.01107 0.01104 -1.61974 D3 3.11428 -0.00145 0.00000 -0.02402 -0.02405 3.09023 D4 0.33257 -0.00098 0.00000 -0.01423 -0.01430 0.31827 D5 -0.56955 -0.00033 0.00000 -0.00662 -0.00660 -0.57616 D6 2.93192 0.00014 0.00000 0.00317 0.00315 2.93507 D7 -0.01713 -0.00029 0.00000 -0.01402 -0.01404 -0.03118 D8 -2.14181 0.00085 0.00000 -0.00219 -0.00216 -2.14397 D9 2.12616 0.00052 0.00000 -0.00576 -0.00578 2.12038 D10 -2.20449 -0.00034 0.00000 -0.01134 -0.01139 -2.21588 D11 1.95402 0.00080 0.00000 0.00049 0.00049 1.95451 D12 -0.06119 0.00046 0.00000 -0.00308 -0.00312 -0.06432 D13 2.06589 -0.00035 0.00000 -0.00829 -0.00832 2.05757 D14 -0.05879 0.00079 0.00000 0.00354 0.00356 -0.05522 D15 -2.07400 0.00045 0.00000 -0.00003 -0.00005 -2.07405 D16 -1.15362 0.00104 0.00000 0.01490 0.01491 -1.13871 D17 -3.08232 -0.00028 0.00000 0.00313 0.00319 -3.07913 D18 0.58713 0.00057 0.00000 -0.00110 -0.00110 0.58603 D19 1.63084 0.00020 0.00000 0.00156 0.00151 1.63235 D20 -0.29786 -0.00112 0.00000 -0.01021 -0.01021 -0.30807 D21 -2.91159 -0.00026 0.00000 -0.01444 -0.01450 -2.92610 D22 0.01684 0.00001 0.00000 -0.01681 -0.01682 0.00003 D23 2.11747 0.00023 0.00000 -0.01416 -0.01418 2.10329 D24 -2.14527 0.00001 0.00000 -0.01745 -0.01745 -2.16272 D25 2.20745 -0.00092 0.00000 -0.02271 -0.02268 2.18477 D26 -1.97510 -0.00070 0.00000 -0.02007 -0.02005 -1.99515 D27 0.04534 -0.00092 0.00000 -0.02335 -0.02332 0.02202 D28 -2.06522 -0.00048 0.00000 -0.02453 -0.02455 -2.08977 D29 0.03541 -0.00026 0.00000 -0.02188 -0.02192 0.01349 D30 2.05585 -0.00048 0.00000 -0.02517 -0.02519 2.03067 D31 1.13899 -0.00081 0.00000 0.00554 0.00553 1.14452 D32 -1.66276 0.00014 0.00000 0.00707 0.00702 -1.65573 D33 -0.60119 -0.00067 0.00000 0.01302 0.01304 -0.58815 D34 2.88025 0.00027 0.00000 0.01454 0.01454 2.89479 D35 3.08014 -0.00044 0.00000 -0.00358 -0.00360 3.07654 D36 0.27840 0.00050 0.00000 -0.00206 -0.00211 0.27629 D37 -1.13518 0.00150 0.00000 0.00762 0.00766 -1.12752 D38 0.59333 0.00091 0.00000 0.01872 0.01867 0.61200 D39 -3.03189 -0.00040 0.00000 -0.01246 -0.01241 -3.04429 D40 1.67212 -0.00017 0.00000 -0.00021 -0.00021 1.67191 D41 -2.88255 -0.00075 0.00000 0.01090 0.01080 -2.87175 D42 -0.22458 -0.00207 0.00000 -0.02028 -0.02028 -0.24486 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.041114 0.001800 NO RMS Displacement 0.012240 0.001200 NO Predicted change in Energy=-2.016247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207640 3.798038 1.449539 2 6 0 1.917046 2.472989 1.709974 3 6 0 1.996755 1.528006 0.703434 4 6 0 0.465049 2.109411 -0.656570 5 6 0 -0.073041 3.230761 -0.054302 6 6 0 0.650074 4.394909 0.109556 7 1 0 2.101262 4.541355 2.217079 8 1 0 1.311916 2.248317 2.573350 9 1 0 -0.941386 3.090659 0.566871 10 1 0 1.359678 4.690610 -0.640140 11 1 0 0.215612 5.205787 0.663839 12 1 0 2.959618 4.021884 0.715597 13 1 0 1.716207 0.508532 0.890219 14 1 0 2.745265 1.650574 -0.057300 15 1 0 1.176126 2.231526 -1.452345 16 1 0 -0.115904 1.207668 -0.707689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381313 0.000000 3 C 2.398789 1.382920 0.000000 4 C 3.213064 2.800181 2.129264 0.000000 5 C 2.790134 2.765381 2.785246 1.381916 0.000000 6 C 2.139584 2.803628 3.222634 2.417579 1.380212 7 H 1.073757 2.137576 3.373768 4.104803 3.406526 8 H 2.113506 1.077997 2.117649 3.341985 3.128555 9 H 3.346021 3.139878 3.330646 2.106588 1.076805 10 H 2.425383 3.278954 3.494728 2.731889 2.127685 11 H 2.562666 3.384887 4.086577 3.375388 2.121267 12 H 1.074359 2.115376 2.673327 3.429762 3.227327 13 H 3.372713 2.138089 1.073743 2.553579 3.391763 14 H 2.677911 2.117917 1.074247 2.401883 3.231075 15 H 3.455273 3.256920 2.411588 1.074151 2.124479 16 H 4.094204 3.402795 2.560706 1.073899 2.126419 6 7 8 9 10 6 C 0.000000 7 H 2.563015 0.000000 8 H 3.334092 2.451126 0.000000 9 H 2.107831 3.753054 3.132550 0.000000 10 H 1.073787 2.955660 4.036532 3.051493 0.000000 11 H 1.074016 2.531739 3.687105 2.412844 1.809600 12 H 2.416697 1.805844 3.051509 4.013369 2.201142 13 H 4.104875 4.262920 2.454228 3.719507 4.467537 14 H 3.456739 3.734188 3.054850 4.006848 3.391368 15 H 2.719649 4.433493 4.028019 3.049459 2.596240 16 H 3.378331 4.958181 3.726505 2.419003 3.783224 11 12 13 14 15 11 H 0.000000 12 H 2.988959 0.000000 13 H 4.936318 3.730979 0.000000 14 H 4.422525 2.503284 1.805827 0.000000 15 H 3.774527 3.329594 2.957702 2.178497 0.000000 16 H 4.239805 4.405041 2.529571 2.967399 1.808905 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 -1.057739 1.206002 0.189705 2 6 0 -1.386717 0.013859 -0.425595 3 6 0 -1.075372 -1.192672 0.174251 4 6 0 1.053738 -1.215861 0.185125 5 6 0 1.378503 -0.013157 -0.412973 6 6 0 1.081762 1.201516 0.171408 7 1 0 -1.255822 2.143424 -0.295020 8 1 0 -1.558674 0.024708 -1.489734 9 1 0 1.573454 -0.023483 -1.471933 10 1 0 1.126549 1.303342 1.239417 11 1 0 1.274331 2.105229 -0.376067 12 1 0 -1.073792 1.248866 1.263089 13 1 0 -1.278771 -2.119301 -0.328651 14 1 0 -1.100604 -1.254219 1.246436 15 1 0 1.077537 -1.292381 1.256284 16 1 0 1.250747 -2.134314 -0.335346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399632 3.7789691 2.3936391 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 229.1155673922 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= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000135 -0.000598 0.007580 Ang= -0.87 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) = -231.602514727 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.000827879 -0.000003179 0.001076129 2 6 0.001947649 0.000928538 -0.000297048 3 6 -0.001440218 -0.000980616 -0.000860378 4 6 0.000168984 -0.000243775 0.001566292 5 6 -0.002491083 0.001507311 -0.004885811 6 6 -0.001876536 -0.000453112 0.002244576 7 1 -0.000649539 -0.000793765 0.000699716 8 1 0.001065292 -0.000045204 -0.001323152 9 1 0.001548224 -0.000278125 0.001341942 10 1 0.000608216 -0.001005643 0.000105949 11 1 -0.000196547 0.000806315 -0.001210226 12 1 0.000179343 0.000028515 0.000142105 13 1 0.000052404 0.000170251 0.001346586 14 1 0.000721824 -0.000215806 0.000740746 15 1 -0.000259994 0.000492823 -0.000139001 16 1 -0.000205898 0.000085471 -0.000548425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885811 RMS 0.001207295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867833 RMS 0.000583793 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18067 0.00142 0.01095 0.01567 0.01695 Eigenvalues --- 0.01799 0.02739 0.03371 0.03922 0.04316 Eigenvalues --- 0.04823 0.05395 0.05625 0.05845 0.06049 Eigenvalues --- 0.06637 0.06893 0.07345 0.07628 0.07690 Eigenvalues --- 0.08460 0.09294 0.11749 0.12271 0.15556 Eigenvalues --- 0.18203 0.19123 0.28977 0.31152 0.32845 Eigenvalues --- 0.34903 0.35059 0.35238 0.35523 0.35719 Eigenvalues --- 0.35887 0.35944 0.36053 0.40415 0.42873 Eigenvalues --- 0.44228 0.537601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58008 -0.53884 -0.23509 -0.23112 0.20601 R1 D35 D42 D17 D4 1 0.20086 -0.12930 -0.12648 0.12259 0.10974 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05266 0.20086 -0.00041 -0.18067 2 R2 -0.58388 -0.53884 -0.00036 0.00142 3 R3 0.00401 -0.00310 0.00094 0.01095 4 R4 0.00293 -0.00107 0.00016 0.01567 5 R5 -0.05309 -0.23112 -0.00009 0.01695 6 R6 -0.00006 -0.00182 -0.00027 0.01799 7 R7 0.58102 0.58008 0.00022 0.02739 8 R8 -0.00418 0.00057 -0.00020 0.03371 9 R9 -0.00309 0.00180 -0.00001 0.03922 10 R10 -0.05367 -0.23509 -0.00006 0.04316 11 R11 -0.00309 0.00130 -0.00018 0.04823 12 R12 -0.00418 0.00124 -0.00019 0.05395 13 R13 0.05345 0.20601 0.00013 0.05625 14 R14 -0.00007 -0.00230 0.00008 0.05845 15 R15 0.00292 -0.00236 -0.00014 0.06049 16 R16 0.00401 -0.00227 -0.00020 0.06637 17 A1 0.11023 0.08664 0.00013 0.06893 18 A2 -0.04401 -0.01908 0.00007 0.07345 19 A3 -0.01390 -0.04954 0.00019 0.07628 20 A4 0.04117 -0.00909 -0.00009 0.07690 21 A5 0.00057 0.05969 -0.00026 0.08460 22 A6 -0.02055 -0.00104 -0.00019 0.09294 23 A7 0.00090 0.02352 -0.00020 0.11749 24 A8 -0.00771 -0.00424 -0.00009 0.12271 25 A9 0.00654 -0.02626 0.00021 0.15556 26 A10 -0.10840 -0.09498 0.00064 0.18203 27 A11 0.04350 0.04102 -0.00070 0.19123 28 A12 0.01445 0.03036 -0.00016 0.28977 29 A13 -0.04131 -0.02198 0.00124 0.31152 30 A14 -0.00241 -0.01061 0.00083 0.32845 31 A15 0.02034 -0.00659 -0.00002 0.34903 32 A16 -0.10936 -0.09050 -0.00010 0.35059 33 A17 -0.00053 -0.02992 0.00003 0.35238 34 A18 -0.04340 -0.01942 -0.00004 0.35523 35 A19 0.01386 0.03879 -0.00003 0.35719 36 A20 0.04410 0.04166 0.00004 0.35887 37 A21 0.02068 -0.00993 0.00007 0.35944 38 A22 -0.00134 0.02303 -0.00006 0.36053 39 A23 0.00764 -0.00979 0.00050 0.40415 40 A24 -0.00655 -0.02647 0.00242 0.42873 41 A25 0.11120 0.08967 0.00093 0.44228 42 A26 -0.00172 0.03960 -0.00425 0.53760 43 A27 0.04356 -0.00085 0.000001000.00000 44 A28 -0.01443 -0.02984 0.000001000.00000 45 A29 -0.04239 -0.03454 0.000001000.00000 46 A30 -0.02046 0.00032 0.000001000.00000 47 D1 0.05429 0.04103 0.000001000.00000 48 D2 0.05375 0.06761 0.000001000.00000 49 D3 0.16469 0.08316 0.000001000.00000 50 D4 0.16415 0.10974 0.000001000.00000 51 D5 -0.00641 -0.06411 0.000001000.00000 52 D6 -0.00695 -0.03753 0.000001000.00000 53 D7 0.00011 0.00335 0.000001000.00000 54 D8 -0.00381 0.00749 0.000001000.00000 55 D9 0.01207 -0.00149 0.000001000.00000 56 D10 -0.01243 -0.00605 0.000001000.00000 57 D11 -0.01635 -0.00191 0.000001000.00000 58 D12 -0.00047 -0.01089 0.000001000.00000 59 D13 0.00382 -0.01685 0.000001000.00000 60 D14 -0.00010 -0.01271 0.000001000.00000 61 D15 0.01577 -0.02168 0.000001000.00000 62 D16 0.05820 0.04609 0.000001000.00000 63 D17 0.16757 0.12259 0.000001000.00000 64 D18 -0.00361 -0.01229 0.000001000.00000 65 D19 0.05579 0.02404 0.000001000.00000 66 D20 0.16515 0.10054 0.000001000.00000 67 D21 -0.00603 -0.03434 0.000001000.00000 68 D22 0.00122 0.01028 0.000001000.00000 69 D23 -0.00284 0.02698 0.000001000.00000 70 D24 0.01288 0.00756 0.000001000.00000 71 D25 -0.01171 0.00825 0.000001000.00000 72 D26 -0.01577 0.02496 0.000001000.00000 73 D27 -0.00005 0.00554 0.000001000.00000 74 D28 0.00418 -0.00309 0.000001000.00000 75 D29 0.00012 0.01362 0.000001000.00000 76 D30 0.01585 -0.00581 0.000001000.00000 77 D31 -0.05762 -0.06194 0.000001000.00000 78 D32 -0.05559 -0.01249 0.000001000.00000 79 D33 0.00464 0.01585 0.000001000.00000 80 D34 0.00667 0.06530 0.000001000.00000 81 D35 -0.16650 -0.12930 0.000001000.00000 82 D36 -0.16448 -0.07984 0.000001000.00000 83 D37 -0.05444 -0.03597 0.000001000.00000 84 D38 0.00743 0.05704 0.000001000.00000 85 D39 -0.16398 -0.08002 0.000001000.00000 86 D40 -0.05384 -0.08242 0.000001000.00000 87 D41 0.00803 0.01059 0.000001000.00000 88 D42 -0.16338 -0.12648 0.000001000.00000 RFO step: Lambda0=9.165415463D-07 Lambda=-2.32625638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02641977 RMS(Int)= 0.00038900 Iteration 2 RMS(Cart)= 0.00045881 RMS(Int)= 0.00007974 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 -0.00094 0.00000 -0.00056 -0.00057 2.60973 R2 4.04323 0.00187 0.00000 -0.00629 -0.00627 4.03696 R3 2.02911 0.00002 0.00000 0.00009 0.00009 2.02919 R4 2.03025 0.00003 0.00000 0.00017 0.00017 2.03041 R5 2.61334 -0.00027 0.00000 -0.00080 -0.00083 2.61251 R6 2.03712 -0.00165 0.00000 -0.00154 -0.00154 2.03558 R7 4.02373 0.00131 0.00000 0.00287 0.00285 4.02658 R8 2.02908 0.00006 0.00000 0.00048 0.00048 2.02956 R9 2.03003 -0.00005 0.00000 -0.00094 -0.00094 2.02909 R10 2.61144 -0.00013 0.00000 0.00023 0.00025 2.61169 R11 2.02985 -0.00001 0.00000 0.00054 0.00054 2.03040 R12 2.02937 0.00007 0.00000 -0.00018 -0.00018 2.02920 R13 2.60822 -0.00043 0.00000 0.00258 0.00259 2.61081 R14 2.03487 -0.00044 0.00000 -0.00064 -0.00064 2.03422 R15 2.02916 0.00005 0.00000 0.00046 0.00046 2.02963 R16 2.02960 0.00006 0.00000 0.00020 0.00020 2.02980 A1 1.80548 -0.00026 0.00000 -0.00429 -0.00444 1.80104 A2 2.10418 -0.00030 0.00000 -0.01173 -0.01176 2.09242 A3 2.06680 -0.00015 0.00000 0.00224 0.00225 2.06905 A4 1.75426 0.00048 0.00000 0.00014 0.00021 1.75448 A5 1.59437 0.00003 0.00000 0.01636 0.01630 1.61067 A6 1.99702 0.00034 0.00000 0.00456 0.00451 2.00152 A7 2.10150 0.00148 0.00000 0.01272 0.01260 2.11409 A8 2.05898 -0.00043 0.00000 -0.00773 -0.00768 2.05130 A9 2.06334 -0.00109 0.00000 -0.00941 -0.00941 2.05393 A10 1.80990 -0.00014 0.00000 -0.00200 -0.00238 1.80753 A11 2.10263 -0.00051 0.00000 -0.01506 -0.01499 2.08764 A12 2.06874 -0.00038 0.00000 0.01004 0.01007 2.07881 A13 1.75423 0.00086 0.00000 0.01015 0.01027 1.76450 A14 1.58856 0.00047 0.00000 -0.00092 -0.00077 1.58779 A15 1.99717 0.00033 0.00000 0.00226 0.00222 1.99939 A16 1.79600 0.00038 0.00000 0.00467 0.00435 1.80035 A17 1.59882 -0.00014 0.00000 0.00059 0.00073 1.59956 A18 1.76224 0.00042 0.00000 0.00008 0.00013 1.76237 A19 2.08104 -0.00006 0.00000 -0.01521 -0.01519 2.06585 A20 2.08457 -0.00033 0.00000 0.01049 0.01053 2.09510 A21 2.00239 0.00006 0.00000 0.00133 0.00131 2.00369 A22 2.13194 0.00071 0.00000 -0.01103 -0.01119 2.12076 A23 2.04860 -0.00014 0.00000 0.00884 0.00883 2.05744 A24 2.05302 -0.00089 0.00000 -0.00159 -0.00154 2.05148 A25 1.79308 0.00037 0.00000 0.00994 0.00982 1.80289 A26 1.60380 -0.00086 0.00000 -0.00775 -0.00776 1.59604 A27 1.75370 0.00080 0.00000 -0.00329 -0.00326 1.75044 A28 2.08933 -0.00011 0.00000 -0.00435 -0.00433 2.08500 A29 2.07846 -0.00012 0.00000 0.00812 0.00814 2.08661 A30 2.00395 0.00006 0.00000 -0.00402 -0.00404 1.99990 D1 1.15222 -0.00053 0.00000 0.01021 0.01001 1.16223 D2 -1.61974 -0.00019 0.00000 0.02551 0.02538 -1.59436 D3 3.09023 -0.00025 0.00000 0.00160 0.00153 3.09176 D4 0.31827 0.00009 0.00000 0.01690 0.01690 0.33517 D5 -0.57616 -0.00037 0.00000 -0.00738 -0.00744 -0.58360 D6 2.93507 -0.00002 0.00000 0.00792 0.00794 2.94300 D7 -0.03118 0.00016 0.00000 -0.02600 -0.02604 -0.05722 D8 -2.14397 0.00045 0.00000 -0.02102 -0.02099 -2.16497 D9 2.12038 0.00048 0.00000 -0.01477 -0.01478 2.10560 D10 -2.21588 0.00039 0.00000 -0.01144 -0.01147 -2.22735 D11 1.95451 0.00068 0.00000 -0.00645 -0.00643 1.94809 D12 -0.06432 0.00070 0.00000 -0.00021 -0.00021 -0.06453 D13 2.05757 -0.00003 0.00000 -0.01966 -0.01971 2.03786 D14 -0.05522 0.00026 0.00000 -0.01467 -0.01467 -0.06989 D15 -2.07405 0.00029 0.00000 -0.00843 -0.00845 -2.08250 D16 -1.13871 0.00050 0.00000 0.02709 0.02710 -1.11161 D17 -3.07913 -0.00023 0.00000 0.02314 0.02321 -3.05592 D18 0.58603 0.00085 0.00000 0.02815 0.02811 0.61414 D19 1.63235 0.00030 0.00000 0.01212 0.01207 1.64442 D20 -0.30807 -0.00044 0.00000 0.00816 0.00818 -0.29989 D21 -2.92610 0.00064 0.00000 0.01318 0.01308 -2.91301 D22 0.00003 -0.00029 0.00000 -0.05008 -0.05005 -0.05003 D23 2.10329 -0.00033 0.00000 -0.06493 -0.06491 2.03838 D24 -2.16272 -0.00025 0.00000 -0.06342 -0.06339 -2.22611 D25 2.18477 -0.00054 0.00000 -0.06314 -0.06316 2.12161 D26 -1.99515 -0.00058 0.00000 -0.07800 -0.07802 -2.07318 D27 0.02202 -0.00050 0.00000 -0.07649 -0.07650 -0.05448 D28 -2.08977 -0.00002 0.00000 -0.05994 -0.05994 -2.14971 D29 0.01349 -0.00005 0.00000 -0.07480 -0.07480 -0.06131 D30 2.03067 0.00003 0.00000 -0.07329 -0.07328 1.95739 D31 1.14452 -0.00102 0.00000 0.01561 0.01556 1.16007 D32 -1.65573 0.00024 0.00000 0.02833 0.02836 -1.62738 D33 -0.58815 -0.00107 0.00000 0.01700 0.01702 -0.57113 D34 2.89479 0.00019 0.00000 0.02972 0.02982 2.92461 D35 3.07654 -0.00039 0.00000 0.02373 0.02367 3.10022 D36 0.27629 0.00087 0.00000 0.03645 0.03647 0.31277 D37 -1.12752 0.00106 0.00000 0.01973 0.01987 -1.10765 D38 0.61200 0.00022 0.00000 0.01518 0.01518 0.62718 D39 -3.04429 -0.00012 0.00000 0.01351 0.01352 -3.03077 D40 1.67191 -0.00006 0.00000 0.00891 0.00904 1.68095 D41 -2.87175 -0.00090 0.00000 0.00435 0.00436 -2.86739 D42 -0.24486 -0.00124 0.00000 0.00269 0.00270 -0.24216 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.099740 0.001800 NO RMS Displacement 0.026394 0.001200 NO Predicted change in Energy=-1.230357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.217608 3.802761 1.430475 2 6 0 1.926317 2.480541 1.702643 3 6 0 1.987832 1.516873 0.713291 4 6 0 0.476765 2.117302 -0.663794 5 6 0 -0.082877 3.223970 -0.053760 6 6 0 0.634571 4.391451 0.122393 7 1 0 2.119121 4.542285 2.202783 8 1 0 1.317795 2.272432 2.566770 9 1 0 -0.947030 3.071901 0.569851 10 1 0 1.335187 4.699712 -0.631037 11 1 0 0.205814 5.196247 0.690031 12 1 0 2.966913 4.022045 0.692307 13 1 0 1.680449 0.511322 0.932038 14 1 0 2.740077 1.597794 -0.048622 15 1 0 1.202999 2.274855 -1.439797 16 1 0 -0.089624 1.209536 -0.754462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381011 0.000000 3 C 2.406748 1.382483 0.000000 4 C 3.202697 2.798780 2.130775 0.000000 5 C 2.798246 2.770289 2.791126 1.382047 0.000000 6 C 2.136268 2.795957 3.231667 2.411379 1.381584 7 H 1.073804 2.130282 3.374750 4.098187 3.417416 8 H 2.107780 1.077183 2.110735 3.341846 3.120013 9 H 3.360024 3.144686 3.324470 2.111949 1.076464 10 H 2.415165 3.274174 3.516195 2.721544 2.126492 11 H 2.556829 3.370545 4.088266 3.374338 2.127543 12 H 1.074447 2.116566 2.689781 3.415830 3.239561 13 H 3.372025 2.128875 1.073996 2.564119 3.382244 14 H 2.706028 2.123295 1.073747 2.402272 3.257844 15 H 3.406228 3.231165 2.413770 1.074439 2.115513 16 H 4.101474 3.422987 2.562143 1.073805 2.132833 6 7 8 9 10 6 C 0.000000 7 H 2.560207 0.000000 8 H 3.306360 2.434511 0.000000 9 H 2.107818 3.772238 3.123502 0.000000 10 H 1.074031 2.944464 4.014718 3.049658 0.000000 11 H 1.074123 2.525238 3.647923 2.419987 1.807554 12 H 2.429214 1.808574 3.048663 4.029481 2.207488 13 H 4.099364 4.249222 2.430097 3.686650 4.483862 14 H 3.502417 3.758250 3.052589 4.018739 3.454681 15 H 2.691380 4.387357 4.008211 3.049030 2.559589 16 H 3.379041 4.973034 3.760473 2.440769 3.771823 11 12 13 14 15 11 H 0.000000 12 H 3.000404 0.000000 13 H 4.917482 3.746683 0.000000 14 H 4.462843 2.545079 1.806911 0.000000 15 H 3.750343 3.272603 2.993928 2.180915 0.000000 16 H 4.250612 4.398382 2.542625 2.942136 1.809824 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 -1.031783 1.224395 0.205181 2 6 0 -1.385057 0.044631 -0.419756 3 6 0 -1.101213 -1.180803 0.153832 4 6 0 1.028449 -1.227688 0.204233 5 6 0 1.383794 -0.044510 -0.415343 6 6 0 1.103486 1.182029 0.155448 7 1 0 -1.220646 2.163908 -0.279278 8 1 0 -1.544884 0.073724 -1.484619 9 1 0 1.575359 -0.068563 -1.474352 10 1 0 1.157660 1.292930 1.222364 11 1 0 1.300452 2.081329 -0.397910 12 1 0 -1.048886 1.261848 1.278839 13 1 0 -1.315089 -2.082863 -0.388398 14 1 0 -1.146951 -1.280704 1.221943 15 1 0 1.033170 -1.263023 1.278081 16 1 0 1.223758 -2.166907 -0.278240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5401878 3.7770206 2.3925703 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 229.0954440038 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000033 0.001070 0.009270 Ang= 1.07 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=4724533. 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) = -231.602564911 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000813448 -0.000499364 0.001718784 2 6 0.000586494 0.000488321 -0.000902812 3 6 -0.001236092 -0.001079218 0.000026878 4 6 -0.000540624 0.001060845 0.000508143 5 6 -0.001086954 0.001334658 -0.002877335 6 6 0.000175748 0.000133120 0.002018158 7 1 -0.000339235 0.000025523 0.000063080 8 1 0.000909423 -0.000189491 -0.000354895 9 1 0.000923955 -0.000837163 0.000642257 10 1 0.000432263 -0.000915562 0.000032301 11 1 -0.001023517 0.000332480 -0.001394732 12 1 -0.000177055 0.000332026 -0.000127271 13 1 0.000311774 -0.000093841 0.000287831 14 1 0.000746149 0.000253349 0.000461824 15 1 -0.000318390 -0.000456177 -0.000389898 16 1 -0.000177386 0.000110493 0.000287688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877335 RMS 0.000841247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421101 RMS 0.000429800 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18063 0.00310 0.00905 0.01565 0.01702 Eigenvalues --- 0.01828 0.02804 0.03392 0.03965 0.04308 Eigenvalues --- 0.04842 0.05390 0.05621 0.05843 0.06078 Eigenvalues --- 0.06631 0.06899 0.07349 0.07606 0.07691 Eigenvalues --- 0.08461 0.09289 0.11703 0.12326 0.15517 Eigenvalues --- 0.18159 0.19062 0.28968 0.31006 0.32805 Eigenvalues --- 0.34903 0.35059 0.35238 0.35523 0.35719 Eigenvalues --- 0.35887 0.35944 0.36054 0.40429 0.42567 Eigenvalues --- 0.44196 0.529131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58115 -0.53831 -0.23489 -0.23138 0.20514 R1 D35 D42 D17 D4 1 0.20149 -0.12966 -0.12725 0.12129 0.10775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05272 0.20149 0.00017 -0.18063 2 R2 -0.58395 -0.53831 0.00073 0.00310 3 R3 0.00401 -0.00310 0.00053 0.00905 4 R4 0.00293 -0.00108 0.00012 0.01565 5 R5 -0.05358 -0.23138 -0.00017 0.01702 6 R6 -0.00006 -0.00227 0.00010 0.01828 7 R7 0.58130 0.58115 0.00086 0.02804 8 R8 -0.00417 0.00060 0.00031 0.03392 9 R9 -0.00309 0.00181 -0.00046 0.03965 10 R10 -0.05309 -0.23489 0.00003 0.04308 11 R11 -0.00309 0.00128 -0.00043 0.04842 12 R12 -0.00417 0.00123 -0.00012 0.05390 13 R13 0.05335 0.20514 -0.00009 0.05621 14 R14 -0.00006 -0.00244 0.00010 0.05843 15 R15 0.00293 -0.00236 0.00059 0.06078 16 R16 0.00401 -0.00228 0.00017 0.06631 17 A1 0.11072 0.08749 0.00023 0.06899 18 A2 -0.04475 -0.01957 0.00007 0.07349 19 A3 -0.01435 -0.04973 -0.00002 0.07606 20 A4 0.04281 -0.00916 0.00004 0.07691 21 A5 -0.00030 0.05817 -0.00006 0.08461 22 A6 -0.02129 -0.00142 -0.00036 0.09289 23 A7 0.00316 0.02542 0.00031 0.11703 24 A8 -0.00854 -0.00586 0.00034 0.12326 25 A9 0.00513 -0.02630 -0.00058 0.15517 26 A10 -0.10882 -0.09431 0.00010 0.18159 27 A11 0.04351 0.04112 -0.00038 0.19062 28 A12 0.01517 0.03009 -0.00056 0.28968 29 A13 -0.04241 -0.02226 0.00127 0.31006 30 A14 -0.00155 -0.01011 0.00056 0.32805 31 A15 0.02061 -0.00624 0.00005 0.34903 32 A16 -0.10905 -0.09078 0.00004 0.35059 33 A17 -0.00157 -0.03100 -0.00012 0.35238 34 A18 -0.04279 -0.01914 -0.00005 0.35523 35 A19 0.01352 0.03953 0.00006 0.35719 36 A20 0.04529 0.04201 -0.00008 0.35887 37 A21 0.02104 -0.00961 0.00004 0.35944 38 A22 -0.00361 0.02189 0.00005 0.36054 39 A23 0.00873 -0.01118 0.00091 0.40429 40 A24 -0.00538 -0.02489 0.00138 0.42567 41 A25 0.11060 0.08847 0.00098 0.44196 42 A26 -0.00086 0.04127 -0.00262 0.52913 43 A27 0.04256 -0.00065 0.000001000.00000 44 A28 -0.01507 -0.03068 0.000001000.00000 45 A29 -0.04193 -0.03396 0.000001000.00000 46 A30 -0.02027 0.00024 0.000001000.00000 47 D1 0.05378 0.04140 0.000001000.00000 48 D2 0.05348 0.06687 0.000001000.00000 49 D3 0.16388 0.08227 0.000001000.00000 50 D4 0.16358 0.10775 0.000001000.00000 51 D5 -0.00683 -0.06296 0.000001000.00000 52 D6 -0.00713 -0.03748 0.000001000.00000 53 D7 -0.00222 -0.00145 0.000001000.00000 54 D8 -0.00509 0.00348 0.000001000.00000 55 D9 0.01098 -0.00547 0.000001000.00000 56 D10 -0.01336 -0.00991 0.000001000.00000 57 D11 -0.01623 -0.00498 0.000001000.00000 58 D12 -0.00017 -0.01394 0.000001000.00000 59 D13 0.00284 -0.02034 0.000001000.00000 60 D14 -0.00003 -0.01541 0.000001000.00000 61 D15 0.01604 -0.02436 0.000001000.00000 62 D16 0.05843 0.04685 0.000001000.00000 63 D17 0.16708 0.12129 0.000001000.00000 64 D18 -0.00382 -0.01192 0.000001000.00000 65 D19 0.05584 0.02570 0.000001000.00000 66 D20 0.16449 0.10014 0.000001000.00000 67 D21 -0.00641 -0.03308 0.000001000.00000 68 D22 0.00221 0.00929 0.000001000.00000 69 D23 -0.00229 0.02649 0.000001000.00000 70 D24 0.01359 0.00713 0.000001000.00000 71 D25 -0.01170 0.00719 0.000001000.00000 72 D26 -0.01620 0.02439 0.000001000.00000 73 D27 -0.00032 0.00503 0.000001000.00000 74 D28 0.00435 -0.00396 0.000001000.00000 75 D29 -0.00015 0.01324 0.000001000.00000 76 D30 0.01573 -0.00612 0.000001000.00000 77 D31 -0.05681 -0.06118 0.000001000.00000 78 D32 -0.05502 -0.01063 0.000001000.00000 79 D33 0.00442 0.01572 0.000001000.00000 80 D34 0.00622 0.06627 0.000001000.00000 81 D35 -0.16625 -0.12966 0.000001000.00000 82 D36 -0.16445 -0.07911 0.000001000.00000 83 D37 -0.05481 -0.03479 0.000001000.00000 84 D38 0.00679 0.05847 0.000001000.00000 85 D39 -0.16464 -0.07949 0.000001000.00000 86 D40 -0.05387 -0.08256 0.000001000.00000 87 D41 0.00774 0.01070 0.000001000.00000 88 D42 -0.16370 -0.12725 0.000001000.00000 RFO step: Lambda0=1.579041365D-07 Lambda=-2.71840621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02773766 RMS(Int)= 0.00034086 Iteration 2 RMS(Cart)= 0.00043419 RMS(Int)= 0.00009222 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 -0.00018 0.00000 0.00094 0.00093 2.61067 R2 4.03696 0.00116 0.00000 0.00442 0.00440 4.04136 R3 2.02919 0.00009 0.00000 0.00058 0.00058 2.02978 R4 2.03041 0.00003 0.00000 -0.00043 -0.00043 2.02999 R5 2.61251 0.00006 0.00000 -0.00023 -0.00023 2.61229 R6 2.03558 -0.00076 0.00000 -0.00082 -0.00082 2.03477 R7 4.02658 0.00097 0.00000 0.00076 0.00078 4.02736 R8 2.02956 0.00006 0.00000 -0.00017 -0.00017 2.02939 R9 2.02909 0.00021 0.00000 0.00073 0.00073 2.02982 R10 2.61169 -0.00071 0.00000 -0.00113 -0.00112 2.61057 R11 2.03040 0.00000 0.00000 -0.00046 -0.00046 2.02993 R12 2.02920 -0.00002 0.00000 -0.00010 -0.00010 2.02909 R13 2.61081 -0.00020 0.00000 -0.00037 -0.00037 2.61044 R14 2.03422 -0.00025 0.00000 0.00126 0.00126 2.03548 R15 2.02963 0.00000 0.00000 0.00024 0.00024 2.02986 R16 2.02980 -0.00008 0.00000 -0.00053 -0.00053 2.02927 A1 1.80104 -0.00024 0.00000 0.00176 0.00140 1.80243 A2 2.09242 0.00015 0.00000 -0.00445 -0.00441 2.08801 A3 2.06905 0.00006 0.00000 0.01231 0.01233 2.08138 A4 1.75448 0.00021 0.00000 0.00462 0.00480 1.75928 A5 1.61067 -0.00038 0.00000 -0.01499 -0.01486 1.59582 A6 2.00152 -0.00001 0.00000 -0.00360 -0.00363 1.99789 A7 2.11409 0.00111 0.00000 0.00530 0.00515 2.11924 A8 2.05130 -0.00036 0.00000 -0.00311 -0.00306 2.04824 A9 2.05393 -0.00072 0.00000 -0.00151 -0.00144 2.05248 A10 1.80753 -0.00025 0.00000 -0.00110 -0.00135 1.80618 A11 2.08764 -0.00012 0.00000 0.00364 0.00365 2.09129 A12 2.07881 -0.00031 0.00000 -0.00219 -0.00217 2.07664 A13 1.76450 0.00058 0.00000 -0.00983 -0.00967 1.75483 A14 1.58779 0.00034 0.00000 0.00867 0.00870 1.59650 A15 1.99939 0.00012 0.00000 -0.00028 -0.00027 1.99912 A16 1.80035 0.00032 0.00000 0.00184 0.00159 1.80194 A17 1.59956 -0.00015 0.00000 -0.00600 -0.00597 1.59359 A18 1.76237 0.00010 0.00000 0.00045 0.00060 1.76297 A19 2.06585 0.00021 0.00000 0.00381 0.00382 2.06967 A20 2.09510 -0.00029 0.00000 -0.00010 -0.00006 2.09504 A21 2.00369 -0.00006 0.00000 -0.00199 -0.00201 2.00168 A22 2.12076 0.00069 0.00000 -0.00281 -0.00299 2.11777 A23 2.05744 -0.00075 0.00000 0.00020 0.00027 2.05771 A24 2.05148 -0.00011 0.00000 0.00493 0.00499 2.05647 A25 1.80289 0.00022 0.00000 -0.00216 -0.00253 1.80036 A26 1.59604 -0.00051 0.00000 0.00573 0.00583 1.60187 A27 1.75044 0.00110 0.00000 0.00967 0.00983 1.76027 A28 2.08500 -0.00014 0.00000 -0.01141 -0.01140 2.07360 A29 2.08661 -0.00051 0.00000 0.00132 0.00136 2.08797 A30 1.99990 0.00026 0.00000 0.00362 0.00352 2.00342 D1 1.16223 -0.00051 0.00000 -0.02553 -0.02562 1.13660 D2 -1.59436 -0.00043 0.00000 -0.02709 -0.02710 -1.62146 D3 3.09176 -0.00035 0.00000 -0.02062 -0.02073 3.07102 D4 0.33517 -0.00026 0.00000 -0.02218 -0.02222 0.31295 D5 -0.58360 0.00006 0.00000 -0.01291 -0.01289 -0.59648 D6 2.94300 0.00014 0.00000 -0.01447 -0.01437 2.92864 D7 -0.05722 0.00020 0.00000 0.04848 0.04847 -0.00874 D8 -2.16497 0.00045 0.00000 0.05907 0.05909 -2.10587 D9 2.10560 0.00017 0.00000 0.05305 0.05303 2.15863 D10 -2.22735 0.00004 0.00000 0.05079 0.05079 -2.17656 D11 1.94809 0.00029 0.00000 0.06138 0.06141 2.00949 D12 -0.06453 0.00001 0.00000 0.05536 0.05534 -0.00919 D13 2.03786 0.00010 0.00000 0.05724 0.05723 2.09510 D14 -0.06989 0.00035 0.00000 0.06783 0.06786 -0.00203 D15 -2.08250 0.00007 0.00000 0.06181 0.06179 -2.02072 D16 -1.11161 0.00037 0.00000 -0.01551 -0.01538 -1.12699 D17 -3.05592 -0.00012 0.00000 -0.00423 -0.00412 -3.06004 D18 0.61414 0.00052 0.00000 -0.00658 -0.00655 0.60759 D19 1.64442 0.00036 0.00000 -0.01428 -0.01423 1.63019 D20 -0.29989 -0.00012 0.00000 -0.00300 -0.00297 -0.30286 D21 -2.91301 0.00051 0.00000 -0.00535 -0.00540 -2.91842 D22 -0.05003 -0.00011 0.00000 0.03563 0.03563 -0.01439 D23 2.03838 0.00013 0.00000 0.03818 0.03817 2.07654 D24 -2.22611 0.00004 0.00000 0.03482 0.03481 -2.19130 D25 2.12161 -0.00010 0.00000 0.03500 0.03504 2.15664 D26 -2.07318 0.00014 0.00000 0.03756 0.03757 -2.03561 D27 -0.05448 0.00005 0.00000 0.03420 0.03422 -0.02026 D28 -2.14971 0.00016 0.00000 0.03558 0.03559 -2.11412 D29 -0.06131 0.00040 0.00000 0.03813 0.03812 -0.02319 D30 1.95739 0.00031 0.00000 0.03477 0.03477 1.99216 D31 1.16007 -0.00063 0.00000 -0.01258 -0.01271 1.14737 D32 -1.62738 -0.00005 0.00000 -0.02100 -0.02105 -1.64843 D33 -0.57113 -0.00070 0.00000 -0.00779 -0.00782 -0.57895 D34 2.92461 -0.00013 0.00000 -0.01622 -0.01616 2.90844 D35 3.10022 -0.00041 0.00000 -0.01075 -0.01086 3.08936 D36 0.31277 0.00016 0.00000 -0.01918 -0.01920 0.29356 D37 -1.10765 0.00055 0.00000 -0.02745 -0.02737 -1.13503 D38 0.62718 0.00004 0.00000 -0.02571 -0.02573 0.60145 D39 -3.03077 -0.00072 0.00000 -0.03854 -0.03844 -3.06921 D40 1.68095 -0.00014 0.00000 -0.01996 -0.01995 1.66101 D41 -2.86739 -0.00066 0.00000 -0.01822 -0.01831 -2.88570 D42 -0.24216 -0.00142 0.00000 -0.03105 -0.03101 -0.27318 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.087846 0.001800 NO RMS Displacement 0.027740 0.001200 NO Predicted change in Energy=-1.437742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209114 3.803764 1.451317 2 6 0 1.930110 2.473792 1.700093 3 6 0 1.999187 1.523351 0.698687 4 6 0 0.460617 2.112875 -0.653061 5 6 0 -0.082418 3.229252 -0.047067 6 6 0 0.650349 4.389755 0.109505 7 1 0 2.083575 4.528248 2.234310 8 1 0 1.324446 2.247975 2.561238 9 1 0 -0.946522 3.091606 0.581095 10 1 0 1.360086 4.660225 -0.650054 11 1 0 0.224693 5.218460 0.643545 12 1 0 2.962852 4.055753 0.728591 13 1 0 1.704718 0.510841 0.902119 14 1 0 2.747544 1.625451 -0.065054 15 1 0 1.174667 2.253155 -1.443216 16 1 0 -0.111101 1.206523 -0.720934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381505 0.000000 3 C 2.410561 1.382362 0.000000 4 C 3.216326 2.797679 2.131187 0.000000 5 C 2.797559 2.770119 2.792727 1.381453 0.000000 6 C 2.138596 2.799763 3.222231 2.408670 1.381387 7 H 1.074112 2.128316 3.375599 4.099382 3.403469 8 H 2.105954 1.076752 2.109373 3.331092 3.121766 9 H 3.349999 3.147835 3.339229 2.112130 1.077130 10 H 2.422836 3.260154 3.473835 2.701490 2.119457 11 H 2.567448 3.399698 4.099476 3.373650 2.127960 12 H 1.074222 2.124375 2.709724 3.456142 3.249371 13 H 3.376296 2.130902 1.073905 2.555950 3.388888 14 H 2.708198 2.122175 1.074134 2.411093 3.252873 15 H 3.442788 3.240334 2.408359 1.074194 2.117135 16 H 4.104599 3.410849 2.563010 1.073751 2.132217 6 7 8 9 10 6 C 0.000000 7 H 2.566733 0.000000 8 H 3.324549 2.425449 0.000000 9 H 2.111299 3.738790 3.128894 0.000000 10 H 1.074156 2.976644 4.016543 3.049055 0.000000 11 H 1.073841 2.542119 3.702808 2.428817 1.809460 12 H 2.417125 1.806535 3.051398 4.029210 2.198842 13 H 4.097061 4.249450 2.432061 3.713822 4.443580 14 H 3.474202 3.762202 3.051255 4.026567 3.387790 15 H 2.692752 4.418864 4.007258 3.049635 2.541156 16 H 3.376744 4.958219 3.730694 2.438595 3.754660 11 12 13 14 15 11 H 0.000000 12 H 2.976010 0.000000 13 H 4.941560 3.765556 0.000000 14 H 4.447090 2.565658 1.807004 0.000000 15 H 3.748341 3.341214 2.969378 2.183411 0.000000 16 H 4.250906 4.434909 2.532879 2.962690 1.808405 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 -1.063687 1.208267 0.184625 2 6 0 -1.387575 0.007345 -0.416575 3 6 0 -1.071522 -1.202255 0.173259 4 6 0 1.059625 -1.207577 0.185244 5 6 0 1.382502 -0.007743 -0.418546 6 6 0 1.074876 1.201024 0.175155 7 1 0 -1.264096 2.130257 -0.328684 8 1 0 -1.552990 0.015398 -1.480514 9 1 0 1.575777 -0.012714 -1.478182 10 1 0 1.113243 1.276376 1.245977 11 1 0 1.277911 2.116479 -0.348154 12 1 0 -1.085569 1.281660 1.256113 13 1 0 -1.267392 -2.119136 -0.350417 14 1 0 -1.105348 -1.283891 1.243751 15 1 0 1.077932 -1.264507 1.257771 16 1 0 1.265215 -2.134291 -0.316627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385726 3.7743894 2.3901459 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 229.0446673772 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000105 -0.000239 -0.011297 Ang= 1.29 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=4724533. 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) = -231.602708324 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000102913 0.000262222 0.001289554 2 6 0.000969179 0.000679346 -0.000901281 3 6 -0.000864857 -0.000709968 -0.000065614 4 6 0.000506371 -0.000169268 0.000671422 5 6 -0.001714935 0.001664089 -0.002946063 6 6 -0.001419099 -0.000588696 0.000826094 7 1 -0.000085447 -0.000146698 0.000068797 8 1 0.000483620 -0.000241790 -0.000215728 9 1 0.001402954 -0.000391669 0.000454351 10 1 0.000551993 -0.000142544 0.000457572 11 1 -0.000191690 0.000242693 -0.000383720 12 1 0.000182237 -0.000770283 -0.000039105 13 1 0.000496696 -0.000042318 0.000727445 14 1 0.000333393 0.000236143 0.000318236 15 1 -0.000329411 -0.000073981 -0.000428019 16 1 -0.000423916 0.000192724 0.000166058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946063 RMS 0.000778264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101920 RMS 0.000381648 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 27 28 29 30 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17945 0.00230 0.00968 0.01551 0.01638 Eigenvalues --- 0.01945 0.02871 0.03497 0.03989 0.04312 Eigenvalues --- 0.04671 0.05393 0.05613 0.05840 0.06059 Eigenvalues --- 0.06617 0.06907 0.07353 0.07615 0.07693 Eigenvalues --- 0.08468 0.09255 0.11728 0.12341 0.15526 Eigenvalues --- 0.18026 0.18928 0.28981 0.30558 0.32770 Eigenvalues --- 0.34903 0.35060 0.35238 0.35522 0.35719 Eigenvalues --- 0.35887 0.35943 0.36054 0.40328 0.41840 Eigenvalues --- 0.44097 0.512651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57505 -0.54257 -0.23379 -0.23126 0.20490 R1 D35 D42 D17 D4 1 0.20139 -0.13324 -0.12745 0.12054 0.11995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.20139 -0.00017 -0.17945 2 R2 -0.58351 -0.54257 0.00028 0.00230 3 R3 0.00404 -0.00317 -0.00022 0.00968 4 R4 0.00296 -0.00082 0.00041 0.01551 5 R5 -0.05347 -0.23126 -0.00050 0.01638 6 R6 -0.00004 -0.00360 -0.00021 0.01945 7 R7 0.58177 0.57505 -0.00023 0.02871 8 R8 -0.00414 0.00077 -0.00065 0.03497 9 R9 -0.00306 0.00204 0.00018 0.03989 10 R10 -0.05309 -0.23379 -0.00026 0.04312 11 R11 -0.00306 0.00141 -0.00027 0.04671 12 R12 -0.00415 0.00142 0.00004 0.05393 13 R13 0.05303 0.20490 0.00016 0.05613 14 R14 -0.00004 -0.00315 0.00021 0.05840 15 R15 0.00296 -0.00236 -0.00018 0.06059 16 R16 0.00404 -0.00218 0.00011 0.06617 17 A1 0.11032 0.08722 0.00025 0.06907 18 A2 -0.04418 -0.01669 -0.00022 0.07353 19 A3 -0.01394 -0.05137 -0.00003 0.07615 20 A4 0.04290 -0.01150 0.00010 0.07693 21 A5 -0.00069 0.06044 0.00002 0.08468 22 A6 -0.02059 -0.00168 -0.00009 0.09255 23 A7 0.00076 0.02345 0.00006 0.11728 24 A8 -0.00722 -0.00654 0.00000 0.12341 25 A9 0.00629 -0.02864 -0.00035 0.15526 26 A10 -0.10955 -0.09496 0.00038 0.18026 27 A11 0.04365 0.04012 -0.00060 0.18928 28 A12 0.01470 0.02889 0.00005 0.28981 29 A13 -0.04258 -0.02079 0.00146 0.30558 30 A14 -0.00065 -0.00561 -0.00022 0.32770 31 A15 0.02059 -0.00696 -0.00005 0.34903 32 A16 -0.10910 -0.08880 0.00003 0.35060 33 A17 -0.00150 -0.02817 -0.00002 0.35238 34 A18 -0.04234 -0.01978 0.00000 0.35522 35 A19 0.01396 0.04038 -0.00008 0.35719 36 A20 0.04444 0.03950 0.00006 0.35887 37 A21 0.02076 -0.01041 -0.00002 0.35943 38 A22 -0.00104 0.02435 0.00005 0.36054 39 A23 0.00761 -0.01331 0.00072 0.40328 40 A24 -0.00673 -0.02587 0.00171 0.41840 41 A25 0.11035 0.08993 0.00014 0.44097 42 A26 0.00023 0.04328 -0.00223 0.51265 43 A27 0.04266 -0.00167 0.000001000.00000 44 A28 -0.01505 -0.03042 0.000001000.00000 45 A29 -0.04360 -0.03627 0.000001000.00000 46 A30 -0.02104 -0.00045 0.000001000.00000 47 D1 0.05477 0.04053 0.000001000.00000 48 D2 0.05397 0.08115 0.000001000.00000 49 D3 0.16441 0.07933 0.000001000.00000 50 D4 0.16361 0.11995 0.000001000.00000 51 D5 -0.00667 -0.06746 0.000001000.00000 52 D6 -0.00747 -0.02684 0.000001000.00000 53 D7 -0.00058 -0.00025 0.000001000.00000 54 D8 -0.00392 0.00350 0.000001000.00000 55 D9 0.01222 -0.00568 0.000001000.00000 56 D10 -0.01294 -0.01124 0.000001000.00000 57 D11 -0.01629 -0.00749 0.000001000.00000 58 D12 -0.00015 -0.01667 0.000001000.00000 59 D13 0.00327 -0.02162 0.000001000.00000 60 D14 -0.00007 -0.01787 0.000001000.00000 61 D15 0.01606 -0.02705 0.000001000.00000 62 D16 0.05697 0.04680 0.000001000.00000 63 D17 0.16647 0.12054 0.000001000.00000 64 D18 -0.00473 -0.00728 0.000001000.00000 65 D19 0.05493 0.01076 0.000001000.00000 66 D20 0.16443 0.08450 0.000001000.00000 67 D21 -0.00677 -0.04332 0.000001000.00000 68 D22 0.00008 0.00837 0.000001000.00000 69 D23 -0.00340 0.02804 0.000001000.00000 70 D24 0.01255 0.00866 0.000001000.00000 71 D25 -0.01242 0.00680 0.000001000.00000 72 D26 -0.01590 0.02647 0.000001000.00000 73 D27 0.00006 0.00709 0.000001000.00000 74 D28 0.00356 -0.00397 0.000001000.00000 75 D29 0.00008 0.01571 0.000001000.00000 76 D30 0.01604 -0.00367 0.000001000.00000 77 D31 -0.05689 -0.06415 0.000001000.00000 78 D32 -0.05512 -0.01044 0.000001000.00000 79 D33 0.00456 0.00837 0.000001000.00000 80 D34 0.00634 0.06208 0.000001000.00000 81 D35 -0.16628 -0.13324 0.000001000.00000 82 D36 -0.16451 -0.07953 0.000001000.00000 83 D37 -0.05511 -0.03243 0.000001000.00000 84 D38 0.00605 0.06263 0.000001000.00000 85 D39 -0.16469 -0.07616 0.000001000.00000 86 D40 -0.05415 -0.08372 0.000001000.00000 87 D41 0.00701 0.01134 0.000001000.00000 88 D42 -0.16373 -0.12745 0.000001000.00000 RFO step: Lambda0=1.517518513D-07 Lambda=-1.16517723D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01555506 RMS(Int)= 0.00012074 Iteration 2 RMS(Cart)= 0.00013993 RMS(Int)= 0.00003404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00069 0.00000 -0.00043 -0.00042 2.61024 R2 4.04136 0.00110 0.00000 0.00289 0.00287 4.04423 R3 2.02978 -0.00004 0.00000 -0.00029 -0.00029 2.02949 R4 2.02999 -0.00003 0.00000 -0.00019 -0.00019 2.02980 R5 2.61229 -0.00027 0.00000 -0.00148 -0.00147 2.61082 R6 2.03477 -0.00039 0.00000 0.00158 0.00158 2.03634 R7 4.02736 0.00102 0.00000 0.01281 0.01283 4.04019 R8 2.02939 0.00004 0.00000 0.00013 0.00013 2.02952 R9 2.02982 0.00003 0.00000 -0.00005 -0.00005 2.02977 R10 2.61057 0.00015 0.00000 0.00232 0.00231 2.61288 R11 2.02993 0.00009 0.00000 0.00009 0.00009 2.03002 R12 2.02909 0.00005 0.00000 0.00023 0.00023 2.02933 R13 2.61044 -0.00050 0.00000 -0.00275 -0.00276 2.60768 R14 2.03548 -0.00081 0.00000 -0.00344 -0.00344 2.03205 R15 2.02986 0.00001 0.00000 -0.00004 -0.00004 2.02982 R16 2.02927 0.00007 0.00000 -0.00005 -0.00005 2.02921 A1 1.80243 -0.00001 0.00000 0.00198 0.00189 1.80432 A2 2.08801 0.00006 0.00000 -0.00372 -0.00372 2.08429 A3 2.08138 -0.00047 0.00000 -0.00540 -0.00542 2.07596 A4 1.75928 0.00017 0.00000 0.00659 0.00664 1.76592 A5 1.59582 0.00010 0.00000 0.00366 0.00369 1.59951 A6 1.99789 0.00028 0.00000 0.00314 0.00309 2.00098 A7 2.11924 0.00092 0.00000 0.00603 0.00593 2.12517 A8 2.04824 -0.00018 0.00000 0.00252 0.00250 2.05074 A9 2.05248 -0.00071 0.00000 -0.00237 -0.00242 2.05007 A10 1.80618 -0.00014 0.00000 -0.00367 -0.00372 1.80246 A11 2.09129 -0.00041 0.00000 -0.00465 -0.00463 2.08666 A12 2.07664 -0.00012 0.00000 0.00200 0.00198 2.07861 A13 1.75483 0.00081 0.00000 0.01094 0.01097 1.76580 A14 1.59650 0.00007 0.00000 -0.00711 -0.00710 1.58940 A15 1.99912 0.00019 0.00000 0.00280 0.00282 2.00194 A16 1.80194 0.00019 0.00000 0.00055 0.00048 1.80242 A17 1.59359 0.00004 0.00000 0.00154 0.00155 1.59514 A18 1.76297 0.00027 0.00000 0.00212 0.00216 1.76513 A19 2.06967 0.00006 0.00000 0.00038 0.00039 2.07006 A20 2.09504 -0.00036 0.00000 -0.00388 -0.00387 2.09117 A21 2.00168 0.00006 0.00000 0.00160 0.00159 2.00327 A22 2.11777 0.00059 0.00000 -0.00075 -0.00081 2.11696 A23 2.05771 -0.00043 0.00000 -0.00285 -0.00284 2.05487 A24 2.05647 -0.00039 0.00000 0.00117 0.00117 2.05764 A25 1.80036 0.00013 0.00000 -0.00085 -0.00095 1.79942 A26 1.60187 -0.00063 0.00000 -0.00512 -0.00509 1.59678 A27 1.76027 0.00035 0.00000 -0.01425 -0.01416 1.74611 A28 2.07360 0.00012 0.00000 0.00152 0.00149 2.07508 A29 2.08797 -0.00003 0.00000 0.01078 0.01074 2.09871 A30 2.00342 -0.00003 0.00000 -0.00255 -0.00268 2.00074 D1 1.13660 -0.00030 0.00000 -0.01275 -0.01276 1.12384 D2 -1.62146 -0.00023 0.00000 -0.03017 -0.03019 -1.65165 D3 3.07102 -0.00007 0.00000 -0.00492 -0.00495 3.06607 D4 0.31295 0.00001 0.00000 -0.02234 -0.02238 0.29058 D5 -0.59648 -0.00026 0.00000 -0.01653 -0.01650 -0.61298 D6 2.92864 -0.00018 0.00000 -0.03394 -0.03393 2.89471 D7 -0.00874 0.00010 0.00000 0.02616 0.02616 0.01742 D8 -2.10587 0.00013 0.00000 0.02620 0.02623 -2.07964 D9 2.15863 0.00026 0.00000 0.03179 0.03178 2.19041 D10 -2.17656 -0.00003 0.00000 0.02674 0.02673 -2.14983 D11 2.00949 0.00000 0.00000 0.02678 0.02680 2.03630 D12 -0.00919 0.00013 0.00000 0.03237 0.03236 0.02317 D13 2.09510 -0.00036 0.00000 0.02192 0.02191 2.11700 D14 -0.00203 -0.00033 0.00000 0.02196 0.02198 0.01995 D15 -2.02072 -0.00020 0.00000 0.02755 0.02753 -1.99319 D16 -1.12699 0.00034 0.00000 -0.00588 -0.00585 -1.13284 D17 -3.06004 -0.00037 0.00000 -0.01473 -0.01470 -3.07474 D18 0.60759 0.00030 0.00000 -0.01589 -0.01588 0.59171 D19 1.63019 0.00038 0.00000 0.01261 0.01260 1.64279 D20 -0.30286 -0.00034 0.00000 0.00376 0.00375 -0.29911 D21 -2.91842 0.00034 0.00000 0.00260 0.00258 -2.91584 D22 -0.01439 -0.00003 0.00000 0.01728 0.01728 0.00289 D23 2.07654 0.00008 0.00000 0.01821 0.01821 2.09475 D24 -2.19130 0.00018 0.00000 0.02044 0.02045 -2.17085 D25 2.15664 -0.00020 0.00000 0.01531 0.01531 2.17195 D26 -2.03561 -0.00009 0.00000 0.01623 0.01624 -2.01937 D27 -0.02026 0.00001 0.00000 0.01847 0.01848 -0.00178 D28 -2.11412 0.00010 0.00000 0.01790 0.01788 -2.09624 D29 -0.02319 0.00021 0.00000 0.01882 0.01881 -0.00438 D30 1.99216 0.00031 0.00000 0.02106 0.02105 2.01321 D31 1.14737 -0.00067 0.00000 -0.00736 -0.00739 1.13998 D32 -1.64843 0.00016 0.00000 0.00037 0.00036 -1.64807 D33 -0.57895 -0.00086 0.00000 -0.00963 -0.00963 -0.58858 D34 2.90844 -0.00003 0.00000 -0.00190 -0.00188 2.90656 D35 3.08936 -0.00037 0.00000 -0.00617 -0.00620 3.08316 D36 0.29356 0.00046 0.00000 0.00156 0.00155 0.29511 D37 -1.13503 0.00068 0.00000 -0.01343 -0.01340 -1.14843 D38 0.60145 0.00005 0.00000 -0.01952 -0.01953 0.58192 D39 -3.06921 0.00017 0.00000 -0.00018 -0.00010 -3.06931 D40 1.66101 -0.00016 0.00000 -0.02192 -0.02193 1.63908 D41 -2.88570 -0.00080 0.00000 -0.02801 -0.02805 -2.91376 D42 -0.27318 -0.00067 0.00000 -0.00867 -0.00863 -0.28181 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.046552 0.001800 NO RMS Displacement 0.015557 0.001200 NO Predicted change in Energy=-5.935980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198030 3.807095 1.459831 2 6 0 1.928900 2.473173 1.696811 3 6 0 2.005692 1.526348 0.693612 4 6 0 0.450763 2.110286 -0.652552 5 6 0 -0.085302 3.233511 -0.050225 6 6 0 0.653805 4.389425 0.097350 7 1 0 2.059345 4.521647 2.249494 8 1 0 1.336428 2.231529 2.563861 9 1 0 -0.942193 3.099688 0.585483 10 1 0 1.375839 4.643540 -0.656216 11 1 0 0.244341 5.229453 0.626279 12 1 0 2.963098 4.065167 0.751446 13 1 0 1.729352 0.509741 0.902339 14 1 0 2.744213 1.641430 -0.077785 15 1 0 1.156334 2.242456 -1.451736 16 1 0 -0.126729 1.206539 -0.706880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381282 0.000000 3 C 2.413688 1.381586 0.000000 4 C 3.224014 2.799300 2.137977 0.000000 5 C 2.796940 2.772590 2.799991 1.382678 0.000000 6 C 2.140115 2.802884 3.221852 2.407915 1.379925 7 H 1.073958 2.125728 3.375716 4.101715 3.398163 8 H 2.107997 1.077585 2.107848 3.338325 3.139861 9 H 3.335553 3.141774 3.343220 2.109971 1.075312 10 H 2.419358 3.248554 3.454799 2.696879 2.119042 11 H 2.556328 3.403066 4.101204 3.377458 2.133098 12 H 1.074123 2.120785 2.713959 3.479166 3.259919 13 H 3.376833 2.127456 1.073974 2.571812 3.408705 14 H 2.711583 2.122668 1.074109 2.410413 3.246788 15 H 3.465609 3.250144 2.415934 1.074241 2.118509 16 H 4.106341 3.407008 2.571163 1.073874 2.131086 6 7 8 9 10 6 C 0.000000 7 H 2.573859 0.000000 8 H 3.347561 2.421998 0.000000 9 H 2.109243 3.714853 3.140031 0.000000 10 H 1.074137 2.987506 4.023462 3.049356 0.000000 11 H 1.073813 2.535756 3.732885 2.438324 1.807866 12 H 2.421945 1.808118 3.048464 4.026288 2.198958 13 H 4.105697 4.244892 2.424788 3.734351 4.431970 14 H 3.457159 3.765756 3.050961 4.019456 3.349580 15 H 2.694750 4.439509 4.019648 3.047774 2.538944 16 H 3.374430 4.950657 3.726819 2.432940 3.751433 11 12 13 14 15 11 H 0.000000 12 H 2.960215 0.000000 13 H 4.955517 3.766425 0.000000 14 H 4.429331 2.570999 1.808675 0.000000 15 H 3.751270 3.382408 2.978643 2.184109 0.000000 16 H 4.254273 4.454829 2.553459 2.971060 1.809470 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 -1.072581 1.203748 0.174363 2 6 0 -1.388078 -0.006259 -0.412394 3 6 0 -1.063795 -1.209908 0.183301 4 6 0 1.074148 -1.201625 0.174651 5 6 0 1.384467 0.007167 -0.420599 6 6 0 1.067510 1.206261 0.184301 7 1 0 -1.279433 2.115873 -0.353487 8 1 0 -1.573390 -0.011169 -1.473914 9 1 0 1.566556 0.010974 -1.480375 10 1 0 1.090361 1.268753 1.256375 11 1 0 1.256065 2.134124 -0.322249 12 1 0 -1.108486 1.287531 1.244611 13 1 0 -1.270431 -2.128957 -0.332519 14 1 0 -1.079157 -1.283281 1.254791 15 1 0 1.104895 -1.270130 1.246265 16 1 0 1.282997 -2.120022 -0.341231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373207 3.7652150 2.3851716 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 228.9350230564 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000154 -0.000788 -0.004087 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=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) = -231.602728237 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.000666098 -0.000680443 0.001062577 2 6 0.001024365 -0.000277644 0.000858989 3 6 -0.000821772 -0.000105413 -0.000160311 4 6 -0.000383104 0.000558817 0.001023223 5 6 -0.000403771 -0.000002194 -0.003427674 6 6 0.000913627 0.000592020 0.001798710 7 1 0.000084136 0.000197821 -0.000071811 8 1 0.000089431 0.000282967 -0.001013104 9 1 0.000063881 -0.000143204 0.000935187 10 1 -0.000057359 -0.000119633 -0.000138888 11 1 -0.001144899 -0.000220315 -0.000646773 12 1 -0.000379694 0.000063807 -0.000540908 13 1 0.000087084 -0.000039719 -0.000094443 14 1 0.000503839 0.000078924 0.000497776 15 1 -0.000152529 -0.000269123 -0.000127747 16 1 -0.000089331 0.000083333 0.000045197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427674 RMS 0.000755893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927791 RMS 0.000320756 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 26 27 28 29 30 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17908 0.00036 0.00921 0.01530 0.01650 Eigenvalues --- 0.02005 0.02996 0.03850 0.04132 0.04388 Eigenvalues --- 0.04638 0.05399 0.05622 0.05845 0.06126 Eigenvalues --- 0.06608 0.06939 0.07352 0.07602 0.07688 Eigenvalues --- 0.08470 0.09253 0.11766 0.12348 0.15483 Eigenvalues --- 0.18000 0.18931 0.29017 0.30384 0.32823 Eigenvalues --- 0.34903 0.35060 0.35239 0.35522 0.35720 Eigenvalues --- 0.35887 0.35945 0.36054 0.40291 0.41531 Eigenvalues --- 0.44100 0.509741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57683 -0.54089 -0.23372 -0.23150 0.20447 R1 D35 D42 D4 D17 1 0.20136 -0.13551 -0.12777 0.12192 0.11859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 0.20136 0.00019 -0.17908 2 R2 -0.58347 -0.54089 0.00009 0.00036 3 R3 0.00405 -0.00321 -0.00008 0.00921 4 R4 0.00296 -0.00086 0.00016 0.01530 5 R5 -0.05354 -0.23150 -0.00012 0.01650 6 R6 -0.00003 -0.00418 0.00016 0.02005 7 R7 0.58199 0.57683 0.00041 0.02996 8 R8 -0.00414 0.00084 0.00080 0.03850 9 R9 -0.00305 0.00202 0.00071 0.04132 10 R10 -0.05298 -0.23372 0.00069 0.04388 11 R11 -0.00305 0.00144 0.00017 0.04638 12 R12 -0.00414 0.00141 -0.00013 0.05399 13 R13 0.05270 0.20447 -0.00022 0.05622 14 R14 -0.00004 -0.00351 -0.00003 0.05845 15 R15 0.00296 -0.00234 0.00060 0.06126 16 R16 0.00405 -0.00224 -0.00015 0.06608 17 A1 0.11079 0.08700 -0.00020 0.06939 18 A2 -0.04497 -0.01741 -0.00002 0.07352 19 A3 -0.01484 -0.05191 -0.00012 0.07602 20 A4 0.04317 -0.01207 -0.00020 0.07688 21 A5 -0.00049 0.06020 -0.00010 0.08470 22 A6 -0.02119 -0.00146 -0.00026 0.09253 23 A7 -0.00059 0.02331 -0.00035 0.11766 24 A8 -0.00654 -0.00667 -0.00001 0.12348 25 A9 0.00699 -0.02932 -0.00008 0.15483 26 A10 -0.10966 -0.09608 0.00052 0.18000 27 A11 0.04473 0.03948 0.00034 0.18931 28 A12 0.01359 0.02846 -0.00069 0.29017 29 A13 -0.04320 -0.02001 0.00079 0.30384 30 A14 -0.00025 -0.00457 0.00109 0.32823 31 A15 0.02055 -0.00621 0.00002 0.34903 32 A16 -0.10904 -0.08825 -0.00009 0.35060 33 A17 -0.00172 -0.02845 0.00000 0.35239 34 A18 -0.04245 -0.02127 -0.00008 0.35522 35 A19 0.01477 0.04118 0.00010 0.35720 36 A20 0.04407 0.03972 -0.00002 0.35887 37 A21 0.02100 -0.01031 0.00016 0.35945 38 A22 0.00035 0.02554 -0.00004 0.36054 39 A23 0.00692 -0.01426 0.00055 0.40291 40 A24 -0.00740 -0.02604 0.00093 0.41531 41 A25 0.11000 0.08993 0.00053 0.44100 42 A26 0.00002 0.04239 -0.00148 0.50974 43 A27 0.04200 -0.00295 0.000001000.00000 44 A28 -0.01383 -0.02996 0.000001000.00000 45 A29 -0.04229 -0.03447 0.000001000.00000 46 A30 -0.02008 0.00089 0.000001000.00000 47 D1 0.05462 0.03908 0.000001000.00000 48 D2 0.05367 0.08448 0.000001000.00000 49 D3 0.16422 0.07653 0.000001000.00000 50 D4 0.16327 0.12192 0.000001000.00000 51 D5 -0.00639 -0.06750 0.000001000.00000 52 D6 -0.00734 -0.02211 0.000001000.00000 53 D7 0.00035 0.00343 0.000001000.00000 54 D8 -0.00344 0.00767 0.000001000.00000 55 D9 0.01234 -0.00173 0.000001000.00000 56 D10 -0.01260 -0.00711 0.000001000.00000 57 D11 -0.01640 -0.00286 0.000001000.00000 58 D12 -0.00061 -0.01227 0.000001000.00000 59 D13 0.00383 -0.01809 0.000001000.00000 60 D14 0.00003 -0.01385 0.000001000.00000 61 D15 0.01582 -0.02325 0.000001000.00000 62 D16 0.05641 0.04513 0.000001000.00000 63 D17 0.16572 0.11859 0.000001000.00000 64 D18 -0.00524 -0.00867 0.000001000.00000 65 D19 0.05466 0.00427 0.000001000.00000 66 D20 0.16398 0.07773 0.000001000.00000 67 D21 -0.00699 -0.04954 0.000001000.00000 68 D22 -0.00058 0.00985 0.000001000.00000 69 D23 -0.00352 0.03014 0.000001000.00000 70 D24 0.01248 0.01043 0.000001000.00000 71 D25 -0.01325 0.00656 0.000001000.00000 72 D26 -0.01620 0.02684 0.000001000.00000 73 D27 -0.00019 0.00714 0.000001000.00000 74 D28 0.00282 -0.00315 0.000001000.00000 75 D29 -0.00012 0.01714 0.000001000.00000 76 D30 0.01589 -0.00257 0.000001000.00000 77 D31 -0.05720 -0.06550 0.000001000.00000 78 D32 -0.05532 -0.01313 0.000001000.00000 79 D33 0.00433 0.00683 0.000001000.00000 80 D34 0.00622 0.05921 0.000001000.00000 81 D35 -0.16626 -0.13551 0.000001000.00000 82 D36 -0.16438 -0.08314 0.000001000.00000 83 D37 -0.05489 -0.03372 0.000001000.00000 84 D38 0.00625 0.06053 0.000001000.00000 85 D39 -0.16537 -0.07763 0.000001000.00000 86 D40 -0.05398 -0.08386 0.000001000.00000 87 D41 0.00716 0.01039 0.000001000.00000 88 D42 -0.16446 -0.12777 0.000001000.00000 RFO step: Lambda0=2.007622972D-07 Lambda=-9.49025169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02356052 RMS(Int)= 0.00027433 Iteration 2 RMS(Cart)= 0.00033250 RMS(Int)= 0.00008119 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61024 -0.00008 0.00000 0.00112 0.00110 2.61134 R2 4.04423 0.00090 0.00000 0.01232 0.01230 4.05653 R3 2.02949 0.00007 0.00000 0.00061 0.00061 2.03009 R4 2.02980 0.00010 0.00000 -0.00031 -0.00031 2.02949 R5 2.61082 -0.00012 0.00000 -0.00065 -0.00063 2.61019 R6 2.03634 -0.00093 0.00000 -0.00388 -0.00388 2.03246 R7 4.04019 0.00048 0.00000 -0.00011 -0.00009 4.04010 R8 2.02952 0.00000 0.00000 -0.00046 -0.00046 2.02906 R9 2.02977 0.00000 0.00000 0.00014 0.00014 2.02991 R10 2.61288 -0.00076 0.00000 -0.00358 -0.00359 2.60929 R11 2.03002 -0.00004 0.00000 -0.00052 -0.00052 2.02951 R12 2.02933 -0.00002 0.00000 -0.00014 -0.00014 2.02919 R13 2.60768 0.00025 0.00000 0.00321 0.00322 2.61090 R14 2.03205 0.00052 0.00000 0.00450 0.00450 2.03655 R15 2.02982 0.00003 0.00000 0.00042 0.00042 2.03024 R16 2.02921 -0.00005 0.00000 -0.00031 -0.00031 2.02890 A1 1.80432 -0.00013 0.00000 0.00169 0.00144 1.80576 A2 2.08429 0.00001 0.00000 -0.00488 -0.00486 2.07942 A3 2.07596 0.00021 0.00000 0.01595 0.01588 2.09184 A4 1.76592 0.00009 0.00000 0.00453 0.00466 1.77059 A5 1.59951 -0.00041 0.00000 -0.02495 -0.02478 1.57473 A6 2.00098 0.00001 0.00000 -0.00155 -0.00164 1.99935 A7 2.12517 0.00043 0.00000 0.00224 0.00213 2.12731 A8 2.05074 -0.00027 0.00000 -0.00394 -0.00391 2.04683 A9 2.05007 -0.00026 0.00000 0.00243 0.00249 2.05255 A10 1.80246 0.00006 0.00000 0.00305 0.00291 1.80537 A11 2.08666 0.00006 0.00000 0.00756 0.00756 2.09422 A12 2.07861 -0.00029 0.00000 -0.00535 -0.00536 2.07326 A13 1.76580 -0.00001 0.00000 -0.01630 -0.01617 1.74963 A14 1.58940 0.00037 0.00000 0.01144 0.01146 1.60086 A15 2.00194 0.00002 0.00000 -0.00158 -0.00153 2.00041 A16 1.80242 0.00023 0.00000 0.00124 0.00104 1.80346 A17 1.59514 -0.00017 0.00000 -0.00887 -0.00881 1.58632 A18 1.76513 0.00010 0.00000 0.00291 0.00300 1.76813 A19 2.07006 0.00008 0.00000 0.00346 0.00345 2.07351 A20 2.09117 -0.00012 0.00000 0.00129 0.00133 2.09250 A21 2.00327 -0.00005 0.00000 -0.00266 -0.00267 2.00059 A22 2.11696 0.00041 0.00000 -0.00106 -0.00118 2.11577 A23 2.05487 -0.00007 0.00000 0.00555 0.00559 2.06046 A24 2.05764 -0.00049 0.00000 -0.00482 -0.00476 2.05288 A25 1.79942 0.00016 0.00000 -0.00335 -0.00355 1.79587 A26 1.59678 -0.00017 0.00000 0.01059 0.01061 1.60738 A27 1.74611 0.00088 0.00000 0.02182 0.02196 1.76807 A28 2.07508 -0.00012 0.00000 -0.01204 -0.01209 2.06300 A29 2.09871 -0.00055 0.00000 -0.00772 -0.00779 2.09092 A30 2.00074 0.00026 0.00000 0.00614 0.00580 2.00654 D1 1.12384 -0.00029 0.00000 -0.02564 -0.02571 1.09814 D2 -1.65165 0.00006 0.00000 -0.02834 -0.02835 -1.68001 D3 3.06607 -0.00027 0.00000 -0.02114 -0.02123 3.04484 D4 0.29058 0.00009 0.00000 -0.02384 -0.02388 0.26670 D5 -0.61298 0.00020 0.00000 -0.00228 -0.00222 -0.61520 D6 2.89471 0.00056 0.00000 -0.00498 -0.00486 2.88985 D7 0.01742 -0.00016 0.00000 0.03839 0.03837 0.05579 D8 -2.07964 0.00000 0.00000 0.04846 0.04853 -2.03111 D9 2.19041 -0.00033 0.00000 0.03752 0.03745 2.22786 D10 -2.14983 -0.00015 0.00000 0.04119 0.04119 -2.10864 D11 2.03630 0.00000 0.00000 0.05126 0.05135 2.08765 D12 0.02317 -0.00033 0.00000 0.04032 0.04027 0.06343 D13 2.11700 -0.00008 0.00000 0.04802 0.04802 2.16503 D14 0.01995 0.00007 0.00000 0.05809 0.05818 0.07812 D15 -1.99319 -0.00026 0.00000 0.04715 0.04710 -1.94609 D16 -1.13284 0.00021 0.00000 -0.00972 -0.00961 -1.14245 D17 -3.07474 0.00015 0.00000 0.00483 0.00492 -3.06983 D18 0.59171 0.00059 0.00000 0.00398 0.00400 0.59571 D19 1.64279 -0.00015 0.00000 -0.00829 -0.00823 1.63456 D20 -0.29911 -0.00021 0.00000 0.00626 0.00629 -0.29282 D21 -2.91584 0.00023 0.00000 0.00541 0.00537 -2.91047 D22 0.00289 -0.00004 0.00000 0.03011 0.03014 0.03303 D23 2.09475 0.00004 0.00000 0.03137 0.03139 2.12614 D24 -2.17085 -0.00004 0.00000 0.02696 0.02698 -2.14387 D25 2.17195 0.00004 0.00000 0.03281 0.03285 2.20481 D26 -2.01937 0.00012 0.00000 0.03408 0.03410 -1.98527 D27 -0.00178 0.00004 0.00000 0.02966 0.02969 0.02791 D28 -2.09624 0.00015 0.00000 0.03193 0.03193 -2.06431 D29 -0.00438 0.00022 0.00000 0.03320 0.03317 0.02880 D30 2.01321 0.00015 0.00000 0.02878 0.02876 2.04197 D31 1.13998 -0.00052 0.00000 -0.01245 -0.01251 1.12747 D32 -1.64807 0.00006 0.00000 -0.01048 -0.01048 -1.65855 D33 -0.58858 -0.00048 0.00000 -0.00380 -0.00380 -0.59238 D34 2.90656 0.00010 0.00000 -0.00183 -0.00177 2.90479 D35 3.08316 -0.00030 0.00000 -0.00733 -0.00739 3.07577 D36 0.29511 0.00028 0.00000 -0.00535 -0.00536 0.28975 D37 -1.14843 0.00056 0.00000 -0.02007 -0.01999 -1.16842 D38 0.58192 0.00042 0.00000 -0.01341 -0.01343 0.56849 D39 -3.06931 -0.00040 0.00000 -0.04134 -0.04121 -3.11053 D40 1.63908 0.00007 0.00000 -0.02003 -0.01999 1.61908 D41 -2.91376 -0.00007 0.00000 -0.01336 -0.01344 -2.92719 D42 -0.28181 -0.00089 0.00000 -0.04130 -0.04122 -0.32302 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.088319 0.001800 NO RMS Displacement 0.023574 0.001200 NO Predicted change in Energy=-4.922586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193774 3.804923 1.479858 2 6 0 1.934485 2.465233 1.697913 3 6 0 2.013196 1.532146 0.682523 4 6 0 0.437912 2.106891 -0.643709 5 6 0 -0.083658 3.237752 -0.047336 6 6 0 0.668796 4.388759 0.086457 7 1 0 2.032791 4.505625 2.278093 8 1 0 1.349834 2.210992 2.564119 9 1 0 -0.938487 3.121735 0.598599 10 1 0 1.393981 4.612508 -0.673997 11 1 0 0.250101 5.245659 0.579543 12 1 0 2.952602 4.095170 0.777490 13 1 0 1.741578 0.510446 0.870267 14 1 0 2.752172 1.664718 -0.085725 15 1 0 1.137030 2.223085 -1.450642 16 1 0 -0.144190 1.205387 -0.682341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381864 0.000000 3 C 2.415340 1.381254 0.000000 4 C 3.236650 2.802023 2.137929 0.000000 5 C 2.800125 2.777693 2.799746 1.380776 0.000000 6 C 2.146622 2.810464 3.212933 2.406942 1.381630 7 H 1.074279 2.123552 3.374582 4.102985 3.390350 8 H 2.104393 1.075532 2.107436 3.336555 3.151005 9 H 3.324818 3.145386 3.353545 2.113696 1.077694 10 H 2.435355 3.244825 3.422309 2.681996 2.113308 11 H 2.581502 3.437830 4.112091 3.373942 2.129804 12 H 1.073958 2.130830 2.731409 3.506669 3.261039 13 H 3.380778 2.131526 1.073730 2.557402 3.407591 14 H 2.709859 2.119150 1.074181 2.421293 3.243121 15 H 3.493816 3.256987 2.407375 1.073968 2.118701 16 H 4.110811 3.402016 2.573701 1.073799 2.130118 6 7 8 9 10 6 C 0.000000 7 H 2.584068 0.000000 8 H 3.368277 2.411137 0.000000 9 H 2.109738 3.682980 3.151053 0.000000 10 H 1.074359 3.022306 4.031703 3.046688 0.000000 11 H 1.073647 2.571130 3.789085 2.433959 1.811271 12 H 2.404057 1.807300 3.051399 4.014991 2.191747 13 H 4.099577 4.245966 2.431965 3.751718 4.396873 14 H 3.433730 3.765089 3.047399 4.026433 3.298517 15 H 2.696676 4.462716 4.020415 3.052005 2.525578 16 H 3.374293 4.939128 3.712527 2.438054 3.738250 11 12 13 14 15 11 H 0.000000 12 H 2.943862 0.000000 13 H 4.973055 3.784896 0.000000 14 H 4.418833 2.586970 1.807640 0.000000 15 H 3.747566 3.430099 2.947072 2.187111 0.000000 16 H 4.251073 4.480187 2.539617 2.992632 1.807629 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 -1.101673 1.188471 0.158199 2 6 0 -1.393273 -0.037561 -0.408690 3 6 0 -1.037158 -1.225660 0.199147 4 6 0 1.099963 -1.184017 0.157655 5 6 0 1.383402 0.036312 -0.422862 6 6 0 1.044277 1.221903 0.200252 7 1 0 -1.318098 2.084604 -0.393328 8 1 0 -1.588377 -0.057709 -1.466186 9 1 0 1.560296 0.063187 -1.485600 10 1 0 1.062042 1.254321 1.273975 11 1 0 1.249709 2.157429 -0.284832 12 1 0 -1.128610 1.303893 1.225597 13 1 0 -1.219707 -2.159173 -0.298973 14 1 0 -1.047545 -1.281393 1.271831 15 1 0 1.139085 -1.269653 1.227489 16 1 0 1.317972 -2.092198 -0.372180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378734 3.7546244 2.3809631 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 228.8223549525 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000079 -0.000702 -0.009341 Ang= 1.07 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=4724519. 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) = -231.602611152 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000851911 0.000633216 0.000173547 2 6 0.001670637 0.000830163 -0.000218108 3 6 -0.000511789 -0.000367363 -0.000522314 4 6 0.001134395 -0.001344886 0.000770584 5 6 -0.000855125 0.002587581 -0.000897165 6 6 -0.002454688 -0.001595114 -0.000381878 7 1 0.000511078 0.000173982 -0.000173039 8 1 -0.001046180 -0.000228037 -0.000080317 9 1 0.001084469 -0.000427724 -0.000666231 10 1 0.000474474 0.000734406 0.000670783 11 1 0.000626627 0.000004374 0.000800807 12 1 0.000385437 -0.001331493 0.000065065 13 1 0.000565193 -0.000069013 0.000900365 14 1 -0.000084992 0.000101764 -0.000203499 15 1 -0.000391211 0.000232330 -0.000436425 16 1 -0.000256415 0.000065816 0.000197825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587581 RMS 0.000855655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213476 RMS 0.000408745 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17878 0.00143 0.00904 0.01537 0.01671 Eigenvalues --- 0.01918 0.03005 0.04025 0.04236 0.04518 Eigenvalues --- 0.04645 0.05405 0.05615 0.05845 0.06197 Eigenvalues --- 0.06619 0.06965 0.07351 0.07610 0.07696 Eigenvalues --- 0.08473 0.09264 0.11804 0.12349 0.15444 Eigenvalues --- 0.17985 0.18924 0.29038 0.30275 0.32846 Eigenvalues --- 0.34903 0.35061 0.35238 0.35523 0.35721 Eigenvalues --- 0.35887 0.35946 0.36054 0.40233 0.41339 Eigenvalues --- 0.44111 0.508471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57841 -0.53956 -0.23323 -0.23170 0.20377 R1 D35 D4 D42 D17 1 0.20107 -0.13722 0.12622 -0.11965 0.11609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05372 0.20107 -0.00049 -0.17878 2 R2 -0.58328 -0.53956 -0.00055 0.00143 3 R3 0.00406 -0.00333 0.00017 0.00904 4 R4 0.00298 -0.00088 0.00002 0.01537 5 R5 -0.05342 -0.23170 0.00014 0.01671 6 R6 -0.00003 -0.00405 -0.00006 0.01918 7 R7 0.58230 0.57841 -0.00033 0.03005 8 R8 -0.00412 0.00086 -0.00029 0.04025 9 R9 -0.00304 0.00202 -0.00070 0.04236 10 R10 -0.05306 -0.23323 0.00150 0.04518 11 R11 -0.00304 0.00147 -0.00112 0.04645 12 R12 -0.00412 0.00142 -0.00026 0.05405 13 R13 0.05248 0.20377 0.00022 0.05615 14 R14 -0.00002 -0.00410 0.00017 0.05845 15 R15 0.00298 -0.00243 -0.00114 0.06197 16 R16 0.00406 -0.00221 0.00049 0.06619 17 A1 0.11018 0.08564 0.00049 0.06965 18 A2 -0.04412 -0.01549 -0.00011 0.07351 19 A3 -0.01341 -0.05224 -0.00051 0.07610 20 A4 0.04333 -0.01243 0.00044 0.07696 21 A5 -0.00110 0.06045 0.00024 0.08473 22 A6 -0.01995 -0.00011 -0.00022 0.09264 23 A7 -0.00245 0.02037 0.00081 0.11804 24 A8 -0.00553 -0.00494 0.00018 0.12349 25 A9 0.00787 -0.02869 -0.00008 0.15444 26 A10 -0.11031 -0.09746 -0.00026 0.17985 27 A11 0.04452 0.03934 0.00039 0.18924 28 A12 0.01368 0.02856 0.00081 0.29038 29 A13 -0.04304 -0.01864 0.00131 0.30275 30 A14 0.00036 -0.00552 -0.00120 0.32846 31 A15 0.02056 -0.00582 -0.00002 0.34903 32 A16 -0.10893 -0.08830 0.00010 0.35061 33 A17 -0.00164 -0.02807 -0.00005 0.35238 34 A18 -0.04209 -0.02227 0.00013 0.35523 35 A19 0.01475 0.04173 -0.00021 0.35721 36 A20 0.04362 0.03904 0.00003 0.35887 37 A21 0.02063 -0.01031 -0.00020 0.35946 38 A22 0.00236 0.02854 0.00014 0.36054 39 A23 0.00593 -0.01566 0.00079 0.40233 40 A24 -0.00837 -0.02659 -0.00088 0.41339 41 A25 0.11006 0.08993 -0.00043 0.44111 42 A26 0.00107 0.04168 -0.00099 0.50847 43 A27 0.04281 -0.00520 0.000001000.00000 44 A28 -0.01467 -0.02872 0.000001000.00000 45 A29 -0.04503 -0.03615 0.000001000.00000 46 A30 -0.02166 -0.00067 0.000001000.00000 47 D1 0.05542 0.04236 0.000001000.00000 48 D2 0.05416 0.08961 0.000001000.00000 49 D3 0.16455 0.07897 0.000001000.00000 50 D4 0.16329 0.12622 0.000001000.00000 51 D5 -0.00659 -0.06571 0.000001000.00000 52 D6 -0.00785 -0.01846 0.000001000.00000 53 D7 0.00169 0.00151 0.000001000.00000 54 D8 -0.00228 0.00408 0.000001000.00000 55 D9 0.01384 -0.00452 0.000001000.00000 56 D10 -0.01268 -0.01082 0.000001000.00000 57 D11 -0.01665 -0.00826 0.000001000.00000 58 D12 -0.00054 -0.01686 0.000001000.00000 59 D13 0.00371 -0.02311 0.000001000.00000 60 D14 -0.00026 -0.02055 0.000001000.00000 61 D15 0.01586 -0.02915 0.000001000.00000 62 D16 0.05513 0.04264 0.000001000.00000 63 D17 0.16561 0.11609 0.000001000.00000 64 D18 -0.00578 -0.01260 0.000001000.00000 65 D19 0.05374 -0.00002 0.000001000.00000 66 D20 0.16422 0.07343 0.000001000.00000 67 D21 -0.00717 -0.05526 0.000001000.00000 68 D22 -0.00263 0.00880 0.000001000.00000 69 D23 -0.00458 0.03062 0.000001000.00000 70 D24 0.01151 0.01113 0.000001000.00000 71 D25 -0.01384 0.00693 0.000001000.00000 72 D26 -0.01578 0.02875 0.000001000.00000 73 D27 0.00030 0.00926 0.000001000.00000 74 D28 0.00216 -0.00242 0.000001000.00000 75 D29 0.00021 0.01939 0.000001000.00000 76 D30 0.01629 -0.00010 0.000001000.00000 77 D31 -0.05718 -0.06532 0.000001000.00000 78 D32 -0.05527 -0.01620 0.000001000.00000 79 D33 0.00446 0.00676 0.000001000.00000 80 D34 0.00637 0.05589 0.000001000.00000 81 D35 -0.16634 -0.13722 0.000001000.00000 82 D36 -0.16443 -0.08809 0.000001000.00000 83 D37 -0.05504 -0.03292 0.000001000.00000 84 D38 0.00556 0.05934 0.000001000.00000 85 D39 -0.16465 -0.07280 0.000001000.00000 86 D40 -0.05416 -0.07977 0.000001000.00000 87 D41 0.00645 0.01249 0.000001000.00000 88 D42 -0.16377 -0.11965 0.000001000.00000 RFO step: Lambda0=1.325955122D-06 Lambda=-3.31071096D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03897042 RMS(Int)= 0.00066630 Iteration 2 RMS(Cart)= 0.00084715 RMS(Int)= 0.00018352 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00064 0.00000 -0.00071 -0.00075 2.61059 R2 4.05653 0.00021 0.00000 -0.01257 -0.01262 4.04391 R3 2.03009 -0.00009 0.00000 -0.00037 -0.00037 2.02972 R4 2.02949 -0.00013 0.00000 0.00067 0.00067 2.03016 R5 2.61019 0.00003 0.00000 0.00192 0.00195 2.61215 R6 2.03246 0.00056 0.00000 0.00095 0.00095 2.03341 R7 4.04010 0.00027 0.00000 -0.01181 -0.01176 4.02834 R8 2.02906 0.00008 0.00000 0.00021 0.00021 2.02927 R9 2.02991 0.00010 0.00000 -0.00013 -0.00013 2.02978 R10 2.60929 0.00101 0.00000 0.00025 0.00023 2.60952 R11 2.02951 0.00010 0.00000 0.00035 0.00035 2.02986 R12 2.02919 0.00008 0.00000 0.00006 0.00006 2.02925 R13 2.61090 -0.00109 0.00000 0.00063 0.00065 2.61155 R14 2.03655 -0.00121 0.00000 -0.00079 -0.00079 2.03576 R15 2.03024 0.00000 0.00000 -0.00051 -0.00051 2.02973 R16 2.02890 0.00013 0.00000 0.00054 0.00054 2.02944 A1 1.80576 0.00003 0.00000 0.00013 -0.00063 1.80513 A2 2.07942 0.00020 0.00000 0.01076 0.01090 2.09033 A3 2.09184 -0.00069 0.00000 -0.01346 -0.01346 2.07839 A4 1.77059 -0.00009 0.00000 -0.00932 -0.00898 1.76161 A5 1.57473 0.00065 0.00000 0.01634 0.01665 1.59137 A6 1.99935 0.00019 0.00000 -0.00135 -0.00137 1.99797 A7 2.12731 0.00056 0.00000 -0.00970 -0.01002 2.11729 A8 2.04683 0.00003 0.00000 0.00423 0.00432 2.05115 A9 2.05255 -0.00063 0.00000 0.00349 0.00364 2.05619 A10 1.80537 -0.00025 0.00000 0.00485 0.00440 1.80977 A11 2.09422 -0.00048 0.00000 -0.00102 -0.00102 2.09320 A12 2.07326 0.00016 0.00000 -0.00053 -0.00047 2.07279 A13 1.74963 0.00078 0.00000 0.00900 0.00929 1.75892 A14 1.60086 -0.00008 0.00000 -0.00792 -0.00790 1.59296 A15 2.00041 0.00013 0.00000 -0.00176 -0.00177 1.99864 A16 1.80346 0.00005 0.00000 -0.00221 -0.00271 1.80075 A17 1.58632 0.00025 0.00000 0.00924 0.00933 1.59565 A18 1.76813 0.00015 0.00000 -0.00428 -0.00401 1.76412 A19 2.07351 -0.00006 0.00000 -0.00122 -0.00122 2.07229 A20 2.09250 -0.00025 0.00000 -0.00073 -0.00063 2.09187 A21 2.00059 0.00010 0.00000 0.00088 0.00085 2.00144 A22 2.11577 0.00047 0.00000 0.00555 0.00521 2.12099 A23 2.06046 -0.00079 0.00000 -0.00364 -0.00350 2.05696 A24 2.05288 0.00017 0.00000 -0.00170 -0.00157 2.05132 A25 1.79587 0.00005 0.00000 0.00411 0.00337 1.79924 A26 1.60738 -0.00053 0.00000 -0.00413 -0.00398 1.60341 A27 1.76807 -0.00055 0.00000 -0.00295 -0.00261 1.76546 A28 2.06300 0.00029 0.00000 0.01287 0.01294 2.07594 A29 2.09092 0.00048 0.00000 -0.00848 -0.00837 2.08255 A30 2.00654 -0.00027 0.00000 -0.00253 -0.00259 2.00395 D1 1.09814 0.00018 0.00000 0.03646 0.03633 1.13446 D2 -1.68001 0.00043 0.00000 0.04172 0.04173 -1.63827 D3 3.04484 0.00018 0.00000 0.03014 0.02993 3.07477 D4 0.26670 0.00043 0.00000 0.03539 0.03533 0.30203 D5 -0.61520 -0.00039 0.00000 0.02117 0.02123 -0.59397 D6 2.88985 -0.00014 0.00000 0.02643 0.02664 2.91648 D7 0.05579 -0.00011 0.00000 -0.06970 -0.06968 -0.01389 D8 -2.03111 -0.00027 0.00000 -0.08262 -0.08260 -2.11371 D9 2.22786 0.00021 0.00000 -0.07862 -0.07864 2.14922 D10 -2.10864 -0.00031 0.00000 -0.07769 -0.07766 -2.18630 D11 2.08765 -0.00047 0.00000 -0.09060 -0.09058 1.99707 D12 0.06343 0.00002 0.00000 -0.08660 -0.08662 -0.02318 D13 2.16503 -0.00064 0.00000 -0.07906 -0.07903 2.08599 D14 0.07812 -0.00080 0.00000 -0.09198 -0.09195 -0.01382 D15 -1.94609 -0.00032 0.00000 -0.08798 -0.08799 -2.03408 D16 -1.14245 0.00012 0.00000 0.02010 0.02040 -1.12204 D17 -3.06983 -0.00044 0.00000 0.00594 0.00616 -3.06366 D18 0.59571 -0.00007 0.00000 0.01340 0.01348 0.60919 D19 1.63456 0.00000 0.00000 0.01496 0.01510 1.64967 D20 -0.29282 -0.00056 0.00000 0.00080 0.00086 -0.29195 D21 -2.91047 -0.00019 0.00000 0.00826 0.00818 -2.90229 D22 0.03303 0.00003 0.00000 -0.04910 -0.04907 -0.01604 D23 2.12614 0.00005 0.00000 -0.04810 -0.04813 2.07802 D24 -2.14387 0.00022 0.00000 -0.04557 -0.04559 -2.18946 D25 2.20481 -0.00027 0.00000 -0.04464 -0.04457 2.16024 D26 -1.98527 -0.00025 0.00000 -0.04364 -0.04362 -2.02889 D27 0.02791 -0.00008 0.00000 -0.04111 -0.04108 -0.01318 D28 -2.06431 -0.00007 0.00000 -0.04707 -0.04701 -2.11132 D29 0.02880 -0.00005 0.00000 -0.04607 -0.04606 -0.01727 D30 2.04197 0.00012 0.00000 -0.04353 -0.04352 1.99845 D31 1.12747 -0.00038 0.00000 0.02039 0.02015 1.14762 D32 -1.65855 0.00008 0.00000 0.02016 0.02008 -1.63847 D33 -0.59238 -0.00069 0.00000 0.01113 0.01109 -0.58128 D34 2.90479 -0.00023 0.00000 0.01090 0.01102 2.91581 D35 3.07577 -0.00027 0.00000 0.01311 0.01292 3.08870 D36 0.28975 0.00018 0.00000 0.01288 0.01285 0.30260 D37 -1.16842 0.00054 0.00000 0.03613 0.03631 -1.13211 D38 0.56849 0.00004 0.00000 0.03780 0.03781 0.60630 D39 -3.11053 0.00096 0.00000 0.04089 0.04110 -3.06942 D40 1.61908 -0.00010 0.00000 0.03597 0.03600 1.65508 D41 -2.92719 -0.00060 0.00000 0.03764 0.03750 -2.88970 D42 -0.32302 0.00031 0.00000 0.04072 0.04079 -0.28223 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.118595 0.001800 NO RMS Displacement 0.038956 0.001200 NO Predicted change in Energy=-1.823958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207584 3.802262 1.451965 2 6 0 1.928143 2.472902 1.703295 3 6 0 1.994955 1.522914 0.701408 4 6 0 0.462017 2.113567 -0.657046 5 6 0 -0.080917 3.230237 -0.052765 6 6 0 0.649991 4.391997 0.108282 7 1 0 2.088417 4.529243 2.233597 8 1 0 1.336459 2.244925 2.572657 9 1 0 -0.941733 3.091749 0.579960 10 1 0 1.359803 4.668694 -0.648864 11 1 0 0.216093 5.216549 0.642300 12 1 0 2.958812 4.049548 0.724878 13 1 0 1.704161 0.509230 0.903948 14 1 0 2.744165 1.627744 -0.061098 15 1 0 1.177276 2.250082 -1.446713 16 1 0 -0.113309 1.209387 -0.724692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381467 0.000000 3 C 2.409144 1.382288 0.000000 4 C 3.216616 2.801760 2.131705 0.000000 5 C 2.797974 2.773739 2.791589 1.380900 0.000000 6 C 2.139946 2.803688 3.223719 2.410873 1.381973 7 H 1.074082 2.129659 3.375553 4.103229 3.408941 8 H 2.107156 1.076036 2.111040 3.348564 3.142075 9 H 3.344162 3.143413 3.331686 2.111288 1.077277 10 H 2.425473 3.267593 3.481750 2.708276 2.121359 11 H 2.573286 3.403590 4.100095 3.373022 2.125268 12 H 1.074314 2.122591 2.704339 3.448437 3.242831 13 H 3.376066 2.131932 1.073843 2.559985 3.392003 14 H 2.702926 2.119733 1.074114 2.408190 3.247944 15 H 3.445741 3.245921 2.410766 1.074154 2.118217 16 H 4.104556 3.414545 2.564534 1.073833 2.129876 6 7 8 9 10 6 C 0.000000 7 H 2.569994 0.000000 8 H 3.339805 2.428686 0.000000 9 H 2.108722 3.739347 3.142946 0.000000 10 H 1.074087 2.976391 4.031550 3.048578 0.000000 11 H 1.073931 2.551512 3.716456 2.420583 1.809785 12 H 2.414149 1.806635 3.050079 4.019034 2.197120 13 H 4.101249 4.251603 2.435658 3.711486 4.453195 14 H 3.472082 3.756904 3.049462 4.017476 3.392536 15 H 2.698859 4.423736 4.022524 3.050575 2.553344 16 H 3.377200 4.961907 3.747889 2.435506 3.760667 11 12 13 14 15 11 H 0.000000 12 H 2.981815 0.000000 13 H 4.943851 3.760328 0.000000 14 H 4.445834 2.555184 1.806654 0.000000 15 H 3.753369 3.335829 2.972168 2.182286 0.000000 16 H 4.246707 4.427832 2.538875 2.963198 1.808306 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 -1.061134 1.209052 0.186820 2 6 0 -1.390665 0.010130 -0.415216 3 6 0 -1.072714 -1.200020 0.172290 4 6 0 1.058927 -1.210030 0.185254 5 6 0 1.382991 -0.011062 -0.418354 6 6 0 1.078746 1.200726 0.172284 7 1 0 -1.264693 2.133925 -0.319959 8 1 0 -1.575868 0.020342 -1.475144 9 1 0 1.566872 -0.015424 -1.479813 10 1 0 1.121356 1.282621 1.242397 11 1 0 1.286432 2.111156 -0.358103 12 1 0 -1.075693 1.276404 1.258922 13 1 0 -1.274696 -2.117576 -0.347743 14 1 0 -1.103401 -1.278581 1.243088 15 1 0 1.078822 -1.270323 1.257529 16 1 0 1.263961 -2.135317 -0.319645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393279 3.7685031 2.3871925 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 228.9813167519 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.000079 0.000422 0.014337 Ang= 1.64 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=4724533. 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) = -231.602734468 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000206531 0.000369917 0.000817159 2 6 0.001525826 0.000695396 -0.000601972 3 6 -0.000401040 -0.000602338 -0.000349107 4 6 0.000241357 -0.000678546 0.000591880 5 6 -0.001057594 0.002365178 -0.001873924 6 6 -0.002091428 -0.000971394 0.000617529 7 1 -0.000154854 -0.000234488 0.000127944 8 1 -0.000394507 -0.000193176 -0.000236904 9 1 0.001145779 -0.000541513 -0.000000686 10 1 0.000568343 -0.000232815 0.000428702 11 1 0.000312503 0.000394326 -0.000191789 12 1 0.000095479 -0.000586209 0.000017324 13 1 0.000332615 -0.000016953 0.000797304 14 1 0.000184237 0.000102425 0.000071871 15 1 -0.000337037 0.000097906 -0.000387276 16 1 -0.000176208 0.000032283 0.000171946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365178 RMS 0.000732355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855623 RMS 0.000343953 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 27 28 29 30 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17906 0.00302 0.01030 0.01508 0.01666 Eigenvalues --- 0.01905 0.03020 0.04028 0.04229 0.04582 Eigenvalues --- 0.04805 0.05407 0.05627 0.05846 0.06282 Eigenvalues --- 0.06630 0.07009 0.07358 0.07572 0.07687 Eigenvalues --- 0.08473 0.09274 0.11829 0.12391 0.15371 Eigenvalues --- 0.18020 0.18918 0.29076 0.30076 0.32924 Eigenvalues --- 0.34903 0.35061 0.35238 0.35524 0.35723 Eigenvalues --- 0.35887 0.35949 0.36055 0.40168 0.41144 Eigenvalues --- 0.44143 0.506321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58297 -0.53758 -0.23378 -0.23146 0.20344 R1 D35 D4 D42 D17 1 0.20077 -0.13591 0.12276 -0.11964 0.11615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.20077 -0.00030 -0.17906 2 R2 -0.58364 -0.53758 0.00023 0.00302 3 R3 0.00404 -0.00333 -0.00026 0.01030 4 R4 0.00296 -0.00106 0.00031 0.01508 5 R5 -0.05345 -0.23146 0.00017 0.01666 6 R6 -0.00005 -0.00377 0.00033 0.01905 7 R7 0.58181 0.58297 -0.00003 0.03020 8 R8 -0.00415 0.00093 -0.00012 0.04028 9 R9 -0.00306 0.00191 -0.00020 0.04229 10 R10 -0.05309 -0.23378 0.00010 0.04582 11 R11 -0.00306 0.00149 0.00082 0.04805 12 R12 -0.00415 0.00133 0.00011 0.05407 13 R13 0.05305 0.20344 0.00012 0.05627 14 R14 -0.00004 -0.00472 0.00016 0.05846 15 R15 0.00296 -0.00234 0.00060 0.06282 16 R16 0.00404 -0.00227 -0.00029 0.06630 17 A1 0.11033 0.08551 0.00040 0.07009 18 A2 -0.04466 -0.01779 -0.00017 0.07358 19 A3 -0.01369 -0.05137 0.00030 0.07572 20 A4 0.04272 -0.01325 0.00015 0.07687 21 A5 -0.00054 0.06125 0.00012 0.08473 22 A6 -0.02057 0.00081 -0.00004 0.09274 23 A7 0.00090 0.02528 0.00052 0.11829 24 A8 -0.00736 -0.00775 0.00015 0.12391 25 A9 0.00629 -0.03031 -0.00018 0.15371 26 A10 -0.10948 -0.09682 0.00007 0.18020 27 A11 0.04433 0.03665 0.00047 0.18918 28 A12 0.01473 0.03103 0.00035 0.29076 29 A13 -0.04238 -0.01651 0.00163 0.30076 30 A14 -0.00099 -0.00863 -0.00059 0.32924 31 A15 0.02072 -0.00444 -0.00002 0.34903 32 A16 -0.10918 -0.08950 0.00005 0.35061 33 A17 -0.00121 -0.02890 -0.00004 0.35238 34 A18 -0.04268 -0.02298 0.00009 0.35524 35 A19 0.01411 0.04028 -0.00014 0.35723 36 A20 0.04447 0.04161 0.00002 0.35887 37 A21 0.02085 -0.00989 -0.00011 0.35949 38 A22 -0.00119 0.02447 0.00011 0.36055 39 A23 0.00757 -0.01464 0.00117 0.40168 40 A24 -0.00655 -0.02327 0.00107 0.41144 41 A25 0.11044 0.09015 -0.00011 0.44143 42 A26 0.00002 0.03970 -0.00147 0.50632 43 A27 0.04313 -0.00592 0.000001000.00000 44 A28 -0.01536 -0.03053 0.000001000.00000 45 A29 -0.04393 -0.03279 0.000001000.00000 46 A30 -0.02130 -0.00085 0.000001000.00000 47 D1 0.05447 0.04209 0.000001000.00000 48 D2 0.05373 0.08743 0.000001000.00000 49 D3 0.16428 0.07742 0.000001000.00000 50 D4 0.16354 0.12276 0.000001000.00000 51 D5 -0.00669 -0.06529 0.000001000.00000 52 D6 -0.00743 -0.01995 0.000001000.00000 53 D7 -0.00055 0.00106 0.000001000.00000 54 D8 -0.00375 0.00574 0.000001000.00000 55 D9 0.01247 -0.00192 0.000001000.00000 56 D10 -0.01327 -0.00777 0.000001000.00000 57 D11 -0.01647 -0.00309 0.000001000.00000 58 D12 -0.00025 -0.01075 0.000001000.00000 59 D13 0.00307 -0.02077 0.000001000.00000 60 D14 -0.00013 -0.01609 0.000001000.00000 61 D15 0.01609 -0.02375 0.000001000.00000 62 D16 0.05686 0.04428 0.000001000.00000 63 D17 0.16640 0.11615 0.000001000.00000 64 D18 -0.00456 -0.01322 0.000001000.00000 65 D19 0.05483 0.00344 0.000001000.00000 66 D20 0.16437 0.07530 0.000001000.00000 67 D21 -0.00659 -0.05406 0.000001000.00000 68 D22 0.00044 0.00924 0.000001000.00000 69 D23 -0.00311 0.02824 0.000001000.00000 70 D24 0.01285 0.00871 0.000001000.00000 71 D25 -0.01256 0.00390 0.000001000.00000 72 D26 -0.01611 0.02291 0.000001000.00000 73 D27 -0.00015 0.00337 0.000001000.00000 74 D28 0.00360 -0.00444 0.000001000.00000 75 D29 0.00006 0.01456 0.000001000.00000 76 D30 0.01601 -0.00497 0.000001000.00000 77 D31 -0.05691 -0.06374 0.000001000.00000 78 D32 -0.05510 -0.01601 0.000001000.00000 79 D33 0.00464 0.01049 0.000001000.00000 80 D34 0.00644 0.05822 0.000001000.00000 81 D35 -0.16618 -0.13591 0.000001000.00000 82 D36 -0.16438 -0.08818 0.000001000.00000 83 D37 -0.05513 -0.03398 0.000001000.00000 84 D38 0.00613 0.05729 0.000001000.00000 85 D39 -0.16439 -0.07369 0.000001000.00000 86 D40 -0.05418 -0.07993 0.000001000.00000 87 D41 0.00708 0.01134 0.000001000.00000 88 D42 -0.16344 -0.11964 0.000001000.00000 RFO step: Lambda0=5.193537919D-07 Lambda=-8.88219404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01022031 RMS(Int)= 0.00005405 Iteration 2 RMS(Cart)= 0.00006251 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00060 0.00000 -0.00061 -0.00061 2.60998 R2 4.04391 0.00079 0.00000 0.00109 0.00109 4.04500 R3 2.02972 -0.00005 0.00000 -0.00021 -0.00021 2.02951 R4 2.03016 -0.00008 0.00000 -0.00018 -0.00018 2.02998 R5 2.61215 -0.00002 0.00000 -0.00010 -0.00009 2.61205 R6 2.03341 0.00007 0.00000 0.00152 0.00152 2.03493 R7 4.02834 0.00076 0.00000 0.00753 0.00754 4.03588 R8 2.02927 0.00008 0.00000 0.00021 0.00021 2.02948 R9 2.02978 0.00009 0.00000 0.00022 0.00022 2.03000 R10 2.60952 0.00053 0.00000 0.00267 0.00267 2.61219 R11 2.02986 0.00007 0.00000 0.00010 0.00010 2.02996 R12 2.02925 0.00006 0.00000 0.00016 0.00016 2.02941 R13 2.61155 -0.00084 0.00000 -0.00272 -0.00272 2.60883 R14 2.03576 -0.00085 0.00000 -0.00212 -0.00212 2.03363 R15 2.02973 0.00001 0.00000 0.00014 0.00014 2.02987 R16 2.02944 0.00008 0.00000 -0.00002 -0.00002 2.02941 A1 1.80513 -0.00007 0.00000 0.00067 0.00063 1.80575 A2 2.09033 0.00006 0.00000 -0.00199 -0.00199 2.08834 A3 2.07839 -0.00041 0.00000 -0.00273 -0.00273 2.07566 A4 1.76161 0.00004 0.00000 0.00354 0.00356 1.76517 A5 1.59137 0.00024 0.00000 0.00145 0.00146 1.59283 A6 1.99797 0.00025 0.00000 0.00197 0.00196 1.99993 A7 2.11729 0.00086 0.00000 0.00564 0.00561 2.12290 A8 2.05115 -0.00015 0.00000 0.00112 0.00112 2.05227 A9 2.05619 -0.00074 0.00000 -0.00432 -0.00432 2.05187 A10 1.80977 -0.00025 0.00000 -0.00277 -0.00279 1.80698 A11 2.09320 -0.00043 0.00000 -0.00386 -0.00385 2.08934 A12 2.07279 0.00003 0.00000 0.00232 0.00232 2.07510 A13 1.75892 0.00068 0.00000 0.00521 0.00522 1.76415 A14 1.59296 0.00010 0.00000 -0.00176 -0.00176 1.59120 A15 1.99864 0.00016 0.00000 0.00146 0.00146 2.00010 A16 1.80075 0.00013 0.00000 0.00142 0.00140 1.80215 A17 1.59565 0.00008 0.00000 0.00239 0.00239 1.59804 A18 1.76412 0.00015 0.00000 -0.00071 -0.00069 1.76343 A19 2.07229 -0.00003 0.00000 -0.00014 -0.00014 2.07216 A20 2.09187 -0.00020 0.00000 -0.00204 -0.00204 2.08983 A21 2.00144 0.00005 0.00000 0.00073 0.00073 2.00217 A22 2.12099 0.00061 0.00000 -0.00088 -0.00090 2.12009 A23 2.05696 -0.00071 0.00000 -0.00435 -0.00435 2.05261 A24 2.05132 -0.00008 0.00000 0.00269 0.00268 2.05400 A25 1.79924 0.00012 0.00000 0.00109 0.00104 1.80028 A26 1.60341 -0.00061 0.00000 -0.00631 -0.00630 1.59711 A27 1.76546 0.00002 0.00000 -0.00777 -0.00775 1.75772 A28 2.07594 0.00009 0.00000 -0.00002 -0.00003 2.07591 A29 2.08255 0.00023 0.00000 0.00840 0.00840 2.09095 A30 2.00395 -0.00010 0.00000 -0.00225 -0.00231 2.00164 D1 1.13446 -0.00011 0.00000 -0.00904 -0.00904 1.12542 D2 -1.63827 0.00013 0.00000 -0.01549 -0.01549 -1.65377 D3 3.07477 -0.00008 0.00000 -0.00510 -0.00511 3.06966 D4 0.30203 0.00016 0.00000 -0.01155 -0.01156 0.29047 D5 -0.59397 -0.00021 0.00000 -0.01026 -0.01025 -0.60422 D6 2.91648 0.00003 0.00000 -0.01671 -0.01671 2.89978 D7 -0.01389 0.00008 0.00000 0.01770 0.01771 0.00381 D8 -2.11371 0.00014 0.00000 0.01935 0.01937 -2.09434 D9 2.14922 0.00039 0.00000 0.02416 0.02415 2.17337 D10 -2.18630 0.00003 0.00000 0.01814 0.01814 -2.16816 D11 1.99707 0.00009 0.00000 0.01979 0.01980 2.01687 D12 -0.02318 0.00033 0.00000 0.02460 0.02458 0.00140 D13 2.08599 -0.00029 0.00000 0.01539 0.01539 2.10138 D14 -0.01382 -0.00023 0.00000 0.01704 0.01705 0.00323 D15 -2.03408 0.00002 0.00000 0.02185 0.02183 -2.01225 D16 -1.12204 0.00019 0.00000 -0.00307 -0.00305 -1.12509 D17 -3.06366 -0.00027 0.00000 -0.00575 -0.00573 -3.06940 D18 0.60919 0.00017 0.00000 -0.00603 -0.00603 0.60316 D19 1.64967 0.00007 0.00000 0.00450 0.00451 1.65417 D20 -0.29195 -0.00039 0.00000 0.00183 0.00182 -0.29013 D21 -2.90229 0.00005 0.00000 0.00154 0.00153 -2.90076 D22 -0.01604 0.00006 0.00000 0.01051 0.01050 -0.00554 D23 2.07802 0.00007 0.00000 0.01128 0.01127 2.08929 D24 -2.18946 0.00016 0.00000 0.01248 0.01248 -2.17697 D25 2.16024 -0.00023 0.00000 0.00736 0.00736 2.16760 D26 -2.02889 -0.00021 0.00000 0.00813 0.00813 -2.02076 D27 -0.01318 -0.00013 0.00000 0.00934 0.00934 -0.00384 D28 -2.11132 0.00004 0.00000 0.00906 0.00906 -2.10226 D29 -0.01727 0.00005 0.00000 0.00983 0.00983 -0.00743 D30 1.99845 0.00014 0.00000 0.01104 0.01104 2.00949 D31 1.14762 -0.00057 0.00000 -0.00653 -0.00654 1.14108 D32 -1.63847 0.00003 0.00000 0.00099 0.00097 -1.63750 D33 -0.58128 -0.00074 0.00000 -0.01016 -0.01016 -0.59145 D34 2.91581 -0.00014 0.00000 -0.00264 -0.00265 2.91316 D35 3.08870 -0.00039 0.00000 -0.00738 -0.00738 3.08131 D36 0.30260 0.00022 0.00000 0.00014 0.00013 0.30273 D37 -1.13211 0.00057 0.00000 -0.00709 -0.00707 -1.13918 D38 0.60630 -0.00005 0.00000 -0.01394 -0.01395 0.59235 D39 -3.06942 0.00035 0.00000 -0.00213 -0.00210 -3.07152 D40 1.65508 -0.00016 0.00000 -0.01595 -0.01596 1.63912 D41 -2.88970 -0.00078 0.00000 -0.02281 -0.02283 -2.91253 D42 -0.28223 -0.00037 0.00000 -0.01099 -0.01099 -0.29322 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.031144 0.001800 NO RMS Displacement 0.010220 0.001200 NO Predicted change in Energy=-4.455304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200936 3.805285 1.457831 2 6 0 1.928832 2.473071 1.700156 3 6 0 1.999727 1.524575 0.697205 4 6 0 0.455720 2.112119 -0.656316 5 6 0 -0.083378 3.233756 -0.054580 6 6 0 0.652027 4.391603 0.101752 7 1 0 2.071937 4.525492 2.244008 8 1 0 1.342530 2.234292 2.571258 9 1 0 -0.939013 3.094939 0.583169 10 1 0 1.371705 4.655848 -0.650620 11 1 0 0.229059 5.225289 0.630304 12 1 0 2.958430 4.058573 0.739501 13 1 0 1.717537 0.509191 0.903952 14 1 0 2.744034 1.634528 -0.069533 15 1 0 1.163917 2.243755 -1.453217 16 1 0 -0.122084 1.208711 -0.713756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381143 0.000000 3 C 2.412608 1.382238 0.000000 4 C 3.222144 2.802376 2.135694 0.000000 5 C 2.798593 2.776100 2.797465 1.382311 0.000000 6 C 2.140522 2.804620 3.223463 2.410240 1.380533 7 H 1.073971 2.128071 3.376880 4.104682 3.405506 8 H 2.108222 1.076840 2.108952 3.349417 3.150741 9 H 3.336001 3.139891 3.333953 2.108919 1.076152 10 H 2.420051 3.255926 3.466398 2.703631 2.120113 11 H 2.567004 3.407127 4.103051 3.376181 2.129058 12 H 1.074221 2.120553 2.709621 3.464181 3.250151 13 H 3.377084 2.129651 1.073956 2.568267 3.403724 14 H 2.709240 2.121204 1.074229 2.410143 3.248386 15 H 3.462367 3.252913 2.416633 1.074208 2.119442 16 H 4.105412 3.410548 2.567619 1.073919 2.129980 6 7 8 9 10 6 C 0.000000 7 H 2.573583 0.000000 8 H 3.351007 2.426670 0.000000 9 H 2.108200 3.724337 3.146212 0.000000 10 H 1.074163 2.980971 4.030544 3.049277 0.000000 11 H 1.073918 2.547539 3.735396 2.430021 1.808499 12 H 2.416014 1.807602 3.048683 4.017846 2.192457 13 H 4.105114 4.248768 2.428274 3.721055 4.441966 14 H 3.465154 3.763224 3.049214 4.015426 3.368875 15 H 2.700595 4.438502 4.028448 3.048556 2.550594 16 H 3.375663 4.956120 3.740084 2.430481 3.757412 11 12 13 14 15 11 H 0.000000 12 H 2.970288 0.000000 13 H 4.952982 3.763638 0.000000 14 H 4.439418 2.564468 1.807692 0.000000 15 H 3.755604 3.364796 2.978498 2.186894 0.000000 16 H 4.250023 4.441085 2.547649 2.968329 1.808844 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 -1.067746 1.206478 0.179594 2 6 0 -1.390817 0.001002 -0.412022 3 6 0 -1.067231 -1.206130 0.178493 4 6 0 1.068462 -1.205746 0.178755 5 6 0 1.385274 -0.000338 -0.419079 6 6 0 1.072774 1.204490 0.178086 7 1 0 -1.274703 2.124604 -0.337733 8 1 0 -1.584578 0.001456 -1.471286 9 1 0 1.561618 -0.001338 -1.480684 10 1 0 1.101857 1.276624 1.249429 11 1 0 1.272836 2.124239 -0.338961 12 1 0 -1.090593 1.282130 1.250904 13 1 0 -1.273360 -2.124164 -0.339296 14 1 0 -1.089270 -1.282337 1.249789 15 1 0 1.097608 -1.273966 1.250398 16 1 0 1.274286 -2.125782 -0.335513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368528 3.7635110 2.3835213 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 228.9007000683 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000134 -0.000251 -0.002859 Ang= -0.33 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=4724519. 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) = -231.602776868 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000708146 -0.000406453 0.000705739 2 6 0.001073732 -0.000105988 0.000556253 3 6 -0.000495034 0.000031664 -0.000597313 4 6 -0.000006698 -0.000062500 0.000961743 5 6 -0.000204931 0.000399080 -0.001954148 6 6 -0.000552128 0.000182673 0.000753204 7 1 -0.000036403 -0.000069291 0.000074686 8 1 -0.000416385 0.000281275 -0.000722642 9 1 0.000237446 -0.000045838 0.000306023 10 1 0.000025614 -0.000160626 0.000001433 11 1 -0.000304016 -0.000034578 -0.000219852 12 1 -0.000179087 -0.000120035 -0.000243461 13 1 0.000194624 0.000011144 0.000317943 14 1 0.000188476 0.000093473 0.000197480 15 1 -0.000145672 -0.000061023 -0.000157606 16 1 -0.000087683 0.000067023 0.000020518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954148 RMS 0.000469773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849497 RMS 0.000195806 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 27 28 29 30 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17961 0.00278 0.01050 0.01504 0.01732 Eigenvalues --- 0.02167 0.02925 0.04000 0.04269 0.04580 Eigenvalues --- 0.04973 0.05416 0.05634 0.05852 0.06364 Eigenvalues --- 0.06655 0.07044 0.07357 0.07580 0.07694 Eigenvalues --- 0.08483 0.09274 0.11874 0.12401 0.15322 Eigenvalues --- 0.17935 0.18851 0.29024 0.29449 0.32945 Eigenvalues --- 0.34903 0.35062 0.35239 0.35524 0.35724 Eigenvalues --- 0.35887 0.35950 0.36056 0.39820 0.40886 Eigenvalues --- 0.44135 0.499461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58143 -0.53880 -0.23425 -0.23194 0.20378 R1 D35 D4 D17 D42 1 0.20148 -0.13155 0.12940 0.11374 -0.10357 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 0.20148 -0.00038 -0.17961 2 R2 -0.58348 -0.53880 0.00004 0.00278 3 R3 0.00405 -0.00327 -0.00002 0.01050 4 R4 0.00297 -0.00101 0.00011 0.01504 5 R5 -0.05347 -0.23194 -0.00011 0.01732 6 R6 -0.00003 -0.00345 0.00006 0.02167 7 R7 0.58216 0.58143 0.00010 0.02925 8 R8 -0.00413 0.00087 -0.00004 0.04000 9 R9 -0.00305 0.00163 -0.00003 0.04269 10 R10 -0.05299 -0.23425 -0.00006 0.04580 11 R11 -0.00305 0.00141 -0.00021 0.04973 12 R12 -0.00413 0.00119 0.00002 0.05416 13 R13 0.05286 0.20378 -0.00007 0.05634 14 R14 -0.00003 -0.00453 -0.00004 0.05852 15 R15 0.00297 -0.00238 -0.00012 0.06364 16 R16 0.00405 -0.00234 -0.00020 0.06655 17 A1 0.11051 0.08433 -0.00007 0.07044 18 A2 -0.04500 -0.01828 0.00003 0.07357 19 A3 -0.01416 -0.05092 -0.00001 0.07580 20 A4 0.04291 -0.01630 -0.00003 0.07694 21 A5 -0.00039 0.06605 0.00002 0.08483 22 A6 -0.02084 -0.00002 0.00008 0.09274 23 A7 0.00003 0.02188 -0.00023 0.11874 24 A8 -0.00686 -0.00822 -0.00004 0.12401 25 A9 0.00671 -0.02834 0.00003 0.15322 26 A10 -0.10967 -0.09840 0.00031 0.17935 27 A11 0.04486 0.03787 0.00026 0.18851 28 A12 0.01421 0.03176 0.00058 0.29024 29 A13 -0.04291 -0.01789 0.00069 0.29449 30 A14 -0.00047 -0.01035 0.00030 0.32945 31 A15 0.02075 -0.00403 0.00000 0.34903 32 A16 -0.10926 -0.09016 -0.00001 0.35062 33 A17 -0.00119 -0.03239 0.00001 0.35239 34 A18 -0.04277 -0.02215 0.00000 0.35524 35 A19 0.01476 0.04009 0.00004 0.35724 36 A20 0.04417 0.04299 0.00001 0.35887 37 A21 0.02103 -0.00910 0.00003 0.35950 38 A22 -0.00022 0.02439 -0.00003 0.36056 39 A23 0.00705 -0.01257 -0.00070 0.39820 40 A24 -0.00697 -0.02204 0.00045 0.40886 41 A25 0.11010 0.08886 0.00020 0.44135 42 A26 0.00005 0.04254 -0.00110 0.49946 43 A27 0.04258 -0.01089 0.000001000.00000 44 A28 -0.01442 -0.02919 0.000001000.00000 45 A29 -0.04336 -0.03172 0.000001000.00000 46 A30 -0.02063 0.00007 0.000001000.00000 47 D1 0.05455 0.04731 0.000001000.00000 48 D2 0.05360 0.09904 0.000001000.00000 49 D3 0.16438 0.07768 0.000001000.00000 50 D4 0.16343 0.12940 0.000001000.00000 51 D5 -0.00639 -0.06484 0.000001000.00000 52 D6 -0.00734 -0.01311 0.000001000.00000 53 D7 -0.00004 -0.00157 0.000001000.00000 54 D8 -0.00338 0.00185 0.000001000.00000 55 D9 0.01266 -0.00637 0.000001000.00000 56 D10 -0.01311 -0.00843 0.000001000.00000 57 D11 -0.01646 -0.00501 0.000001000.00000 58 D12 -0.00042 -0.01323 0.000001000.00000 59 D13 0.00331 -0.02157 0.000001000.00000 60 D14 -0.00004 -0.01815 0.000001000.00000 61 D15 0.01600 -0.02637 0.000001000.00000 62 D16 0.05623 0.04008 0.000001000.00000 63 D17 0.16573 0.11374 0.000001000.00000 64 D18 -0.00510 -0.02045 0.000001000.00000 65 D19 0.05449 -0.00766 0.000001000.00000 66 D20 0.16399 0.06600 0.000001000.00000 67 D21 -0.00684 -0.06819 0.000001000.00000 68 D22 -0.00004 0.00859 0.000001000.00000 69 D23 -0.00332 0.02589 0.000001000.00000 70 D24 0.01270 0.00639 0.000001000.00000 71 D25 -0.01300 0.00314 0.000001000.00000 72 D26 -0.01629 0.02043 0.000001000.00000 73 D27 -0.00027 0.00093 0.000001000.00000 74 D28 0.00322 -0.00541 0.000001000.00000 75 D29 -0.00007 0.01189 0.000001000.00000 76 D30 0.01595 -0.00761 0.000001000.00000 77 D31 -0.05677 -0.06087 0.000001000.00000 78 D32 -0.05500 -0.02442 0.000001000.00000 79 D33 0.00467 0.01794 0.000001000.00000 80 D34 0.00644 0.05440 0.000001000.00000 81 D35 -0.16601 -0.13155 0.000001000.00000 82 D36 -0.16423 -0.09509 0.000001000.00000 83 D37 -0.05511 -0.03504 0.000001000.00000 84 D38 0.00609 0.05913 0.000001000.00000 85 D39 -0.16498 -0.06898 0.000001000.00000 86 D40 -0.05410 -0.06963 0.000001000.00000 87 D41 0.00711 0.02454 0.000001000.00000 88 D42 -0.16397 -0.10357 0.000001000.00000 RFO step: Lambda0=7.998697840D-07 Lambda=-1.35811991D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226165 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60998 -0.00038 0.00000 0.00048 0.00048 2.61046 R2 4.04500 0.00085 0.00000 -0.00032 -0.00033 4.04468 R3 2.02951 0.00001 0.00000 0.00001 0.00001 2.02952 R4 2.02998 0.00001 0.00000 -0.00002 -0.00002 2.02996 R5 2.61205 -0.00009 0.00000 -0.00054 -0.00054 2.61151 R6 2.03493 -0.00042 0.00000 -0.00045 -0.00045 2.03448 R7 4.03588 0.00016 0.00000 -0.00037 -0.00037 4.03551 R8 2.02948 0.00000 0.00000 -0.00003 -0.00003 2.02945 R9 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R10 2.61219 -0.00028 0.00000 -0.00087 -0.00087 2.61132 R11 2.02996 0.00001 0.00000 0.00004 0.00004 2.03000 R12 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.60883 -0.00019 0.00000 0.00082 0.00082 2.60965 R14 2.03363 0.00000 0.00000 0.00039 0.00039 2.03402 R15 2.02987 -0.00002 0.00000 -0.00003 -0.00003 2.02984 R16 2.02941 -0.00002 0.00000 -0.00006 -0.00006 2.02935 A1 1.80575 -0.00012 0.00000 0.00041 0.00040 1.80616 A2 2.08834 -0.00004 0.00000 -0.00048 -0.00048 2.08785 A3 2.07566 0.00001 0.00000 0.00029 0.00029 2.07594 A4 1.76517 0.00006 0.00000 0.00094 0.00095 1.76612 A5 1.59283 -0.00007 0.00000 -0.00167 -0.00167 1.59116 A6 1.99993 0.00010 0.00000 0.00035 0.00035 2.00028 A7 2.12290 0.00036 0.00000 0.00013 0.00013 2.12303 A8 2.05227 -0.00022 0.00000 -0.00096 -0.00096 2.05131 A9 2.05187 -0.00021 0.00000 -0.00021 -0.00021 2.05166 A10 1.80698 0.00000 0.00000 0.00048 0.00048 1.80747 A11 2.08934 -0.00019 0.00000 -0.00012 -0.00012 2.08922 A12 2.07510 -0.00008 0.00000 -0.00059 -0.00059 2.07451 A13 1.76415 0.00016 0.00000 -0.00121 -0.00120 1.76294 A14 1.59120 0.00022 0.00000 0.00225 0.00225 1.59346 A15 2.00010 0.00009 0.00000 -0.00003 -0.00003 2.00007 A16 1.80215 0.00016 0.00000 0.00031 0.00031 1.80246 A17 1.59804 -0.00006 0.00000 0.00031 0.00031 1.59835 A18 1.76343 0.00009 0.00000 0.00006 0.00006 1.76349 A19 2.07216 0.00001 0.00000 0.00078 0.00078 2.07293 A20 2.08983 -0.00011 0.00000 -0.00071 -0.00071 2.08912 A21 2.00217 0.00000 0.00000 -0.00038 -0.00038 2.00179 A22 2.12009 0.00035 0.00000 0.00039 0.00038 2.12047 A23 2.05261 -0.00013 0.00000 0.00009 0.00008 2.05269 A24 2.05400 -0.00032 0.00000 -0.00185 -0.00185 2.05215 A25 1.80028 0.00003 0.00000 0.00011 0.00011 1.80040 A26 1.59711 -0.00018 0.00000 0.00150 0.00150 1.59861 A27 1.75772 0.00035 0.00000 0.00254 0.00254 1.76026 A28 2.07591 -0.00008 0.00000 -0.00145 -0.00145 2.07446 A29 2.09095 -0.00012 0.00000 -0.00124 -0.00124 2.08970 A30 2.00164 0.00010 0.00000 0.00068 0.00067 2.00231 D1 1.12542 -0.00011 0.00000 -0.00250 -0.00250 1.12292 D2 -1.65377 0.00019 0.00000 0.00079 0.00079 -1.65298 D3 3.06966 -0.00014 0.00000 -0.00127 -0.00127 3.06839 D4 0.29047 0.00015 0.00000 0.00202 0.00202 0.29249 D5 -0.60422 0.00004 0.00000 -0.00085 -0.00085 -0.60507 D6 2.89978 0.00034 0.00000 0.00244 0.00244 2.90221 D7 0.00381 -0.00009 0.00000 0.00303 0.00303 0.00684 D8 -2.09434 0.00004 0.00000 0.00409 0.00409 -2.09026 D9 2.17337 -0.00007 0.00000 0.00276 0.00276 2.17613 D10 -2.16816 -0.00003 0.00000 0.00300 0.00300 -2.16516 D11 2.01687 0.00010 0.00000 0.00405 0.00405 2.02093 D12 0.00140 0.00000 0.00000 0.00272 0.00272 0.00412 D13 2.10138 -0.00012 0.00000 0.00291 0.00291 2.10429 D14 0.00323 0.00001 0.00000 0.00397 0.00397 0.00720 D15 -2.01225 -0.00009 0.00000 0.00264 0.00264 -2.00961 D16 -1.12509 0.00003 0.00000 -0.00069 -0.00069 -1.12579 D17 -3.06940 -0.00008 0.00000 0.00053 0.00053 -3.06887 D18 0.60316 0.00026 0.00000 0.00208 0.00208 0.60524 D19 1.65417 -0.00027 0.00000 -0.00413 -0.00413 1.65004 D20 -0.29013 -0.00037 0.00000 -0.00291 -0.00291 -0.29304 D21 -2.90076 -0.00003 0.00000 -0.00136 -0.00136 -2.90212 D22 -0.00554 0.00006 0.00000 0.00318 0.00318 -0.00236 D23 2.08929 0.00007 0.00000 0.00413 0.00413 2.09342 D24 -2.17697 0.00007 0.00000 0.00382 0.00382 -2.17316 D25 2.16760 -0.00008 0.00000 0.00272 0.00272 2.17032 D26 -2.02076 -0.00007 0.00000 0.00367 0.00367 -2.01708 D27 -0.00384 -0.00007 0.00000 0.00336 0.00336 -0.00048 D28 -2.10226 0.00007 0.00000 0.00306 0.00306 -2.09920 D29 -0.00743 0.00009 0.00000 0.00401 0.00401 -0.00342 D30 2.00949 0.00009 0.00000 0.00370 0.00370 2.01318 D31 1.14108 -0.00037 0.00000 -0.00228 -0.00228 1.13880 D32 -1.63750 0.00002 0.00000 0.00236 0.00236 -1.63514 D33 -0.59145 -0.00040 0.00000 -0.00309 -0.00309 -0.59454 D34 2.91316 -0.00001 0.00000 0.00155 0.00155 2.91471 D35 3.08131 -0.00019 0.00000 -0.00233 -0.00233 3.07899 D36 0.30273 0.00020 0.00000 0.00231 0.00231 0.30505 D37 -1.13918 0.00042 0.00000 -0.00078 -0.00078 -1.13996 D38 0.59235 0.00020 0.00000 0.00060 0.00059 0.59295 D39 -3.07152 0.00001 0.00000 -0.00344 -0.00344 -3.07496 D40 1.63912 0.00007 0.00000 -0.00504 -0.00504 1.63409 D41 -2.91253 -0.00015 0.00000 -0.00366 -0.00366 -2.91619 D42 -0.29322 -0.00034 0.00000 -0.00770 -0.00770 -0.30092 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.007209 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-6.393135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200301 3.805298 1.459497 2 6 0 1.929399 2.472251 1.700033 3 6 0 2.000519 1.525373 0.695966 4 6 0 0.454745 2.111814 -0.655708 5 6 0 -0.082980 3.234141 -0.055083 6 6 0 0.653669 4.391728 0.101142 7 1 0 2.069821 4.524022 2.246790 8 1 0 1.341188 2.232969 2.569415 9 1 0 -0.936543 3.096309 0.585993 10 1 0 1.373237 4.653927 -0.652027 11 1 0 0.228898 5.226482 0.626489 12 1 0 2.957705 4.060578 0.741792 13 1 0 1.718782 0.509631 0.901477 14 1 0 2.745799 1.636469 -0.069680 15 1 0 1.161357 2.241218 -1.454409 16 1 0 -0.123981 1.208817 -0.710574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381398 0.000000 3 C 2.412665 1.381951 0.000000 4 C 3.223189 2.802505 2.135499 0.000000 5 C 2.798847 2.776793 2.797309 1.381853 0.000000 6 C 2.140350 2.805054 3.222392 2.410477 1.380965 7 H 1.073974 2.128010 3.376648 4.105084 3.405432 8 H 2.107655 1.076603 2.108370 3.346921 3.149379 9 H 3.332486 3.137540 3.332607 2.108728 1.076357 10 H 2.421309 3.255950 3.463874 2.702958 2.119600 11 H 2.569066 3.410277 4.103861 3.375825 2.128669 12 H 1.074210 2.120948 2.710271 3.466338 3.250196 13 H 3.377079 2.129302 1.073937 2.567023 3.403573 14 H 2.709201 2.120596 1.074243 2.412118 3.248810 15 H 3.466497 3.254807 2.416762 1.074229 2.119525 16 H 4.105266 3.409349 2.567501 1.073935 2.129152 6 7 8 9 10 6 C 0.000000 7 H 2.574256 0.000000 8 H 3.350416 2.425678 0.000000 9 H 2.107596 3.719520 3.141238 0.000000 10 H 1.074146 2.984165 4.029858 3.048597 0.000000 11 H 1.073888 2.551044 3.738084 2.428483 1.808848 12 H 2.414264 1.807799 3.048522 4.014879 2.192107 13 H 4.104348 4.248344 2.427857 3.720374 4.439365 14 H 3.463761 3.763103 3.048536 4.015057 3.365726 15 H 2.702255 4.442451 4.027849 3.048869 2.551446 16 H 3.375580 4.954730 3.735496 2.429808 3.756843 11 12 13 14 15 11 H 0.000000 12 H 2.969682 0.000000 13 H 4.954196 3.764260 0.000000 14 H 4.439329 2.565093 1.807670 0.000000 15 H 3.756517 3.370495 2.976459 2.189441 0.000000 16 H 4.248987 4.442825 2.546241 2.971409 1.808655 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 -1.070335 1.205020 0.178081 2 6 0 -1.391317 -0.002241 -0.411622 3 6 0 -1.064504 -1.207637 0.179989 4 6 0 1.070990 -1.204061 0.177201 5 6 0 1.385463 0.002363 -0.418756 6 6 0 1.070014 1.206414 0.179421 7 1 0 -1.279048 2.121638 -0.341217 8 1 0 -1.582913 -0.003235 -1.471038 9 1 0 1.558300 0.003891 -1.481145 10 1 0 1.099165 1.276337 1.250892 11 1 0 1.271986 2.126408 -0.336384 12 1 0 -1.092932 1.282635 1.249245 13 1 0 -1.268723 -2.126691 -0.336707 14 1 0 -1.087321 -1.282450 1.251381 15 1 0 1.102106 -1.275107 1.248627 16 1 0 1.277513 -2.122575 -0.339537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368847 3.7634741 2.3833622 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 228.9013447867 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000049 -0.000943 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.602785831 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000592707 -0.000401170 0.000497203 2 6 0.000766873 0.000277554 0.000440994 3 6 -0.000264667 -0.000186332 -0.000560232 4 6 0.000034075 -0.000368222 0.000681637 5 6 -0.000071423 0.000806907 -0.001201182 6 6 -0.000838464 -0.000131905 0.000454770 7 1 -0.000023457 -0.000032906 0.000037088 8 1 -0.000398616 0.000172767 -0.000497436 9 1 0.000177969 -0.000078650 0.000028350 10 1 0.000094994 -0.000030690 0.000047029 11 1 -0.000099765 0.000008014 -0.000060964 12 1 -0.000079425 -0.000145811 -0.000148370 13 1 0.000195860 -0.000011947 0.000309951 14 1 0.000080387 0.000101775 0.000064398 15 1 -0.000117495 -0.000010951 -0.000112472 16 1 -0.000049551 0.000031568 0.000019237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201182 RMS 0.000365280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655473 RMS 0.000156578 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 26 27 28 29 30 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18049 0.00315 0.01041 0.01567 0.01727 Eigenvalues --- 0.02377 0.02845 0.03957 0.04301 0.04557 Eigenvalues --- 0.05010 0.05429 0.05615 0.05857 0.06439 Eigenvalues --- 0.06609 0.07058 0.07352 0.07618 0.07702 Eigenvalues --- 0.08499 0.09265 0.11928 0.12422 0.15311 Eigenvalues --- 0.17731 0.18735 0.27937 0.29270 0.32950 Eigenvalues --- 0.34903 0.35062 0.35239 0.35524 0.35726 Eigenvalues --- 0.35887 0.35950 0.36058 0.39099 0.40748 Eigenvalues --- 0.44120 0.490341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58874 -0.53356 -0.23431 -0.23260 0.20198 R1 D4 D36 D35 D17 1 0.20072 0.12091 -0.11653 -0.11353 0.10858 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 0.20072 -0.00051 -0.18049 2 R2 -0.58340 -0.53356 0.00008 0.00315 3 R3 0.00406 -0.00311 -0.00007 0.01041 4 R4 0.00298 -0.00099 0.00012 0.01567 5 R5 -0.05342 -0.23260 -0.00020 0.01727 6 R6 -0.00003 -0.00264 -0.00004 0.02377 7 R7 0.58232 0.58874 0.00009 0.02845 8 R8 -0.00413 0.00077 -0.00005 0.03957 9 R9 -0.00304 0.00093 -0.00007 0.04301 10 R10 -0.05299 -0.23431 -0.00005 0.04557 11 R11 -0.00304 0.00110 -0.00004 0.05010 12 R12 -0.00413 0.00074 0.00000 0.05429 13 R13 0.05286 0.20198 -0.00008 0.05615 14 R14 -0.00003 -0.00542 -0.00003 0.05857 15 R15 0.00298 -0.00256 -0.00001 0.06439 16 R16 0.00406 -0.00249 -0.00008 0.06609 17 A1 0.11040 0.07978 -0.00001 0.07058 18 A2 -0.04501 -0.01913 0.00001 0.07352 19 A3 -0.01413 -0.04892 -0.00010 0.07618 20 A4 0.04295 -0.02265 -0.00002 0.07702 21 A5 -0.00030 0.07832 0.00004 0.08499 22 A6 -0.02081 -0.00142 0.00007 0.09265 23 A7 -0.00013 0.02076 0.00002 0.11928 24 A8 -0.00673 -0.00640 0.00000 0.12422 25 A9 0.00676 -0.02502 0.00001 0.15311 26 A10 -0.10979 -0.10343 0.00028 0.17731 27 A11 0.04489 0.03916 0.00027 0.18735 28 A12 0.01436 0.03645 0.00079 0.27937 29 A13 -0.04297 -0.01362 0.00035 0.29270 30 A14 -0.00036 -0.02446 0.00005 0.32950 31 A15 0.02084 -0.00234 0.00001 0.34903 32 A16 -0.10934 -0.09272 0.00000 0.35062 33 A17 -0.00104 -0.04093 0.00000 0.35239 34 A18 -0.04283 -0.02001 0.00001 0.35524 35 A19 0.01487 0.03519 -0.00001 0.35726 36 A20 0.04414 0.04931 -0.00001 0.35887 37 A21 0.02105 -0.00623 0.00001 0.35950 38 A22 0.00000 0.02163 0.00002 0.36058 39 A23 0.00691 -0.00745 -0.00066 0.39099 40 A24 -0.00701 -0.01227 0.00019 0.40748 41 A25 0.11007 0.08680 0.00011 0.44120 42 A26 0.00020 0.03821 -0.00063 0.49034 43 A27 0.04273 -0.02764 0.000001000.00000 44 A28 -0.01458 -0.02346 0.000001000.00000 45 A29 -0.04372 -0.02461 0.000001000.00000 46 A30 -0.02084 -0.00180 0.000001000.00000 47 D1 0.05471 0.06384 0.000001000.00000 48 D2 0.05368 0.10209 0.000001000.00000 49 D3 0.16448 0.08266 0.000001000.00000 50 D4 0.16344 0.12091 0.000001000.00000 51 D5 -0.00627 -0.06085 0.000001000.00000 52 D6 -0.00730 -0.02260 0.000001000.00000 53 D7 0.00011 -0.01469 0.000001000.00000 54 D8 -0.00326 -0.01580 0.000001000.00000 55 D9 0.01283 -0.01919 0.000001000.00000 56 D10 -0.01312 -0.01615 0.000001000.00000 57 D11 -0.01649 -0.01726 0.000001000.00000 58 D12 -0.00040 -0.02066 0.000001000.00000 59 D13 0.00330 -0.02997 0.000001000.00000 60 D14 -0.00007 -0.03108 0.000001000.00000 61 D15 0.01602 -0.03447 0.000001000.00000 62 D16 0.05599 0.03736 0.000001000.00000 63 D17 0.16558 0.10858 0.000001000.00000 64 D18 -0.00522 -0.04137 0.000001000.00000 65 D19 0.05433 0.00282 0.000001000.00000 66 D20 0.16392 0.07404 0.000001000.00000 67 D21 -0.00688 -0.07590 0.000001000.00000 68 D22 -0.00019 -0.00537 0.000001000.00000 69 D23 -0.00344 0.00383 0.000001000.00000 70 D24 0.01262 -0.01443 0.000001000.00000 71 D25 -0.01304 -0.00948 0.000001000.00000 72 D26 -0.01629 -0.00028 0.000001000.00000 73 D27 -0.00023 -0.01854 0.000001000.00000 74 D28 0.00320 -0.01902 0.000001000.00000 75 D29 -0.00004 -0.00981 0.000001000.00000 76 D30 0.01602 -0.02807 0.000001000.00000 77 D31 -0.05662 -0.04681 0.000001000.00000 78 D32 -0.05489 -0.04981 0.000001000.00000 79 D33 0.00479 0.04538 0.000001000.00000 80 D34 0.00651 0.04238 0.000001000.00000 81 D35 -0.16588 -0.11353 0.000001000.00000 82 D36 -0.16415 -0.11653 0.000001000.00000 83 D37 -0.05521 -0.03563 0.000001000.00000 84 D38 0.00593 0.05387 0.000001000.00000 85 D39 -0.16496 -0.05054 0.000001000.00000 86 D40 -0.05413 -0.03166 0.000001000.00000 87 D41 0.00701 0.05783 0.000001000.00000 88 D42 -0.16388 -0.04657 0.000001000.00000 RFO step: Lambda0=1.438572640D-06 Lambda=-1.25385107D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354783 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00041 0.00000 0.00026 0.00026 2.61072 R2 4.04468 0.00066 0.00000 -0.00318 -0.00318 4.04149 R3 2.02952 0.00001 0.00000 0.00000 0.00000 2.02951 R4 2.02996 0.00001 0.00000 0.00009 0.00009 2.03006 R5 2.61151 0.00014 0.00000 -0.00009 -0.00009 2.61141 R6 2.03448 -0.00022 0.00000 0.00000 0.00000 2.03449 R7 4.03551 0.00013 0.00000 0.00120 0.00120 4.03671 R8 2.02945 0.00002 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00002 0.00000 0.00010 0.00010 2.03013 R10 2.61132 0.00010 0.00000 0.00014 0.00014 2.61146 R11 2.03000 0.00001 0.00000 -0.00001 -0.00001 2.02999 R12 2.02944 0.00000 0.00000 0.00005 0.00005 2.02950 R13 2.60965 -0.00035 0.00000 0.00023 0.00023 2.60988 R14 2.03402 -0.00011 0.00000 0.00012 0.00012 2.03414 R15 2.02984 0.00002 0.00000 0.00018 0.00018 2.03002 R16 2.02935 0.00002 0.00000 0.00008 0.00008 2.02943 A1 1.80616 -0.00009 0.00000 0.00056 0.00056 1.80672 A2 2.08785 -0.00001 0.00000 0.00007 0.00008 2.08793 A3 2.07594 -0.00003 0.00000 -0.00087 -0.00087 2.07507 A4 1.76612 0.00000 0.00000 0.00032 0.00032 1.76644 A5 1.59116 0.00003 0.00000 0.00051 0.00051 1.59167 A6 2.00028 0.00008 0.00000 0.00007 0.00007 2.00035 A7 2.12303 0.00031 0.00000 0.00005 0.00005 2.12308 A8 2.05131 -0.00015 0.00000 -0.00054 -0.00054 2.05076 A9 2.05166 -0.00022 0.00000 -0.00108 -0.00108 2.05058 A10 1.80747 -0.00006 0.00000 -0.00067 -0.00067 1.80680 A11 2.08922 -0.00016 0.00000 0.00021 0.00021 2.08943 A12 2.07451 -0.00003 0.00000 -0.00067 -0.00067 2.07385 A13 1.76294 0.00020 0.00000 -0.00059 -0.00059 1.76235 A14 1.59346 0.00012 0.00000 0.00195 0.00195 1.59541 A15 2.00007 0.00007 0.00000 0.00015 0.00015 2.00021 A16 1.80246 0.00013 0.00000 0.00084 0.00083 1.80329 A17 1.59835 -0.00007 0.00000 -0.00025 -0.00025 1.59811 A18 1.76349 0.00009 0.00000 -0.00008 -0.00008 1.76341 A19 2.07293 -0.00001 0.00000 0.00138 0.00138 2.07431 A20 2.08912 -0.00007 0.00000 -0.00121 -0.00121 2.08791 A21 2.00179 0.00001 0.00000 -0.00040 -0.00040 2.00139 A22 2.12047 0.00031 0.00000 0.00100 0.00099 2.12146 A23 2.05269 -0.00022 0.00000 -0.00184 -0.00184 2.05085 A24 2.05215 -0.00016 0.00000 -0.00093 -0.00093 2.05122 A25 1.80040 0.00004 0.00000 0.00128 0.00128 1.80167 A26 1.59861 -0.00021 0.00000 0.00008 0.00008 1.59869 A27 1.76026 0.00019 0.00000 0.00115 0.00116 1.76142 A28 2.07446 -0.00002 0.00000 -0.00032 -0.00032 2.07414 A29 2.08970 -0.00002 0.00000 -0.00053 -0.00053 2.08917 A30 2.00231 0.00003 0.00000 -0.00045 -0.00045 2.00186 D1 1.12292 -0.00002 0.00000 -0.00169 -0.00169 1.12123 D2 -1.65298 0.00019 0.00000 0.00334 0.00334 -1.64964 D3 3.06839 -0.00009 0.00000 -0.00086 -0.00086 3.06753 D4 0.29249 0.00012 0.00000 0.00417 0.00417 0.29666 D5 -0.60507 0.00001 0.00000 -0.00234 -0.00234 -0.60741 D6 2.90221 0.00021 0.00000 0.00269 0.00269 2.90491 D7 0.00684 -0.00009 0.00000 0.00370 0.00370 0.01054 D8 -2.09026 -0.00002 0.00000 0.00380 0.00380 -2.08646 D9 2.17613 -0.00002 0.00000 0.00410 0.00410 2.18022 D10 -2.16516 -0.00004 0.00000 0.00326 0.00326 -2.16191 D11 2.02093 0.00004 0.00000 0.00335 0.00335 2.02428 D12 0.00412 0.00003 0.00000 0.00365 0.00365 0.00777 D13 2.10429 -0.00012 0.00000 0.00303 0.00303 2.10732 D14 0.00720 -0.00005 0.00000 0.00313 0.00313 0.01032 D15 -2.00961 -0.00005 0.00000 0.00343 0.00343 -2.00618 D16 -1.12579 0.00001 0.00000 -0.00264 -0.00264 -1.12842 D17 -3.06887 -0.00012 0.00000 -0.00153 -0.00153 -3.07040 D18 0.60524 0.00011 0.00000 -0.00094 -0.00094 0.60430 D19 1.65004 -0.00018 0.00000 -0.00757 -0.00757 1.64248 D20 -0.29304 -0.00030 0.00000 -0.00646 -0.00646 -0.29950 D21 -2.90212 -0.00008 0.00000 -0.00587 -0.00587 -2.90799 D22 -0.00236 0.00006 0.00000 0.00620 0.00620 0.00385 D23 2.09342 0.00004 0.00000 0.00771 0.00771 2.10114 D24 -2.17316 0.00004 0.00000 0.00724 0.00724 -2.16592 D25 2.17032 -0.00006 0.00000 0.00592 0.00592 2.17624 D26 -2.01708 -0.00008 0.00000 0.00743 0.00743 -2.00965 D27 -0.00048 -0.00008 0.00000 0.00695 0.00695 0.00648 D28 -2.09920 0.00006 0.00000 0.00644 0.00644 -2.09276 D29 -0.00342 0.00005 0.00000 0.00795 0.00795 0.00453 D30 2.01318 0.00005 0.00000 0.00747 0.00747 2.02066 D31 1.13880 -0.00032 0.00000 -0.00574 -0.00574 1.13305 D32 -1.63514 -0.00005 0.00000 -0.00013 -0.00014 -1.63528 D33 -0.59454 -0.00030 0.00000 -0.00641 -0.00641 -0.60094 D34 2.91471 -0.00004 0.00000 -0.00080 -0.00080 2.91391 D35 3.07899 -0.00015 0.00000 -0.00583 -0.00583 3.07316 D36 0.30505 0.00011 0.00000 -0.00022 -0.00022 0.30483 D37 -1.13996 0.00037 0.00000 0.00056 0.00056 -1.13940 D38 0.59295 0.00013 0.00000 0.00132 0.00132 0.59426 D39 -3.07496 0.00012 0.00000 -0.00152 -0.00152 -3.07648 D40 1.63409 0.00009 0.00000 -0.00523 -0.00523 1.62886 D41 -2.91619 -0.00014 0.00000 -0.00447 -0.00448 -2.92067 D42 -0.30092 -0.00016 0.00000 -0.00731 -0.00731 -0.30823 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.012146 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-5.561357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198826 3.805653 1.461062 2 6 0 1.929627 2.471738 1.699470 3 6 0 2.002726 1.526437 0.694128 4 6 0 0.452657 2.110763 -0.654545 5 6 0 -0.082858 3.235408 -0.056119 6 6 0 0.655966 4.391650 0.100886 7 1 0 2.066073 4.523195 2.249050 8 1 0 1.337140 2.231243 2.565608 9 1 0 -0.934796 3.098196 0.587351 10 1 0 1.376877 4.652125 -0.651733 11 1 0 0.230780 5.227939 0.623538 12 1 0 2.958043 4.062148 0.745637 13 1 0 1.723680 0.509657 0.898158 14 1 0 2.748045 1.640758 -0.071083 15 1 0 1.156774 2.235677 -1.456150 16 1 0 -0.127644 1.208440 -0.704147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.412772 1.381901 0.000000 4 C 3.224523 2.802344 2.136135 0.000000 5 C 2.798767 2.777657 2.798770 1.381925 0.000000 6 C 2.138665 2.804237 3.221047 2.411318 1.381089 7 H 1.073972 2.128176 3.376737 4.105338 3.404424 8 H 2.107437 1.076603 2.107651 3.341588 3.146139 9 H 3.329182 3.135950 3.333296 2.107690 1.076420 10 H 2.419921 3.253886 3.460196 2.704202 2.119592 11 H 2.568569 3.411796 4.104375 3.376316 2.128493 12 H 1.074260 2.120576 2.710187 3.470645 3.251675 13 H 3.377309 2.129385 1.073935 2.567085 3.406456 14 H 2.708483 2.120187 1.074298 2.414568 3.249176 15 H 3.472870 3.257448 2.417096 1.074223 2.120433 16 H 4.104401 3.406709 2.568029 1.073963 2.128507 6 7 8 9 10 6 C 0.000000 7 H 2.572997 0.000000 8 H 3.347568 2.425819 0.000000 9 H 2.107177 3.714442 3.134773 0.000000 10 H 1.074242 2.984318 4.026603 3.048582 0.000000 11 H 1.073931 2.550932 3.738430 2.428102 1.808705 12 H 2.413262 1.807879 3.048251 4.013534 2.191073 13 H 4.104330 4.248604 2.427687 3.723524 4.436494 14 H 3.460315 3.762519 3.048190 4.015094 3.359403 15 H 2.706176 4.448379 4.025803 3.048689 2.556316 16 H 3.375640 4.951905 3.725992 2.427064 3.758364 11 12 13 14 15 11 H 0.000000 12 H 2.968491 0.000000 13 H 4.956445 3.763922 0.000000 14 H 4.437002 2.564033 1.807800 0.000000 15 H 3.759814 3.380597 2.973768 2.191913 0.000000 16 H 4.248245 4.446008 2.546189 2.976115 1.808440 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 -1.073020 1.203143 0.175523 2 6 0 -1.391069 -0.006131 -0.411962 3 6 0 -1.061928 -1.209594 0.182169 4 6 0 1.074183 -1.202490 0.174887 5 6 0 1.386555 0.006417 -0.417297 6 6 0 1.065629 1.208803 0.181603 7 1 0 -1.282739 2.118262 -0.346003 8 1 0 -1.577371 -0.009931 -1.472316 9 1 0 1.557329 0.009953 -1.480077 10 1 0 1.092357 1.277298 1.253326 11 1 0 1.268128 2.129905 -0.332102 12 1 0 -1.098699 1.282571 1.246534 13 1 0 -1.265083 -2.130281 -0.332030 14 1 0 -1.084474 -1.281412 1.253826 15 1 0 1.107423 -1.278963 1.245869 16 1 0 1.281036 -2.118295 -0.346562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359498 3.7642684 2.3831615 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 228.8992188757 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000030 0.000209 -0.001194 Ang= -0.14 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) = -231.602792688 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 0.000595997 -0.000243861 0.000232842 2 6 0.000213212 0.000069973 0.000251057 3 6 -0.000001343 -0.000064645 -0.000294582 4 6 -0.000094869 -0.000220590 0.000491918 5 6 0.000131299 0.000235746 -0.000693417 6 6 -0.000659167 0.000050850 0.000234490 7 1 -0.000027043 -0.000045379 0.000042048 8 1 -0.000184961 0.000126580 -0.000323729 9 1 0.000047035 0.000056804 -0.000104627 10 1 0.000001894 -0.000011699 0.000015464 11 1 -0.000024187 -0.000025520 0.000022949 12 1 -0.000047870 -0.000098713 -0.000077603 13 1 0.000110016 0.000012196 0.000268799 14 1 0.000009209 0.000072390 0.000003710 15 1 -0.000031395 0.000059185 -0.000031452 16 1 -0.000037828 0.000026684 -0.000037866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693417 RMS 0.000219549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479186 RMS 0.000103400 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 26 27 28 29 30 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17878 0.00311 0.00968 0.01555 0.01730 Eigenvalues --- 0.02400 0.02975 0.03906 0.04326 0.04546 Eigenvalues --- 0.04994 0.05444 0.05601 0.05865 0.06473 Eigenvalues --- 0.06614 0.07045 0.07360 0.07619 0.07702 Eigenvalues --- 0.08505 0.09236 0.11917 0.12440 0.15317 Eigenvalues --- 0.17299 0.18616 0.26805 0.29222 0.32961 Eigenvalues --- 0.34903 0.35062 0.35239 0.35524 0.35726 Eigenvalues --- 0.35887 0.35950 0.36057 0.38579 0.40732 Eigenvalues --- 0.44095 0.484271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.59063 -0.52784 -0.23447 -0.23426 0.20114 R1 D36 D17 A10 D4 1 0.20044 -0.12651 0.11416 -0.10648 0.10610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 0.20044 -0.00029 -0.17878 2 R2 -0.58312 -0.52784 0.00000 0.00311 3 R3 0.00408 -0.00287 -0.00010 0.00968 4 R4 0.00300 -0.00103 0.00007 0.01555 5 R5 -0.05328 -0.23447 0.00007 0.01730 6 R6 -0.00001 -0.00322 -0.00001 0.02400 7 R7 0.58269 0.59063 -0.00001 0.02975 8 R8 -0.00411 0.00064 -0.00001 0.03906 9 R9 -0.00302 0.00060 -0.00007 0.04326 10 R10 -0.05303 -0.23426 -0.00005 0.04546 11 R11 -0.00302 0.00090 0.00000 0.04994 12 R12 -0.00411 0.00053 0.00001 0.05444 13 R13 0.05291 0.20114 -0.00003 0.05601 14 R14 -0.00001 -0.00583 -0.00004 0.05865 15 R15 0.00300 -0.00261 0.00000 0.06473 16 R16 0.00408 -0.00269 0.00008 0.06614 17 A1 0.11014 0.07703 0.00002 0.07045 18 A2 -0.04495 -0.02300 0.00003 0.07360 19 A3 -0.01438 -0.04339 -0.00008 0.07619 20 A4 0.04294 -0.02533 -0.00003 0.07702 21 A5 0.00002 0.08358 0.00003 0.08505 22 A6 -0.02088 -0.00276 0.00004 0.09236 23 A7 -0.00040 0.02432 -0.00006 0.11917 24 A8 -0.00654 -0.00942 -0.00006 0.12440 25 A9 0.00689 -0.02270 0.00010 0.15317 26 A10 -0.10995 -0.10648 0.00030 0.17299 27 A11 0.04487 0.04223 0.00016 0.18616 28 A12 0.01440 0.04011 0.00053 0.26805 29 A13 -0.04300 -0.01816 0.00002 0.29222 30 A14 -0.00018 -0.02885 0.00003 0.32961 31 A15 0.02091 -0.00298 0.00000 0.34903 32 A16 -0.10961 -0.09339 0.00001 0.35062 33 A17 -0.00065 -0.04813 0.00001 0.35239 34 A18 -0.04293 -0.01524 0.00000 0.35524 35 A19 0.01495 0.03103 0.00000 0.35726 36 A20 0.04415 0.05306 0.00000 0.35887 37 A21 0.02104 -0.00447 0.00000 0.35950 38 A22 0.00036 0.01781 0.00001 0.36057 39 A23 0.00666 -0.00207 -0.00045 0.38579 40 A24 -0.00706 -0.00536 0.00010 0.40732 41 A25 0.10993 0.08409 0.00004 0.44095 42 A26 0.00028 0.03982 -0.00043 0.48427 43 A27 0.04289 -0.03326 0.000001000.00000 44 A28 -0.01458 -0.02578 0.000001000.00000 45 A29 -0.04409 -0.02027 0.000001000.00000 46 A30 -0.02093 -0.00075 0.000001000.00000 47 D1 0.05517 0.06565 0.000001000.00000 48 D2 0.05391 0.09440 0.000001000.00000 49 D3 0.16483 0.07735 0.000001000.00000 50 D4 0.16356 0.10610 0.000001000.00000 51 D5 -0.00585 -0.06536 0.000001000.00000 52 D6 -0.00712 -0.03661 0.000001000.00000 53 D7 0.00033 -0.01003 0.000001000.00000 54 D8 -0.00312 -0.00886 0.000001000.00000 55 D9 0.01300 -0.01304 0.000001000.00000 56 D10 -0.01300 -0.00501 0.000001000.00000 57 D11 -0.01645 -0.00384 0.000001000.00000 58 D12 -0.00033 -0.00802 0.000001000.00000 59 D13 0.00339 -0.01837 0.000001000.00000 60 D14 -0.00006 -0.01720 0.000001000.00000 61 D15 0.01606 -0.02138 0.000001000.00000 62 D16 0.05552 0.03661 0.000001000.00000 63 D17 0.16525 0.11416 0.000001000.00000 64 D18 -0.00552 -0.04787 0.000001000.00000 65 D19 0.05407 0.01054 0.000001000.00000 66 D20 0.16380 0.08810 0.000001000.00000 67 D21 -0.00697 -0.07394 0.000001000.00000 68 D22 -0.00036 -0.01133 0.000001000.00000 69 D23 -0.00353 -0.00875 0.000001000.00000 70 D24 0.01261 -0.02625 0.000001000.00000 71 D25 -0.01312 -0.01505 0.000001000.00000 72 D26 -0.01629 -0.01248 0.000001000.00000 73 D27 -0.00015 -0.02998 0.000001000.00000 74 D28 0.00315 -0.02680 0.000001000.00000 75 D29 -0.00002 -0.02423 0.000001000.00000 76 D30 0.01612 -0.04173 0.000001000.00000 77 D31 -0.05614 -0.03733 0.000001000.00000 78 D32 -0.05458 -0.06719 0.000001000.00000 79 D33 0.00516 0.06539 0.000001000.00000 80 D34 0.00672 0.03554 0.000001000.00000 81 D35 -0.16552 -0.09666 0.000001000.00000 82 D36 -0.16395 -0.12651 0.000001000.00000 83 D37 -0.05544 -0.04295 0.000001000.00000 84 D38 0.00570 0.04606 0.000001000.00000 85 D39 -0.16511 -0.05101 0.000001000.00000 86 D40 -0.05420 -0.01242 0.000001000.00000 87 D41 0.00693 0.07659 0.000001000.00000 88 D42 -0.16387 -0.02048 0.000001000.00000 RFO step: Lambda0=4.649417216D-07 Lambda=-4.91586016D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114118 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00022 0.00000 0.00018 0.00018 2.61090 R2 4.04149 0.00048 0.00000 -0.00055 -0.00055 4.04094 R3 2.02951 0.00000 0.00000 -0.00003 -0.00003 2.02948 R4 2.03006 -0.00001 0.00000 0.00000 0.00000 2.03006 R5 2.61141 -0.00003 0.00000 -0.00033 -0.00033 2.61109 R6 2.03449 -0.00019 0.00000 -0.00011 -0.00011 2.03438 R7 4.03671 0.00012 0.00000 0.00086 0.00086 4.03757 R8 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R9 2.03013 0.00001 0.00000 0.00000 0.00000 2.03013 R10 2.61146 -0.00005 0.00000 -0.00030 -0.00030 2.61116 R11 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R12 2.02950 0.00000 0.00000 0.00003 0.00003 2.02952 R13 2.60988 -0.00018 0.00000 0.00033 0.00033 2.61021 R14 2.03414 -0.00011 0.00000 -0.00002 -0.00002 2.03412 R15 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80672 -0.00007 0.00000 -0.00014 -0.00014 1.80658 A2 2.08793 -0.00004 0.00000 0.00033 0.00033 2.08826 A3 2.07507 0.00001 0.00000 -0.00087 -0.00087 2.07420 A4 1.76644 0.00001 0.00000 -0.00008 -0.00008 1.76636 A5 1.59167 0.00004 0.00000 0.00069 0.00069 1.59236 A6 2.00035 0.00006 0.00000 0.00030 0.00030 2.00066 A7 2.12308 0.00017 0.00000 -0.00061 -0.00061 2.12247 A8 2.05076 -0.00009 0.00000 0.00003 0.00003 2.05080 A9 2.05058 -0.00010 0.00000 0.00007 0.00007 2.05066 A10 1.80680 -0.00003 0.00000 -0.00025 -0.00025 1.80654 A11 2.08943 -0.00013 0.00000 -0.00009 -0.00009 2.08934 A12 2.07385 -0.00001 0.00000 -0.00041 -0.00041 2.07343 A13 1.76235 0.00014 0.00000 0.00045 0.00045 1.76280 A14 1.59541 0.00005 0.00000 0.00005 0.00005 1.59545 A15 2.00021 0.00007 0.00000 0.00039 0.00039 2.00060 A16 1.80329 0.00009 0.00000 0.00024 0.00024 1.80353 A17 1.59811 -0.00008 0.00000 -0.00030 -0.00030 1.59781 A18 1.76341 0.00009 0.00000 0.00023 0.00023 1.76364 A19 2.07431 -0.00003 0.00000 0.00055 0.00055 2.07486 A20 2.08791 -0.00004 0.00000 -0.00071 -0.00071 2.08720 A21 2.00139 0.00002 0.00000 0.00010 0.00010 2.00149 A22 2.12146 0.00021 0.00000 0.00089 0.00089 2.12235 A23 2.05085 -0.00010 0.00000 -0.00057 -0.00057 2.05028 A24 2.05122 -0.00013 0.00000 -0.00109 -0.00109 2.05013 A25 1.80167 0.00001 0.00000 0.00059 0.00059 1.80226 A26 1.59869 -0.00013 0.00000 0.00005 0.00005 1.59874 A27 1.76142 0.00011 0.00000 0.00077 0.00077 1.76218 A28 2.07414 -0.00004 0.00000 0.00010 0.00010 2.07424 A29 2.08917 0.00002 0.00000 -0.00069 -0.00069 2.08847 A30 2.00186 0.00002 0.00000 -0.00011 -0.00011 2.00175 D1 1.12123 0.00003 0.00000 0.00173 0.00173 1.12295 D2 -1.64964 0.00011 0.00000 0.00323 0.00323 -1.64641 D3 3.06753 -0.00003 0.00000 0.00168 0.00168 3.06921 D4 0.29666 0.00005 0.00000 0.00318 0.00318 0.29984 D5 -0.60741 0.00002 0.00000 0.00128 0.00128 -0.60613 D6 2.90491 0.00010 0.00000 0.00278 0.00278 2.90769 D7 0.01054 -0.00011 0.00000 -0.00211 -0.00211 0.00843 D8 -2.08646 -0.00003 0.00000 -0.00233 -0.00233 -2.08879 D9 2.18022 -0.00004 0.00000 -0.00232 -0.00232 2.17790 D10 -2.16191 -0.00003 0.00000 -0.00238 -0.00238 -2.16429 D11 2.02428 0.00004 0.00000 -0.00260 -0.00260 2.02168 D12 0.00777 0.00004 0.00000 -0.00259 -0.00259 0.00518 D13 2.10732 -0.00010 0.00000 -0.00284 -0.00284 2.10448 D14 0.01032 -0.00003 0.00000 -0.00306 -0.00306 0.00726 D15 -2.00618 -0.00003 0.00000 -0.00305 -0.00305 -2.00923 D16 -1.12842 -0.00002 0.00000 -0.00098 -0.00098 -1.12941 D17 -3.07040 -0.00011 0.00000 -0.00132 -0.00132 -3.07172 D18 0.60430 0.00001 0.00000 -0.00122 -0.00122 0.60308 D19 1.64248 -0.00010 0.00000 -0.00249 -0.00249 1.63998 D20 -0.29950 -0.00019 0.00000 -0.00283 -0.00283 -0.30234 D21 -2.90799 -0.00006 0.00000 -0.00273 -0.00273 -2.91071 D22 0.00385 0.00004 0.00000 0.00073 0.00073 0.00457 D23 2.10114 0.00000 0.00000 0.00125 0.00125 2.10239 D24 -2.16592 0.00002 0.00000 0.00132 0.00132 -2.16460 D25 2.17624 -0.00006 0.00000 0.00072 0.00072 2.17697 D26 -2.00965 -0.00010 0.00000 0.00125 0.00125 -2.00841 D27 0.00648 -0.00008 0.00000 0.00131 0.00131 0.00779 D28 -2.09276 0.00004 0.00000 0.00119 0.00119 -2.09157 D29 0.00453 0.00000 0.00000 0.00171 0.00171 0.00624 D30 2.02066 0.00002 0.00000 0.00178 0.00178 2.02243 D31 1.13305 -0.00020 0.00000 -0.00168 -0.00168 1.13138 D32 -1.63528 -0.00008 0.00000 0.00090 0.00090 -1.63438 D33 -0.60094 -0.00015 0.00000 -0.00165 -0.00165 -0.60259 D34 2.91391 -0.00003 0.00000 0.00093 0.00093 2.91484 D35 3.07316 -0.00005 0.00000 -0.00156 -0.00156 3.07160 D36 0.30483 0.00007 0.00000 0.00101 0.00101 0.30584 D37 -1.13940 0.00026 0.00000 0.00219 0.00219 -1.13721 D38 0.59426 0.00010 0.00000 0.00263 0.00263 0.59689 D39 -3.07648 0.00011 0.00000 0.00115 0.00115 -3.07533 D40 1.62886 0.00015 0.00000 -0.00028 -0.00028 1.62858 D41 -2.92067 -0.00001 0.00000 0.00017 0.00017 -2.92050 D42 -0.30823 -0.00001 0.00000 -0.00132 -0.00132 -0.30955 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004607 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-2.226122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199245 3.805441 1.460613 2 6 0 1.929234 2.471691 1.699578 3 6 0 2.003040 1.526487 0.694434 4 6 0 0.452712 2.110642 -0.654740 5 6 0 -0.082750 3.235528 -0.057083 6 6 0 0.655874 4.391870 0.101663 7 1 0 2.067685 4.523529 2.248281 8 1 0 1.334702 2.232041 2.564477 9 1 0 -0.934222 3.098016 0.586921 10 1 0 1.376392 4.653991 -0.650743 11 1 0 0.229517 5.227204 0.624900 12 1 0 2.958547 4.060290 0.744691 13 1 0 1.724628 0.509565 0.898595 14 1 0 2.748561 1.641566 -0.070468 15 1 0 1.157004 2.234478 -1.456373 16 1 0 -0.128254 1.208691 -0.703633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381629 0.000000 3 C 2.412294 1.381728 0.000000 4 C 3.224506 2.802372 2.136592 0.000000 5 C 2.799233 2.778018 2.799307 1.381768 0.000000 6 C 2.138373 2.803902 3.221282 2.411933 1.381264 7 H 1.073955 2.128446 3.376519 4.105812 3.405586 8 H 2.107496 1.076546 2.107497 3.340060 3.144636 9 H 3.329025 3.135230 3.332982 2.107182 1.076409 10 H 2.419700 3.254547 3.461715 2.705886 2.119802 11 H 2.568979 3.411278 4.104330 3.376425 2.128234 12 H 1.074259 2.120127 2.708446 3.469689 3.251547 13 H 3.376970 2.129173 1.073930 2.567891 3.407464 14 H 2.707086 2.119780 1.074300 2.415021 3.249187 15 H 3.473183 3.257704 2.417230 1.074233 2.120637 16 H 4.104184 3.406443 2.568657 1.073978 2.127949 6 7 8 9 10 6 C 0.000000 7 H 2.572648 0.000000 8 H 3.345314 2.426553 0.000000 9 H 2.106641 3.715326 3.131878 0.000000 10 H 1.074229 2.983161 4.025571 3.048246 0.000000 11 H 1.073936 2.551350 3.735558 2.426761 1.808635 12 H 2.413656 1.808041 3.048113 4.013043 2.191559 13 H 4.104830 4.248676 2.427783 3.723802 4.438241 14 H 3.460223 3.761104 3.048047 4.014511 3.360695 15 H 2.707942 4.448995 4.024776 3.048602 2.559534 16 H 3.375794 4.952181 3.723980 2.425832 3.759900 11 12 13 14 15 11 H 0.000000 12 H 2.970462 0.000000 13 H 4.956448 3.762166 0.000000 14 H 4.436881 2.561016 1.808023 0.000000 15 H 3.761427 3.379916 2.973784 2.192107 0.000000 16 H 4.247522 4.444953 2.547368 2.977305 1.808520 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 -1.072629 1.203285 0.175852 2 6 0 -1.390791 -0.005585 -0.412626 3 6 0 -1.062863 -1.208982 0.181909 4 6 0 1.073710 -1.203096 0.175154 5 6 0 1.387202 0.005682 -0.416336 6 6 0 1.065731 1.208816 0.181172 7 1 0 -1.282390 2.119009 -0.344560 8 1 0 -1.574412 -0.009047 -1.473391 9 1 0 1.557408 0.009081 -1.479197 10 1 0 1.092893 1.278878 1.252770 11 1 0 1.268918 2.129026 -0.333869 12 1 0 -1.098658 1.281003 1.246980 13 1 0 -1.266887 -2.129621 -0.332020 14 1 0 -1.085766 -1.279972 1.253616 15 1 0 1.106327 -1.280612 1.246090 16 1 0 1.280411 -2.118460 -0.347162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359827 3.7639818 2.3829969 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 228.8974452656 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000119 0.000199 Ang= 0.03 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) = -231.602796061 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 0.000476487 -0.000208901 0.000137157 2 6 0.000082547 0.000141540 0.000148955 3 6 0.000087797 -0.000110939 -0.000187525 4 6 -0.000191544 -0.000193542 0.000324821 5 6 0.000215227 0.000195606 -0.000357451 6 6 -0.000554568 0.000037146 0.000153658 7 1 -0.000054822 -0.000034781 0.000031893 8 1 -0.000087468 0.000083911 -0.000218922 9 1 -0.000040025 0.000041864 -0.000153301 10 1 0.000025822 -0.000009011 0.000003258 11 1 0.000008962 -0.000007089 0.000032036 12 1 -0.000015314 -0.000037666 -0.000038741 13 1 0.000051867 0.000011981 0.000193258 14 1 0.000003482 0.000020319 -0.000003285 15 1 -0.000021232 0.000070406 -0.000007065 16 1 0.000012782 -0.000000844 -0.000058746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554568 RMS 0.000162514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336638 RMS 0.000078058 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 26 27 28 29 30 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17561 0.00297 0.00896 0.01631 0.01687 Eigenvalues --- 0.02418 0.03054 0.03862 0.04294 0.04535 Eigenvalues --- 0.04993 0.05452 0.05608 0.05854 0.06485 Eigenvalues --- 0.06564 0.07044 0.07368 0.07600 0.07694 Eigenvalues --- 0.08502 0.09182 0.11927 0.12426 0.15190 Eigenvalues --- 0.16348 0.18506 0.25383 0.29207 0.32972 Eigenvalues --- 0.34903 0.35062 0.35239 0.35525 0.35726 Eigenvalues --- 0.35888 0.35950 0.36056 0.37930 0.40726 Eigenvalues --- 0.44081 0.478521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58639 -0.52707 -0.23644 -0.23430 0.20031 R13 D36 D17 D20 A10 1 0.20025 -0.13321 0.12351 0.10838 -0.10589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05326 0.20031 -0.00019 -0.17561 2 R2 -0.58306 -0.52707 -0.00004 0.00297 3 R3 0.00409 -0.00259 0.00012 0.00896 4 R4 0.00300 -0.00078 -0.00009 0.01631 5 R5 -0.05322 -0.23644 0.00007 0.01687 6 R6 -0.00001 -0.00477 0.00000 0.02418 7 R7 0.58280 0.58639 -0.00004 0.03054 8 R8 -0.00410 0.00059 -0.00004 0.03862 9 R9 -0.00302 0.00072 -0.00006 0.04294 10 R10 -0.05307 -0.23430 -0.00004 0.04535 11 R11 -0.00302 0.00070 0.00002 0.04993 12 R12 -0.00410 0.00053 0.00003 0.05452 13 R13 0.05298 0.20025 -0.00005 0.05608 14 R14 -0.00001 -0.00620 -0.00002 0.05854 15 R15 0.00300 -0.00269 0.00001 0.06485 16 R16 0.00409 -0.00268 0.00007 0.06564 17 A1 0.11005 0.07843 0.00002 0.07044 18 A2 -0.04491 -0.02391 0.00001 0.07368 19 A3 -0.01446 -0.03904 -0.00008 0.07600 20 A4 0.04292 -0.02814 -0.00001 0.07694 21 A5 0.00018 0.08617 0.00000 0.08502 22 A6 -0.02093 -0.00683 0.00006 0.09182 23 A7 -0.00036 0.02839 -0.00001 0.11927 24 A8 -0.00656 -0.01189 -0.00005 0.12426 25 A9 0.00689 -0.02053 -0.00016 0.15190 26 A10 -0.10995 -0.10589 0.00028 0.16348 27 A11 0.04484 0.04842 0.00011 0.18506 28 A12 0.01445 0.04119 0.00041 0.25383 29 A13 -0.04298 -0.02462 0.00006 0.29207 30 A14 -0.00023 -0.03019 0.00004 0.32972 31 A15 0.02094 -0.00692 0.00000 0.34903 32 A16 -0.10972 -0.09423 -0.00001 0.35062 33 A17 -0.00049 -0.05142 0.00000 0.35239 34 A18 -0.04301 -0.00980 0.00000 0.35525 35 A19 0.01490 0.02896 -0.00001 0.35726 36 A20 0.04423 0.05377 -0.00001 0.35888 37 A21 0.02103 -0.00386 0.00002 0.35950 38 A22 0.00034 0.01593 0.00001 0.36056 39 A23 0.00663 0.00057 -0.00032 0.37930 40 A24 -0.00699 0.00022 0.00006 0.40726 41 A25 0.10993 0.08031 0.00005 0.44081 42 A26 0.00026 0.04415 -0.00022 0.47852 43 A27 0.04298 -0.03457 0.000001000.00000 44 A28 -0.01463 -0.02751 0.000001000.00000 45 A29 -0.04424 -0.01950 0.000001000.00000 46 A30 -0.02098 0.00063 0.000001000.00000 47 D1 0.05531 0.05785 0.000001000.00000 48 D2 0.05399 0.07474 0.000001000.00000 49 D3 0.16494 0.06662 0.000001000.00000 50 D4 0.16362 0.08350 0.000001000.00000 51 D5 -0.00570 -0.07839 0.000001000.00000 52 D6 -0.00703 -0.06151 0.000001000.00000 53 D7 0.00034 -0.00040 0.000001000.00000 54 D8 -0.00312 0.00189 0.000001000.00000 55 D9 0.01304 -0.00455 0.000001000.00000 56 D10 -0.01297 0.00627 0.000001000.00000 57 D11 -0.01643 0.00856 0.000001000.00000 58 D12 -0.00027 0.00212 0.000001000.00000 59 D13 0.00340 -0.00318 0.000001000.00000 60 D14 -0.00006 -0.00089 0.000001000.00000 61 D15 0.01609 -0.00733 0.000001000.00000 62 D16 0.05547 0.04129 0.000001000.00000 63 D17 0.16518 0.12351 0.000001000.00000 64 D18 -0.00554 -0.04401 0.000001000.00000 65 D19 0.05406 0.02616 0.000001000.00000 66 D20 0.16377 0.10838 0.000001000.00000 67 D21 -0.00695 -0.05914 0.000001000.00000 68 D22 -0.00028 -0.01329 0.000001000.00000 69 D23 -0.00347 -0.01398 0.000001000.00000 70 D24 0.01270 -0.03094 0.000001000.00000 71 D25 -0.01310 -0.01273 0.000001000.00000 72 D26 -0.01629 -0.01342 0.000001000.00000 73 D27 -0.00012 -0.03038 0.000001000.00000 74 D28 0.00318 -0.02963 0.000001000.00000 75 D29 -0.00001 -0.03032 0.000001000.00000 76 D30 0.01616 -0.04728 0.000001000.00000 77 D31 -0.05596 -0.03069 0.000001000.00000 78 D32 -0.05446 -0.08049 0.000001000.00000 79 D33 0.00530 0.07722 0.000001000.00000 80 D34 0.00681 0.02742 0.000001000.00000 81 D35 -0.16537 -0.08340 0.000001000.00000 82 D36 -0.16386 -0.13321 0.000001000.00000 83 D37 -0.05548 -0.05161 0.000001000.00000 84 D38 0.00564 0.03974 0.000001000.00000 85 D39 -0.16511 -0.05570 0.000001000.00000 86 D40 -0.05420 -0.00174 0.000001000.00000 87 D41 0.00693 0.08961 0.000001000.00000 88 D42 -0.16383 -0.00582 0.000001000.00000 RFO step: Lambda0=2.024183483D-07 Lambda=-5.15196467D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235197 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 -0.00016 0.00000 -0.00015 -0.00015 2.61075 R2 4.04094 0.00034 0.00000 0.00012 0.00012 4.04106 R3 2.02948 0.00001 0.00000 -0.00003 -0.00003 2.02945 R4 2.03006 0.00001 0.00000 0.00003 0.00003 2.03009 R5 2.61109 0.00003 0.00000 0.00013 0.00013 2.61122 R6 2.03438 -0.00015 0.00000 -0.00011 -0.00011 2.03426 R7 4.03757 0.00013 0.00000 0.00109 0.00109 4.03866 R8 2.02943 0.00001 0.00000 0.00000 0.00000 2.02944 R9 2.03013 0.00001 0.00000 -0.00001 -0.00001 2.03013 R10 2.61116 0.00000 0.00000 -0.00001 -0.00001 2.61115 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.02952 0.00000 0.00000 -0.00002 -0.00002 2.02951 R13 2.61021 -0.00013 0.00000 0.00017 0.00017 2.61038 R14 2.03412 -0.00007 0.00000 0.00010 0.00010 2.03422 R15 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R16 2.02944 0.00001 0.00000 0.00004 0.00004 2.02949 A1 1.80658 -0.00006 0.00000 -0.00075 -0.00076 1.80582 A2 2.08826 -0.00004 0.00000 0.00070 0.00070 2.08896 A3 2.07420 0.00002 0.00000 -0.00069 -0.00069 2.07351 A4 1.76636 -0.00001 0.00000 -0.00090 -0.00090 1.76545 A5 1.59236 0.00004 0.00000 0.00104 0.00104 1.59340 A6 2.00066 0.00003 0.00000 0.00032 0.00032 2.00098 A7 2.12247 0.00016 0.00000 -0.00055 -0.00055 2.12192 A8 2.05080 -0.00008 0.00000 0.00007 0.00007 2.05087 A9 2.05066 -0.00009 0.00000 0.00002 0.00002 2.05068 A10 1.80654 -0.00005 0.00000 -0.00058 -0.00058 1.80597 A11 2.08934 -0.00008 0.00000 0.00001 0.00001 2.08935 A12 2.07343 0.00000 0.00000 -0.00035 -0.00035 2.07308 A13 1.76280 0.00010 0.00000 0.00050 0.00050 1.76330 A14 1.59545 0.00004 0.00000 0.00020 0.00020 1.59566 A15 2.00060 0.00004 0.00000 0.00030 0.00030 2.00090 A16 1.80353 0.00006 0.00000 0.00032 0.00032 1.80385 A17 1.59781 -0.00007 0.00000 -0.00023 -0.00023 1.59759 A18 1.76364 0.00007 0.00000 -0.00046 -0.00046 1.76318 A19 2.07486 -0.00003 0.00000 0.00027 0.00027 2.07513 A20 2.08720 -0.00001 0.00000 0.00003 0.00003 2.08723 A21 2.00149 0.00001 0.00000 -0.00012 -0.00012 2.00137 A22 2.12235 0.00017 0.00000 0.00102 0.00102 2.12337 A23 2.05028 -0.00011 0.00000 -0.00079 -0.00079 2.04948 A24 2.05013 -0.00007 0.00000 -0.00066 -0.00066 2.04947 A25 1.80226 0.00001 0.00000 0.00090 0.00090 1.80316 A26 1.59874 -0.00012 0.00000 -0.00134 -0.00134 1.59739 A27 1.76218 0.00007 0.00000 0.00105 0.00105 1.76323 A28 2.07424 -0.00002 0.00000 0.00066 0.00066 2.07490 A29 2.08847 0.00002 0.00000 -0.00072 -0.00072 2.08775 A30 2.00175 0.00001 0.00000 -0.00027 -0.00027 2.00148 D1 1.12295 0.00004 0.00000 0.00388 0.00388 1.12683 D2 -1.64641 0.00008 0.00000 0.00524 0.00524 -1.64117 D3 3.06921 -0.00003 0.00000 0.00256 0.00256 3.07177 D4 0.29984 0.00001 0.00000 0.00392 0.00392 0.30377 D5 -0.60613 0.00002 0.00000 0.00332 0.00332 -0.60281 D6 2.90769 0.00006 0.00000 0.00468 0.00469 2.91238 D7 0.00843 -0.00008 0.00000 -0.00499 -0.00499 0.00344 D8 -2.08879 -0.00003 0.00000 -0.00545 -0.00545 -2.09423 D9 2.17790 -0.00003 0.00000 -0.00499 -0.00499 2.17291 D10 -2.16429 -0.00002 0.00000 -0.00507 -0.00508 -2.16936 D11 2.02168 0.00004 0.00000 -0.00553 -0.00553 2.01615 D12 0.00518 0.00004 0.00000 -0.00508 -0.00508 0.00011 D13 2.10448 -0.00006 0.00000 -0.00553 -0.00554 2.09895 D14 0.00726 -0.00001 0.00000 -0.00599 -0.00599 0.00127 D15 -2.00923 0.00000 0.00000 -0.00554 -0.00554 -2.01477 D16 -1.12941 -0.00002 0.00000 -0.00079 -0.00079 -1.13020 D17 -3.07172 -0.00007 0.00000 -0.00102 -0.00102 -3.07274 D18 0.60308 0.00000 0.00000 -0.00101 -0.00101 0.60207 D19 1.63998 -0.00006 0.00000 -0.00214 -0.00214 1.63784 D20 -0.30234 -0.00011 0.00000 -0.00237 -0.00237 -0.30470 D21 -2.91071 -0.00004 0.00000 -0.00236 -0.00236 -2.91308 D22 0.00457 0.00002 0.00000 -0.00140 -0.00140 0.00317 D23 2.10239 -0.00002 0.00000 -0.00113 -0.00113 2.10126 D24 -2.16460 -0.00002 0.00000 -0.00137 -0.00137 -2.16597 D25 2.17697 -0.00004 0.00000 -0.00141 -0.00141 2.17556 D26 -2.00841 -0.00009 0.00000 -0.00114 -0.00114 -2.00955 D27 0.00779 -0.00009 0.00000 -0.00138 -0.00138 0.00641 D28 -2.09157 0.00002 0.00000 -0.00100 -0.00100 -2.09257 D29 0.00624 -0.00002 0.00000 -0.00073 -0.00073 0.00551 D30 2.02243 -0.00002 0.00000 -0.00096 -0.00096 2.02147 D31 1.13138 -0.00015 0.00000 -0.00099 -0.00099 1.13038 D32 -1.63438 -0.00010 0.00000 0.00045 0.00045 -1.63393 D33 -0.60259 -0.00009 0.00000 -0.00100 -0.00100 -0.60359 D34 2.91484 -0.00004 0.00000 0.00044 0.00044 2.91528 D35 3.07160 -0.00003 0.00000 -0.00132 -0.00132 3.07028 D36 0.30584 0.00002 0.00000 0.00012 0.00012 0.30596 D37 -1.13721 0.00020 0.00000 0.00388 0.00388 -1.13333 D38 0.59689 0.00006 0.00000 0.00304 0.00304 0.59994 D39 -3.07533 0.00009 0.00000 0.00228 0.00229 -3.07305 D40 1.62858 0.00014 0.00000 0.00241 0.00241 1.63099 D41 -2.92050 0.00000 0.00000 0.00157 0.00157 -2.91893 D42 -0.30955 0.00003 0.00000 0.00081 0.00081 -0.30873 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007428 0.001800 NO RMS Displacement 0.002352 0.001200 NO Predicted change in Energy=-2.476918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200819 3.805114 1.459161 2 6 0 1.928765 2.472134 1.699644 3 6 0 2.002906 1.525895 0.695406 4 6 0 0.453441 2.110826 -0.655336 5 6 0 -0.082867 3.235480 -0.058013 6 6 0 0.654707 4.392212 0.103518 7 1 0 2.071615 4.524695 2.245836 8 1 0 1.331712 2.234515 2.563291 9 1 0 -0.934802 3.096781 0.585213 10 1 0 1.374947 4.657570 -0.648060 11 1 0 0.226752 5.225636 0.628537 12 1 0 2.959404 4.057266 0.741498 13 1 0 1.723896 0.509287 0.900319 14 1 0 2.749169 1.640233 -0.068879 15 1 0 1.158639 2.234682 -1.456177 16 1 0 -0.127188 1.208703 -0.704847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381551 0.000000 3 C 2.411914 1.381796 0.000000 4 C 3.224134 2.802331 2.137169 0.000000 5 C 2.800272 2.778259 2.800138 1.381763 0.000000 6 C 2.138437 2.803131 3.222382 2.412693 1.381353 7 H 1.073941 2.128788 3.376589 4.106343 3.407578 8 H 2.107423 1.076486 2.107520 3.338596 3.142324 9 H 3.331312 3.135627 3.333160 2.106724 1.076461 10 H 2.418496 3.254929 3.465057 2.708345 2.120311 11 H 2.569973 3.409676 4.104543 3.376649 2.127894 12 H 1.074277 2.119647 2.706446 3.466933 3.251148 13 H 3.376719 2.129239 1.073931 2.568861 3.408067 14 H 2.705975 2.119621 1.074296 2.415731 3.250440 15 H 3.471540 3.257098 2.417535 1.074239 2.120801 16 H 4.104132 3.406579 2.568778 1.073968 2.127953 6 7 8 9 10 6 C 0.000000 7 H 2.571907 0.000000 8 H 3.341328 2.427582 0.000000 9 H 2.106350 3.719563 3.129438 0.000000 10 H 1.074258 2.979536 4.023163 3.048272 0.000000 11 H 1.073958 2.551567 3.729747 2.425512 1.808521 12 H 2.414712 1.808229 3.048071 4.013950 2.191287 13 H 4.105503 4.249097 2.428106 3.723317 4.441564 14 H 3.462640 3.759934 3.048061 4.015097 3.365748 15 H 2.709526 4.447762 4.023193 3.048439 2.563246 16 H 3.376321 4.953491 3.723091 2.425146 3.762223 11 12 13 14 15 11 H 0.000000 12 H 2.974094 0.000000 13 H 4.955729 3.760300 0.000000 14 H 4.438929 2.557920 1.808194 0.000000 15 H 3.763011 3.375551 2.974824 2.192659 0.000000 16 H 4.247227 4.442215 2.547990 2.977264 1.808447 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 -1.071056 1.204379 0.177294 2 6 0 -1.390129 -0.002927 -0.413711 3 6 0 -1.065572 -1.207527 0.180394 4 6 0 1.071592 -1.204791 0.176638 5 6 0 1.388123 0.003092 -0.415050 6 6 0 1.067377 1.207897 0.179680 7 1 0 -1.279720 2.121740 -0.340642 8 1 0 -1.570004 -0.004756 -1.475061 9 1 0 1.559418 0.004824 -1.477794 10 1 0 1.094628 1.281202 1.251087 11 1 0 1.271842 2.126407 -0.337929 12 1 0 -1.096656 1.278970 1.248672 13 1 0 -1.270765 -2.127343 -0.334545 14 1 0 -1.090304 -1.278941 1.252028 15 1 0 1.102348 -1.282030 1.247656 16 1 0 1.277195 -2.120811 -0.344938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355037 3.7634736 2.3826203 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 228.8873550263 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000255 0.000799 Ang= -0.10 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) = -231.602799262 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000362478 -0.000164763 0.000113833 2 6 0.000032491 0.000072306 -0.000025014 3 6 0.000055926 -0.000003758 -0.000082125 4 6 -0.000129731 -0.000123653 0.000232797 5 6 0.000203788 0.000048096 -0.000101079 6 6 -0.000444073 0.000071033 0.000000657 7 1 -0.000088144 -0.000048192 0.000030978 8 1 0.000023517 0.000040895 -0.000106835 9 1 -0.000046410 0.000058016 -0.000170051 10 1 -0.000007955 -0.000051009 -0.000013416 11 1 0.000033720 0.000000934 0.000026611 12 1 0.000010619 0.000003314 0.000017062 13 1 0.000000469 0.000024730 0.000144806 14 1 0.000008850 -0.000021919 -0.000002282 15 1 0.000000806 0.000079754 0.000005413 16 1 -0.000016349 0.000014218 -0.000071356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444073 RMS 0.000114495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286460 RMS 0.000059585 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 26 27 28 29 30 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17300 0.00287 0.00934 0.01637 0.01700 Eigenvalues --- 0.02345 0.03178 0.03747 0.04155 0.04507 Eigenvalues --- 0.04995 0.05420 0.05601 0.05841 0.06429 Eigenvalues --- 0.06485 0.07063 0.07372 0.07570 0.07693 Eigenvalues --- 0.08496 0.09097 0.11934 0.12377 0.14383 Eigenvalues --- 0.15697 0.18443 0.24308 0.29191 0.32985 Eigenvalues --- 0.34903 0.35063 0.35239 0.35525 0.35726 Eigenvalues --- 0.35888 0.35949 0.36055 0.37421 0.40729 Eigenvalues --- 0.44081 0.475031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.57510 -0.53655 -0.23833 -0.23462 0.20149 R13 D36 D17 D20 A10 1 0.20088 -0.13167 0.12739 0.11572 -0.10226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.20149 -0.00015 -0.17300 2 R2 -0.58301 -0.53655 -0.00005 0.00287 3 R3 0.00409 -0.00245 0.00001 0.00934 4 R4 0.00301 -0.00017 0.00007 0.01637 5 R5 -0.05316 -0.23833 0.00003 0.01700 6 R6 0.00000 -0.00635 -0.00004 0.02345 7 R7 0.58287 0.57510 -0.00001 0.03178 8 R8 -0.00410 0.00056 -0.00005 0.03747 9 R9 -0.00301 0.00120 -0.00008 0.04155 10 R10 -0.05312 -0.23462 -0.00002 0.04507 11 R11 -0.00301 0.00052 0.00001 0.04995 12 R12 -0.00410 0.00087 0.00003 0.05420 13 R13 0.05307 0.20088 -0.00003 0.05601 14 R14 0.00000 -0.00632 0.00002 0.05841 15 R15 0.00301 -0.00277 0.00007 0.06429 16 R16 0.00409 -0.00241 0.00001 0.06485 17 A1 0.10996 0.08354 0.00002 0.07063 18 A2 -0.04477 -0.01983 0.00001 0.07372 19 A3 -0.01448 -0.04058 -0.00007 0.07570 20 A4 0.04288 -0.03096 0.00002 0.07693 21 A5 0.00030 0.08937 0.00002 0.08496 22 A6 -0.02093 -0.01250 0.00005 0.09097 23 A7 -0.00019 0.02758 -0.00003 0.11934 24 A8 -0.00666 -0.01233 -0.00007 0.12377 25 A9 0.00683 -0.01812 0.00024 0.14383 26 A10 -0.10991 -0.10226 0.00013 0.15697 27 A11 0.04473 0.05664 0.00006 0.18443 28 A12 0.01454 0.03788 0.00028 0.24308 29 A13 -0.04293 -0.02975 -0.00003 0.29191 30 A14 -0.00033 -0.02932 0.00001 0.32985 31 A15 0.02097 -0.01212 0.00000 0.34903 32 A16 -0.10984 -0.09481 0.00000 0.35063 33 A17 -0.00031 -0.05067 0.00001 0.35239 34 A18 -0.04306 -0.00301 0.00000 0.35525 35 A19 0.01478 0.03116 0.00000 0.35726 36 A20 0.04433 0.04823 0.00000 0.35888 37 A21 0.02100 -0.00384 0.00001 0.35949 38 A22 0.00018 0.01792 0.00001 0.36055 39 A23 0.00666 -0.00086 -0.00022 0.37421 40 A24 -0.00686 0.00045 0.00004 0.40729 41 A25 0.10995 0.07718 0.00000 0.44081 42 A26 0.00020 0.05390 -0.00021 0.47503 43 A27 0.04304 -0.03237 0.000001000.00000 44 A28 -0.01460 -0.02721 0.000001000.00000 45 A29 -0.04440 -0.02479 0.000001000.00000 46 A30 -0.02096 0.00157 0.000001000.00000 47 D1 0.05541 0.04755 0.000001000.00000 48 D2 0.05406 0.06040 0.000001000.00000 49 D3 0.16506 0.05841 0.000001000.00000 50 D4 0.16371 0.07126 0.000001000.00000 51 D5 -0.00560 -0.09494 0.000001000.00000 52 D6 -0.00696 -0.08209 0.000001000.00000 53 D7 0.00023 0.00748 0.000001000.00000 54 D8 -0.00315 0.00722 0.000001000.00000 55 D9 0.01304 -0.00275 0.000001000.00000 56 D10 -0.01297 0.00884 0.000001000.00000 57 D11 -0.01635 0.00859 0.000001000.00000 58 D12 -0.00015 -0.00138 0.000001000.00000 59 D13 0.00334 0.00488 0.000001000.00000 60 D14 -0.00003 0.00462 0.000001000.00000 61 D15 0.01616 -0.00535 0.000001000.00000 62 D16 0.05550 0.04527 0.000001000.00000 63 D17 0.16518 0.12739 0.000001000.00000 64 D18 -0.00551 -0.03789 0.000001000.00000 65 D19 0.05410 0.03360 0.000001000.00000 66 D20 0.16378 0.11572 0.000001000.00000 67 D21 -0.00691 -0.04956 0.000001000.00000 68 D22 -0.00009 -0.00637 0.000001000.00000 69 D23 -0.00337 -0.00467 0.000001000.00000 70 D24 0.01282 -0.02057 0.000001000.00000 71 D25 -0.01300 0.00252 0.000001000.00000 72 D26 -0.01628 0.00422 0.000001000.00000 73 D27 -0.00009 -0.01167 0.000001000.00000 74 D28 0.00327 -0.02017 0.000001000.00000 75 D29 -0.00001 -0.01847 0.000001000.00000 76 D30 0.01618 -0.03436 0.000001000.00000 77 D31 -0.05575 -0.03236 0.000001000.00000 78 D32 -0.05430 -0.08436 0.000001000.00000 79 D33 0.00545 0.07432 0.000001000.00000 80 D34 0.00690 0.02232 0.000001000.00000 81 D35 -0.16525 -0.07966 0.000001000.00000 82 D36 -0.16381 -0.13167 0.000001000.00000 83 D37 -0.05550 -0.05565 0.000001000.00000 84 D38 0.00564 0.04559 0.000001000.00000 85 D39 -0.16510 -0.05774 0.000001000.00000 86 D40 -0.05417 -0.00391 0.000001000.00000 87 D41 0.00697 0.09732 0.000001000.00000 88 D42 -0.16377 -0.00600 0.000001000.00000 RFO step: Lambda0=1.225504020D-07 Lambda=-3.03212625D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245395 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 -0.00013 0.00000 -0.00024 -0.00024 2.61052 R2 4.04106 0.00029 0.00000 0.00147 0.00147 4.04253 R3 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02943 R4 2.03009 0.00000 0.00000 -0.00004 -0.00004 2.03005 R5 2.61122 -0.00005 0.00000 -0.00020 -0.00020 2.61101 R6 2.03426 -0.00011 0.00000 -0.00005 -0.00005 2.03421 R7 4.03866 0.00009 0.00000 0.00170 0.00170 4.04037 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03013 0.00001 0.00000 -0.00006 -0.00006 2.03007 R10 2.61115 -0.00005 0.00000 -0.00022 -0.00022 2.61093 R11 2.03002 0.00001 0.00000 0.00004 0.00004 2.03005 R12 2.02951 0.00000 0.00000 -0.00003 -0.00003 2.02948 R13 2.61038 -0.00012 0.00000 0.00005 0.00005 2.61043 R14 2.03422 -0.00007 0.00000 -0.00009 -0.00009 2.03413 R15 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R16 2.02949 0.00000 0.00000 -0.00003 -0.00003 2.02946 A1 1.80582 -0.00004 0.00000 -0.00096 -0.00096 1.80486 A2 2.08896 -0.00003 0.00000 -0.00008 -0.00008 2.08887 A3 2.07351 0.00002 0.00000 0.00015 0.00015 2.07366 A4 1.76545 0.00000 0.00000 -0.00066 -0.00066 1.76479 A5 1.59340 0.00003 0.00000 0.00073 0.00073 1.59413 A6 2.00098 0.00002 0.00000 0.00045 0.00045 2.00142 A7 2.12192 0.00012 0.00000 0.00055 0.00055 2.12247 A8 2.05087 -0.00006 0.00000 -0.00025 -0.00025 2.05062 A9 2.05068 -0.00006 0.00000 -0.00037 -0.00037 2.05031 A10 1.80597 -0.00003 0.00000 -0.00059 -0.00059 1.80538 A11 2.08935 -0.00006 0.00000 -0.00087 -0.00087 2.08848 A12 2.07308 0.00001 0.00000 0.00076 0.00076 2.07384 A13 1.76330 0.00006 0.00000 0.00049 0.00049 1.76379 A14 1.59566 0.00002 0.00000 -0.00029 -0.00029 1.59536 A15 2.00090 0.00003 0.00000 0.00038 0.00038 2.00128 A16 1.80385 0.00004 0.00000 0.00011 0.00011 1.80396 A17 1.59759 -0.00006 0.00000 -0.00045 -0.00045 1.59713 A18 1.76318 0.00007 0.00000 -0.00008 -0.00008 1.76310 A19 2.07513 -0.00002 0.00000 -0.00059 -0.00059 2.07454 A20 2.08723 -0.00002 0.00000 0.00059 0.00059 2.08782 A21 2.00137 0.00002 0.00000 0.00018 0.00018 2.00154 A22 2.12337 0.00011 0.00000 -0.00001 -0.00001 2.12336 A23 2.04948 -0.00007 0.00000 0.00014 0.00014 2.04963 A24 2.04947 -0.00004 0.00000 0.00013 0.00013 2.04960 A25 1.80316 0.00000 0.00000 0.00056 0.00056 1.80372 A26 1.59739 -0.00007 0.00000 -0.00130 -0.00130 1.59609 A27 1.76323 0.00005 0.00000 0.00059 0.00059 1.76382 A28 2.07490 -0.00002 0.00000 -0.00015 -0.00015 2.07476 A29 2.08775 0.00002 0.00000 0.00013 0.00013 2.08788 A30 2.00148 0.00002 0.00000 0.00005 0.00005 2.00153 D1 1.12683 0.00001 0.00000 0.00299 0.00299 1.12983 D2 -1.64117 0.00002 0.00000 0.00328 0.00328 -1.63788 D3 3.07177 -0.00004 0.00000 0.00145 0.00145 3.07321 D4 0.30377 -0.00003 0.00000 0.00173 0.00173 0.30550 D5 -0.60281 -0.00001 0.00000 0.00265 0.00265 -0.60016 D6 2.91238 0.00000 0.00000 0.00294 0.00294 2.91531 D7 0.00344 -0.00004 0.00000 -0.00396 -0.00396 -0.00052 D8 -2.09423 0.00001 0.00000 -0.00352 -0.00352 -2.09776 D9 2.17291 0.00000 0.00000 -0.00334 -0.00334 2.16956 D10 -2.16936 0.00001 0.00000 -0.00320 -0.00320 -2.17256 D11 2.01615 0.00006 0.00000 -0.00276 -0.00276 2.01339 D12 0.00011 0.00005 0.00000 -0.00258 -0.00258 -0.00248 D13 2.09895 -0.00002 0.00000 -0.00374 -0.00374 2.09520 D14 0.00127 0.00003 0.00000 -0.00331 -0.00331 -0.00204 D15 -2.01477 0.00002 0.00000 -0.00313 -0.00313 -2.01790 D16 -1.13020 0.00000 0.00000 0.00062 0.00062 -1.12958 D17 -3.07274 -0.00004 0.00000 0.00085 0.00085 -3.07189 D18 0.60207 0.00001 0.00000 0.00017 0.00017 0.60224 D19 1.63784 -0.00002 0.00000 0.00036 0.00036 1.63820 D20 -0.30470 -0.00005 0.00000 0.00059 0.00059 -0.30412 D21 -2.91308 0.00000 0.00000 -0.00009 -0.00009 -2.91317 D22 0.00317 0.00001 0.00000 -0.00365 -0.00365 -0.00048 D23 2.10126 -0.00003 0.00000 -0.00438 -0.00438 2.09688 D24 -2.16597 -0.00001 0.00000 -0.00431 -0.00431 -2.17028 D25 2.17556 -0.00004 0.00000 -0.00464 -0.00464 2.17091 D26 -2.00955 -0.00008 0.00000 -0.00537 -0.00537 -2.01492 D27 0.00641 -0.00007 0.00000 -0.00531 -0.00531 0.00111 D28 -2.09257 0.00000 0.00000 -0.00426 -0.00426 -2.09683 D29 0.00551 -0.00004 0.00000 -0.00499 -0.00499 0.00052 D30 2.02147 -0.00002 0.00000 -0.00492 -0.00492 2.01655 D31 1.13038 -0.00009 0.00000 0.00124 0.00124 1.13163 D32 -1.63393 -0.00009 0.00000 0.00043 0.00043 -1.63350 D33 -0.60359 -0.00004 0.00000 0.00191 0.00191 -0.60168 D34 2.91528 -0.00004 0.00000 0.00109 0.00109 2.91637 D35 3.07028 0.00002 0.00000 0.00150 0.00150 3.07178 D36 0.30596 0.00002 0.00000 0.00069 0.00069 0.30665 D37 -1.13333 0.00013 0.00000 0.00233 0.00234 -1.13099 D38 0.59994 0.00003 0.00000 0.00107 0.00107 0.60101 D39 -3.07305 0.00006 0.00000 0.00115 0.00115 -3.07190 D40 1.63099 0.00013 0.00000 0.00315 0.00315 1.63414 D41 -2.91893 0.00003 0.00000 0.00189 0.00189 -2.91704 D42 -0.30873 0.00006 0.00000 0.00197 0.00197 -0.30676 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007147 0.001800 NO RMS Displacement 0.002454 0.001200 NO Predicted change in Energy=-1.456015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202652 3.805047 1.457715 2 6 0 1.929102 2.472711 1.699357 3 6 0 2.002606 1.524927 0.696679 4 6 0 0.454352 2.111557 -0.656142 5 6 0 -0.083393 3.234997 -0.058096 6 6 0 0.652961 4.392318 0.105011 7 1 0 2.075017 4.525280 2.244029 8 1 0 1.331094 2.236866 2.562796 9 1 0 -0.936022 3.095078 0.583866 10 1 0 1.372634 4.659504 -0.646435 11 1 0 0.224390 5.224491 0.631482 12 1 0 2.960136 4.055873 0.738456 13 1 0 1.721374 0.509352 0.903693 14 1 0 2.749178 1.636450 -0.067677 15 1 0 1.161218 2.237542 -1.455202 16 1 0 -0.125385 1.209035 -0.708420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381426 0.000000 3 C 2.412082 1.381688 0.000000 4 C 3.223794 2.802445 2.138071 0.000000 5 C 2.801542 2.778463 2.800966 1.381646 0.000000 6 C 2.139214 2.802742 3.223902 2.412606 1.381381 7 H 1.073926 2.128613 3.376633 4.106531 3.409302 8 H 2.107133 1.076459 2.107173 3.338553 3.141036 9 H 3.334508 3.136972 3.333711 2.106672 1.076414 10 H 2.417947 3.254913 3.467908 2.708388 2.120230 11 H 2.571187 3.408620 4.105250 3.376568 2.127989 12 H 1.074257 2.119614 2.706344 3.464712 3.251369 13 H 3.376414 2.128618 1.073936 2.570115 3.407545 14 H 2.707087 2.119968 1.074266 2.416246 3.252522 15 H 3.467959 3.255180 2.417921 1.074258 2.120349 16 H 4.105018 3.408106 2.569520 1.073952 2.128193 6 7 8 9 10 6 C 0.000000 7 H 2.572026 0.000000 8 H 3.338644 2.427318 0.000000 9 H 2.106419 3.723973 3.129298 0.000000 10 H 1.074238 2.977606 4.021201 3.048108 0.000000 11 H 1.073944 2.552259 3.725677 2.425536 1.808520 12 H 2.416093 1.808460 3.048079 4.015853 2.191450 13 H 4.105706 4.248440 2.426777 3.721561 4.443903 14 H 3.466807 3.760826 3.048089 4.016565 3.371748 15 H 2.708441 4.444444 4.021588 3.048210 2.562167 16 H 3.376505 4.955421 3.725402 2.425756 3.762132 11 12 13 14 15 11 H 0.000000 12 H 2.976813 0.000000 13 H 4.954553 3.760273 0.000000 14 H 4.442681 2.558898 1.808395 0.000000 15 H 3.762149 3.369655 2.977382 2.192750 0.000000 16 H 4.247537 4.440538 2.549310 2.975961 1.808551 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 -1.069308 1.205987 0.178934 2 6 0 -1.389752 0.000121 -0.413974 3 6 0 -1.068699 -1.206095 0.178505 4 6 0 1.069372 -1.206252 0.178536 5 6 0 1.388711 0.000003 -0.414689 6 6 0 1.069906 1.206354 0.178012 7 1 0 -1.276718 2.124361 -0.337677 8 1 0 -1.567730 0.000150 -1.475618 9 1 0 1.561568 -0.000197 -1.477133 10 1 0 1.097525 1.281336 1.249274 11 1 0 1.275538 2.123707 -0.341156 12 1 0 -1.093923 1.278784 1.250439 13 1 0 -1.274740 -2.124078 -0.339369 14 1 0 -1.095111 -1.280114 1.249892 15 1 0 1.097639 -1.280831 1.249830 16 1 0 1.274570 -2.123829 -0.340423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355209 3.7619578 2.3819909 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 228.8731514885 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000186 0.000929 Ang= 0.11 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) = -231.602801189 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000220536 -0.000133705 0.000121039 2 6 0.000046241 0.000081120 -0.000028006 3 6 -0.000048231 -0.000038433 -0.000086729 4 6 -0.000053054 -0.000107872 0.000151149 5 6 0.000163909 0.000066870 -0.000012212 6 6 -0.000309457 0.000047962 -0.000043879 7 1 -0.000082400 -0.000017742 0.000008568 8 1 0.000062209 0.000032957 -0.000051433 9 1 -0.000061703 0.000041820 -0.000130946 10 1 -0.000000786 -0.000029318 -0.000016664 11 1 0.000020383 0.000001393 0.000021651 12 1 0.000033493 0.000014945 0.000035210 13 1 0.000016624 0.000003106 0.000062227 14 1 0.000021190 -0.000008750 0.000013777 15 1 -0.000012599 0.000029953 -0.000007103 16 1 -0.000016353 0.000015694 -0.000036650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309457 RMS 0.000081738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219165 RMS 0.000042801 Search for a saddle point. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 26 27 28 29 30 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17139 0.00324 0.00931 0.01614 0.01736 Eigenvalues --- 0.02267 0.03256 0.03612 0.04016 0.04505 Eigenvalues --- 0.05007 0.05398 0.05628 0.05830 0.06337 Eigenvalues --- 0.06481 0.07075 0.07364 0.07565 0.07695 Eigenvalues --- 0.08492 0.09053 0.11940 0.12322 0.13724 Eigenvalues --- 0.15581 0.18436 0.23956 0.29186 0.32995 Eigenvalues --- 0.34903 0.35063 0.35239 0.35525 0.35726 Eigenvalues --- 0.35888 0.35948 0.36055 0.37229 0.40737 Eigenvalues --- 0.44086 0.473391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.56391 -0.54617 -0.23902 -0.23461 0.20244 R13 D17 D36 D20 D5 1 0.20161 0.12873 -0.12647 0.11860 -0.10740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.20244 -0.00015 -0.17139 2 R2 -0.58301 -0.54617 -0.00002 0.00324 3 R3 0.00409 -0.00239 0.00003 0.00931 4 R4 0.00301 0.00032 -0.00004 0.01614 5 R5 -0.05316 -0.23902 0.00003 0.01736 6 R6 0.00000 -0.00725 -0.00005 0.02267 7 R7 0.58287 0.56391 0.00001 0.03256 8 R8 -0.00410 0.00057 -0.00007 0.03612 9 R9 -0.00301 0.00164 0.00003 0.04016 10 R10 -0.05311 -0.23461 -0.00002 0.04505 11 R11 -0.00301 0.00043 -0.00001 0.05007 12 R12 -0.00410 0.00119 -0.00003 0.05398 13 R13 0.05311 0.20161 0.00003 0.05628 14 R14 0.00000 -0.00620 0.00002 0.05830 15 R15 0.00301 -0.00280 0.00004 0.06337 16 R16 0.00409 -0.00213 0.00001 0.06481 17 A1 0.10996 0.08840 0.00001 0.07075 18 A2 -0.04468 -0.01568 0.00000 0.07364 19 A3 -0.01442 -0.04316 -0.00004 0.07565 20 A4 0.04293 -0.03250 0.00001 0.07695 21 A5 0.00027 0.09059 0.00002 0.08492 22 A6 -0.02091 -0.01669 0.00003 0.09053 23 A7 0.00003 0.02583 -0.00003 0.11940 24 A8 -0.00677 -0.01178 0.00006 0.12322 25 A9 0.00673 -0.01646 0.00017 0.13724 26 A10 -0.10990 -0.09832 0.00009 0.15581 27 A11 0.04462 0.06220 0.00005 0.18436 28 A12 0.01458 0.03432 0.00021 0.23956 29 A13 -0.04298 -0.03216 0.00002 0.29186 30 A14 -0.00032 -0.02803 0.00003 0.32995 31 A15 0.02095 -0.01612 0.00000 0.34903 32 A16 -0.10986 -0.09490 0.00000 0.35063 33 A17 -0.00030 -0.04785 0.00000 0.35239 34 A18 -0.04305 0.00061 0.00000 0.35525 35 A19 0.01465 0.03371 0.00000 0.35726 36 A20 0.04442 0.04317 0.00000 0.35888 37 A21 0.02097 -0.00437 0.00001 0.35948 38 A22 -0.00003 0.01973 0.00001 0.36055 39 A23 0.00677 -0.00308 -0.00015 0.37229 40 A24 -0.00675 -0.00120 0.00003 0.40737 41 A25 0.10995 0.07544 0.00002 0.44086 42 A26 0.00022 0.06174 -0.00008 0.47339 43 A27 0.04300 -0.02893 0.000001000.00000 44 A28 -0.01458 -0.02656 0.000001000.00000 45 A29 -0.04444 -0.03010 0.000001000.00000 46 A30 -0.02094 0.00182 0.000001000.00000 47 D1 0.05540 0.03862 0.000001000.00000 48 D2 0.05406 0.04970 0.000001000.00000 49 D3 0.16507 0.05294 0.000001000.00000 50 D4 0.16373 0.06403 0.000001000.00000 51 D5 -0.00563 -0.10740 0.000001000.00000 52 D6 -0.00696 -0.09632 0.000001000.00000 53 D7 0.00003 0.01244 0.000001000.00000 54 D8 -0.00323 0.00964 0.000001000.00000 55 D9 0.01299 -0.00283 0.000001000.00000 56 D10 -0.01303 0.00800 0.000001000.00000 57 D11 -0.01629 0.00520 0.000001000.00000 58 D12 -0.00007 -0.00728 0.000001000.00000 59 D13 0.00324 0.00828 0.000001000.00000 60 D14 -0.00002 0.00548 0.000001000.00000 61 D15 0.01620 -0.00700 0.000001000.00000 62 D16 0.05558 0.04916 0.000001000.00000 63 D17 0.16520 0.12873 0.000001000.00000 64 D18 -0.00550 -0.03140 0.000001000.00000 65 D19 0.05416 0.03902 0.000001000.00000 66 D20 0.16377 0.11860 0.000001000.00000 67 D21 -0.00692 -0.04154 0.000001000.00000 68 D22 0.00006 -0.00026 0.000001000.00000 69 D23 -0.00328 0.00499 0.000001000.00000 70 D24 0.01292 -0.01034 0.000001000.00000 71 D25 -0.01293 0.01537 0.000001000.00000 72 D26 -0.01627 0.02061 0.000001000.00000 73 D27 -0.00007 0.00529 0.000001000.00000 74 D28 0.00333 -0.01144 0.000001000.00000 75 D29 -0.00001 -0.00620 0.000001000.00000 76 D30 0.01618 -0.02152 0.000001000.00000 77 D31 -0.05565 -0.03554 0.000001000.00000 78 D32 -0.05423 -0.08114 0.000001000.00000 79 D33 0.00549 0.06688 0.000001000.00000 80 D34 0.00691 0.02128 0.000001000.00000 81 D35 -0.16523 -0.08087 0.000001000.00000 82 D36 -0.16381 -0.12647 0.000001000.00000 83 D37 -0.05550 -0.05709 0.000001000.00000 84 D38 0.00562 0.05259 0.000001000.00000 85 D39 -0.16511 -0.05974 0.000001000.00000 86 D40 -0.05415 -0.01188 0.000001000.00000 87 D41 0.00697 0.09780 0.000001000.00000 88 D42 -0.16376 -0.01453 0.000001000.00000 RFO step: Lambda0=1.290465700D-07 Lambda=-1.28296404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096540 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00009 0.00000 -0.00003 -0.00003 2.61049 R2 4.04253 0.00022 0.00000 0.00094 0.00094 4.04346 R3 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R5 2.61101 0.00002 0.00000 -0.00013 -0.00013 2.61088 R6 2.03421 -0.00008 0.00000 -0.00007 -0.00007 2.03414 R7 4.04037 0.00004 0.00000 0.00158 0.00158 4.04195 R8 2.02945 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03004 R10 2.61093 0.00001 0.00000 -0.00020 -0.00020 2.61073 R11 2.03005 0.00000 0.00000 0.00000 0.00000 2.03006 R12 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02943 R13 2.61043 -0.00008 0.00000 0.00008 0.00008 2.61051 R14 2.03413 -0.00003 0.00000 0.00000 0.00000 2.03412 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 A1 1.80486 -0.00003 0.00000 -0.00047 -0.00047 1.80438 A2 2.08887 -0.00001 0.00000 -0.00028 -0.00028 2.08859 A3 2.07366 0.00001 0.00000 0.00038 0.00038 2.07404 A4 1.76479 -0.00001 0.00000 -0.00058 -0.00058 1.76421 A5 1.59413 0.00003 0.00000 0.00059 0.00059 1.59472 A6 2.00142 0.00001 0.00000 0.00019 0.00019 2.00162 A7 2.12247 0.00010 0.00000 0.00071 0.00071 2.12318 A8 2.05062 -0.00006 0.00000 -0.00047 -0.00047 2.05015 A9 2.05031 -0.00004 0.00000 -0.00023 -0.00023 2.05008 A10 1.80538 -0.00002 0.00000 -0.00049 -0.00049 1.80488 A11 2.08848 -0.00002 0.00000 -0.00045 -0.00045 2.08803 A12 2.07384 -0.00001 0.00000 0.00048 0.00048 2.07432 A13 1.76379 0.00004 0.00000 0.00024 0.00024 1.76403 A14 1.59536 0.00002 0.00000 -0.00010 -0.00009 1.59527 A15 2.00128 0.00001 0.00000 0.00019 0.00019 2.00148 A16 1.80396 0.00003 0.00000 0.00016 0.00016 1.80412 A17 1.59713 -0.00004 0.00000 -0.00070 -0.00070 1.59643 A18 1.76310 0.00005 0.00000 -0.00008 -0.00008 1.76302 A19 2.07454 -0.00001 0.00000 -0.00032 -0.00032 2.07422 A20 2.08782 -0.00002 0.00000 0.00059 0.00059 2.08841 A21 2.00154 0.00001 0.00000 0.00000 0.00000 2.00154 A22 2.12336 0.00009 0.00000 0.00003 0.00003 2.12339 A23 2.04963 -0.00005 0.00000 0.00025 0.00025 2.04987 A24 2.04960 -0.00003 0.00000 0.00018 0.00018 2.04979 A25 1.80372 -0.00001 0.00000 0.00036 0.00036 1.80408 A26 1.59609 -0.00005 0.00000 -0.00089 -0.00089 1.59520 A27 1.76382 0.00004 0.00000 0.00022 0.00022 1.76404 A28 2.07476 -0.00001 0.00000 -0.00008 -0.00008 2.07468 A29 2.08788 0.00000 0.00000 0.00019 0.00019 2.08808 A30 2.00153 0.00001 0.00000 0.00001 0.00001 2.00153 D1 1.12983 -0.00001 0.00000 0.00099 0.00099 1.13082 D2 -1.63788 -0.00001 0.00000 0.00100 0.00100 -1.63688 D3 3.07321 -0.00005 0.00000 -0.00020 -0.00020 3.07301 D4 0.30550 -0.00004 0.00000 -0.00019 -0.00019 0.30531 D5 -0.60016 -0.00003 0.00000 0.00045 0.00045 -0.59971 D6 2.91531 -0.00002 0.00000 0.00046 0.00046 2.91577 D7 -0.00052 -0.00001 0.00000 -0.00110 -0.00110 -0.00162 D8 -2.09776 0.00001 0.00000 -0.00082 -0.00082 -2.09858 D9 2.16956 0.00001 0.00000 -0.00065 -0.00065 2.16892 D10 -2.17256 0.00001 0.00000 -0.00035 -0.00035 -2.17291 D11 2.01339 0.00003 0.00000 -0.00007 -0.00007 2.01331 D12 -0.00248 0.00003 0.00000 0.00010 0.00010 -0.00238 D13 2.09520 0.00000 0.00000 -0.00062 -0.00062 2.09459 D14 -0.00204 0.00002 0.00000 -0.00034 -0.00034 -0.00237 D15 -2.01790 0.00002 0.00000 -0.00017 -0.00017 -2.01807 D16 -1.12958 0.00001 0.00000 0.00025 0.00025 -1.12933 D17 -3.07189 -0.00002 0.00000 0.00051 0.00051 -3.07139 D18 0.60224 0.00002 0.00000 0.00000 0.00000 0.60224 D19 1.63820 0.00000 0.00000 0.00019 0.00019 1.63839 D20 -0.30412 -0.00003 0.00000 0.00045 0.00045 -0.30367 D21 -2.91317 0.00001 0.00000 -0.00006 -0.00006 -2.91322 D22 -0.00048 0.00000 0.00000 -0.00138 -0.00138 -0.00186 D23 2.09688 -0.00001 0.00000 -0.00189 -0.00189 2.09498 D24 -2.17028 -0.00001 0.00000 -0.00206 -0.00206 -2.17235 D25 2.17091 -0.00001 0.00000 -0.00198 -0.00198 2.16893 D26 -2.01492 -0.00003 0.00000 -0.00249 -0.00249 -2.01741 D27 0.00111 -0.00003 0.00000 -0.00266 -0.00266 -0.00155 D28 -2.09683 0.00001 0.00000 -0.00177 -0.00177 -2.09860 D29 0.00052 -0.00001 0.00000 -0.00228 -0.00228 -0.00176 D30 2.01655 -0.00001 0.00000 -0.00245 -0.00245 2.01410 D31 1.13163 -0.00006 0.00000 0.00024 0.00024 1.13186 D32 -1.63350 -0.00007 0.00000 -0.00117 -0.00117 -1.63468 D33 -0.60168 -0.00003 0.00000 0.00109 0.00109 -0.60060 D34 2.91637 -0.00004 0.00000 -0.00033 -0.00033 2.91605 D35 3.07178 0.00002 0.00000 0.00053 0.00053 3.07231 D36 0.30665 0.00000 0.00000 -0.00088 -0.00088 0.30577 D37 -1.13099 0.00008 0.00000 0.00089 0.00089 -1.13010 D38 0.60101 0.00002 0.00000 0.00002 0.00002 0.60103 D39 -3.07190 0.00004 0.00000 0.00027 0.00027 -3.07163 D40 1.63414 0.00009 0.00000 0.00231 0.00231 1.63645 D41 -2.91704 0.00003 0.00000 0.00144 0.00144 -2.91560 D42 -0.30676 0.00005 0.00000 0.00169 0.00169 -0.30507 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003627 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-5.770059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203544 3.805124 1.457234 2 6 0 1.929659 2.472893 1.698979 3 6 0 2.002808 1.524335 0.697104 4 6 0 0.454290 2.111827 -0.656363 5 6 0 -0.083799 3.234841 -0.058075 6 6 0 0.652230 4.392341 0.105584 7 1 0 2.075707 4.525277 2.243592 8 1 0 1.331466 2.237772 2.562441 9 1 0 -0.937336 3.094920 0.582674 10 1 0 1.371944 4.659928 -0.645689 11 1 0 0.223600 5.224229 0.632447 12 1 0 2.960815 4.056098 0.737810 13 1 0 1.720630 0.509249 0.905253 14 1 0 2.749257 1.634531 -0.067541 15 1 0 1.162007 2.238611 -1.454548 16 1 0 -0.124905 1.209051 -0.709791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381410 0.000000 3 C 2.412487 1.381617 0.000000 4 C 3.224040 2.802627 2.138908 0.000000 5 C 2.802378 2.778816 2.801795 1.381539 0.000000 6 C 2.139709 2.802680 3.224813 2.412568 1.381423 7 H 1.073928 2.128430 3.376773 4.106516 3.409745 8 H 2.106797 1.076422 2.106935 3.338562 3.140737 9 H 3.336820 3.138904 3.335308 2.106729 1.076412 10 H 2.417547 3.254479 3.468865 2.708324 2.120224 11 H 2.571830 3.408516 4.105969 3.376580 2.128140 12 H 1.074253 2.119827 2.707260 3.465050 3.252317 13 H 3.376489 2.128283 1.073941 2.571093 3.407758 14 H 2.708175 2.120184 1.074249 2.416898 3.253811 15 H 3.466588 3.254060 2.418004 1.074260 2.120057 16 H 4.105760 3.408915 2.570198 1.073931 2.128438 6 7 8 9 10 6 C 0.000000 7 H 2.571972 0.000000 8 H 3.337616 2.426569 0.000000 9 H 2.106570 3.725990 3.130758 0.000000 10 H 1.074245 2.976803 4.020022 3.048098 0.000000 11 H 1.073940 2.552376 3.724403 2.425739 1.808525 12 H 2.417092 1.808570 3.048011 4.017899 2.191617 13 H 4.106014 4.248024 2.426007 3.722168 4.444675 14 H 3.468863 3.761837 3.048087 4.018269 3.374058 15 H 2.707847 4.442964 4.020562 3.048078 2.561465 16 H 3.376701 4.956059 3.726497 2.426317 3.762076 11 12 13 14 15 11 H 0.000000 12 H 2.977915 0.000000 13 H 4.954449 3.761148 0.000000 14 H 4.444644 2.560729 1.808497 0.000000 15 H 3.761658 3.368293 2.978491 2.192730 0.000000 16 H 4.247907 4.441046 2.550311 2.975622 1.808535 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 -1.068733 1.206837 0.179346 2 6 0 -1.389641 0.001307 -0.413958 3 6 0 -1.070259 -1.205648 0.177750 4 6 0 1.068648 -1.206881 0.179180 5 6 0 1.389174 -0.001245 -0.414414 6 6 0 1.070975 1.205686 0.177529 7 1 0 -1.275099 2.125280 -0.337566 8 1 0 -1.566819 0.002123 -1.475698 9 1 0 1.563936 -0.002068 -1.476544 10 1 0 1.098138 1.281113 1.248778 11 1 0 1.277272 2.122715 -0.341938 12 1 0 -1.093478 1.279750 1.250836 13 1 0 -1.276676 -2.122742 -0.341557 14 1 0 -1.097307 -1.280975 1.249014 15 1 0 1.095422 -1.280350 1.250591 16 1 0 1.273632 -2.125189 -0.338524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351842 3.7605953 2.3812389 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 228.8551796694 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000140 0.000385 Ang= 0.05 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) = -231.602801968 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 0.000111118 -0.000105537 0.000089554 2 6 0.000044537 0.000075528 -0.000025636 3 6 -0.000064205 -0.000012733 -0.000040764 4 6 0.000028738 -0.000089219 0.000090094 5 6 0.000076461 0.000079594 0.000003377 6 6 -0.000168597 0.000014679 -0.000039966 7 1 -0.000045863 -0.000010290 0.000002600 8 1 0.000047788 0.000008738 -0.000023414 9 1 -0.000025680 0.000022899 -0.000087388 10 1 -0.000016604 -0.000020950 -0.000018596 11 1 0.000003267 -0.000006221 0.000013347 12 1 0.000025382 0.000007036 0.000028111 13 1 0.000021029 -0.000003678 0.000020121 14 1 0.000016928 0.000007091 0.000011536 15 1 -0.000010667 0.000006435 -0.000011369 16 1 -0.000043632 0.000026628 -0.000011609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168597 RMS 0.000051277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146348 RMS 0.000028468 Search for a saddle point. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 27 28 29 30 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16906 0.00519 0.00946 0.01571 0.01733 Eigenvalues --- 0.02172 0.03318 0.03476 0.03977 0.04494 Eigenvalues --- 0.05026 0.05408 0.05636 0.05823 0.06274 Eigenvalues --- 0.06475 0.07080 0.07359 0.07551 0.07695 Eigenvalues --- 0.08488 0.09017 0.11942 0.12231 0.13261 Eigenvalues --- 0.15455 0.18431 0.23634 0.29183 0.33002 Eigenvalues --- 0.34903 0.35063 0.35239 0.35525 0.35726 Eigenvalues --- 0.35888 0.35948 0.36054 0.37075 0.40739 Eigenvalues --- 0.44092 0.472571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.55939 -0.54684 0.23886 0.23399 -0.20318 R13 D17 D5 D36 D20 1 -0.20147 -0.12759 0.12021 0.11809 -0.11740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.20318 0.00012 -0.16906 2 R2 -0.58300 0.55939 -0.00001 0.00519 3 R3 0.00409 0.00233 -0.00001 0.00946 4 R4 0.00301 -0.00073 -0.00003 0.01571 5 R5 -0.05316 0.23886 0.00002 0.01733 6 R6 0.00000 0.00788 -0.00002 0.02172 7 R7 0.58290 -0.54684 0.00002 0.03318 8 R8 -0.00410 -0.00061 -0.00003 0.03476 9 R9 -0.00301 -0.00213 0.00003 0.03977 10 R10 -0.05311 0.23399 -0.00001 0.04494 11 R11 -0.00301 -0.00040 0.00001 0.05026 12 R12 -0.00410 -0.00159 0.00000 0.05408 13 R13 0.05312 -0.20147 0.00001 0.05636 14 R14 0.00000 0.00638 0.00001 0.05823 15 R15 0.00301 0.00287 0.00003 0.06274 16 R16 0.00409 0.00191 0.00001 0.06475 17 A1 0.10996 -0.09498 0.00000 0.07080 18 A2 -0.04460 0.01155 0.00001 0.07359 19 A3 -0.01442 0.04672 0.00003 0.07551 20 A4 0.04298 0.03027 0.00001 0.07695 21 A5 0.00023 -0.08797 0.00002 0.08488 22 A6 -0.02090 0.02090 0.00002 0.09017 23 A7 0.00010 -0.02096 -0.00002 0.11942 24 A8 -0.00680 0.00893 0.00006 0.12231 25 A9 0.00670 0.01467 0.00011 0.13261 26 A10 -0.10990 0.09272 -0.00006 0.15455 27 A11 0.04456 -0.06759 0.00002 0.18431 28 A12 0.01457 -0.02978 0.00012 0.23634 29 A13 -0.04301 0.03447 0.00003 0.29183 30 A14 -0.00028 0.02654 0.00000 0.33002 31 A15 0.02094 0.02001 0.00000 0.34903 32 A16 -0.10989 0.09634 0.00000 0.35063 33 A17 -0.00028 0.04117 0.00000 0.35239 34 A18 -0.04302 -0.00322 0.00000 0.35525 35 A19 0.01457 -0.03638 0.00000 0.35726 36 A20 0.04445 -0.03727 0.00000 0.35888 37 A21 0.02094 0.00477 0.00000 0.35948 38 A22 -0.00010 -0.02069 0.00001 0.36054 39 A23 0.00680 0.00566 -0.00009 0.37075 40 A24 -0.00671 0.00316 0.00002 0.40739 41 A25 0.10994 -0.07156 0.00000 0.44092 42 A26 0.00023 -0.07325 -0.00007 0.47257 43 A27 0.04299 0.02955 0.000001000.00000 44 A28 -0.01454 0.02594 0.000001000.00000 45 A29 -0.04446 0.03420 0.000001000.00000 46 A30 -0.02091 -0.00230 0.000001000.00000 47 D1 0.05541 -0.02551 0.000001000.00000 48 D2 0.05407 -0.03686 0.000001000.00000 49 D3 0.16509 -0.04915 0.000001000.00000 50 D4 0.16375 -0.06050 0.000001000.00000 51 D5 -0.00564 0.12021 0.000001000.00000 52 D6 -0.00698 0.10886 0.000001000.00000 53 D7 -0.00006 -0.02327 0.000001000.00000 54 D8 -0.00327 -0.01722 0.000001000.00000 55 D9 0.01296 -0.00169 0.000001000.00000 56 D10 -0.01304 -0.01078 0.000001000.00000 57 D11 -0.01625 -0.00473 0.000001000.00000 58 D12 -0.00002 0.01080 0.000001000.00000 59 D13 0.00320 -0.01577 0.000001000.00000 60 D14 -0.00001 -0.00971 0.000001000.00000 61 D15 0.01622 0.00582 0.000001000.00000 62 D16 0.05557 -0.05171 0.000001000.00000 63 D17 0.16518 -0.12759 0.000001000.00000 64 D18 -0.00552 0.02532 0.000001000.00000 65 D19 0.05416 -0.04152 0.000001000.00000 66 D20 0.16376 -0.11740 0.000001000.00000 67 D21 -0.00694 0.03550 0.000001000.00000 68 D22 0.00009 -0.01094 0.000001000.00000 69 D23 -0.00324 -0.02075 0.000001000.00000 70 D24 0.01296 -0.00687 0.000001000.00000 71 D25 -0.01292 -0.03382 0.000001000.00000 72 D26 -0.01625 -0.04363 0.000001000.00000 73 D27 -0.00005 -0.02975 0.000001000.00000 74 D28 0.00332 -0.00308 0.000001000.00000 75 D29 -0.00001 -0.01289 0.000001000.00000 76 D30 0.01619 0.00100 0.000001000.00000 77 D31 -0.05557 0.03752 0.000001000.00000 78 D32 -0.05417 0.07212 0.000001000.00000 79 D33 0.00553 -0.05688 0.000001000.00000 80 D34 0.00693 -0.02228 0.000001000.00000 81 D35 -0.16521 0.08349 0.000001000.00000 82 D36 -0.16381 0.11809 0.000001000.00000 83 D37 -0.05550 0.06485 0.000001000.00000 84 D38 0.00561 -0.05637 0.000001000.00000 85 D39 -0.16512 0.06207 0.000001000.00000 86 D40 -0.05414 0.03077 0.000001000.00000 87 D41 0.00697 -0.09046 0.000001000.00000 88 D42 -0.16376 0.02798 0.000001000.00000 RFO step: Lambda0=8.136224595D-08 Lambda=-5.13425064D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048594 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00008 0.00000 -0.00005 -0.00005 2.61043 R2 4.04346 0.00015 0.00000 0.00056 0.00056 4.04402 R3 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.61088 0.00001 0.00000 -0.00017 -0.00017 2.61071 R6 2.03414 -0.00005 0.00000 -0.00003 -0.00003 2.03411 R7 4.04195 0.00002 0.00000 0.00134 0.00134 4.04329 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R9 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03001 R10 2.61073 0.00002 0.00000 -0.00011 -0.00011 2.61061 R11 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R12 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R13 2.61051 -0.00007 0.00000 0.00002 0.00002 2.61053 R14 2.03412 -0.00003 0.00000 -0.00004 -0.00004 2.03408 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80438 -0.00002 0.00000 -0.00019 -0.00019 1.80420 A2 2.08859 0.00000 0.00000 -0.00024 -0.00024 2.08836 A3 2.07404 0.00000 0.00000 0.00020 0.00020 2.07424 A4 1.76421 0.00000 0.00000 -0.00021 -0.00021 1.76401 A5 1.59472 0.00002 0.00000 0.00033 0.00033 1.59504 A6 2.00162 0.00000 0.00000 0.00010 0.00010 2.00172 A7 2.12318 0.00006 0.00000 0.00042 0.00042 2.12360 A8 2.05015 -0.00003 0.00000 -0.00016 -0.00016 2.05000 A9 2.05008 -0.00003 0.00000 -0.00019 -0.00019 2.04989 A10 1.80488 0.00000 0.00000 -0.00029 -0.00029 1.80459 A11 2.08803 -0.00001 0.00000 -0.00018 -0.00018 2.08784 A12 2.07432 -0.00001 0.00000 0.00028 0.00028 2.07461 A13 1.76403 0.00002 0.00000 0.00011 0.00011 1.76414 A14 1.59527 0.00001 0.00000 -0.00027 -0.00027 1.59500 A15 2.00148 0.00000 0.00000 0.00015 0.00015 2.00163 A16 1.80412 0.00002 0.00000 0.00008 0.00008 1.80420 A17 1.59643 -0.00002 0.00000 -0.00068 -0.00068 1.59575 A18 1.76302 0.00005 0.00000 0.00048 0.00048 1.76350 A19 2.07422 0.00000 0.00000 -0.00008 -0.00008 2.07413 A20 2.08841 -0.00003 0.00000 -0.00001 -0.00001 2.08840 A21 2.00154 0.00001 0.00000 0.00014 0.00014 2.00169 A22 2.12339 0.00005 0.00000 0.00010 0.00010 2.12349 A23 2.04987 -0.00003 0.00000 0.00007 0.00007 2.04994 A24 2.04979 -0.00001 0.00000 0.00019 0.00019 2.04997 A25 1.80408 0.00000 0.00000 0.00026 0.00026 1.80434 A26 1.59520 -0.00002 0.00000 -0.00026 -0.00026 1.59494 A27 1.76404 0.00002 0.00000 0.00014 0.00014 1.76418 A28 2.07468 -0.00001 0.00000 -0.00016 -0.00016 2.07452 A29 2.08808 0.00000 0.00000 0.00000 0.00000 2.08807 A30 2.00153 0.00001 0.00000 0.00008 0.00008 2.00162 D1 1.13082 -0.00002 0.00000 0.00037 0.00037 1.13119 D2 -1.63688 -0.00001 0.00000 0.00020 0.00020 -1.63668 D3 3.07301 -0.00003 0.00000 -0.00013 -0.00013 3.07288 D4 0.30531 -0.00003 0.00000 -0.00030 -0.00030 0.30501 D5 -0.59971 -0.00003 0.00000 0.00003 0.00003 -0.59968 D6 2.91577 -0.00002 0.00000 -0.00014 -0.00014 2.91564 D7 -0.00162 0.00000 0.00000 -0.00029 -0.00029 -0.00190 D8 -2.09858 0.00001 0.00000 -0.00009 -0.00009 -2.09866 D9 2.16892 0.00000 0.00000 -0.00013 -0.00013 2.16879 D10 -2.17291 0.00001 0.00000 0.00014 0.00014 -2.17278 D11 2.01331 0.00002 0.00000 0.00033 0.00033 2.01365 D12 -0.00238 0.00001 0.00000 0.00029 0.00029 -0.00209 D13 2.09459 0.00000 0.00000 -0.00002 -0.00002 2.09457 D14 -0.00237 0.00002 0.00000 0.00018 0.00018 -0.00219 D15 -2.01807 0.00001 0.00000 0.00014 0.00014 -2.01793 D16 -1.12933 0.00001 0.00000 0.00000 0.00000 -1.12933 D17 -3.07139 -0.00001 0.00000 0.00015 0.00015 -3.07123 D18 0.60224 0.00002 0.00000 -0.00041 -0.00041 0.60184 D19 1.63839 0.00000 0.00000 0.00017 0.00017 1.63855 D20 -0.30367 -0.00002 0.00000 0.00032 0.00032 -0.30334 D21 -2.91322 0.00001 0.00000 -0.00024 -0.00024 -2.91346 D22 -0.00186 0.00000 0.00000 -0.00033 -0.00033 -0.00219 D23 2.09498 0.00000 0.00000 -0.00060 -0.00060 2.09438 D24 -2.17235 0.00001 0.00000 -0.00055 -0.00055 -2.17290 D25 2.16893 0.00000 0.00000 -0.00061 -0.00061 2.16833 D26 -2.01741 -0.00001 0.00000 -0.00088 -0.00088 -2.01829 D27 -0.00155 0.00000 0.00000 -0.00083 -0.00083 -0.00238 D28 -2.09860 0.00001 0.00000 -0.00050 -0.00050 -2.09910 D29 -0.00176 0.00000 0.00000 -0.00077 -0.00077 -0.00253 D30 2.01410 0.00001 0.00000 -0.00072 -0.00072 2.01337 D31 1.13186 -0.00004 0.00000 -0.00021 -0.00021 1.13166 D32 -1.63468 -0.00005 0.00000 -0.00131 -0.00131 -1.63599 D33 -0.60060 -0.00002 0.00000 0.00058 0.00058 -0.60002 D34 2.91605 -0.00003 0.00000 -0.00052 -0.00052 2.91552 D35 3.07231 0.00002 0.00000 0.00043 0.00043 3.07274 D36 0.30577 0.00001 0.00000 -0.00067 -0.00067 0.30510 D37 -1.13010 0.00005 0.00000 0.00043 0.00043 -1.12968 D38 0.60103 0.00002 0.00000 0.00022 0.00022 0.60125 D39 -3.07163 0.00002 0.00000 0.00008 0.00008 -3.07155 D40 1.63645 0.00005 0.00000 0.00151 0.00151 1.63796 D41 -2.91560 0.00003 0.00000 0.00130 0.00130 -2.91430 D42 -0.30507 0.00003 0.00000 0.00116 0.00116 -0.30392 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001966 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-2.160258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203977 3.805170 1.457145 2 6 0 1.930085 2.472957 1.698820 3 6 0 2.003167 1.524081 0.697364 4 6 0 0.454068 2.111879 -0.656426 5 6 0 -0.084011 3.234827 -0.058145 6 6 0 0.651971 4.392327 0.105796 7 1 0 2.075875 4.525131 2.243634 8 1 0 1.331945 2.237962 2.562333 9 1 0 -0.938282 3.095116 0.581634 10 1 0 1.371630 4.659984 -0.645495 11 1 0 0.223251 5.224110 0.632742 12 1 0 2.961254 4.056378 0.737815 13 1 0 1.720722 0.509180 0.906031 14 1 0 2.749288 1.633875 -0.067641 15 1 0 1.162316 2.238777 -1.454116 16 1 0 -0.125341 1.209273 -0.710379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381382 0.000000 3 C 2.412666 1.381528 0.000000 4 C 3.224376 2.802889 2.139617 0.000000 5 C 2.802907 2.779200 2.802455 1.381478 0.000000 6 C 2.140005 2.802728 3.225293 2.412589 1.381431 7 H 1.073927 2.128261 3.376764 4.106628 3.410012 8 H 2.106662 1.076406 2.106721 3.338709 3.140952 9 H 3.338336 3.140495 3.336714 2.106700 1.076390 10 H 2.417562 3.254347 3.469293 2.708298 2.120129 11 H 2.572218 3.408614 4.106396 3.376568 2.128141 12 H 1.074248 2.119921 2.707784 3.465684 3.253020 13 H 3.376510 2.128090 1.073938 2.571833 3.408203 14 H 2.708665 2.120269 1.074237 2.417269 3.254339 15 H 3.466134 3.253508 2.417992 1.074257 2.119949 16 H 4.106406 3.409679 2.571263 1.073930 2.128376 6 7 8 9 10 6 C 0.000000 7 H 2.572060 0.000000 8 H 3.337399 2.426138 0.000000 9 H 2.106675 3.727242 3.132381 0.000000 10 H 1.074239 2.976779 4.019693 3.048008 0.000000 11 H 1.073935 2.552599 3.724192 2.425776 1.808564 12 H 2.417664 1.808622 3.047975 4.019303 2.191984 13 H 4.106268 4.247727 2.425525 3.723251 4.445028 14 H 3.469565 3.762292 3.048041 4.019323 3.374788 15 H 2.707684 4.442450 4.020030 3.047967 2.561235 16 H 3.376712 4.956456 3.727268 2.426226 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.978472 0.000000 13 H 4.954561 3.761626 0.000000 14 H 4.445356 2.561682 1.808570 0.000000 15 H 3.761520 3.368147 2.978861 2.192418 0.000000 16 H 4.247871 4.441885 2.551638 2.976053 1.808614 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 -1.068901 1.206962 0.179381 2 6 0 -1.389672 0.001433 -0.413934 3 6 0 -1.070821 -1.205703 0.177485 4 6 0 1.068795 -1.206926 0.179356 5 6 0 1.389526 -0.001386 -0.414181 6 6 0 1.071103 1.205661 0.177422 7 1 0 -1.275020 2.125244 -0.337911 8 1 0 -1.566611 0.002377 -1.475697 9 1 0 1.565767 -0.002411 -1.476044 10 1 0 1.098063 1.281165 1.248665 11 1 0 1.277574 2.122587 -0.342149 12 1 0 -1.093920 1.280150 1.250841 13 1 0 -1.277242 -2.122480 -0.342374 14 1 0 -1.097797 -1.281528 1.248703 15 1 0 1.094620 -1.280067 1.250808 16 1 0 1.274391 -2.125281 -0.338021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351189 3.7593876 2.3806329 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 228.8415548095 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000084 0.000032 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) = -231.602802243 A.U. after 9 cycles NFock= 9 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 0.000037498 -0.000036446 0.000046077 2 6 0.000022568 0.000014978 -0.000015553 3 6 -0.000064529 -0.000012129 -0.000022107 4 6 0.000016092 -0.000035999 0.000051318 5 6 0.000035007 0.000032488 -0.000011971 6 6 -0.000074585 0.000012149 -0.000011312 7 1 -0.000025270 0.000001771 -0.000003033 8 1 0.000036772 0.000008438 -0.000009433 9 1 -0.000007783 0.000013137 -0.000039463 10 1 -0.000003977 -0.000008017 -0.000008809 11 1 0.000002514 0.000000460 0.000004836 12 1 0.000018699 0.000005179 0.000019953 13 1 0.000020163 -0.000009589 -0.000004072 14 1 0.000017608 0.000011648 0.000014283 15 1 -0.000013027 -0.000010067 -0.000013170 16 1 -0.000017749 0.000011998 0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074585 RMS 0.000025031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064709 RMS 0.000013819 Search for a saddle point. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 27 28 29 30 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16600 0.00610 0.01009 0.01556 0.01728 Eigenvalues --- 0.02179 0.03207 0.03404 0.03919 0.04476 Eigenvalues --- 0.05019 0.05402 0.05605 0.05812 0.06213 Eigenvalues --- 0.06473 0.07081 0.07333 0.07456 0.07694 Eigenvalues --- 0.08474 0.08992 0.11751 0.12052 0.12799 Eigenvalues --- 0.15239 0.18415 0.23063 0.29174 0.33006 Eigenvalues --- 0.34903 0.35063 0.35239 0.35525 0.35726 Eigenvalues --- 0.35888 0.35948 0.36053 0.36798 0.40733 Eigenvalues --- 0.44097 0.471821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.57381 -0.52994 0.23823 0.23491 -0.20479 R13 D17 D5 D20 D6 1 -0.20205 -0.12783 0.12483 -0.11429 0.10997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 -0.20479 0.00005 -0.16600 2 R2 -0.58298 0.57381 0.00001 0.00610 3 R3 0.00409 0.00226 0.00000 0.01009 4 R4 0.00301 -0.00102 0.00003 0.01556 5 R5 -0.05315 0.23823 -0.00001 0.01728 6 R6 0.00000 0.00887 -0.00001 0.02179 7 R7 0.58293 -0.52994 -0.00003 0.03207 8 R8 -0.00409 -0.00090 0.00000 0.03404 9 R9 -0.00301 -0.00270 0.00000 0.03919 10 R10 -0.05311 0.23491 -0.00001 0.04476 11 R11 -0.00301 -0.00062 0.00000 0.05019 12 R12 -0.00409 -0.00164 -0.00001 0.05402 13 R13 0.05313 -0.20205 0.00001 0.05605 14 R14 0.00000 0.00698 0.00000 0.05812 15 R15 0.00301 0.00275 0.00001 0.06213 16 R16 0.00409 0.00172 0.00000 0.06473 17 A1 0.10995 -0.10046 0.00000 0.07081 18 A2 -0.04456 0.00700 0.00001 0.07333 19 A3 -0.01444 0.05082 0.00001 0.07456 20 A4 0.04302 0.02806 0.00000 0.07694 21 A5 0.00022 -0.08386 0.00000 0.08474 22 A6 -0.02091 0.02374 0.00001 0.08992 23 A7 0.00012 -0.01542 -0.00005 0.11751 24 A8 -0.00681 0.00646 0.00002 0.12052 25 A9 0.00669 0.01292 -0.00003 0.12799 26 A10 -0.10992 0.08756 -0.00003 0.15239 27 A11 0.04452 -0.07038 0.00001 0.18415 28 A12 0.01455 -0.02563 0.00006 0.23063 29 A13 -0.04303 0.03436 0.00000 0.29174 30 A14 -0.00025 0.02376 0.00001 0.33006 31 A15 0.02092 0.02318 0.00000 0.34903 32 A16 -0.10991 0.09932 0.00000 0.35063 33 A17 -0.00026 0.02965 0.00000 0.35239 34 A18 -0.04302 0.00278 0.00000 0.35525 35 A19 0.01451 -0.03726 0.00000 0.35726 36 A20 0.04451 -0.03730 0.00000 0.35888 37 A21 0.02093 0.00670 0.00000 0.35948 38 A22 -0.00012 -0.02124 0.00000 0.36053 39 A23 0.00681 0.00786 -0.00005 0.36798 40 A24 -0.00670 0.00698 0.00000 0.40733 41 A25 0.10993 -0.06707 0.00000 0.44097 42 A26 0.00024 -0.08133 -0.00001 0.47182 43 A27 0.04300 0.03174 0.000001000.00000 44 A28 -0.01453 0.02411 0.000001000.00000 45 A29 -0.04449 0.03608 0.000001000.00000 46 A30 -0.02091 -0.00200 0.000001000.00000 47 D1 0.05543 -0.01797 0.000001000.00000 48 D2 0.05408 -0.03283 0.000001000.00000 49 D3 0.16511 -0.05035 0.000001000.00000 50 D4 0.16376 -0.06520 0.000001000.00000 51 D5 -0.00563 0.12483 0.000001000.00000 52 D6 -0.00698 0.10997 0.000001000.00000 53 D7 -0.00009 -0.02563 0.000001000.00000 54 D8 -0.00328 -0.01609 0.000001000.00000 55 D9 0.01296 0.00073 0.000001000.00000 56 D10 -0.01304 -0.00503 0.000001000.00000 57 D11 -0.01623 0.00451 0.000001000.00000 58 D12 0.00000 0.02133 0.000001000.00000 59 D13 0.00319 -0.01361 0.000001000.00000 60 D14 0.00000 -0.00407 0.000001000.00000 61 D15 0.01623 0.01275 0.000001000.00000 62 D16 0.05554 -0.05705 0.000001000.00000 63 D17 0.16516 -0.12783 0.000001000.00000 64 D18 -0.00556 0.01500 0.000001000.00000 65 D19 0.05414 -0.04351 0.000001000.00000 66 D20 0.16376 -0.11429 0.000001000.00000 67 D21 -0.00696 0.02854 0.000001000.00000 68 D22 0.00009 -0.01299 0.000001000.00000 69 D23 -0.00321 -0.02664 0.000001000.00000 70 D24 0.01301 -0.01267 0.000001000.00000 71 D25 -0.01294 -0.04108 0.000001000.00000 72 D26 -0.01624 -0.05473 0.000001000.00000 73 D27 -0.00003 -0.04076 0.000001000.00000 74 D28 0.00329 -0.00774 0.000001000.00000 75 D29 -0.00001 -0.02139 0.000001000.00000 76 D30 0.01621 -0.00742 0.000001000.00000 77 D31 -0.05551 0.03239 0.000001000.00000 78 D32 -0.05413 0.04986 0.000001000.00000 79 D33 0.00556 -0.04979 0.000001000.00000 80 D34 0.00694 -0.03231 0.000001000.00000 81 D35 -0.16517 0.08793 0.000001000.00000 82 D36 -0.16379 0.10541 0.000001000.00000 83 D37 -0.05550 0.07153 0.000001000.00000 84 D38 0.00559 -0.05721 0.000001000.00000 85 D39 -0.16513 0.06196 0.000001000.00000 86 D40 -0.05413 0.05423 0.000001000.00000 87 D41 0.00697 -0.07451 0.000001000.00000 88 D42 -0.16376 0.04466 0.000001000.00000 RFO step: Lambda0=1.596471964D-08 Lambda=-1.73496711D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032054 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61043 -0.00002 0.00000 0.00004 0.00004 2.61047 R2 4.04402 0.00006 0.00000 0.00024 0.00024 4.04427 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61071 0.00001 0.00000 -0.00005 -0.00005 2.61066 R6 2.03411 -0.00003 0.00000 -0.00002 -0.00002 2.03409 R7 4.04329 0.00000 0.00000 0.00044 0.00044 4.04373 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.61061 0.00001 0.00000 -0.00004 -0.00004 2.61057 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02943 R13 2.61053 -0.00002 0.00000 0.00002 0.00002 2.61055 R14 2.03408 -0.00002 0.00000 -0.00001 -0.00001 2.03407 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80420 -0.00001 0.00000 -0.00004 -0.00004 1.80415 A2 2.08836 0.00000 0.00000 -0.00010 -0.00010 2.08825 A3 2.07424 0.00000 0.00000 0.00012 0.00012 2.07435 A4 1.76401 0.00000 0.00000 -0.00013 -0.00013 1.76388 A5 1.59504 0.00001 0.00000 0.00013 0.00013 1.59517 A6 2.00172 0.00000 0.00000 0.00002 0.00002 2.00173 A7 2.12360 0.00003 0.00000 0.00018 0.00018 2.12378 A8 2.05000 -0.00002 0.00000 -0.00014 -0.00014 2.04986 A9 2.04989 -0.00001 0.00000 0.00000 0.00000 2.04988 A10 1.80459 0.00000 0.00000 -0.00014 -0.00014 1.80445 A11 2.08784 0.00000 0.00000 0.00002 0.00002 2.08786 A12 2.07461 -0.00001 0.00000 0.00000 0.00000 2.07460 A13 1.76414 0.00001 0.00000 0.00002 0.00002 1.76416 A14 1.59500 0.00001 0.00000 0.00001 0.00001 1.59501 A15 2.00163 0.00000 0.00000 0.00004 0.00004 2.00167 A16 1.80420 0.00001 0.00000 0.00011 0.00011 1.80431 A17 1.59575 -0.00001 0.00000 -0.00033 -0.00033 1.59542 A18 1.76350 0.00002 0.00000 0.00007 0.00007 1.76357 A19 2.07413 0.00000 0.00000 0.00003 0.00003 2.07416 A20 2.08840 -0.00001 0.00000 0.00006 0.00006 2.08846 A21 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00166 A22 2.12349 0.00003 0.00000 0.00008 0.00008 2.12357 A23 2.04994 -0.00002 0.00000 0.00010 0.00010 2.05004 A24 2.04997 -0.00001 0.00000 0.00001 0.00001 2.04998 A25 1.80434 -0.00001 0.00000 0.00007 0.00007 1.80441 A26 1.59494 -0.00001 0.00000 -0.00015 -0.00015 1.59479 A27 1.76418 0.00001 0.00000 0.00001 0.00001 1.76419 A28 2.07452 0.00000 0.00000 -0.00002 -0.00002 2.07450 A29 2.08807 0.00000 0.00000 0.00005 0.00005 2.08813 A30 2.00162 0.00000 0.00000 -0.00001 -0.00001 2.00161 D1 1.13119 -0.00001 0.00000 -0.00010 -0.00010 1.13108 D2 -1.63668 -0.00001 0.00000 -0.00023 -0.00023 -1.63691 D3 3.07288 -0.00002 0.00000 -0.00034 -0.00034 3.07254 D4 0.30501 -0.00002 0.00000 -0.00047 -0.00047 0.30455 D5 -0.59968 -0.00002 0.00000 -0.00027 -0.00027 -0.59995 D6 2.91564 -0.00002 0.00000 -0.00040 -0.00040 2.91524 D7 -0.00190 0.00000 0.00000 0.00034 0.00034 -0.00156 D8 -2.09866 0.00001 0.00000 0.00039 0.00039 -2.09827 D9 2.16879 0.00000 0.00000 0.00044 0.00044 2.16922 D10 -2.17278 0.00000 0.00000 0.00053 0.00053 -2.17225 D11 2.01365 0.00001 0.00000 0.00057 0.00057 2.01422 D12 -0.00209 0.00000 0.00000 0.00062 0.00062 -0.00147 D13 2.09457 0.00000 0.00000 0.00049 0.00049 2.09506 D14 -0.00219 0.00001 0.00000 0.00054 0.00054 -0.00165 D15 -2.01793 0.00000 0.00000 0.00059 0.00059 -2.01734 D16 -1.12933 0.00001 0.00000 -0.00021 -0.00021 -1.12954 D17 -3.07123 -0.00001 0.00000 -0.00014 -0.00014 -3.07137 D18 0.60184 0.00001 0.00000 -0.00028 -0.00028 0.60156 D19 1.63855 0.00000 0.00000 -0.00011 -0.00011 1.63845 D20 -0.30334 -0.00001 0.00000 -0.00004 -0.00004 -0.30339 D21 -2.91346 0.00001 0.00000 -0.00018 -0.00018 -2.91364 D22 -0.00219 0.00000 0.00000 0.00037 0.00037 -0.00182 D23 2.09438 0.00000 0.00000 0.00032 0.00032 2.09470 D24 -2.17290 0.00000 0.00000 0.00023 0.00023 -2.17267 D25 2.16833 0.00001 0.00000 0.00035 0.00035 2.16868 D26 -2.01829 0.00001 0.00000 0.00030 0.00030 -2.01799 D27 -0.00238 0.00001 0.00000 0.00020 0.00020 -0.00218 D28 -2.09910 0.00001 0.00000 0.00039 0.00039 -2.09871 D29 -0.00253 0.00001 0.00000 0.00035 0.00035 -0.00219 D30 2.01337 0.00001 0.00000 0.00025 0.00025 2.01363 D31 1.13166 -0.00002 0.00000 -0.00037 -0.00037 1.13129 D32 -1.63599 -0.00002 0.00000 -0.00094 -0.00094 -1.63693 D33 -0.60002 -0.00002 0.00000 -0.00005 -0.00005 -0.60007 D34 2.91552 -0.00002 0.00000 -0.00062 -0.00062 2.91490 D35 3.07274 0.00001 0.00000 -0.00017 -0.00017 3.07257 D36 0.30510 0.00000 0.00000 -0.00074 -0.00074 0.30435 D37 -1.12968 0.00002 0.00000 0.00002 0.00002 -1.12965 D38 0.60125 0.00001 0.00000 -0.00011 -0.00011 0.60113 D39 -3.07155 0.00001 0.00000 -0.00007 -0.00007 -3.07162 D40 1.63796 0.00002 0.00000 0.00062 0.00062 1.63858 D41 -2.91430 0.00001 0.00000 0.00048 0.00048 -2.91382 D42 -0.30392 0.00001 0.00000 0.00053 0.00053 -0.30339 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-7.876769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.3639 1.5481 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 1.5481 3.3639 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3728 60.9895 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.654 121.8691 112.9146 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.845 121.6515 113.037 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0701 98.0287 111.4174 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3892 112.0104 112.9205 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6899 116.4789 106.6561 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6733 125.2858 125.2859 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4562 118.9809 115.7285 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4498 115.7286 118.981 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3954 100.0 60.9889 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6246 112.9147 121.869 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8662 113.0371 121.6515 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0779 111.4174 98.0287 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3867 112.9204 112.0111 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6847 106.6561 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3731 100.0 60.9895 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4297 112.9205 112.0104 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.041 111.4174 98.0287 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.839 113.037 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6566 112.9146 121.8691 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6882 106.6561 116.4789 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6668 125.2859 125.2858 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4531 115.7285 118.9809 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4547 118.981 115.7286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.381 60.9889 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3833 112.0111 112.9204 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0801 98.0287 111.4174 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8611 121.6515 113.0371 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6378 121.869 112.9147 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6842 116.4789 106.6561 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8122 98.5797 118.5888 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.7749 -80.5973 -60.6121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.063 179.5639 -122.9152 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.476 0.3869 57.8838 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3592 -0.7189 -1.7234 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0538 -179.8958 179.0757 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1091 -0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.2446 -115.0264 -120.3966 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.2623 122.1058 119.5944 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4909 -122.1061 -119.5944 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.3736 122.8677 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.1195 -0.0001 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0099 115.0264 120.3966 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.1255 0.0002 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.6186 -122.8676 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7061 -118.5877 -98.5802 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9687 122.9163 -179.5641 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4826 1.7245 0.7188 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8823 60.6131 80.5969 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3803 -57.8829 -0.3869 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.929 -179.0747 179.8959 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.1256 0.0 -0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.999 120.3966 115.0264 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.498 -119.5944 -122.1061 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.2361 119.5944 122.1058 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.6393 -120.009 -122.8676 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.1363 0.0 -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.2697 -120.3966 -115.0264 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.1452 0.0 0.0002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3579 120.009 122.8677 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8391 118.5888 98.5797 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.7351 -60.6121 -80.5973 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3786 -1.7234 -0.7189 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0472 179.0757 -179.8958 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0551 -122.9152 179.5639 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4809 57.8838 0.3869 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7256 -98.5802 -118.5877 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4489 0.7188 1.7245 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.987 -179.5641 122.9163 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8482 80.5969 60.6131 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9772 179.8959 -179.0747 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4131 -0.3869 -57.8829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203977 3.805170 1.457145 2 6 0 1.930085 2.472957 1.698820 3 6 0 2.003167 1.524081 0.697364 4 6 0 0.454068 2.111879 -0.656426 5 6 0 -0.084011 3.234827 -0.058145 6 6 0 0.651971 4.392327 0.105796 7 1 0 2.075875 4.525131 2.243634 8 1 0 1.331945 2.237962 2.562333 9 1 0 -0.938282 3.095116 0.581634 10 1 0 1.371630 4.659984 -0.645495 11 1 0 0.223251 5.224110 0.632742 12 1 0 2.961254 4.056378 0.737815 13 1 0 1.720722 0.509180 0.906031 14 1 0 2.749288 1.633875 -0.067641 15 1 0 1.162316 2.238777 -1.454116 16 1 0 -0.125341 1.209273 -0.710379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381382 0.000000 3 C 2.412666 1.381528 0.000000 4 C 3.224376 2.802889 2.139617 0.000000 5 C 2.802907 2.779200 2.802455 1.381478 0.000000 6 C 2.140005 2.802728 3.225293 2.412589 1.381431 7 H 1.073927 2.128261 3.376764 4.106628 3.410012 8 H 2.106662 1.076406 2.106721 3.338709 3.140952 9 H 3.338336 3.140495 3.336714 2.106700 1.076390 10 H 2.417562 3.254347 3.469293 2.708298 2.120129 11 H 2.572218 3.408614 4.106396 3.376568 2.128141 12 H 1.074248 2.119921 2.707784 3.465684 3.253020 13 H 3.376510 2.128090 1.073938 2.571833 3.408203 14 H 2.708665 2.120269 1.074237 2.417269 3.254339 15 H 3.466134 3.253508 2.417992 1.074257 2.119949 16 H 4.106406 3.409679 2.571263 1.073930 2.128376 6 7 8 9 10 6 C 0.000000 7 H 2.572060 0.000000 8 H 3.337399 2.426138 0.000000 9 H 2.106675 3.727242 3.132381 0.000000 10 H 1.074239 2.976779 4.019693 3.048008 0.000000 11 H 1.073935 2.552599 3.724192 2.425776 1.808564 12 H 2.417664 1.808622 3.047975 4.019303 2.191984 13 H 4.106268 4.247727 2.425525 3.723251 4.445028 14 H 3.469565 3.762292 3.048041 4.019323 3.374788 15 H 2.707684 4.442450 4.020030 3.047967 2.561235 16 H 3.376712 4.956456 3.727268 2.426226 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.978472 0.000000 13 H 4.954561 3.761626 0.000000 14 H 4.445356 2.561682 1.808570 0.000000 15 H 3.761520 3.368147 2.978861 2.192418 0.000000 16 H 4.247871 4.441885 2.551638 2.976053 1.808614 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 -1.068901 1.206962 0.179381 2 6 0 -1.389672 0.001433 -0.413934 3 6 0 -1.070821 -1.205703 0.177485 4 6 0 1.068795 -1.206926 0.179356 5 6 0 1.389526 -0.001386 -0.414181 6 6 0 1.071103 1.205661 0.177422 7 1 0 -1.275020 2.125244 -0.337911 8 1 0 -1.566611 0.002377 -1.475697 9 1 0 1.565767 -0.002411 -1.476044 10 1 0 1.098063 1.281165 1.248665 11 1 0 1.277574 2.122587 -0.342149 12 1 0 -1.093920 1.280150 1.250841 13 1 0 -1.277242 -2.122480 -0.342374 14 1 0 -1.097797 -1.281528 1.248703 15 1 0 1.094620 -1.280067 1.250808 16 1 0 1.274391 -2.125281 -0.338021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351189 3.7593876 2.3806329 ********************************************************************** 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 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09241 -1.03909 -0.94468 -0.87851 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66474 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52286 -0.50442 -0.48527 Alpha occ. eigenvalues -- -0.47662 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17072 0.26438 0.28736 0.30577 Alpha virt. eigenvalues -- 0.31839 0.34071 0.35699 0.37632 0.38685 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43029 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84107 0.87173 0.96819 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00488 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08309 1.09470 1.12983 1.16184 1.18648 Alpha virt. eigenvalues -- 1.25696 1.25784 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36833 1.37291 1.37363 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46674 1.47399 1.61232 1.78601 Alpha virt. eigenvalues -- 1.84845 1.86669 1.97390 2.11086 2.63487 Alpha virt. eigenvalues -- 2.69607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342166 0.439333 -0.105847 -0.020018 -0.033002 0.081005 2 C 0.439333 5.282067 0.439148 -0.033025 -0.086127 -0.033008 3 C -0.105847 0.439148 5.342321 0.081268 -0.033044 -0.020018 4 C -0.020018 -0.033025 0.081268 5.342268 0.439126 -0.105876 5 C -0.033002 -0.086127 -0.033044 0.439126 5.282046 0.439357 6 C 0.081005 -0.033008 -0.020018 -0.105876 0.439357 5.342284 7 H 0.392461 -0.044204 0.003246 0.000120 0.000416 -0.009496 8 H -0.043469 0.407759 -0.043466 0.000480 -0.000293 0.000471 9 H 0.000477 -0.000291 0.000474 -0.043469 0.407750 -0.043462 10 H -0.016275 -0.000074 0.000332 0.000903 -0.054286 0.395189 11 H -0.009481 0.000416 0.000120 0.003249 -0.044232 0.392467 12 H 0.395204 -0.054333 0.000911 0.000336 -0.000076 -0.016292 13 H 0.003250 -0.044248 0.392460 -0.009500 0.000418 0.000120 14 H 0.000905 -0.054255 0.395176 -0.016291 -0.000075 0.000331 15 H 0.000335 -0.000072 -0.016284 0.395190 -0.054329 0.000909 16 H 0.000120 0.000416 -0.009529 0.392449 -0.044191 0.003247 7 8 9 10 11 12 1 C 0.392461 -0.043469 0.000477 -0.016275 -0.009481 0.395204 2 C -0.044204 0.407759 -0.000291 -0.000074 0.000416 -0.054333 3 C 0.003246 -0.043466 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000480 -0.043469 0.000903 0.003249 0.000336 5 C 0.000416 -0.000293 0.407750 -0.054286 -0.044232 -0.000076 6 C -0.009496 0.000471 -0.043462 0.395189 0.392467 -0.016292 7 H 0.468283 -0.002366 -0.000007 0.000225 -0.000081 -0.023478 8 H -0.002366 0.469757 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469748 0.002373 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477396 -0.023489 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023489 0.468340 0.000228 12 H -0.023478 0.002375 -0.000006 -0.001575 0.000228 0.477466 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000905 0.000335 0.000120 2 C -0.044248 -0.054255 -0.000072 0.000416 3 C 0.392460 0.395176 -0.016284 -0.009529 4 C -0.009500 -0.016291 0.395190 0.392449 5 C 0.000418 -0.000075 -0.054329 -0.044191 6 C 0.000120 0.000331 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002365 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468383 -0.023485 0.000229 -0.000082 14 H -0.023485 0.477357 -0.001574 0.000225 15 H 0.000229 -0.001574 0.477467 -0.023477 16 H -0.000082 0.000225 -0.023477 0.468279 Mulliken charges: 1 1 C -0.427165 2 C -0.219502 3 C -0.427268 4 C -0.427211 5 C -0.219459 6 C -0.427230 7 H 0.214975 8 H 0.208737 9 H 0.208744 10 H 0.217643 11 H 0.214933 12 H 0.217598 13 H 0.214926 14 H 0.217679 15 H 0.217593 16 H 0.215007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005407 2 C -0.010765 3 C 0.005337 4 C 0.005389 5 C -0.010715 6 C 0.005346 Electronic spatial extent (au): = 587.7264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8282 YY= -35.7151 ZZ= -36.1421 XY= 0.0048 XZ= 0.0021 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1800 ZZ= 2.7530 XY= 0.0048 XZ= 0.0021 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0022 ZZZ= 1.4112 XYY= 0.0003 XXY= 0.0013 XXZ= -2.2405 XZZ= 0.0005 YZZ= -0.0010 YYZ= -1.4207 XYZ= 0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1100 YYYY= -307.7354 ZZZZ= -89.1526 XXXY= 0.0353 XXXZ= 0.0143 YYYX= -0.0121 YYYZ= 0.0020 ZZZX= 0.0032 ZZZY= 0.0003 XXYY= -116.4572 XXZZ= -75.9953 YYZZ= -68.2329 XXYZ= -0.0027 YYXZ= 0.0020 ZZXY= 0.0168 N-N= 2.288415548095D+02 E-N=-9.960287506772D+02 KE= 2.312137884495D+02 1\1\GINC-CH-MACTEACH02\FTS\RHF\3-21G\C6H10\LX1311\27-Nov-2013\0\\# opt =(calcfc,qst2) freq hf/3-21g geom=connectivity\\Title Card Required\\0 ,1\C,2.203977271,3.8051704957,1.4571451686\C,1.9300846431,2.4729568778 ,1.698819892\C,2.0031670242,1.5240813712,0.697364205\C,0.4540683517,2. 1118794172,-0.6564260228\C,-0.0840108741,3.2348269286,-0.0581446904\C, 0.6519706769,4.3923267014,0.1057957373\H,2.0758752775,4.5251310535,2.2 436341842\H,1.3319450722,2.2379620479,2.5623334447\H,-0.9382817031,3.0 951155522,0.5816338964\H,1.3716301678,4.6599842219,-0.6454953543\H,0.2 232512837,5.224110208,0.6327417828\H,2.9612539725,4.0563782605,0.73781 53581\H,1.7207217932,0.5091799576,0.9060306217\H,2.7492882237,1.633874 7895,-0.0676414786\H,1.162316252,2.2387769721,-1.454116029\H,-0.125341 1921,1.209272995,-0.7103785357\\Version=EM64M-G09RevD.01\State=1-A\HF= -231.6028022\RMSD=7.225e-09\RMSF=2.503e-05\Dipole=0.0426078,0.0109454, -0.0441976\Quadrupole=-1.3432335,1.8437957,-0.5005622,1.3102279,-2.949 317,1.214922\PG=C01 [X(C6H10)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 9 minutes 36.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 18:30:25 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "lx-boat-qst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.203977271,3.8051704957,1.4571451686 C,0,1.9300846431,2.4729568778,1.698819892 C,0,2.0031670242,1.5240813712,0.697364205 C,0,0.4540683517,2.1118794172,-0.6564260228 C,0,-0.0840108741,3.2348269286,-0.0581446904 C,0,0.6519706769,4.3923267014,0.1057957373 H,0,2.0758752775,4.5251310535,2.2436341842 H,0,1.3319450722,2.2379620479,2.5623334447 H,0,-0.9382817031,3.0951155522,0.5816338964 H,0,1.3716301678,4.6599842219,-0.6454953543 H,0,0.2232512837,5.224110208,0.6327417828 H,0,2.9612539725,4.0563782605,0.7378153581 H,0,1.7207217932,0.5091799576,0.9060306217 H,0,2.7492882237,1.6338747895,-0.0676414786 H,0,1.162316252,2.2387769721,-1.454116029 H,0,-0.1253411921,1.209272995,-0.7103785357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.654 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.845 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0701 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3892 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6899 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6733 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4562 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4498 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3954 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6246 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8662 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0779 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3867 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6847 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3731 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4297 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.041 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.839 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6566 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6882 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6668 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4531 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4547 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.381 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3833 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0801 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8611 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6378 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6842 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8122 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.7749 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.063 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.476 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3592 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0538 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1091 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2446 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.2623 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4909 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3736 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1195 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0099 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1255 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6186 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7061 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9687 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4826 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8823 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3803 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.929 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.1256 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.999 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.498 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2361 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.6393 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.1363 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2697 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1452 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3579 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8391 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.7351 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3786 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0472 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0551 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4809 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7256 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4489 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.987 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8482 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9772 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203977 3.805170 1.457145 2 6 0 1.930085 2.472957 1.698820 3 6 0 2.003167 1.524081 0.697364 4 6 0 0.454068 2.111879 -0.656426 5 6 0 -0.084011 3.234827 -0.058145 6 6 0 0.651971 4.392327 0.105796 7 1 0 2.075875 4.525131 2.243634 8 1 0 1.331945 2.237962 2.562333 9 1 0 -0.938282 3.095116 0.581634 10 1 0 1.371630 4.659984 -0.645495 11 1 0 0.223251 5.224110 0.632742 12 1 0 2.961254 4.056378 0.737815 13 1 0 1.720722 0.509180 0.906031 14 1 0 2.749288 1.633875 -0.067641 15 1 0 1.162316 2.238777 -1.454116 16 1 0 -0.125341 1.209273 -0.710379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381382 0.000000 3 C 2.412666 1.381528 0.000000 4 C 3.224376 2.802889 2.139617 0.000000 5 C 2.802907 2.779200 2.802455 1.381478 0.000000 6 C 2.140005 2.802728 3.225293 2.412589 1.381431 7 H 1.073927 2.128261 3.376764 4.106628 3.410012 8 H 2.106662 1.076406 2.106721 3.338709 3.140952 9 H 3.338336 3.140495 3.336714 2.106700 1.076390 10 H 2.417562 3.254347 3.469293 2.708298 2.120129 11 H 2.572218 3.408614 4.106396 3.376568 2.128141 12 H 1.074248 2.119921 2.707784 3.465684 3.253020 13 H 3.376510 2.128090 1.073938 2.571833 3.408203 14 H 2.708665 2.120269 1.074237 2.417269 3.254339 15 H 3.466134 3.253508 2.417992 1.074257 2.119949 16 H 4.106406 3.409679 2.571263 1.073930 2.128376 6 7 8 9 10 6 C 0.000000 7 H 2.572060 0.000000 8 H 3.337399 2.426138 0.000000 9 H 2.106675 3.727242 3.132381 0.000000 10 H 1.074239 2.976779 4.019693 3.048008 0.000000 11 H 1.073935 2.552599 3.724192 2.425776 1.808564 12 H 2.417664 1.808622 3.047975 4.019303 2.191984 13 H 4.106268 4.247727 2.425525 3.723251 4.445028 14 H 3.469565 3.762292 3.048041 4.019323 3.374788 15 H 2.707684 4.442450 4.020030 3.047967 2.561235 16 H 3.376712 4.956456 3.727268 2.426226 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.978472 0.000000 13 H 4.954561 3.761626 0.000000 14 H 4.445356 2.561682 1.808570 0.000000 15 H 3.761520 3.368147 2.978861 2.192418 0.000000 16 H 4.247871 4.441885 2.551638 2.976053 1.808614 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 -1.068901 1.206962 0.179381 2 6 0 -1.389672 0.001433 -0.413934 3 6 0 -1.070821 -1.205703 0.177485 4 6 0 1.068795 -1.206926 0.179356 5 6 0 1.389526 -0.001386 -0.414181 6 6 0 1.071103 1.205661 0.177422 7 1 0 -1.275020 2.125244 -0.337911 8 1 0 -1.566611 0.002377 -1.475697 9 1 0 1.565767 -0.002411 -1.476044 10 1 0 1.098063 1.281165 1.248665 11 1 0 1.277574 2.122587 -0.342149 12 1 0 -1.093920 1.280150 1.250841 13 1 0 -1.277242 -2.122480 -0.342374 14 1 0 -1.097797 -1.281528 1.248703 15 1 0 1.094620 -1.280067 1.250808 16 1 0 1.274391 -2.125281 -0.338021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351189 3.7593876 2.3806329 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 228.8415548095 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: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -231.602802243 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in 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= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.06D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.26D-12 3.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.40D-14 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09241 -1.03909 -0.94468 -0.87851 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66474 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52286 -0.50442 -0.48527 Alpha occ. eigenvalues -- -0.47662 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17072 0.26438 0.28736 0.30577 Alpha virt. eigenvalues -- 0.31839 0.34071 0.35699 0.37632 0.38685 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43029 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84107 0.87173 0.96819 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00488 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08309 1.09470 1.12983 1.16184 1.18648 Alpha virt. eigenvalues -- 1.25696 1.25784 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36833 1.37291 1.37363 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46674 1.47399 1.61232 1.78601 Alpha virt. eigenvalues -- 1.84845 1.86669 1.97390 2.11086 2.63487 Alpha virt. eigenvalues -- 2.69607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342166 0.439333 -0.105847 -0.020018 -0.033002 0.081005 2 C 0.439333 5.282067 0.439148 -0.033025 -0.086127 -0.033008 3 C -0.105847 0.439148 5.342321 0.081268 -0.033044 -0.020018 4 C -0.020018 -0.033025 0.081268 5.342268 0.439126 -0.105876 5 C -0.033002 -0.086127 -0.033044 0.439126 5.282046 0.439357 6 C 0.081005 -0.033008 -0.020018 -0.105876 0.439357 5.342284 7 H 0.392461 -0.044204 0.003246 0.000120 0.000416 -0.009496 8 H -0.043469 0.407759 -0.043466 0.000480 -0.000293 0.000471 9 H 0.000477 -0.000291 0.000474 -0.043469 0.407750 -0.043462 10 H -0.016275 -0.000074 0.000332 0.000903 -0.054286 0.395189 11 H -0.009481 0.000416 0.000120 0.003249 -0.044232 0.392467 12 H 0.395204 -0.054333 0.000911 0.000336 -0.000076 -0.016292 13 H 0.003250 -0.044248 0.392460 -0.009500 0.000418 0.000120 14 H 0.000905 -0.054255 0.395176 -0.016291 -0.000075 0.000331 15 H 0.000335 -0.000072 -0.016284 0.395190 -0.054329 0.000909 16 H 0.000120 0.000416 -0.009529 0.392449 -0.044191 0.003247 7 8 9 10 11 12 1 C 0.392461 -0.043469 0.000477 -0.016275 -0.009481 0.395204 2 C -0.044204 0.407759 -0.000291 -0.000074 0.000416 -0.054333 3 C 0.003246 -0.043466 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000480 -0.043469 0.000903 0.003249 0.000336 5 C 0.000416 -0.000293 0.407750 -0.054286 -0.044232 -0.000076 6 C -0.009496 0.000471 -0.043462 0.395189 0.392467 -0.016292 7 H 0.468283 -0.002366 -0.000007 0.000225 -0.000081 -0.023478 8 H -0.002366 0.469757 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469748 0.002373 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477396 -0.023489 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023489 0.468340 0.000228 12 H -0.023478 0.002375 -0.000006 -0.001575 0.000228 0.477466 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000905 0.000335 0.000120 2 C -0.044248 -0.054255 -0.000072 0.000416 3 C 0.392460 0.395176 -0.016284 -0.009529 4 C -0.009500 -0.016291 0.395190 0.392449 5 C 0.000418 -0.000075 -0.054329 -0.044191 6 C 0.000120 0.000331 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002365 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468383 -0.023485 0.000229 -0.000082 14 H -0.023485 0.477357 -0.001574 0.000225 15 H 0.000229 -0.001574 0.477467 -0.023477 16 H -0.000082 0.000225 -0.023477 0.468279 Mulliken charges: 1 1 C -0.427165 2 C -0.219502 3 C -0.427268 4 C -0.427211 5 C -0.219459 6 C -0.427230 7 H 0.214975 8 H 0.208737 9 H 0.208744 10 H 0.217643 11 H 0.214933 12 H 0.217598 13 H 0.214926 14 H 0.217679 15 H 0.217593 16 H 0.215007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005407 2 C -0.010765 3 C 0.005337 4 C 0.005389 5 C -0.010715 6 C 0.005346 APT charges: 1 1 C 0.064497 2 C -0.168928 3 C 0.064202 4 C 0.064565 5 C -0.168947 6 C 0.064144 7 H 0.005022 8 H 0.022910 9 H 0.022928 10 H 0.003756 11 H 0.004938 12 H 0.003685 13 H 0.004856 14 H 0.003739 15 H 0.003634 16 H 0.004998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073204 2 C -0.146018 3 C 0.072797 4 C 0.073197 5 C -0.146019 6 C 0.072838 Electronic spatial extent (au): = 587.7264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8282 YY= -35.7151 ZZ= -36.1421 XY= 0.0048 XZ= 0.0021 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1800 ZZ= 2.7530 XY= 0.0048 XZ= 0.0021 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0022 ZZZ= 1.4112 XYY= 0.0003 XXY= 0.0013 XXZ= -2.2405 XZZ= 0.0005 YZZ= -0.0010 YYZ= -1.4207 XYZ= 0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1100 YYYY= -307.7354 ZZZZ= -89.1526 XXXY= 0.0353 XXXZ= 0.0143 YYYX= -0.0121 YYYZ= 0.0020 ZZZX= 0.0032 ZZZY= 0.0003 XXYY= -116.4572 XXZZ= -75.9953 YYZZ= -68.2329 XXYZ= -0.0027 YYXZ= 0.0020 ZZXY= 0.0168 N-N= 2.288415548095D+02 E-N=-9.960287506711D+02 KE= 2.312137884488D+02 Exact polarizability: 63.734 0.015 74.232 0.005 0.005 50.339 Approx polarizability: 59.550 0.017 74.152 0.004 0.007 47.602 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 --- -840.0254 -3.8086 -2.0404 -0.0009 -0.0005 -0.0004 Low frequencies --- 3.6264 155.3158 382.1727 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2507577 1.1571261 0.3273018 Diagonal vibrational hyperpolarizability: 0.0221681 -0.0578192 -0.4971961 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 -- -840.0254 155.3157 382.1727 Red. masses -- 8.4578 2.2248 5.3938 Frc consts -- 3.5163 0.0316 0.4642 IR Inten -- 1.6270 0.0000 0.0618 Raman Activ -- 27.0328 0.1935 42.0508 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2666 441.9434 459.4049 Red. masses -- 4.5462 2.1417 2.1444 Frc consts -- 0.4185 0.2465 0.2667 IR Inten -- 0.0000 12.2384 0.0569 Raman Activ -- 21.0755 18.1832 1.7579 Depolar (P) -- 0.7500 0.7500 0.1204 Depolar (U) -- 0.8571 0.8571 0.2150 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 0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.13 0.00 0.14 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.06 -0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.03 -0.05 5 6 0.00 -0.14 0.00 0.16 0.00 0.01 0.14 0.00 0.10 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.03 -0.04 7 1 -0.23 0.16 0.03 -0.04 0.00 0.09 -0.03 -0.03 -0.18 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.45 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.49 0.00 0.16 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 -0.19 0.15 -0.05 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 -0.02 -0.09 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.16 0.26 -0.07 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.03 -0.18 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.16 -0.26 -0.07 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.19 -0.15 -0.05 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 0.02 -0.09 7 8 9 A A A Frequencies -- 459.8739 494.3043 858.6244 Red. masses -- 1.7243 1.8143 1.4367 Frc consts -- 0.2149 0.2612 0.6241 IR Inten -- 2.7162 0.0405 0.1259 Raman Activ -- 0.6626 8.1963 5.1392 Depolar (P) -- 0.7019 0.1993 0.7300 Depolar (U) -- 0.8248 0.3324 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 -0.05 0.08 -0.02 0.00 0.04 -0.01 2 6 -0.04 0.00 -0.11 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 0.08 0.02 -0.05 -0.09 -0.02 0.00 -0.03 -0.02 4 6 0.01 -0.09 -0.03 0.05 -0.08 -0.02 0.00 -0.03 -0.01 5 6 -0.01 0.00 0.13 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.05 0.09 -0.02 0.00 0.04 -0.01 7 1 -0.04 0.04 0.26 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 -0.19 0.00 -0.08 0.32 0.00 0.04 -0.23 0.00 0.07 9 1 -0.07 0.00 0.12 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 0.07 0.38 -0.06 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 -0.29 -0.01 -0.03 -0.25 0.38 0.03 0.12 12 1 0.11 -0.33 0.04 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 -0.04 -0.04 0.26 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 0.11 0.33 0.04 -0.12 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.07 -0.38 -0.06 0.12 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.03 0.04 -0.29 -0.01 0.03 -0.25 0.37 -0.03 0.13 10 11 12 A A A Frequencies -- 865.5419 872.1865 886.0635 Red. masses -- 1.2602 1.4574 1.0883 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 16.0084 71.8504 7.3179 Raman Activ -- 1.1451 6.2462 0.6192 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.04 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.30 -0.06 -0.04 -0.37 -0.01 0.04 -0.37 0.07 0.20 8 1 -0.01 -0.06 0.00 -0.38 0.00 0.09 0.00 -0.09 0.00 9 1 -0.01 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.38 0.12 0.03 0.11 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.28 -0.06 -0.05 -0.39 0.01 -0.04 0.36 0.07 0.20 12 1 -0.37 0.12 0.03 0.13 -0.02 -0.02 0.19 -0.18 -0.02 13 1 0.28 -0.06 0.04 -0.39 0.01 0.04 0.36 0.07 -0.20 14 1 0.37 0.12 -0.03 0.11 0.02 -0.02 -0.19 -0.18 0.01 15 1 -0.36 0.12 -0.03 0.13 -0.02 0.02 0.19 -0.18 0.02 16 1 -0.31 -0.06 0.04 -0.37 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2805 1085.2434 1105.8336 Red. masses -- 1.2296 1.0422 1.8283 Frc consts -- 0.6976 0.7232 1.3173 IR Inten -- 0.0000 0.0000 2.6623 Raman Activ -- 0.7837 3.8340 7.1580 Depolar (P) -- 0.7499 0.7500 0.0474 Depolar (U) -- 0.8571 0.8571 0.0904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3163 1131.1537 1160.7396 Red. masses -- 1.0766 1.9134 1.2592 Frc consts -- 0.7947 1.4424 0.9996 IR Inten -- 0.2059 26.4475 0.1537 Raman Activ -- 0.0001 0.1129 19.2803 Depolar (P) -- 0.6232 0.7500 0.3203 Depolar (U) -- 0.7679 0.8571 0.4852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.16 0.05 0.31 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.16 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.18 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.16 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.18 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.16 0.05 0.31 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.6389 1188.3271 1198.2128 Red. masses -- 1.2209 1.2188 1.2364 Frc consts -- 0.9724 1.0141 1.0459 IR Inten -- 31.5097 0.0001 0.0005 Raman Activ -- 2.9754 5.4178 6.9363 Depolar (P) -- 0.7499 0.1501 0.7500 Depolar (U) -- 0.8571 0.2610 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.02 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.02 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.37 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.02 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5274 1396.4948 1403.1205 Red. masses -- 1.2706 1.4489 2.0929 Frc consts -- 1.1115 1.6649 2.4276 IR Inten -- 20.4079 3.5332 2.1099 Raman Activ -- 3.2405 7.0468 2.6145 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 -0.13 0.05 0.09 -0.12 -0.09 -0.06 0.15 0.07 0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.01 0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 -0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.07 -0.42 -0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.16 -0.07 0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.06 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.07 -0.42 0.07 16 1 -0.13 0.05 -0.10 -0.12 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6689 1423.5224 1582.9928 Red. masses -- 1.8758 1.3470 1.3352 Frc consts -- 2.2212 1.6083 1.9713 IR Inten -- 0.1058 0.0001 10.4074 Raman Activ -- 9.9457 8.8630 0.0176 Depolar (P) -- 0.0500 0.7498 0.7492 Depolar (U) -- 0.0952 0.8570 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.09 -0.02 0.04 0.05 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.02 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 -0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.40 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7382 1671.4478 1687.0649 Red. masses -- 1.1983 1.2691 1.4640 Frc consts -- 1.8068 2.0889 2.4551 IR Inten -- 0.0001 0.5762 1.1890 Raman Activ -- 9.3234 3.5406 21.7031 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 -0.02 0.05 0.01 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.04 0.01 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.33 0.06 -0.01 -0.12 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.22 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.22 0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.06 -0.18 0.02 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.01 -0.12 12 1 0.05 -0.26 0.03 -0.04 0.32 -0.06 0.06 -0.18 0.02 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.05 -0.13 0.38 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.44 -0.07 15 1 -0.05 0.26 0.03 -0.04 0.32 0.06 0.11 -0.44 -0.07 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.05 -0.13 0.38 31 32 33 A A A Frequencies -- 1687.1827 1747.5410 3301.8729 Red. masses -- 1.2705 2.8538 1.0715 Frc consts -- 2.1309 5.1348 6.8825 IR Inten -- 7.3410 0.0000 0.5168 Raman Activ -- 12.2547 22.1913 20.8369 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 -0.01 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 -0.01 0.17 0.40 0.01 0.00 -0.20 0.05 -0.21 0.13 8 1 0.00 -0.08 0.03 0.00 0.38 0.00 -0.10 0.00 -0.55 9 1 0.00 -0.08 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.09 0.42 -0.08 0.02 0.30 -0.08 0.00 0.01 0.18 11 1 0.01 0.17 0.40 0.01 0.00 0.20 0.04 0.21 -0.12 12 1 -0.09 0.42 -0.07 0.01 -0.30 0.07 0.00 -0.01 -0.18 13 1 0.03 -0.12 0.22 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.03 -0.19 -0.04 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.03 -0.19 -0.04 -0.01 0.30 0.07 0.00 -0.01 0.19 16 1 -0.03 -0.12 0.22 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8658 3307.1123 3308.8876 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8063 6.9702 6.9338 IR Inten -- 0.0005 27.4262 30.9652 Raman Activ -- 26.9663 77.9658 2.0034 Depolar (P) -- 0.7500 0.6971 0.7489 Depolar (U) -- 0.8571 0.8216 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.03 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.14 -0.08 0.04 -0.18 0.11 8 1 0.00 0.00 0.00 0.11 0.00 0.65 0.07 0.00 0.38 9 1 0.00 0.00 0.01 -0.11 0.00 0.64 0.07 0.00 -0.42 10 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.16 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 -0.36 13 1 -0.05 -0.26 -0.16 -0.03 -0.14 -0.08 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.16 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5023 3324.6102 3379.8000 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8456 6.9309 7.5046 IR Inten -- 30.9143 1.1603 0.0001 Raman Activ -- 0.2731 361.3814 23.5060 Depolar (P) -- 0.7392 0.0784 0.7500 Depolar (U) -- 0.8500 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.06 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8902 3396.8430 3403.6620 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5686 12.5640 40.0583 Raman Activ -- 35.9893 91.9883 97.8803 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94793 480.06256 758.09304 X 1.00000 0.00039 0.00002 Y -0.00039 1.00000 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11425 Rotational constants (GHZ): 4.53512 3.75939 2.38063 1 imaginary frequencies ignored. Zero-point vibrational energy 398750.0 (Joules/Mol) 95.30353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.46 549.86 568.70 635.86 660.98 (Kelvin) 661.66 711.19 1235.37 1245.32 1254.88 1274.85 1411.84 1561.42 1591.05 1610.44 1627.48 1670.04 1672.78 1709.74 1723.96 1753.19 2009.24 2018.77 2039.71 2048.13 2277.57 2301.66 2404.84 2427.31 2427.48 2514.32 4750.65 4752.08 4758.19 4760.75 4773.14 4783.37 4862.77 4868.66 4887.29 4897.10 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123031 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.558 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.597 8.938 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256845D-56 -56.590330 -130.304050 Total V=0 0.185166D+14 13.267562 30.549690 Vib (Bot) 0.645065D-69 -69.190397 -159.316776 Vib (Bot) 1 0.130349D+01 0.115108 0.265047 Vib (Bot) 2 0.472379D+00 -0.325709 -0.749973 Vib (Bot) 3 0.452484D+00 -0.344397 -0.793003 Vib (Bot) 4 0.390556D+00 -0.408317 -0.940185 Vib (Bot) 5 0.370418D+00 -0.431308 -0.993124 Vib (Bot) 6 0.369897D+00 -0.431920 -0.994532 Vib (Bot) 7 0.334171D+00 -0.476031 -1.096103 Vib (V=0) 0.465045D+01 0.667495 1.536963 Vib (V=0) 1 0.189610D+01 0.277861 0.639798 Vib (V=0) 2 0.118785D+01 0.074763 0.172148 Vib (V=0) 3 0.117435D+01 0.069796 0.160711 Vib (V=0) 4 0.113446D+01 0.054787 0.126153 Vib (V=0) 5 0.112226D+01 0.050094 0.115346 Vib (V=0) 6 0.112195D+01 0.049974 0.115069 Vib (V=0) 7 0.110139D+01 0.041941 0.096573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136229D+06 5.134270 11.822093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037500 -0.000036444 0.000046076 2 6 0.000022567 0.000014978 -0.000015554 3 6 -0.000064525 -0.000012130 -0.000022107 4 6 0.000016092 -0.000035997 0.000051319 5 6 0.000035007 0.000032488 -0.000011973 6 6 -0.000074581 0.000012148 -0.000011310 7 1 -0.000025270 0.000001771 -0.000003034 8 1 0.000036772 0.000008437 -0.000009433 9 1 -0.000007784 0.000013136 -0.000039462 10 1 -0.000003979 -0.000008017 -0.000008809 11 1 0.000002513 0.000000461 0.000004836 12 1 0.000018697 0.000005179 0.000019955 13 1 0.000020162 -0.000009589 -0.000004072 14 1 0.000017605 0.000011648 0.000014283 15 1 -0.000013026 -0.000010067 -0.000013170 16 1 -0.000017751 0.000011997 0.000002456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074581 RMS 0.000025030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064708 RMS 0.000013819 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 --- -0.07803 0.00295 0.00917 0.01563 0.01655 Eigenvalues --- 0.01702 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04923 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06917 0.07538 Eigenvalues --- 0.08524 0.08741 0.10158 0.13075 0.13193 Eigenvalues --- 0.14241 0.16304 0.22109 0.38561 0.38606 Eigenvalues --- 0.38958 0.39089 0.39275 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40185 0.40265 0.48017 Eigenvalues --- 0.48499 0.57778 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.55524 -0.55512 -0.15005 -0.15002 0.14995 R1 D21 D41 D6 D34 1 0.14994 -0.11766 0.11743 -0.11726 0.11724 Angle between quadratic step and forces= 69.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135907 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61043 -0.00002 0.00000 0.00012 0.00012 2.61055 R2 4.04402 0.00006 0.00000 -0.00004 -0.00004 4.04398 R3 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61071 0.00001 0.00000 -0.00016 -0.00016 2.61055 R6 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R7 4.04329 0.00000 0.00000 0.00069 0.00069 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R10 2.61061 0.00001 0.00000 -0.00006 -0.00006 2.61055 R11 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61053 -0.00002 0.00000 0.00003 0.00003 2.61055 R14 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80420 -0.00001 0.00000 0.00022 0.00022 1.80442 A2 2.08836 0.00000 0.00000 -0.00026 -0.00026 2.08810 A3 2.07424 0.00000 0.00000 0.00015 0.00015 2.07439 A4 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A5 1.59504 0.00001 0.00000 0.00008 0.00008 1.59513 A6 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A7 2.12360 0.00003 0.00000 0.00019 0.00019 2.12379 A8 2.05000 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A9 2.04989 -0.00001 0.00000 0.00001 0.00001 2.04989 A10 1.80459 0.00000 0.00000 -0.00017 -0.00017 1.80442 A11 2.08784 0.00000 0.00000 0.00026 0.00026 2.08810 A12 2.07461 -0.00001 0.00000 -0.00022 -0.00022 2.07439 A13 1.76414 0.00001 0.00000 -0.00008 -0.00008 1.76406 A14 1.59500 0.00001 0.00000 0.00013 0.00013 1.59512 A15 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A16 1.80420 0.00001 0.00000 0.00022 0.00022 1.80442 A17 1.59575 -0.00001 0.00000 -0.00062 -0.00062 1.59513 A18 1.76350 0.00002 0.00000 0.00056 0.00056 1.76406 A19 2.07413 0.00000 0.00000 0.00025 0.00025 2.07439 A20 2.08840 -0.00001 0.00000 -0.00030 -0.00030 2.08810 A21 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00165 A22 2.12349 0.00003 0.00000 0.00030 0.00030 2.12379 A23 2.04994 -0.00002 0.00000 -0.00005 -0.00005 2.04989 A24 2.04997 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A25 1.80434 -0.00001 0.00000 0.00008 0.00008 1.80442 A26 1.59494 -0.00001 0.00000 0.00018 0.00019 1.59512 A27 1.76418 0.00001 0.00000 -0.00012 -0.00012 1.76406 A28 2.07452 0.00000 0.00000 -0.00013 -0.00013 2.07439 A29 2.08807 0.00000 0.00000 0.00002 0.00003 2.08810 A30 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 D1 1.13119 -0.00001 0.00000 -0.00103 -0.00103 1.13015 D2 -1.63668 -0.00001 0.00000 -0.00132 -0.00132 -1.63800 D3 3.07288 -0.00002 0.00000 -0.00094 -0.00094 3.07194 D4 0.30501 -0.00002 0.00000 -0.00122 -0.00122 0.30379 D5 -0.59968 -0.00002 0.00000 -0.00131 -0.00131 -0.60099 D6 2.91564 -0.00002 0.00000 -0.00160 -0.00160 2.91404 D7 -0.00190 0.00000 0.00000 0.00190 0.00190 0.00000 D8 -2.09866 0.00001 0.00000 0.00197 0.00197 -2.09669 D9 2.16879 0.00000 0.00000 0.00191 0.00191 2.17070 D10 -2.17278 0.00000 0.00000 0.00208 0.00208 -2.17070 D11 2.01365 0.00001 0.00000 0.00215 0.00215 2.01579 D12 -0.00209 0.00000 0.00000 0.00208 0.00208 0.00000 D13 2.09457 0.00000 0.00000 0.00212 0.00212 2.09669 D14 -0.00219 0.00001 0.00000 0.00219 0.00219 0.00000 D15 -2.01793 0.00000 0.00000 0.00213 0.00213 -2.01580 D16 -1.12933 0.00001 0.00000 -0.00081 -0.00081 -1.13015 D17 -3.07123 -0.00001 0.00000 -0.00071 -0.00071 -3.07194 D18 0.60184 0.00001 0.00000 -0.00084 -0.00084 0.60100 D19 1.63855 0.00000 0.00000 -0.00055 -0.00055 1.63801 D20 -0.30334 -0.00001 0.00000 -0.00045 -0.00045 -0.30379 D21 -2.91346 0.00001 0.00000 -0.00058 -0.00058 -2.91404 D22 -0.00219 0.00000 0.00000 0.00219 0.00219 0.00000 D23 2.09438 0.00000 0.00000 0.00231 0.00231 2.09669 D24 -2.17290 0.00000 0.00000 0.00220 0.00220 -2.17070 D25 2.16833 0.00001 0.00000 0.00237 0.00237 2.17070 D26 -2.01829 0.00001 0.00000 0.00249 0.00249 -2.01580 D27 -0.00238 0.00001 0.00000 0.00238 0.00238 0.00000 D28 -2.09910 0.00001 0.00000 0.00241 0.00241 -2.09669 D29 -0.00253 0.00001 0.00000 0.00253 0.00253 0.00000 D30 2.01337 0.00001 0.00000 0.00242 0.00242 2.01580 D31 1.13166 -0.00002 0.00000 -0.00150 -0.00150 1.13015 D32 -1.63599 -0.00002 0.00000 -0.00202 -0.00202 -1.63800 D33 -0.60002 -0.00002 0.00000 -0.00098 -0.00098 -0.60100 D34 2.91552 -0.00002 0.00000 -0.00149 -0.00149 2.91404 D35 3.07274 0.00001 0.00000 -0.00080 -0.00080 3.07194 D36 0.30510 0.00000 0.00000 -0.00131 -0.00131 0.30379 D37 -1.12968 0.00002 0.00000 -0.00047 -0.00047 -1.13015 D38 0.60125 0.00001 0.00000 -0.00025 -0.00025 0.60100 D39 -3.07155 0.00001 0.00000 -0.00039 -0.00039 -3.07194 D40 1.63796 0.00002 0.00000 0.00005 0.00005 1.63801 D41 -2.91430 0.00001 0.00000 0.00027 0.00027 -2.91403 D42 -0.30392 0.00001 0.00000 0.00013 0.00013 -0.30379 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003762 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-2.469929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-MACTEACH02\Freq\RHF\3-21G\C6H10\LX1311\27-Nov-2013\0\\#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Card Required\\0,1\C,2.203977271,3.8051704957,1.4571451686\C,1.9300846431, 2.4729568778,1.698819892\C,2.0031670242,1.5240813712,0.697364205\C,0.4 540683517,2.1118794172,-0.6564260228\C,-0.0840108741,3.2348269286,-0.0 581446904\C,0.6519706769,4.3923267014,0.1057957373\H,2.0758752775,4.52 51310535,2.2436341842\H,1.3319450722,2.2379620479,2.5623334447\H,-0.93 82817031,3.0951155522,0.5816338964\H,1.3716301678,4.6599842219,-0.6454 953543\H,0.2232512837,5.224110208,0.6327417828\H,2.9612539725,4.056378 2605,0.7378153581\H,1.7207217932,0.5091799576,0.9060306217\H,2.7492882 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 18:30:31 2013.