Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04541 2.04352 -0.44769 C -0.04439 0.8341 -1.00946 C 0.49099 -0.41919 -0.37291 C 1.60977 -0.77627 -1.38167 C 1.4519 0.35654 -2.35861 C 2.38416 1.26808 -2.63835 H -0.44148 2.91499 -0.96238 H -0.44759 0.7187 -2.01756 H 0.48197 0.42201 -2.85571 H 3.36504 1.24517 -2.16698 H 2.20757 2.06949 -3.35094 H 0.34725 2.20836 0.55405 H -0.25992 -1.21985 -0.30606 H 0.86912 -0.25649 0.64497 H 2.60578 -0.81078 -0.92092 H 1.4392 -1.76215 -1.8381 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.35608 0.2028 0.07063 C -0.63065 1.32664 -0.89071 C 0.23123 2.29133 -1.21444 C -2.11981 2.9198 1.1052 C -2.07857 1.71369 0.53787 C -1.43869 0.4922 1.13878 H -0.49326 -0.79033 -0.38131 H -1.62768 1.3368 -1.33568 H -2.52719 1.57725 -0.44818 H -1.01729 0.67438 2.13616 H -2.13747 -0.35081 1.24093 H 0.66324 0.22515 0.47808 H -0.02885 3.08268 -1.91254 H 1.23536 2.32436 -0.79553 H -1.68489 3.105 2.08571 H -2.59228 3.76793 0.61664 Iteration 1 RMS(Cart)= 0.09400641 RMS(Int)= 0.90973073 Iteration 2 RMS(Cart)= 0.05291319 RMS(Int)= 0.90410730 Iteration 3 RMS(Cart)= 0.04842679 RMS(Int)= 0.90232889 Iteration 4 RMS(Cart)= 0.04404599 RMS(Int)= 0.90318145 Iteration 5 RMS(Cart)= 0.03914186 RMS(Int)= 0.90599539 Iteration 6 RMS(Cart)= 0.03512511 RMS(Int)= 0.91016545 Iteration 7 RMS(Cart)= 0.03333112 RMS(Int)= 0.91349736 Iteration 8 RMS(Cart)= 0.01751022 RMS(Int)= 0.91574362 Iteration 9 RMS(Cart)= 0.00218239 RMS(Int)= 0.91663949 Iteration 10 RMS(Cart)= 0.00093635 RMS(Int)= 0.91698418 Iteration 11 RMS(Cart)= 0.00046519 RMS(Int)= 0.91712222 Iteration 12 RMS(Cart)= 0.00026074 RMS(Int)= 0.91718126 Iteration 13 RMS(Cart)= 0.00015731 RMS(Int)= 0.91720863 Iteration 14 RMS(Cart)= 0.00009809 RMS(Int)= 0.91722245 Iteration 15 RMS(Cart)= 0.00006196 RMS(Int)= 0.91722997 Iteration 16 RMS(Cart)= 0.00003933 RMS(Int)= 0.91723430 Iteration 17 RMS(Cart)= 0.00002501 RMS(Int)= 0.91723690 Iteration 18 RMS(Cart)= 0.00001592 RMS(Int)= 0.91723849 Iteration 19 RMS(Cart)= 0.00001013 RMS(Int)= 0.91723949 Iteration 20 RMS(Cart)= 0.00000645 RMS(Int)= 0.91724012 Iteration 21 RMS(Cart)= 0.00000411 RMS(Int)= 0.91724051 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724077 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724093 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724103 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724109 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724113 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724116 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724119 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724119 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724120 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724120 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724120 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724120 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9616 2 6.3533 4.6758 -1.7139 -1.6774 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 2.9256 4.6030 1.7139 1.6774 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9616 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 1.0653 1.4000 0.3400 0.3347 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0708 19 2.1232 2.0948 -0.0751 -0.0284 0.3785 20 1.7110 1.7312 0.1168 0.0202 0.1728 21 1.9540 1.8678 0.0084 -0.0862 22 2.0329 2.0221 -0.0857 -0.0108 0.1260 23 2.1867 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9942 25 2.0198 2.0469 0.0284 0.0271 0.9551 26 1.7453 1.4145 -0.3400 -0.3309 0.9731 27 1.9707 2.0940 0.0782 0.1234 1.5779 28 1.9730 2.0676 0.0751 0.0947 1.2600 29 1.9446 1.8976 -0.1168 -0.0470 0.4021 30 1.9707 2.0446 -0.0084 0.0739 31 1.8616 1.8988 0.0857 0.0373 0.4349 32 1.7453 1.4145 -0.3400 -0.3309 0.9731 33 1.9707 2.0446 -0.0084 0.0739 34 1.9446 1.8976 -0.1168 -0.0470 0.4021 35 1.9730 2.0676 0.0751 0.0947 1.2600 36 1.9707 2.0940 0.0782 0.1234 1.5779 37 1.8616 1.8988 0.0857 0.0373 0.4349 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9551 40 2.0766 2.0484 -0.0284 -0.0282 0.9942 41 1.0653 1.4000 0.3400 0.3347 0.9843 42 1.9540 1.8678 0.0084 -0.0862 43 1.7110 1.7312 0.1168 0.0202 0.1728 44 2.1232 2.0948 -0.0751 -0.0284 0.3785 45 2.1270 2.1215 -0.0782 -0.0055 0.0708 46 2.0329 2.0221 -0.0857 -0.0108 0.1260 47 1.7199 1.8924 0.1744 0.1725 0.9892 48 -1.4074 -1.2447 0.1742 0.1627 0.9341 49 3.1340 -2.7357 -2.6402 -5.8696 2.2232 50 0.0067 0.4104 0.5012 0.4037 0.8055 51 -0.0125 0.0758 -0.0093 0.0883 52 -3.1397 -3.0613 3.1321 0.0785 0.0251 53 0.0000 0.0000 0.0000 0.0000 54 -2.0082 -2.0694 -0.0466 -0.0612 1.3132 55 2.1310 2.1060 -0.0219 -0.0250 1.1424 56 -2.1310 -2.1060 0.0219 0.0250 1.1424 57 2.1440 2.1078 -0.0247 -0.0362 1.4641 58 0.0000 0.0000 0.0000 0.0000 59 2.0082 2.0694 0.0466 0.0612 1.3132 60 0.0000 0.0000 0.0000 0.0000 61 -2.1440 -2.1078 0.0247 0.0362 1.4641 62 -2.0687 -1.8995 0.1744 0.1692 0.9701 63 2.1464 2.5246 -2.6402 0.3782 -0.1433 64 0.0311 0.1269 -0.0093 0.0958 65 1.0590 1.2376 0.1742 0.1786 1.0252 66 -1.0091 -0.6215 0.5012 0.3876 0.7734 67 -3.1244 -3.0192 3.1321 0.1052 0.0336 68 0.0000 0.0000 0.0000 0.0000 69 2.1014 2.0504 -0.0466 -0.0510 1.0933 70 -2.0872 -2.0723 -0.0219 0.0150 -0.6847 71 2.0872 2.0723 0.0219 -0.0150 -0.6847 72 -2.0946 -2.1605 -0.0247 -0.0660 2.6653 73 0.0000 0.0000 0.0000 0.0000 74 -2.1014 -2.0504 0.0466 0.0510 1.0933 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1605 0.0247 0.0660 2.6653 77 2.0687 1.8995 -0.1744 -0.1692 0.9701 78 -1.0590 -1.2376 -0.1742 -0.1786 1.0252 79 -0.0311 -0.1269 0.0093 -0.0958 80 3.1244 3.0192 -3.1321 -0.1052 0.0336 81 -2.1464 -2.5246 2.6402 -0.3782 -0.1433 82 1.0091 0.6215 -0.5012 -0.3876 0.7734 83 -1.7199 -1.8924 -0.1744 -0.1725 0.9892 84 0.0125 -0.0758 0.0093 -0.0883 85 -3.1340 2.7357 2.6402 5.8696 2.2232 86 1.4074 1.2447 -0.1742 -0.1627 0.9341 87 3.1397 3.0613 -3.1321 -0.0785 0.0251 88 -0.0067 -0.4104 -0.5012 -0.4037 0.8055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4743 3.362 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4358 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.2125 61.0378 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5527 121.8701 112.9111 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0225 121.6516 113.0432 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1881 98.0318 111.4155 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.018 111.956 112.9151 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8595 116.4778 106.66 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3637 118.9815 115.7272 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2813 115.7272 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.043 100.0 61.0378 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9794 112.9111 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7249 111.4155 98.0318 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1481 112.9151 111.956 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7949 106.66 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.043 100.0 61.0378 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1481 112.9151 111.956 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7249 111.4155 98.0318 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9794 112.9111 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7949 106.66 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2813 115.7272 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3637 118.9815 115.7272 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.2125 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.018 111.956 112.9151 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1881 98.0318 111.4155 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0225 121.6516 113.0432 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5527 121.8701 112.9111 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8595 116.4778 106.66 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4275 98.5416 118.5282 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.3144 -80.6381 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.7416 179.5641 -122.9796 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5165 0.3843 57.8169 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3442 -0.714 -1.7806 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3977 -179.8937 179.0159 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5667 -115.0588 -120.4015 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6646 122.0966 119.5895 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6646 -122.0966 -119.5895 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7688 122.8447 120.009 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5667 115.0588 120.4015 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7688 -122.8447 -120.009 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.834 -118.5282 -98.5416 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6513 122.9796 -179.5641 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2695 1.7806 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.908 60.6754 80.6381 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6066 -57.8169 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.9884 -179.0159 179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4808 120.4015 115.0588 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7313 -119.5895 -122.0966 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7313 119.5895 122.0966 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.788 -120.009 -122.8447 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4808 -120.4015 -115.0588 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.788 120.009 122.8447 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.834 118.5282 98.5416 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.908 -60.6754 -80.6381 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2695 -1.7806 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.9884 179.0159 -179.8937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6513 -122.9796 179.5641 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6066 57.8169 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4275 -98.5416 -118.5282 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3442 0.714 1.7806 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.7416 -179.5641 122.9796 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.3144 80.6381 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3977 179.8937 -179.0159 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5165 -0.3843 -57.8169 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334010 2.065034 -0.715659 2 6 0 -0.015869 0.722719 -0.997857 3 6 0 0.134813 -0.372233 -0.103408 4 6 0 1.895061 -0.934051 -1.690561 5 6 0 1.424425 0.263021 -2.296519 6 6 0 2.122103 1.494329 -2.327919 7 1 0 -0.124220 2.900484 -1.251679 8 1 0 -0.431932 0.509345 -1.984536 9 1 0 0.442586 0.230225 -2.773057 10 1 0 3.073823 1.597385 -1.799927 11 1 0 1.916182 2.249250 -3.091438 12 1 0 0.823290 2.315686 0.229300 13 1 0 -0.603305 -1.178720 -0.097911 14 1 0 0.438786 -0.165945 0.926258 15 1 0 2.920004 -0.957875 -1.310968 16 1 0 1.664203 -1.902439 -2.142443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415578 0.000000 3 C 2.520873 1.421852 0.000000 4 C 3.518782 2.622285 2.435809 0.000000 5 C 2.633510 1.993061 2.622285 1.421852 0.000000 6 C 2.474341 2.633510 3.518782 2.520873 1.415578 7 H 1.093284 2.195182 3.477974 4.355889 3.232058 8 H 2.148694 1.091866 2.153374 2.754034 1.898438 9 H 2.758840 1.898438 2.754034 2.153374 1.091866 10 H 2.983439 3.309767 3.923691 2.794567 2.178909 11 H 2.860337 3.232058 4.355889 3.477974 2.195182 12 H 1.093237 2.178909 2.794567 3.923691 3.309767 13 H 3.432508 2.184137 1.093284 2.972915 3.320268 14 H 2.772028 2.167638 1.093237 3.091677 3.397321 15 H 4.022404 3.397321 3.091677 1.093237 2.167638 16 H 4.421083 3.320268 2.972915 1.093284 2.184137 6 7 8 9 10 6 C 0.000000 7 H 2.860337 0.000000 8 H 2.758840 2.519784 0.000000 9 H 2.148694 3.125082 1.210147 0.000000 10 H 1.093237 3.496588 3.675354 3.120820 0.000000 11 H 1.093284 2.823484 3.125082 2.519784 1.852852 12 H 2.983439 1.852852 3.120820 3.675354 3.114260 13 H 4.421083 4.266217 2.537377 3.199284 4.911709 14 H 4.022404 3.803075 3.112377 3.720470 4.181487 15 H 2.772028 4.915053 3.720470 3.112377 2.606164 16 H 3.432508 5.201922 3.199284 2.537377 3.788550 11 12 13 14 15 11 H 0.000000 12 H 3.496588 0.000000 13 H 5.201922 3.788550 0.000000 14 H 4.915053 2.606164 1.777805 0.000000 15 H 3.803075 4.181487 3.732825 3.433478 0.000000 16 H 4.266217 4.911709 3.137749 3.732825 1.777805 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718968 1.047130 1.237170 2 6 0 -0.373744 0.179989 0.996531 3 6 0 -0.373744 -1.224524 1.217904 4 6 0 -0.373744 -1.224524 -1.217904 5 6 0 -0.373744 0.179989 -0.996531 6 6 0 0.718968 1.047130 -1.237170 7 1 0 0.573059 2.116478 1.411742 8 1 0 -1.290781 0.624936 0.605073 9 1 0 -1.290781 0.624936 -0.605073 10 1 0 1.681241 0.638690 -1.557130 11 1 0 0.573059 2.116478 -1.411742 12 1 0 1.681241 0.638690 1.557130 13 1 0 -1.281685 -1.722251 1.568875 14 1 0 0.489287 -1.673422 1.716739 15 1 0 0.489287 -1.673422 -1.716739 16 1 0 -1.281685 -1.722251 -1.568875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2842342 3.7917380 2.3171843 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5410171415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.411765011 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17938 -11.17857 -11.17842 -11.17775 -11.17577 Alpha occ. eigenvalues -- -11.17490 -1.10923 -1.01573 -0.92390 -0.87922 Alpha occ. eigenvalues -- -0.82550 -0.71034 -0.66471 -0.60734 -0.60326 Alpha occ. eigenvalues -- -0.56700 -0.54271 -0.53079 -0.51101 -0.48725 Alpha occ. eigenvalues -- -0.44017 -0.26591 -0.25398 Alpha virt. eigenvalues -- 0.09332 0.11017 0.23612 0.29121 0.30401 Alpha virt. eigenvalues -- 0.31684 0.34754 0.34787 0.35538 0.35719 Alpha virt. eigenvalues -- 0.36969 0.39229 0.48975 0.50355 0.54014 Alpha virt. eigenvalues -- 0.58121 0.62256 0.83010 0.86549 0.94710 Alpha virt. eigenvalues -- 0.97208 0.97870 1.02547 1.02885 1.03970 Alpha virt. eigenvalues -- 1.05854 1.05911 1.10877 1.15492 1.21397 Alpha virt. eigenvalues -- 1.21444 1.25352 1.27527 1.30771 1.30994 Alpha virt. eigenvalues -- 1.34694 1.34785 1.35612 1.35997 1.37083 Alpha virt. eigenvalues -- 1.43277 1.45590 1.59834 1.62249 1.67314 Alpha virt. eigenvalues -- 1.77107 1.82401 2.06223 2.11049 2.31850 Alpha virt. eigenvalues -- 2.95174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271668 0.495602 -0.070704 -0.003630 -0.056409 -0.005941 2 C 0.495602 5.861289 0.432481 -0.054523 -0.506439 -0.056409 3 C -0.070704 0.432481 5.249285 0.074960 -0.054523 -0.003630 4 C -0.003630 -0.054523 0.074960 5.249285 0.432481 -0.070704 5 C -0.056409 -0.506439 -0.054523 0.432481 5.861289 0.495602 6 C -0.005941 -0.056409 -0.003630 -0.070704 0.495602 5.271668 7 H 0.389426 -0.047066 0.001757 -0.000027 0.000842 -0.000673 8 H -0.045434 0.423626 -0.045089 0.002989 -0.054097 0.001720 9 H 0.001720 -0.054097 0.002989 -0.045089 0.423626 -0.045434 10 H -0.000921 0.000989 0.000134 0.000593 -0.051635 0.393145 11 H -0.000673 0.000842 -0.000027 0.001757 -0.047066 0.389426 12 H 0.393145 -0.051635 0.000593 0.000134 0.000989 -0.000921 13 H 0.002011 -0.047776 0.387880 -0.001755 0.000580 -0.000011 14 H -0.000226 -0.052831 0.391258 -0.000165 0.001135 0.000104 15 H 0.000104 0.001135 -0.000165 0.391258 -0.052831 -0.000226 16 H -0.000011 0.000580 -0.001755 0.387880 -0.047776 0.002011 7 8 9 10 11 12 1 C 0.389426 -0.045434 0.001720 -0.000921 -0.000673 0.393145 2 C -0.047066 0.423626 -0.054097 0.000989 0.000842 -0.051635 3 C 0.001757 -0.045089 0.002989 0.000134 -0.000027 0.000593 4 C -0.000027 0.002989 -0.045089 0.000593 0.001757 0.000134 5 C 0.000842 -0.054097 0.423626 -0.051635 -0.047066 0.000989 6 C -0.000673 0.001720 -0.045434 0.393145 0.389426 -0.000921 7 H 0.463173 -0.000758 0.000117 0.000005 -0.000070 -0.022377 8 H -0.000758 0.505001 -0.030385 -0.000097 0.000117 0.001978 9 H 0.000117 -0.030385 0.505001 0.001978 -0.000758 -0.000097 10 H 0.000005 -0.000097 0.001978 0.466319 -0.022377 -0.000165 11 H -0.000070 0.000117 -0.000758 -0.022377 0.463173 0.000005 12 H -0.022377 0.001978 -0.000097 -0.000165 0.000005 0.466319 13 H -0.000049 -0.002140 0.000155 0.000001 0.000000 -0.000010 14 H 0.000027 0.002254 -0.000116 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000116 0.002254 0.001587 0.000027 -0.000015 16 H 0.000000 0.000155 -0.002140 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002011 -0.000226 0.000104 -0.000011 2 C -0.047776 -0.052831 0.001135 0.000580 3 C 0.387880 0.391258 -0.000165 -0.001755 4 C -0.001755 -0.000165 0.391258 0.387880 5 C 0.000580 0.001135 -0.052831 -0.047776 6 C -0.000011 0.000104 -0.000226 0.002011 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002140 0.002254 -0.000116 0.000155 9 H 0.000155 -0.000116 0.002254 -0.002140 10 H 0.000001 -0.000015 0.001587 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001587 -0.000015 0.000001 13 H 0.482607 -0.032459 0.000011 -0.000109 14 H -0.032459 0.486110 -0.000138 0.000011 15 H 0.000011 -0.000138 0.486110 -0.032459 16 H -0.000109 0.000011 -0.032459 0.482607 Mulliken charges: 1 1 C -0.369726 2 C -0.345768 3 C -0.365444 4 C -0.365444 5 C -0.345768 6 C -0.369726 7 H 0.215670 8 H 0.240275 9 H 0.240275 10 H 0.210467 11 H 0.215670 12 H 0.210467 13 H 0.211064 14 H 0.203461 15 H 0.203461 16 H 0.211064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056411 2 C -0.105493 3 C 0.049081 4 C 0.049081 5 C -0.105493 6 C 0.056411 Electronic spatial extent (au): = 604.9632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1810 Y= 0.4961 Z= 0.0000 Tot= 0.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7738 YY= -37.4025 ZZ= -42.7725 XY= 0.2090 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2091 YY= 1.5805 ZZ= -3.7896 XY= 0.2090 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2779 YYY= 6.5957 ZZZ= 0.0000 XYY= -0.6035 XXY= -1.1424 XXZ= 0.0000 XZZ= 4.6256 YZZ= -5.6238 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.3365 YYYY= -291.6171 ZZZZ= -426.8085 XXXY= -48.7207 XXXZ= 0.0000 YYYX= -46.4753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1291 XXZZ= -82.8026 YYZZ= -100.7123 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3600 N-N= 2.265410171415D+02 E-N=-9.907281162308D+02 KE= 2.308282845661D+02 Symmetry A' KE= 1.149075521368D+02 Symmetry A" KE= 1.159207324292D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025495096 -0.048011218 0.008253171 2 6 -0.103035345 0.065615876 0.114119139 3 6 -0.008156843 0.025743039 -0.004984894 4 6 0.004249792 0.021783219 -0.016171517 5 6 0.133926263 -0.010015049 -0.099540737 6 6 -0.007099082 -0.053882665 -0.008333862 7 1 0.013947234 -0.014280817 -0.002645469 8 1 -0.043518696 0.019721735 0.061389318 9 1 0.066322648 -0.015336275 -0.037650725 10 1 -0.013402487 -0.002897524 -0.004914453 11 1 -0.007872088 -0.007316755 0.017028239 12 1 -0.004998255 -0.005579899 -0.012492251 13 1 0.016566380 0.002014677 -0.017624947 14 1 0.009693414 0.001055299 -0.015275230 15 1 -0.014464624 0.008765808 0.006507216 16 1 -0.016663215 0.012620551 0.012337001 ------------------------------------------------------------------- Cartesian Forces: Max 0.133926263 RMS 0.040470589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112723853 RMS 0.036670737 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01765 0.01841 0.01841 0.03174 Eigenvalues --- 0.03227 0.03674 0.03863 0.04863 0.04879 Eigenvalues --- 0.05072 0.05101 0.05184 0.05972 0.07410 Eigenvalues --- 0.07468 0.07728 0.08233 0.08389 0.08832 Eigenvalues --- 0.08839 0.10066 0.10233 0.12572 0.15996 Eigenvalues --- 0.16000 0.17476 0.21944 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40744 Eigenvalues --- 0.41722 0.428841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D26 D30 D15 1 0.23031 0.22306 0.22214 0.22214 0.22132 D11 D12 D27 D23 D28 1 0.22132 0.21957 0.21396 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05482 -0.05482 0.01910 0.05101 2 R2 -0.58247 0.58247 0.00000 0.01765 3 R3 0.00413 -0.00413 -0.03440 0.01841 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05482 0.05482 -0.06975 0.03174 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03674 8 R8 -0.00413 0.00413 0.07068 0.03863 9 R9 -0.00304 0.00304 0.00215 0.04863 10 R10 -0.05482 0.05482 0.00000 0.04879 11 R11 -0.00304 0.00304 0.00000 0.05072 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05482 -0.05482 -0.00613 0.05184 14 R14 0.00000 0.00000 -0.00152 0.05972 15 R15 0.00304 -0.00304 0.00000 0.07410 16 R16 0.00413 -0.00413 -0.01043 0.07468 17 A1 0.11363 -0.11363 -0.01301 0.07728 18 A2 -0.01403 0.01403 0.00000 0.08233 19 A3 -0.01328 0.01328 0.00079 0.08389 20 A4 0.03512 -0.03512 0.00000 0.08832 21 A5 -0.00558 0.00558 0.00063 0.08839 22 A6 -0.01876 0.01876 0.00000 0.10066 23 A7 0.00037 -0.00037 -0.08343 0.10233 24 A8 -0.00979 0.00979 0.00000 0.12572 25 A9 0.00942 -0.00942 0.00088 0.15996 26 A10 -0.11333 0.11333 0.00000 0.16000 27 A11 0.03654 -0.03654 0.00000 0.17476 28 A12 0.03443 -0.03443 0.06539 0.21944 29 A13 -0.03828 0.03828 -0.00162 0.34433 30 A14 0.00293 -0.00293 0.00000 0.34436 31 A15 0.03175 -0.03175 -0.01411 0.34436 32 A16 -0.11333 0.11333 0.00000 0.34436 33 A17 0.00293 -0.00293 -0.00105 0.34440 34 A18 -0.03828 0.03828 0.00000 0.34441 35 A19 0.03443 -0.03443 -0.01290 0.34441 36 A20 0.03654 -0.03654 0.00000 0.34441 37 A21 0.03175 -0.03175 -0.02352 0.34598 38 A22 0.00037 -0.00037 -0.01898 0.34598 39 A23 0.00942 -0.00942 0.00000 0.38109 40 A24 -0.00979 0.00979 0.00000 0.40744 41 A25 0.11363 -0.11363 -0.01914 0.41722 42 A26 -0.00558 0.00558 -0.07238 0.42884 43 A27 0.03512 -0.03512 0.000001000.00000 44 A28 -0.01328 0.01328 0.000001000.00000 45 A29 -0.01403 0.01403 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 0.05546 -0.05546 0.000001000.00000 48 D2 0.05515 -0.05515 0.000001000.00000 49 D3 0.16696 -0.16696 0.000001000.00000 50 D4 0.16665 -0.16665 0.000001000.00000 51 D5 -0.00131 0.00131 0.000001000.00000 52 D6 -0.00163 0.00163 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01520 0.01520 0.000001000.00000 55 D9 -0.00822 0.00822 0.000001000.00000 56 D10 0.00822 -0.00822 0.000001000.00000 57 D11 -0.00698 0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01520 -0.01520 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00698 -0.00698 0.000001000.00000 62 D16 0.05566 -0.05566 0.000001000.00000 63 D17 0.16250 -0.16250 0.000001000.00000 64 D18 0.00243 -0.00243 0.000001000.00000 65 D19 0.05593 -0.05593 0.000001000.00000 66 D20 0.16277 -0.16277 0.000001000.00000 67 D21 0.00270 -0.00270 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01714 0.01714 0.000001000.00000 70 D24 -0.00433 0.00433 0.000001000.00000 71 D25 0.00433 -0.00433 0.000001000.00000 72 D26 -0.01280 0.01280 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01714 -0.01714 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01280 -0.01280 0.000001000.00000 77 D31 -0.05566 0.05566 0.000001000.00000 78 D32 -0.05593 0.05593 0.000001000.00000 79 D33 -0.00243 0.00243 0.000001000.00000 80 D34 -0.00270 0.00270 0.000001000.00000 81 D35 -0.16250 0.16250 0.000001000.00000 82 D36 -0.16277 0.16277 0.000001000.00000 83 D37 -0.05546 0.05546 0.000001000.00000 84 D38 0.00131 -0.00131 0.000001000.00000 85 D39 -0.16696 0.16696 0.000001000.00000 86 D40 -0.05515 0.05515 0.000001000.00000 87 D41 0.00163 -0.00163 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=5.737076836D-02 Lambda=-1.26434419D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03522079 RMS(Int)= 0.00317791 Iteration 2 RMS(Cart)= 0.00446159 RMS(Int)= 0.00025483 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025482 ClnCor: largest displacement from symmetrization is 7.11D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.08898 0.00000 0.00966 0.00967 2.68472 R2 4.67583 0.11272 0.00000 -0.16180 -0.16188 4.51395 R3 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66232 R6 2.06333 -0.04275 0.00000 -0.00509 -0.00509 2.05824 R7 4.60301 0.08792 0.00000 0.23023 0.23030 4.83331 R8 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R9 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351 R10 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66232 R11 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351 R12 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R13 2.67505 -0.08898 0.00000 0.00966 0.00967 2.68472 R14 2.06333 -0.04275 0.00000 -0.00509 -0.00509 2.05824 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 A1 1.39997 0.04219 0.00000 0.04986 0.04976 1.44973 A2 2.12150 -0.00341 0.00000 -0.00581 -0.00695 2.11454 A3 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895 A4 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727 A5 1.86782 -0.05290 0.00000 -0.01395 -0.01397 1.85385 A6 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656 A7 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625 A8 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073 A9 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615 A10 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38801 A11 2.09404 -0.00988 0.00000 0.01056 0.01010 2.10414 A12 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606 A13 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699 A14 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257 A15 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268 A16 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38801 A17 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257 A18 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699 A19 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606 A20 2.09404 -0.00988 0.00000 0.01056 0.01010 2.10414 A21 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268 A22 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625 A23 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615 A24 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073 A25 1.39997 0.04219 0.00000 0.04986 0.04976 1.44973 A26 1.86782 -0.05290 0.00000 -0.01395 -0.01397 1.85385 A27 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727 A28 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895 A29 2.12150 -0.00341 0.00000 -0.00581 -0.00695 2.11454 A30 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656 D1 1.89242 -0.07217 0.00000 -0.00246 -0.00251 1.88991 D2 -1.24467 -0.04817 0.00000 0.00459 0.00455 -1.24013 D3 -2.73566 -0.02838 0.00000 0.04686 0.04668 -2.68897 D4 0.41044 -0.00438 0.00000 0.05391 0.05374 0.46418 D5 0.07582 -0.03456 0.00000 -0.01407 -0.01404 0.06178 D6 -3.06127 -0.01056 0.00000 -0.00702 -0.00699 -3.06825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06938 -0.00576 0.00000 -0.00721 -0.00689 -2.07627 D9 2.10599 -0.00145 0.00000 -0.00329 -0.00270 2.10329 D10 -2.10599 0.00145 0.00000 0.00329 0.00270 -2.10329 D11 2.10781 -0.00431 0.00000 -0.00392 -0.00419 2.10362 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06938 0.00576 0.00000 0.00721 0.00689 2.07627 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10781 0.00431 0.00000 0.00392 0.00419 -2.10362 D16 -1.89951 0.06925 0.00000 0.03982 0.03972 -1.85979 D17 2.52464 0.02962 0.00000 0.06677 0.06692 2.59156 D18 0.12688 0.02923 0.00000 0.01281 0.01266 0.13954 D19 1.23758 0.04526 0.00000 0.03276 0.03264 1.27021 D20 -0.62145 0.00563 0.00000 0.05971 0.05983 -0.56162 D21 -3.01922 0.00524 0.00000 0.00575 0.00558 -3.01364 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05043 0.00415 0.00000 -0.00414 -0.00407 2.04635 D24 -2.07225 -0.00431 0.00000 -0.00316 -0.00321 -2.07546 D25 2.07225 0.00431 0.00000 0.00316 0.00321 2.07546 D26 -2.16051 0.00846 0.00000 -0.00098 -0.00086 -2.16137 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05043 -0.00415 0.00000 0.00414 0.00407 -2.04635 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16051 -0.00846 0.00000 0.00098 0.00086 2.16137 D31 1.89951 -0.06925 0.00000 -0.03982 -0.03972 1.85979 D32 -1.23758 -0.04526 0.00000 -0.03276 -0.03264 -1.27021 D33 -0.12688 -0.02923 0.00000 -0.01281 -0.01266 -0.13954 D34 3.01922 -0.00524 0.00000 -0.00575 -0.00558 3.01364 D35 -2.52464 -0.02962 0.00000 -0.06677 -0.06692 -2.59156 D36 0.62145 -0.00563 0.00000 -0.05971 -0.05983 0.56162 D37 -1.89242 0.07217 0.00000 0.00246 0.00251 -1.88991 D38 -0.07582 0.03456 0.00000 0.01407 0.01404 -0.06178 D39 2.73566 0.02838 0.00000 -0.04686 -0.04668 2.68897 D40 1.24467 0.04817 0.00000 -0.00459 -0.00455 1.24013 D41 3.06127 0.01056 0.00000 0.00702 0.00699 3.06825 D42 -0.41044 0.00438 0.00000 -0.05391 -0.05374 -0.46418 Item Value Threshold Converged? Maximum Force 0.112724 0.000450 NO RMS Force 0.036671 0.000300 NO Maximum Displacement 0.093301 0.001800 NO RMS Displacement 0.038396 0.001200 NO Predicted change in Energy=-1.883456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369574 2.059014 -0.739820 2 6 0 -0.035448 0.718218 -0.977722 3 6 0 0.085749 -0.353251 -0.071025 4 6 0 1.934067 -0.943178 -1.737588 5 6 0 1.442756 0.246420 -2.310566 6 6 0 2.095762 1.508067 -2.296262 7 1 0 -0.102414 2.893830 -1.264288 8 1 0 -0.468842 0.499534 -1.952731 9 1 0 0.470908 0.199594 -2.800071 10 1 0 3.040001 1.622760 -1.758079 11 1 0 1.901120 2.254363 -3.070804 12 1 0 0.872662 2.314509 0.196133 13 1 0 -0.643489 -1.165712 -0.071209 14 1 0 0.402301 -0.145680 0.953228 15 1 0 2.953781 -0.960034 -1.347351 16 1 0 1.695473 -1.912237 -2.180168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420695 0.000000 3 C 2.519299 1.408842 0.000000 4 C 3.529354 2.686377 2.557680 0.000000 5 C 2.627634 2.045520 2.686377 1.408842 0.000000 6 C 2.388678 2.627634 3.529354 2.519299 1.420695 7 H 1.093049 2.195426 3.464508 4.369657 3.238986 8 H 2.146176 1.089172 2.139073 2.810992 1.961203 9 H 2.777111 1.961203 2.810992 2.139073 1.089172 10 H 2.891082 3.299324 3.934257 2.794199 2.179621 11 H 2.795941 3.238986 4.369657 3.464508 2.195426 12 H 1.092878 2.179621 2.794199 3.934257 3.299324 13 H 3.445604 2.177308 1.091732 3.077359 3.370646 14 H 2.779956 2.160211 1.091964 3.197312 3.447991 15 H 4.020183 3.447991 3.197312 1.091964 2.160211 16 H 4.427578 3.370646 3.077359 1.091732 2.177308 6 7 8 9 10 6 C 0.000000 7 H 2.795941 0.000000 8 H 2.777111 2.518110 0.000000 9 H 2.146176 3.153765 1.300415 0.000000 10 H 1.092878 3.425525 3.689377 3.116309 0.000000 11 H 1.093049 2.772466 3.153765 2.518110 1.849112 12 H 2.891082 1.849112 3.116309 3.689377 2.999137 13 H 4.427578 4.265686 2.518665 3.248481 4.918252 14 H 4.020183 3.796147 3.101578 3.769770 4.175647 15 H 2.779956 4.919298 3.769770 3.101578 2.616669 16 H 3.445604 5.212439 3.248481 2.518665 3.805538 11 12 13 14 15 11 H 0.000000 12 H 3.425525 0.000000 13 H 5.212439 3.805538 0.000000 14 H 4.919298 2.616669 1.784268 0.000000 15 H 3.796147 4.175647 3.822459 3.530706 0.000000 16 H 4.265686 4.918252 3.236627 3.822459 1.784268 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726268 1.047595 1.194339 2 6 0 -0.377725 0.170022 1.022760 3 6 0 -0.377725 -1.215351 1.278840 4 6 0 -0.377725 -1.215351 -1.278840 5 6 0 -0.377725 0.170022 -1.022760 6 6 0 0.726268 1.047595 -1.194339 7 1 0 0.577035 2.113271 1.386233 8 1 0 -1.302723 0.608062 0.650207 9 1 0 -1.302723 0.608062 -0.650207 10 1 0 1.695377 0.645046 -1.499568 11 1 0 0.577035 2.113271 -1.386233 12 1 0 1.695377 0.645046 1.499568 13 1 0 -1.285983 -1.717054 1.618314 14 1 0 0.491392 -1.662927 1.765353 15 1 0 0.491392 -1.662927 -1.765353 16 1 0 -1.285983 -1.717054 -1.618314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2902694 3.7157858 2.2908751 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7836970325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000676 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.438517640 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007310778 -0.028263726 -0.006641875 2 6 -0.093497251 0.019376487 0.110320651 3 6 -0.030552112 0.050621492 -0.002440430 4 6 0.015935163 0.035784170 -0.044356357 5 6 0.114510655 -0.047013298 -0.077232700 6 6 -0.016001993 -0.020823000 0.014378424 7 1 0.010107427 -0.014627709 -0.000338766 8 1 -0.033520656 0.016558124 0.049566632 9 1 0.053689506 -0.011276702 -0.029067677 10 1 -0.012557391 -0.003513771 -0.006058085 11 1 -0.005644675 -0.009600118 0.013864346 12 1 -0.006318275 -0.005505107 -0.011683674 13 1 0.018895067 -0.000842652 -0.018249575 14 1 0.009583312 0.000342448 -0.014144023 15 1 -0.013632049 0.007752083 0.006788444 16 1 -0.018307506 0.011031276 0.015294665 ------------------------------------------------------------------- Cartesian Forces: Max 0.114510655 RMS 0.035966756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091467638 RMS 0.030654594 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 --- -0.15720 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03208 0.03442 0.03798 0.04755 0.04768 Eigenvalues --- 0.05228 0.05280 0.05597 0.06013 0.07437 Eigenvalues --- 0.07455 0.07823 0.08110 0.08255 0.08662 Eigenvalues --- 0.08721 0.10092 0.11347 0.12450 0.15980 Eigenvalues --- 0.15999 0.17539 0.21956 0.34401 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34571 0.34598 0.37525 0.38211 Eigenvalues --- 0.40719 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D4 D39 1 0.57705 -0.57514 0.17157 -0.17157 0.17140 D3 D35 D17 D36 D20 1 -0.17140 0.16876 -0.16876 0.16848 -0.16848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05458 -0.05458 -0.02188 -0.15720 2 R2 -0.57705 0.57705 0.00000 0.00718 3 R3 0.00412 -0.00412 0.00000 0.01776 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05427 0.05427 0.00623 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57514 -0.57514 -0.01412 0.03442 8 R8 -0.00403 0.00403 0.00000 0.03798 9 R9 -0.00295 0.00295 0.00996 0.04755 10 R10 -0.05427 0.05427 0.00000 0.04768 11 R11 -0.00295 0.00295 0.03742 0.05228 12 R12 -0.00403 0.00403 0.00000 0.05280 13 R13 0.05458 -0.05458 0.04854 0.05597 14 R14 0.00014 -0.00014 0.00656 0.06013 15 R15 0.00304 -0.00304 -0.00253 0.07437 16 R16 0.00412 -0.00412 0.00000 0.07455 17 A1 0.11179 -0.11179 -0.00421 0.07823 18 A2 -0.02003 0.02003 0.00000 0.08110 19 A3 -0.01582 0.01582 -0.00343 0.08255 20 A4 0.04193 -0.04193 0.00222 0.08662 21 A5 0.00162 -0.00162 0.00000 0.08721 22 A6 -0.02313 0.02313 0.00000 0.10092 23 A7 -0.00033 0.00033 -0.08575 0.11347 24 A8 -0.00932 0.00932 0.00000 0.12450 25 A9 0.00964 -0.00964 0.00014 0.15980 26 A10 -0.11254 0.11254 0.00000 0.15999 27 A11 0.03386 -0.03386 0.00000 0.17539 28 A12 0.03247 -0.03247 0.05645 0.21956 29 A13 -0.04305 0.04305 -0.00985 0.34401 30 A14 -0.00260 0.00260 0.00024 0.34434 31 A15 0.03514 -0.03514 0.00000 0.34436 32 A16 -0.11254 0.11254 0.00000 0.34436 33 A17 -0.00260 0.00260 -0.00077 0.34439 34 A18 -0.04305 0.04305 -0.00255 0.34441 35 A19 0.03247 -0.03247 0.00000 0.34441 36 A20 0.03386 -0.03386 0.00000 0.34441 37 A21 0.03514 -0.03514 -0.02913 0.34571 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00964 -0.00964 -0.01984 0.37525 40 A24 -0.00932 0.00932 0.00000 0.38211 41 A25 0.11179 -0.11179 0.00000 0.40719 42 A26 0.00162 -0.00162 -0.06701 0.42816 43 A27 0.04193 -0.04193 0.000001000.00000 44 A28 -0.01582 0.01582 0.000001000.00000 45 A29 -0.02003 0.02003 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05518 -0.05518 0.000001000.00000 48 D2 0.05534 -0.05534 0.000001000.00000 49 D3 0.17140 -0.17140 0.000001000.00000 50 D4 0.17157 -0.17157 0.000001000.00000 51 D5 -0.00863 0.00863 0.000001000.00000 52 D6 -0.00847 0.00847 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01319 0.01319 0.000001000.00000 55 D9 -0.00675 0.00675 0.000001000.00000 56 D10 0.00675 -0.00675 0.000001000.00000 57 D11 -0.00644 0.00644 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01319 -0.01319 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00644 -0.00644 0.000001000.00000 62 D16 0.05439 -0.05439 0.000001000.00000 63 D17 0.16876 -0.16876 0.000001000.00000 64 D18 -0.00591 0.00591 0.000001000.00000 65 D19 0.05412 -0.05412 0.000001000.00000 66 D20 0.16848 -0.16848 0.000001000.00000 67 D21 -0.00618 0.00618 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01611 0.01611 0.000001000.00000 70 D24 -0.00638 0.00638 0.000001000.00000 71 D25 0.00638 -0.00638 0.000001000.00000 72 D26 -0.00972 0.00972 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01611 -0.01611 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00972 -0.00972 0.000001000.00000 77 D31 -0.05439 0.05439 0.000001000.00000 78 D32 -0.05412 0.05412 0.000001000.00000 79 D33 0.00591 -0.00591 0.000001000.00000 80 D34 0.00618 -0.00618 0.000001000.00000 81 D35 -0.16876 0.16876 0.000001000.00000 82 D36 -0.16848 0.16848 0.000001000.00000 83 D37 -0.05518 0.05518 0.000001000.00000 84 D38 0.00863 -0.00863 0.000001000.00000 85 D39 -0.17140 0.17140 0.000001000.00000 86 D40 -0.05534 0.05534 0.000001000.00000 87 D41 0.00847 -0.00847 0.000001000.00000 88 D42 -0.17157 0.17157 0.000001000.00000 RFO step: Lambda0=2.987525183D-03 Lambda=-8.81411284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07125188 RMS(Int)= 0.00248326 Iteration 2 RMS(Cart)= 0.00324011 RMS(Int)= 0.00048719 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00048714 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048714 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68472 -0.05431 0.00000 -0.03247 -0.03247 2.65226 R2 4.51395 0.07181 0.00000 0.20535 0.20536 4.71930 R3 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486 R4 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543 R5 2.66232 -0.07734 0.00000 -0.04135 -0.04135 2.62097 R6 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619 R7 4.83331 0.09147 0.00000 0.09987 0.09987 4.93318 R8 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692 R10 2.66232 -0.07734 0.00000 -0.04135 -0.04135 2.62097 R11 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692 R12 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68472 -0.05431 0.00000 -0.03247 -0.03247 2.65226 R14 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619 R15 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543 R16 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486 A1 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214 A2 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013 A3 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370 A4 1.74727 0.01122 0.00000 0.00953 0.01004 1.75730 A5 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288 A6 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499 A7 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856 A8 2.04073 -0.02179 0.00000 -0.01360 -0.01391 2.02682 A9 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680 A10 1.38801 0.03386 0.00000 0.06288 0.06217 1.45019 A11 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357 A12 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464 A13 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027 A14 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868 A15 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553 A16 1.38801 0.03386 0.00000 0.06288 0.06217 1.45019 A17 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868 A18 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027 A19 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464 A20 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357 A21 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553 A22 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856 A23 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680 A24 2.04073 -0.02179 0.00000 -0.01360 -0.01391 2.02682 A25 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214 A26 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288 A27 1.74727 0.01122 0.00000 0.00953 0.01004 1.75730 A28 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370 A29 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013 A30 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499 D1 1.88991 -0.05872 0.00000 -0.10378 -0.10406 1.78585 D2 -1.24013 -0.03684 0.00000 -0.06543 -0.06544 -1.30557 D3 -2.68897 -0.02180 0.00000 -0.06675 -0.06714 -2.75612 D4 0.46418 0.00008 0.00000 -0.02840 -0.02852 0.43565 D5 0.06178 -0.03056 0.00000 -0.06891 -0.06896 -0.00717 D6 -3.06825 -0.00869 0.00000 -0.03056 -0.03034 -3.09859 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07627 -0.00338 0.00000 -0.00408 -0.00336 -2.07963 D9 2.10329 0.00016 0.00000 0.00148 0.00196 2.10525 D10 -2.10329 -0.00016 0.00000 -0.00148 -0.00196 -2.10525 D11 2.10362 -0.00354 0.00000 -0.00556 -0.00532 2.09830 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07627 0.00338 0.00000 0.00408 0.00336 2.07963 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10362 0.00354 0.00000 0.00556 0.00532 -2.09830 D16 -1.85979 0.06047 0.00000 0.09396 0.09411 -1.76567 D17 2.59156 0.03112 0.00000 0.04342 0.04383 2.63540 D18 0.13954 0.02369 0.00000 0.05320 0.05324 0.19278 D19 1.27021 0.03855 0.00000 0.05554 0.05553 1.32574 D20 -0.56162 0.00919 0.00000 0.00500 0.00525 -0.55637 D21 -3.01364 0.00177 0.00000 0.01478 0.01465 -2.99899 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04635 0.00356 0.00000 0.01168 0.01034 2.05670 D24 -2.07546 -0.00293 0.00000 -0.00656 -0.00752 -2.08299 D25 2.07546 0.00293 0.00000 0.00656 0.00752 2.08299 D26 -2.16137 0.00649 0.00000 0.01825 0.01787 -2.14350 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04635 -0.00356 0.00000 -0.01168 -0.01034 -2.05670 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16137 -0.00649 0.00000 -0.01825 -0.01787 2.14350 D31 1.85979 -0.06047 0.00000 -0.09396 -0.09411 1.76567 D32 -1.27021 -0.03855 0.00000 -0.05554 -0.05553 -1.32574 D33 -0.13954 -0.02369 0.00000 -0.05320 -0.05324 -0.19278 D34 3.01364 -0.00177 0.00000 -0.01478 -0.01465 2.99899 D35 -2.59156 -0.03112 0.00000 -0.04342 -0.04383 -2.63540 D36 0.56162 -0.00919 0.00000 -0.00500 -0.00525 0.55637 D37 -1.88991 0.05872 0.00000 0.10378 0.10406 -1.78585 D38 -0.06178 0.03056 0.00000 0.06891 0.06896 0.00717 D39 2.68897 0.02180 0.00000 0.06675 0.06714 2.75612 D40 1.24013 0.03684 0.00000 0.06543 0.06544 1.30557 D41 3.06825 0.00869 0.00000 0.03056 0.03034 3.09859 D42 -0.46418 -0.00008 0.00000 0.02840 0.02852 -0.43565 Item Value Threshold Converged? Maximum Force 0.091468 0.000450 NO RMS Force 0.030655 0.000300 NO Maximum Displacement 0.285191 0.001800 NO RMS Displacement 0.072319 0.001200 NO Predicted change in Energy=-1.019615D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326305 2.064714 -0.706437 2 6 0 -0.117246 0.747471 -0.901338 3 6 0 0.062500 -0.340902 -0.060628 4 6 0 1.949009 -0.943018 -1.761626 5 6 0 1.528080 0.222333 -2.384870 6 6 0 2.131024 1.488703 -2.333687 7 1 0 -0.150383 2.896234 -1.220006 8 1 0 -0.619758 0.549026 -1.833606 9 1 0 0.606303 0.157705 -2.939102 10 1 0 3.042035 1.623094 -1.754839 11 1 0 1.945757 2.227209 -3.110021 12 1 0 0.875735 2.314511 0.198437 13 1 0 -0.670221 -1.144717 -0.048623 14 1 0 0.441911 -0.160152 0.943442 15 1 0 2.937980 -0.956821 -1.307174 16 1 0 1.724931 -1.909177 -2.208246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403514 0.000000 3 C 2.504725 1.386960 0.000000 4 C 3.576736 2.804863 2.610527 0.000000 5 C 2.766906 2.276782 2.804863 1.386960 0.000000 6 C 2.497347 2.766906 3.576736 2.504725 1.403514 7 H 1.087387 2.172516 3.445072 4.409156 3.365099 8 H 2.112547 1.077507 2.097832 2.971522 2.241390 9 H 2.949555 2.241390 2.971522 2.097832 1.077507 10 H 2.944378 3.387659 3.950349 2.789208 2.156648 11 H 2.902801 3.365099 4.409156 3.445072 2.172516 12 H 1.087689 2.156648 2.789208 3.950349 3.387659 13 H 3.424359 2.147855 1.087724 3.136148 3.487034 14 H 2.772272 2.130646 1.088476 3.193997 3.521891 15 H 4.038737 3.521891 3.193997 1.088476 2.130646 16 H 4.472515 3.487034 3.136148 1.087724 2.147855 6 7 8 9 10 6 C 0.000000 7 H 2.902801 0.000000 8 H 2.949555 2.471073 0.000000 9 H 2.112547 3.320754 1.696608 0.000000 10 H 1.087689 3.478285 3.816878 3.079389 0.000000 11 H 1.087387 2.900614 3.320754 2.471073 1.844803 12 H 2.944378 1.844803 3.079389 3.816878 2.997698 13 H 4.472515 4.239299 2.461195 3.417702 4.934855 14 H 4.038737 3.791149 3.056480 3.899001 4.149859 15 H 2.772272 4.938787 3.899001 3.056480 2.620533 16 H 3.424359 5.252180 3.417702 2.461195 3.797009 11 12 13 14 15 11 H 0.000000 12 H 3.478285 0.000000 13 H 5.252180 3.797009 0.000000 14 H 4.938787 2.620533 1.786169 0.000000 15 H 3.791149 4.149859 3.826012 3.454028 0.000000 16 H 4.239299 4.934855 3.314381 3.826012 1.786169 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715855 1.045630 1.248674 2 6 0 -0.373804 0.167945 1.138391 3 6 0 -0.373804 -1.208940 1.305264 4 6 0 -0.373804 -1.208940 -1.305264 5 6 0 -0.373804 0.167945 -1.138391 6 6 0 0.715855 1.045630 -1.248674 7 1 0 0.562933 2.103160 1.450307 8 1 0 -1.312307 0.610758 0.848304 9 1 0 -1.312307 0.610758 -0.848304 10 1 0 1.697335 0.649175 -1.498849 11 1 0 0.562933 2.103160 -1.450307 12 1 0 1.697335 0.649175 1.498849 13 1 0 -1.270945 -1.713349 1.657191 14 1 0 0.513499 -1.677554 1.727014 15 1 0 0.513499 -1.677554 -1.727014 16 1 0 -1.270945 -1.713349 -1.657191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265416 3.4193810 2.1843247 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9323580147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002023 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.510134165 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008280441 -0.026810065 -0.003941687 2 6 -0.047350226 0.019977313 0.053014021 3 6 -0.014605965 0.029763600 0.007587210 4 6 0.017716592 0.019447224 -0.021556894 5 6 0.058690746 -0.013867734 -0.042599362 6 6 -0.013017607 -0.020012377 0.015262007 7 1 0.009888534 -0.011041518 -0.002208360 8 1 -0.013613329 0.006286236 0.015370135 9 1 0.017175642 -0.003540666 -0.012391188 10 1 -0.008576422 -0.001254700 -0.005035281 11 1 -0.006200146 -0.005906502 0.012298231 12 1 -0.004778954 -0.002466736 -0.008459323 13 1 0.016302216 -0.002178838 -0.016669327 14 1 0.008929997 -0.001737545 -0.011378610 15 1 -0.011692058 0.004844387 0.007215565 16 1 -0.017149462 0.008497919 0.013492864 ------------------------------------------------------------------- Cartesian Forces: Max 0.058690746 RMS 0.019319710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037311270 RMS 0.013782490 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18105 0.00660 0.01803 0.01848 0.02000 Eigenvalues --- 0.02507 0.03148 0.04193 0.04786 0.05189 Eigenvalues --- 0.05481 0.05590 0.05940 0.06798 0.07367 Eigenvalues --- 0.07714 0.07936 0.07946 0.08260 0.08313 Eigenvalues --- 0.08406 0.10196 0.12184 0.15366 0.15971 Eigenvalues --- 0.15982 0.17761 0.32039 0.34347 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36916 0.38493 0.39943 Eigenvalues --- 0.40868 0.528651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.58062 -0.57714 0.17005 -0.17005 0.16960 D4 D35 D17 D36 D20 1 -0.16960 0.16582 -0.16582 0.16581 -0.16581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05479 -0.05479 -0.01047 -0.18105 2 R2 -0.58062 0.58062 0.00000 0.00660 3 R3 0.00420 -0.00420 0.00000 0.01803 4 R4 0.00311 -0.00311 0.00000 0.01848 5 R5 -0.05408 0.05408 0.00119 0.02000 6 R6 0.00025 -0.00025 -0.02013 0.02507 7 R7 0.57714 -0.57714 0.00000 0.03148 8 R8 -0.00400 0.00400 0.00000 0.04193 9 R9 -0.00293 0.00293 0.01075 0.04786 10 R10 -0.05408 0.05408 0.00000 0.05189 11 R11 -0.00293 0.00293 0.00000 0.05481 12 R12 -0.00400 0.00400 0.00335 0.05590 13 R13 0.05479 -0.05479 0.00229 0.05940 14 R14 0.00025 -0.00025 0.00160 0.06798 15 R15 0.00311 -0.00311 0.00000 0.07367 16 R16 0.00420 -0.00420 -0.00374 0.07714 17 A1 0.11187 -0.11187 0.00000 0.07936 18 A2 -0.02320 0.02320 0.00077 0.07946 19 A3 -0.01379 0.01379 0.00390 0.08260 20 A4 0.04220 -0.04220 0.00000 0.08313 21 A5 -0.00035 0.00035 0.01119 0.08406 22 A6 -0.02186 0.02186 0.00000 0.10196 23 A7 -0.00054 0.00054 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01978 0.15366 25 A9 0.00964 -0.00964 0.00107 0.15971 26 A10 -0.11296 0.11296 0.00000 0.15982 27 A11 0.03880 -0.03880 0.00000 0.17761 28 A12 0.03033 -0.03033 0.00641 0.32039 29 A13 -0.04405 0.04405 -0.01262 0.34347 30 A14 -0.00023 0.00023 -0.00028 0.34434 31 A15 0.03383 -0.03383 0.00000 0.34436 32 A16 -0.11296 0.11296 0.00000 0.34436 33 A17 -0.00023 0.00023 0.00007 0.34439 34 A18 -0.04405 0.04405 -0.00075 0.34440 35 A19 0.03033 -0.03033 0.00000 0.34441 36 A20 0.03880 -0.03880 0.00000 0.34441 37 A21 0.03383 -0.03383 0.00000 0.34598 38 A22 -0.00054 0.00054 0.00362 0.36916 39 A23 0.00964 -0.00964 0.00000 0.38493 40 A24 -0.00909 0.00909 -0.01019 0.39943 41 A25 0.11187 -0.11187 0.00000 0.40868 42 A26 -0.00035 0.00035 -0.05239 0.52865 43 A27 0.04220 -0.04220 0.000001000.00000 44 A28 -0.01379 0.01379 0.000001000.00000 45 A29 -0.02320 0.02320 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.05497 -0.05497 0.000001000.00000 48 D2 0.05452 -0.05452 0.000001000.00000 49 D3 0.17005 -0.17005 0.000001000.00000 50 D4 0.16960 -0.16960 0.000001000.00000 51 D5 -0.00658 0.00658 0.000001000.00000 52 D6 -0.00704 0.00704 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01116 0.01116 0.000001000.00000 55 D9 -0.00345 0.00345 0.000001000.00000 56 D10 0.00345 -0.00345 0.000001000.00000 57 D11 -0.00771 0.00771 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01116 -0.01116 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00771 -0.00771 0.000001000.00000 62 D16 0.05320 -0.05320 0.000001000.00000 63 D17 0.16582 -0.16582 0.000001000.00000 64 D18 -0.00446 0.00446 0.000001000.00000 65 D19 0.05319 -0.05319 0.000001000.00000 66 D20 0.16581 -0.16581 0.000001000.00000 67 D21 -0.00446 0.00446 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01348 0.01348 0.000001000.00000 70 D24 -0.00210 0.00210 0.000001000.00000 71 D25 0.00210 -0.00210 0.000001000.00000 72 D26 -0.01138 0.01138 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01348 -0.01348 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01138 -0.01138 0.000001000.00000 77 D31 -0.05320 0.05320 0.000001000.00000 78 D32 -0.05319 0.05319 0.000001000.00000 79 D33 0.00446 -0.00446 0.000001000.00000 80 D34 0.00446 -0.00446 0.000001000.00000 81 D35 -0.16582 0.16582 0.000001000.00000 82 D36 -0.16581 0.16581 0.000001000.00000 83 D37 -0.05497 0.05497 0.000001000.00000 84 D38 0.00658 -0.00658 0.000001000.00000 85 D39 -0.17005 0.17005 0.000001000.00000 86 D40 -0.05452 0.05452 0.000001000.00000 87 D41 0.00704 -0.00704 0.000001000.00000 88 D42 -0.16960 0.16960 0.000001000.00000 RFO step: Lambda0=6.038976348D-04 Lambda=-2.04582114D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06524635 RMS(Int)= 0.00390287 Iteration 2 RMS(Cart)= 0.00399775 RMS(Int)= 0.00155643 Iteration 3 RMS(Cart)= 0.00002544 RMS(Int)= 0.00155635 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155635 ClnCor: largest displacement from symmetrization is 3.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972 R2 4.71930 0.02131 0.00000 0.00515 0.00505 4.72435 R3 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594 R4 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R5 2.62097 -0.03490 0.00000 -0.02703 -0.02703 2.59394 R6 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901 R7 4.93318 0.02982 0.00000 -0.09009 -0.08999 4.84319 R8 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049 R9 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R10 2.62097 -0.03490 0.00000 -0.02703 -0.02703 2.59394 R11 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R12 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049 R13 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972 R14 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901 R15 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R16 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594 A1 1.49214 0.01489 0.00000 0.03538 0.03952 1.53166 A2 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926 A3 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858 A4 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387 A5 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081 A6 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376 A7 2.22856 0.00530 0.00000 -0.06463 -0.06645 2.16211 A8 2.02682 -0.00356 0.00000 0.02768 0.02657 2.05339 A9 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850 A10 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833 A11 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327 A12 2.06464 -0.00147 0.00000 0.01766 0.01803 2.08267 A13 1.90027 -0.00130 0.00000 -0.06780 -0.07123 1.82904 A14 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329 A15 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185 A16 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833 A17 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329 A18 1.90027 -0.00130 0.00000 -0.06780 -0.07123 1.82904 A19 2.06464 -0.00147 0.00000 0.01766 0.01803 2.08267 A20 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327 A21 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185 A22 2.22856 0.00530 0.00000 -0.06463 -0.06645 2.16211 A23 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850 A24 2.02682 -0.00356 0.00000 0.02768 0.02657 2.05339 A25 1.49214 0.01489 0.00000 0.03538 0.03952 1.53166 A26 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081 A27 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387 A28 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858 A29 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926 A30 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376 D1 1.78585 -0.02747 0.00000 -0.11425 -0.11334 1.67251 D2 -1.30557 -0.01406 0.00000 -0.01486 -0.01502 -1.32059 D3 -2.75612 -0.01544 0.00000 -0.15336 -0.15210 -2.90822 D4 0.43565 -0.00203 0.00000 -0.05396 -0.05379 0.38187 D5 -0.00717 -0.01482 0.00000 -0.11067 -0.11067 -0.11785 D6 -3.09859 -0.00141 0.00000 -0.01127 -0.01236 -3.11095 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07963 -0.00151 0.00000 -0.01259 -0.01259 -2.09222 D9 2.10525 0.00021 0.00000 0.00412 0.00369 2.10895 D10 -2.10525 -0.00021 0.00000 -0.00412 -0.00369 -2.10895 D11 2.09830 -0.00172 0.00000 -0.01671 -0.01628 2.08202 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07963 0.00151 0.00000 0.01259 0.01259 2.09222 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09830 0.00172 0.00000 0.01671 0.01628 -2.08202 D16 -1.76567 0.02836 0.00000 0.10742 0.10554 -1.66014 D17 2.63540 0.02261 0.00000 0.15463 0.15368 2.78908 D18 0.19278 0.00832 0.00000 0.05375 0.05323 0.24601 D19 1.32574 0.01492 0.00000 0.00789 0.00682 1.33256 D20 -0.55637 0.00916 0.00000 0.05511 0.05496 -0.50141 D21 -2.99899 -0.00512 0.00000 -0.04578 -0.04549 -3.04448 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05670 0.00175 0.00000 0.03517 0.03371 2.09040 D24 -2.08299 -0.00214 0.00000 -0.02395 -0.02251 -2.10549 D25 2.08299 0.00214 0.00000 0.02395 0.02251 2.10549 D26 -2.14350 0.00389 0.00000 0.05911 0.05621 -2.08729 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05670 -0.00175 0.00000 -0.03517 -0.03371 -2.09040 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14350 -0.00389 0.00000 -0.05911 -0.05621 2.08729 D31 1.76567 -0.02836 0.00000 -0.10742 -0.10554 1.66014 D32 -1.32574 -0.01492 0.00000 -0.00789 -0.00682 -1.33256 D33 -0.19278 -0.00832 0.00000 -0.05375 -0.05323 -0.24601 D34 2.99899 0.00512 0.00000 0.04578 0.04549 3.04448 D35 -2.63540 -0.02261 0.00000 -0.15463 -0.15368 -2.78908 D36 0.55637 -0.00916 0.00000 -0.05511 -0.05496 0.50141 D37 -1.78585 0.02747 0.00000 0.11425 0.11334 -1.67251 D38 0.00717 0.01482 0.00000 0.11067 0.11067 0.11785 D39 2.75612 0.01544 0.00000 0.15336 0.15210 2.90822 D40 1.30557 0.01406 0.00000 0.01486 0.01502 1.32059 D41 3.09859 0.00141 0.00000 0.01127 0.01236 3.11095 D42 -0.43565 0.00203 0.00000 0.05396 0.05379 -0.38187 Item Value Threshold Converged? Maximum Force 0.037311 0.000450 NO RMS Force 0.013782 0.000300 NO Maximum Displacement 0.201529 0.001800 NO RMS Displacement 0.066973 0.001200 NO Predicted change in Energy=-3.175756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322316 2.035414 -0.698440 2 6 0 -0.189725 0.762872 -0.899119 3 6 0 0.083017 -0.308722 -0.085807 4 6 0 1.935112 -0.899854 -1.755775 5 6 0 1.538526 0.211268 -2.457421 6 6 0 2.128965 1.458787 -2.327431 7 1 0 -0.081394 2.883073 -1.226854 8 1 0 -0.726070 0.576167 -1.822786 9 1 0 0.630267 0.143266 -3.045746 10 1 0 3.018426 1.568923 -1.725398 11 1 0 1.931853 2.240506 -3.042128 12 1 0 0.886452 2.249384 0.196928 13 1 0 -0.567125 -1.170808 -0.078480 14 1 0 0.535906 -0.137751 0.882528 15 1 0 2.883903 -0.887160 -1.234577 16 1 0 1.683532 -1.889149 -2.107818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386297 0.000000 3 C 2.434657 1.372654 0.000000 4 C 3.512103 2.830804 2.562907 0.000000 5 C 2.810817 2.391531 2.830804 1.372654 0.000000 6 C 2.500019 2.810817 3.512103 2.434657 1.386297 7 H 1.077372 2.148115 3.393608 4.319328 3.358121 8 H 2.119592 1.084290 2.110627 3.043849 2.379980 9 H 3.030662 2.379980 3.043849 2.110627 1.084290 10 H 2.922545 3.409499 3.851031 2.696174 2.137567 11 H 2.850535 3.358121 4.319328 3.393608 2.148115 12 H 1.079683 2.137567 2.696174 3.851031 3.409499 13 H 3.384570 2.134245 1.079783 3.024554 3.464572 14 H 2.695872 2.124130 1.082595 3.082081 3.504614 15 H 3.923086 3.504614 3.082081 1.082595 2.124130 16 H 4.386508 3.464572 3.024554 1.079783 2.134245 6 7 8 9 10 6 C 0.000000 7 H 2.850535 0.000000 8 H 3.030662 2.468311 0.000000 9 H 2.119592 3.364725 1.876882 0.000000 10 H 1.079683 3.403590 3.875087 3.078819 0.000000 11 H 1.077372 2.785906 3.364725 2.468311 1.834514 12 H 2.922545 1.834514 3.078819 3.875087 2.950199 13 H 4.386508 4.241303 2.473820 3.459076 4.803608 14 H 3.923086 3.735764 3.069363 3.939444 3.984585 15 H 2.695872 4.796634 3.939444 3.069363 2.508255 16 H 3.384570 5.163833 3.459076 2.473820 3.726453 11 12 13 14 15 11 H 0.000000 12 H 3.403590 0.000000 13 H 5.163833 3.726453 0.000000 14 H 4.796634 2.508255 1.790928 0.000000 15 H 3.735764 3.984585 3.650563 3.249128 0.000000 16 H 4.241303 4.803608 3.114432 3.650563 1.790928 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749793 0.981324 1.250009 2 6 0 -0.396534 0.203628 1.195766 3 6 0 -0.396534 -1.166349 1.281453 4 6 0 -0.396534 -1.166349 -1.281453 5 6 0 -0.396534 0.203628 -1.195766 6 6 0 0.749793 0.981324 -1.250009 7 1 0 0.687946 2.047379 1.392953 8 1 0 -1.327354 0.696622 0.938441 9 1 0 -1.327354 0.696622 -0.938441 10 1 0 1.699120 0.518908 -1.475100 11 1 0 0.687946 2.047379 -1.392953 12 1 0 1.699120 0.518908 1.475100 13 1 0 -1.294794 -1.698340 1.557216 14 1 0 0.494730 -1.676189 1.624564 15 1 0 0.494730 -1.676189 -1.624564 16 1 0 -1.294794 -1.698340 -1.557216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551803 3.3826478 2.2258682 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1092567349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.000000 0.000000 0.020207 Ang= 2.32 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.544333426 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005076022 -0.016328417 -0.011580084 2 6 -0.026666794 0.019776159 0.032827763 3 6 -0.007572201 0.004264491 0.004473860 4 6 0.005971517 -0.000058251 -0.007738031 5 6 0.038693708 -0.001084922 -0.026105483 6 6 -0.016574457 -0.009418243 0.007941385 7 1 0.005444755 -0.004251922 -0.002296333 8 1 -0.006887906 0.004925389 0.015552721 9 1 0.016594941 -0.002569620 -0.005620928 10 1 -0.004237403 -0.000060751 -0.002097734 11 1 -0.003822056 -0.001294238 0.006059222 12 1 -0.001807407 -0.000836331 -0.004288775 13 1 0.010259625 -0.002607158 -0.012260652 14 1 0.006690885 -0.000006886 -0.008486044 15 1 -0.008291502 0.004775035 0.005023043 16 1 -0.012871728 0.004775665 0.008596069 ------------------------------------------------------------------- Cartesian Forces: Max 0.038693708 RMS 0.012024291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020306532 RMS 0.008768751 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 --- -0.23432 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02126 0.03355 0.04290 0.05178 0.05627 Eigenvalues --- 0.05678 0.05727 0.06156 0.07312 0.07326 Eigenvalues --- 0.07781 0.07858 0.08095 0.08096 0.08187 Eigenvalues --- 0.08351 0.10079 0.12374 0.15595 0.15806 Eigenvalues --- 0.15906 0.17469 0.32041 0.34413 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34466 0.34598 0.38581 0.39288 0.40708 Eigenvalues --- 0.41661 0.523531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58896 -0.53531 -0.17136 -0.17136 0.16937 R1 D17 D35 D20 D36 1 0.16937 0.14800 -0.14800 0.14070 -0.14070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.16937 -0.00097 -0.23432 2 R2 -0.57691 -0.53531 0.00000 0.00627 3 R3 0.00400 -0.00498 -0.03687 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05455 -0.17136 0.00000 0.01905 6 R6 -0.00004 0.02143 0.01008 0.02126 7 R7 0.57778 0.58896 0.00000 0.03355 8 R8 -0.00417 -0.00591 0.00000 0.04290 9 R9 -0.00307 -0.00217 -0.01760 0.05178 10 R10 -0.05455 -0.17136 0.00000 0.05627 11 R11 -0.00307 -0.00217 0.00000 0.05678 12 R12 -0.00417 -0.00591 0.00118 0.05727 13 R13 0.05409 0.16937 -0.00165 0.06156 14 R14 -0.00004 0.02143 0.00366 0.07312 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00498 0.01041 0.07781 17 A1 0.11240 0.10644 0.00000 0.07858 18 A2 -0.02022 -0.01581 0.00000 0.08095 19 A3 -0.01256 -0.02280 -0.00015 0.08096 20 A4 0.03846 0.00168 -0.00358 0.08187 21 A5 0.00035 0.02215 -0.00763 0.08351 22 A6 -0.01931 -0.00651 0.00000 0.10079 23 A7 -0.00005 -0.05113 0.00000 0.12374 24 A8 -0.00945 0.03260 -0.02089 0.15595 25 A9 0.00944 0.01724 0.00000 0.15806 26 A10 -0.11149 -0.11620 0.00610 0.15906 27 A11 0.03413 0.03128 0.00000 0.17469 28 A12 0.02483 0.03241 0.00983 0.32041 29 A13 -0.03950 -0.02217 -0.00938 0.34413 30 A14 -0.00198 0.00876 0.00131 0.34436 31 A15 0.02826 0.01154 0.00000 0.34436 32 A16 -0.11149 -0.11620 0.00000 0.34436 33 A17 -0.00198 0.00876 0.00048 0.34441 34 A18 -0.03950 -0.02217 0.00000 0.34441 35 A19 0.02483 0.03241 0.00000 0.34441 36 A20 0.03413 0.03128 -0.00709 0.34466 37 A21 0.02826 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05113 0.00000 0.38581 39 A23 0.00944 0.01724 0.01268 0.39288 40 A24 -0.00945 0.03260 0.00000 0.40708 41 A25 0.11240 0.10644 -0.01170 0.41661 42 A26 0.00035 0.02215 -0.06156 0.52353 43 A27 0.03846 0.00168 0.000001000.00000 44 A28 -0.01256 -0.02280 0.000001000.00000 45 A29 -0.02022 -0.01581 0.000001000.00000 46 A30 -0.01931 -0.00651 0.000001000.00000 47 D1 0.05851 0.06275 0.000001000.00000 48 D2 0.05826 0.07121 0.000001000.00000 49 D3 0.16967 0.12766 0.000001000.00000 50 D4 0.16943 0.13613 0.000001000.00000 51 D5 -0.00542 -0.02203 0.000001000.00000 52 D6 -0.00566 -0.01356 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01225 -0.00210 0.000001000.00000 55 D9 -0.00420 -0.00180 0.000001000.00000 56 D10 0.00420 0.00180 0.000001000.00000 57 D11 -0.00806 -0.00031 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01225 0.00210 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00806 0.00031 0.000001000.00000 62 D16 0.06032 0.05617 0.000001000.00000 63 D17 0.16926 0.14800 0.000001000.00000 64 D18 -0.00266 0.00387 0.000001000.00000 65 D19 0.05906 0.04887 0.000001000.00000 66 D20 0.16801 0.14070 0.000001000.00000 67 D21 -0.00391 -0.00343 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01282 -0.00515 0.000001000.00000 70 D24 -0.00201 0.00076 0.000001000.00000 71 D25 0.00201 -0.00076 0.000001000.00000 72 D26 -0.01081 -0.00591 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01282 0.00515 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01081 0.00591 0.000001000.00000 77 D31 -0.06032 -0.05617 0.000001000.00000 78 D32 -0.05906 -0.04887 0.000001000.00000 79 D33 0.00266 -0.00387 0.000001000.00000 80 D34 0.00391 0.00343 0.000001000.00000 81 D35 -0.16926 -0.14800 0.000001000.00000 82 D36 -0.16801 -0.14070 0.000001000.00000 83 D37 -0.05851 -0.06275 0.000001000.00000 84 D38 0.00542 0.02203 0.000001000.00000 85 D39 -0.16967 -0.12766 0.000001000.00000 86 D40 -0.05826 -0.07121 0.000001000.00000 87 D41 0.00566 0.01356 0.000001000.00000 88 D42 -0.16943 -0.13613 0.000001000.00000 RFO step: Lambda0=4.032385602D-06 Lambda=-4.23432222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07394699 RMS(Int)= 0.00369892 Iteration 2 RMS(Cart)= 0.00420716 RMS(Int)= 0.00144555 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144547 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144547 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091 R2 4.72435 0.00986 0.00000 -0.11079 -0.11052 4.61383 R3 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168 R5 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599 R6 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649 R7 4.84319 0.01154 0.00000 -0.13846 -0.13873 4.70446 R8 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R9 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R10 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599 R11 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R12 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R13 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091 R14 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168 R16 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005 A1 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389 A2 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634 A3 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411 A4 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393 A5 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73191 A6 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629 A7 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163 A8 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239 A9 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574 A10 1.50833 0.01117 0.00000 0.06601 0.06823 1.57656 A11 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674 A12 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581 A13 1.82904 -0.00209 0.00000 -0.06534 -0.06756 1.76148 A14 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79340 A15 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399 A16 1.50833 0.01117 0.00000 0.06601 0.06823 1.57656 A17 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79340 A18 1.82904 -0.00209 0.00000 -0.06534 -0.06756 1.76148 A19 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581 A20 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674 A21 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399 A22 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163 A23 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574 A24 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239 A25 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389 A26 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73191 A27 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393 A28 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411 A29 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634 A30 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629 D1 1.67251 -0.02031 0.00000 -0.12363 -0.12304 1.54948 D2 -1.32059 -0.01078 0.00000 -0.03685 -0.03676 -1.35735 D3 -2.90822 -0.01076 0.00000 -0.12064 -0.11980 -3.02802 D4 0.38187 -0.00124 0.00000 -0.03387 -0.03353 0.34833 D5 -0.11785 -0.01043 0.00000 -0.10198 -0.10199 -0.21983 D6 -3.11095 -0.00090 0.00000 -0.01521 -0.01572 -3.12666 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09222 -0.00053 0.00000 -0.00446 -0.00378 -2.09600 D9 2.10895 0.00085 0.00000 0.01394 0.01361 2.12256 D10 -2.10895 -0.00085 0.00000 -0.01394 -0.01361 -2.12256 D11 2.08202 -0.00137 0.00000 -0.01840 -0.01739 2.06463 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09222 0.00053 0.00000 0.00446 0.00378 2.09600 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08202 0.00137 0.00000 0.01840 0.01739 -2.06463 D16 -1.66014 0.02028 0.00000 0.12092 0.12023 -1.53990 D17 2.78908 0.01617 0.00000 0.15663 0.15619 2.94526 D18 0.24601 0.00557 0.00000 0.04521 0.04474 0.29075 D19 1.33256 0.01071 0.00000 0.03404 0.03393 1.36649 D20 -0.50141 0.00660 0.00000 0.06975 0.06989 -0.43153 D21 -3.04448 -0.00400 0.00000 -0.04167 -0.04156 -3.08604 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09040 0.00011 0.00000 0.01355 0.01131 2.10171 D24 -2.10549 -0.00191 0.00000 -0.02574 -0.02382 -2.12932 D25 2.10549 0.00191 0.00000 0.02574 0.02382 2.12932 D26 -2.08729 0.00202 0.00000 0.03929 0.03513 -2.05216 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09040 -0.00011 0.00000 -0.01355 -0.01131 -2.10171 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08729 -0.00202 0.00000 -0.03929 -0.03513 2.05216 D31 1.66014 -0.02028 0.00000 -0.12092 -0.12023 1.53990 D32 -1.33256 -0.01071 0.00000 -0.03404 -0.03393 -1.36649 D33 -0.24601 -0.00557 0.00000 -0.04521 -0.04474 -0.29075 D34 3.04448 0.00400 0.00000 0.04167 0.04156 3.08604 D35 -2.78908 -0.01617 0.00000 -0.15663 -0.15619 -2.94526 D36 0.50141 -0.00660 0.00000 -0.06975 -0.06989 0.43153 D37 -1.67251 0.02031 0.00000 0.12363 0.12304 -1.54948 D38 0.11785 0.01043 0.00000 0.10198 0.10199 0.21983 D39 2.90822 0.01076 0.00000 0.12064 0.11980 3.02802 D40 1.32059 0.01078 0.00000 0.03685 0.03676 1.35735 D41 3.11095 0.00090 0.00000 0.01521 0.01572 3.12666 D42 -0.38187 0.00124 0.00000 0.03387 0.03353 -0.34833 Item Value Threshold Converged? Maximum Force 0.020307 0.000450 NO RMS Force 0.008769 0.000300 NO Maximum Displacement 0.221010 0.001800 NO RMS Displacement 0.074657 0.001200 NO Predicted change in Energy=-2.508029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339296 2.018712 -0.718575 2 6 0 -0.248103 0.778912 -0.882216 3 6 0 0.107358 -0.304839 -0.116519 4 6 0 1.906401 -0.879039 -1.738652 5 6 0 1.562386 0.201059 -2.514670 6 6 0 2.103680 1.455574 -2.309457 7 1 0 -0.019117 2.880015 -1.251235 8 1 0 -0.838537 0.608610 -1.767509 9 1 0 0.698139 0.118150 -3.153076 10 1 0 2.957610 1.563181 -1.665172 11 1 0 1.905105 2.265862 -2.986237 12 1 0 0.943960 2.205877 0.150465 13 1 0 -0.473124 -1.210543 -0.126787 14 1 0 0.652860 -0.151335 0.798918 15 1 0 2.795434 -0.835179 -1.132966 16 1 0 1.620614 -1.878801 -2.014636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381636 0.000000 3 C 2.411464 1.373740 0.000000 4 C 3.448672 2.850293 2.489493 0.000000 5 C 2.832979 2.505332 2.850293 1.373740 0.000000 6 C 2.441532 2.832979 3.448672 2.411464 1.381636 7 H 1.074257 2.145517 3.383323 4.251551 3.357711 8 H 2.115642 1.077664 2.110658 3.122278 2.547309 9 H 3.109292 2.547309 3.122278 2.110658 1.077664 10 H 2.821191 3.391856 3.743229 2.659864 2.126893 11 H 2.766791 3.357711 4.251551 3.383323 2.145517 12 H 1.075119 2.126893 2.659864 3.743229 3.391856 13 H 3.382060 2.139916 1.075809 2.893120 3.440627 14 H 2.666498 2.122099 1.076642 2.922358 3.454169 15 H 3.788011 3.454169 2.922358 1.076642 2.122099 16 H 4.302575 3.440627 2.893120 1.075809 2.139916 6 7 8 9 10 6 C 0.000000 7 H 2.766791 0.000000 8 H 3.109292 2.469265 0.000000 9 H 2.115642 3.429192 2.126434 0.000000 10 H 1.075119 3.281204 3.915663 3.067113 0.000000 11 H 1.074257 2.662714 3.429192 2.469265 1.829410 12 H 2.821191 1.829410 3.067113 3.915663 2.786464 13 H 4.302575 4.266518 2.476856 3.506524 4.672270 14 H 3.788011 3.720720 3.064038 3.961429 3.784597 15 H 2.666498 4.662441 3.961429 3.064038 2.462047 16 H 3.382060 5.090955 3.506524 2.476856 3.709033 11 12 13 14 15 11 H 0.000000 12 H 3.281204 0.000000 13 H 5.090955 3.709033 0.000000 14 H 4.662441 2.462047 1.801858 0.000000 15 H 3.720720 3.784597 3.440460 2.964868 0.000000 16 H 4.266518 4.672270 2.897288 3.440460 1.801858 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762228 0.957395 1.220766 2 6 0 -0.407199 0.222317 1.252666 3 6 0 -0.407199 -1.151401 1.244747 4 6 0 -0.407199 -1.151401 -1.244747 5 6 0 -0.407199 0.222317 -1.252666 6 6 0 0.762228 0.957395 -1.220766 7 1 0 0.752173 2.025898 1.331357 8 1 0 -1.335816 0.735288 1.063217 9 1 0 -1.335816 0.735288 -1.063217 10 1 0 1.701328 0.463202 -1.393232 11 1 0 0.752173 2.025898 -1.331357 12 1 0 1.701328 0.463202 1.393232 13 1 0 -1.302992 -1.711175 1.448644 14 1 0 0.498330 -1.683078 1.482434 15 1 0 0.498330 -1.683078 -1.482434 16 1 0 -1.302992 -1.711175 -1.448644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803181 3.4233400 2.2638022 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9343686807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 0.008154 Ang= 0.93 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.569100164 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004809777 -0.011448595 -0.014773568 2 6 -0.009484946 0.012379668 0.026839793 3 6 -0.002221285 -0.001002928 -0.004278080 4 6 -0.004264467 -0.000350806 -0.002435815 5 6 0.029824966 -0.000166858 -0.008604559 6 6 -0.017943353 -0.004186489 0.005742122 7 1 0.002034576 -0.002157383 -0.000893116 8 1 -0.006078330 0.002753828 0.008137184 9 1 0.008851448 -0.002011303 -0.005324467 10 1 -0.001248634 0.000949049 -0.000599441 11 1 -0.001650730 -0.000981145 0.002429795 12 1 -0.000192638 0.000612008 -0.001551596 13 1 0.005204365 -0.000876985 -0.007961645 14 1 0.004441458 0.000214999 -0.004178178 15 1 -0.004060591 0.002928594 0.003487818 16 1 -0.008021616 0.003344346 0.003963753 ------------------------------------------------------------------- Cartesian Forces: Max 0.029824966 RMS 0.008195338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013854135 RMS 0.005599533 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 --- -0.23357 0.00607 0.01450 0.01759 0.01944 Eigenvalues --- 0.02306 0.03569 0.04488 0.05560 0.05718 Eigenvalues --- 0.05766 0.05971 0.06459 0.07316 0.07490 Eigenvalues --- 0.07735 0.07784 0.07872 0.07998 0.08431 Eigenvalues --- 0.08604 0.09661 0.12968 0.15515 0.15524 Eigenvalues --- 0.15727 0.17636 0.31960 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38602 0.39221 0.40633 Eigenvalues --- 0.41681 0.518001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59359 -0.53518 -0.17136 -0.17136 0.16903 R1 D17 D35 D20 D36 1 0.16903 0.14489 -0.14489 0.14080 -0.14080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.16903 -0.00184 -0.23357 2 R2 -0.57693 -0.53518 0.00000 0.00607 3 R3 0.00406 -0.00498 -0.02747 0.01450 4 R4 0.00298 -0.00468 0.00000 0.01759 5 R5 -0.05434 -0.17136 0.00000 0.01944 6 R6 -0.00002 0.02153 0.01444 0.02306 7 R7 0.57697 0.59359 0.00000 0.03569 8 R8 -0.00412 -0.00587 0.00000 0.04488 9 R9 -0.00304 -0.00207 -0.01285 0.05560 10 R10 -0.05434 -0.17136 0.00764 0.05718 11 R11 -0.00304 -0.00207 0.00000 0.05766 12 R12 -0.00412 -0.00587 0.00000 0.05971 13 R13 0.05419 0.16903 0.00096 0.06459 14 R14 -0.00002 0.02153 0.00297 0.07316 15 R15 0.00298 -0.00468 0.00000 0.07490 16 R16 0.00406 -0.00498 0.00000 0.07735 17 A1 0.11080 0.10456 -0.00455 0.07784 18 A2 -0.02095 -0.01628 0.00000 0.07872 19 A3 -0.01088 -0.02113 -0.00086 0.07998 20 A4 0.03770 0.00144 -0.00146 0.08431 21 A5 0.00216 0.02394 0.00097 0.08604 22 A6 -0.01768 -0.00534 0.00000 0.09661 23 A7 -0.00004 -0.04956 0.00000 0.12968 24 A8 -0.00957 0.03089 0.00000 0.15515 25 A9 0.00956 0.01694 0.00723 0.15524 26 A10 -0.11023 -0.11039 0.00859 0.15727 27 A11 0.03028 0.02621 0.00000 0.17636 28 A12 0.01787 0.02542 0.00993 0.31960 29 A13 -0.03797 -0.02279 -0.00294 0.34422 30 A14 -0.00279 0.00854 0.00000 0.34436 31 A15 0.02309 0.00800 0.00000 0.34436 32 A16 -0.11023 -0.11039 -0.00080 0.34438 33 A17 -0.00279 0.00854 0.00000 0.34441 34 A18 -0.03797 -0.02279 0.00000 0.34441 35 A19 0.01787 0.02542 0.00016 0.34444 36 A20 0.03028 0.02621 -0.00312 0.34463 37 A21 0.02309 0.00800 0.00000 0.34598 38 A22 -0.00004 -0.04956 0.00000 0.38602 39 A23 0.00956 0.01694 0.00704 0.39221 40 A24 -0.00957 0.03089 0.00000 0.40633 41 A25 0.11080 0.10456 -0.00601 0.41681 42 A26 0.00216 0.02394 -0.03472 0.51800 43 A27 0.03770 0.00144 0.000001000.00000 44 A28 -0.01088 -0.02113 0.000001000.00000 45 A29 -0.02095 -0.01628 0.000001000.00000 46 A30 -0.01768 -0.00534 0.000001000.00000 47 D1 0.06057 0.06648 0.000001000.00000 48 D2 0.05960 0.07234 0.000001000.00000 49 D3 0.17086 0.13083 0.000001000.00000 50 D4 0.16989 0.13669 0.000001000.00000 51 D5 -0.00467 -0.01891 0.000001000.00000 52 D6 -0.00564 -0.01306 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01145 -0.00238 0.000001000.00000 55 D9 -0.00268 -0.00211 0.000001000.00000 56 D10 0.00268 0.00211 0.000001000.00000 57 D11 -0.00877 -0.00027 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01145 0.00238 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00877 0.00027 0.000001000.00000 62 D16 0.06158 0.05287 0.000001000.00000 63 D17 0.17081 0.14489 0.000001000.00000 64 D18 -0.00358 0.00194 0.000001000.00000 65 D19 0.06009 0.04878 0.000001000.00000 66 D20 0.16931 0.14080 0.000001000.00000 67 D21 -0.00508 -0.00215 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01121 -0.00185 0.000001000.00000 70 D24 -0.00076 0.00153 0.000001000.00000 71 D25 0.00076 -0.00153 0.000001000.00000 72 D26 -0.01046 -0.00338 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01121 0.00185 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01046 0.00338 0.000001000.00000 77 D31 -0.06158 -0.05287 0.000001000.00000 78 D32 -0.06009 -0.04878 0.000001000.00000 79 D33 0.00358 -0.00194 0.000001000.00000 80 D34 0.00508 0.00215 0.000001000.00000 81 D35 -0.17081 -0.14489 0.000001000.00000 82 D36 -0.16931 -0.14080 0.000001000.00000 83 D37 -0.06057 -0.06648 0.000001000.00000 84 D38 0.00467 0.01891 0.000001000.00000 85 D39 -0.17086 -0.13083 0.000001000.00000 86 D40 -0.05960 -0.07234 0.000001000.00000 87 D41 0.00564 0.01306 0.000001000.00000 88 D42 -0.16989 -0.13669 0.000001000.00000 RFO step: Lambda0=1.455520371D-05 Lambda=-2.81669298D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06562065 RMS(Int)= 0.00219275 Iteration 2 RMS(Cart)= 0.00300977 RMS(Int)= 0.00069335 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00069334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069334 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654 R2 4.61383 0.00122 0.00000 -0.15738 -0.15728 4.45654 R3 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R4 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036 R5 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221 R6 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550 R7 4.70446 0.00084 0.00000 -0.16648 -0.16658 4.53788 R8 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867 R13 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654 R14 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550 R15 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036 R16 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 A1 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031 A2 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490 A3 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A4 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269 A5 1.73191 -0.00981 0.00000 -0.05004 -0.05018 1.68173 A6 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441 A7 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12655 A8 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984 A9 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095 A10 1.57656 0.00752 0.00000 0.05839 0.05846 1.63502 A11 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649 A12 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946 A13 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551 A14 1.79340 -0.01236 0.00000 -0.08439 -0.08469 1.70870 A15 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549 A16 1.57656 0.00752 0.00000 0.05839 0.05846 1.63502 A17 1.79340 -0.01236 0.00000 -0.08439 -0.08469 1.70870 A18 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551 A19 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946 A20 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649 A21 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549 A22 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12655 A23 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095 A24 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984 A25 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031 A26 1.73191 -0.00981 0.00000 -0.05004 -0.05018 1.68173 A27 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269 A28 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A29 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490 A30 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441 D1 1.54948 -0.01385 0.00000 -0.10426 -0.10428 1.44520 D2 -1.35735 -0.00788 0.00000 -0.04908 -0.04907 -1.40642 D3 -3.02802 -0.00618 0.00000 -0.07091 -0.07091 -3.09893 D4 0.34833 -0.00021 0.00000 -0.01572 -0.01569 0.33264 D5 -0.21983 -0.00686 0.00000 -0.07911 -0.07922 -0.29905 D6 -3.12666 -0.00089 0.00000 -0.02393 -0.02400 3.13252 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09600 -0.00045 0.00000 -0.00549 -0.00466 -2.10067 D9 2.12256 0.00039 0.00000 0.00657 0.00702 2.12957 D10 -2.12256 -0.00039 0.00000 -0.00657 -0.00702 -2.12957 D11 2.06463 -0.00084 0.00000 -0.01206 -0.01168 2.05295 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09600 0.00045 0.00000 0.00549 0.00466 2.10067 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06463 0.00084 0.00000 0.01206 0.01168 -2.05295 D16 -1.53990 0.01375 0.00000 0.10316 0.10314 -1.43676 D17 2.94526 0.01005 0.00000 0.10876 0.10886 3.05412 D18 0.29075 0.00378 0.00000 0.03998 0.03987 0.33062 D19 1.36649 0.00775 0.00000 0.04817 0.04818 1.41467 D20 -0.43153 0.00405 0.00000 0.05377 0.05390 -0.37763 D21 -3.08604 -0.00223 0.00000 -0.01502 -0.01509 -3.10113 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10171 -0.00012 0.00000 0.00634 0.00477 2.10648 D24 -2.12932 -0.00056 0.00000 -0.00838 -0.00764 -2.13696 D25 2.12932 0.00056 0.00000 0.00838 0.00764 2.13696 D26 -2.05216 0.00044 0.00000 0.01472 0.01241 -2.03975 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10171 0.00012 0.00000 -0.00634 -0.00477 -2.10648 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05216 -0.00044 0.00000 -0.01472 -0.01241 2.03975 D31 1.53990 -0.01375 0.00000 -0.10316 -0.10314 1.43676 D32 -1.36649 -0.00775 0.00000 -0.04817 -0.04818 -1.41467 D33 -0.29075 -0.00378 0.00000 -0.03998 -0.03987 -0.33062 D34 3.08604 0.00223 0.00000 0.01502 0.01509 3.10113 D35 -2.94526 -0.01005 0.00000 -0.10876 -0.10886 -3.05412 D36 0.43153 -0.00405 0.00000 -0.05377 -0.05390 0.37763 D37 -1.54948 0.01385 0.00000 0.10426 0.10428 -1.44520 D38 0.21983 0.00686 0.00000 0.07911 0.07922 0.29905 D39 3.02802 0.00618 0.00000 0.07091 0.07091 3.09893 D40 1.35735 0.00788 0.00000 0.04908 0.04907 1.40642 D41 3.12666 0.00089 0.00000 0.02393 0.02400 -3.13252 D42 -0.34833 0.00021 0.00000 0.01572 0.01569 -0.33264 Item Value Threshold Converged? Maximum Force 0.013854 0.000450 NO RMS Force 0.005600 0.000300 NO Maximum Displacement 0.196198 0.001800 NO RMS Displacement 0.065691 0.001200 NO Predicted change in Energy=-1.474772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366694 2.005775 -0.747477 2 6 0 -0.273101 0.788837 -0.858144 3 6 0 0.136909 -0.311491 -0.149031 4 6 0 1.872252 -0.865360 -1.713727 5 6 0 1.589476 0.194359 -2.537564 6 6 0 2.070930 1.461835 -2.284127 7 1 0 0.013498 2.869026 -1.277312 8 1 0 -0.924337 0.634424 -1.702108 9 1 0 0.772151 0.092956 -3.231770 10 1 0 2.891205 1.589032 -1.601964 11 1 0 1.875433 2.274753 -2.956153 12 1 0 1.015056 2.187842 0.089693 13 1 0 -0.414482 -1.232041 -0.180819 14 1 0 0.756683 -0.184731 0.720292 15 1 0 2.705640 -0.806778 -1.037013 16 1 0 1.559955 -1.862221 -1.961099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379320 0.000000 3 C 2.404301 1.371740 0.000000 4 C 3.382862 2.840938 2.401345 0.000000 5 C 2.825038 2.577412 2.840938 1.371740 0.000000 6 C 2.358301 2.825038 3.382862 2.404301 1.379320 7 H 1.072695 2.141268 3.376972 4.194170 3.350491 8 H 2.111560 1.077138 2.105480 3.173388 2.685312 9 H 3.161484 2.685312 3.173388 2.105480 1.077138 10 H 2.697587 3.347598 3.648170 2.659849 2.124843 11 H 2.688288 3.350491 4.194170 3.376972 2.141268 12 H 1.074418 2.124843 2.659849 3.648170 3.347598 13 H 3.378578 2.136049 1.073525 2.777303 3.406569 14 H 2.665474 2.121262 1.075133 2.762644 3.383915 15 H 3.669462 3.383915 2.762644 1.075133 2.121262 16 H 4.225890 3.406569 2.777303 1.073525 2.136049 6 7 8 9 10 6 C 0.000000 7 H 2.688288 0.000000 8 H 3.161484 2.460373 0.000000 9 H 2.111560 3.478797 2.347578 0.000000 10 H 1.074418 3.166225 3.934420 3.063479 0.000000 11 H 1.072695 2.576523 3.478797 2.460373 1.826426 12 H 2.697587 1.826426 3.063479 3.934420 2.596192 13 H 4.225890 4.266640 2.461293 3.531574 4.572272 14 H 3.669462 3.724000 3.060206 3.961836 3.618742 15 H 2.665474 4.562556 3.961836 3.060206 2.468504 16 H 3.378578 5.024321 3.531574 2.461293 3.716497 11 12 13 14 15 11 H 0.000000 12 H 3.166225 0.000000 13 H 5.024321 3.716497 0.000000 14 H 4.562556 2.468504 1.811212 0.000000 15 H 3.724000 3.618742 3.263292 2.696942 0.000000 16 H 4.266640 4.572272 2.732201 3.263292 1.811212 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756265 0.957143 1.179151 2 6 0 -0.404959 0.220882 1.288706 3 6 0 -0.404959 -1.148031 1.200673 4 6 0 -0.404959 -1.148031 -1.200673 5 6 0 -0.404959 0.220882 -1.288706 6 6 0 0.756265 0.957143 -1.179151 7 1 0 0.749545 2.024253 1.288262 8 1 0 -1.343717 0.736393 1.173789 9 1 0 -1.343717 0.736393 -1.173789 10 1 0 1.705447 0.467980 -1.298096 11 1 0 0.749545 2.024253 -1.288262 12 1 0 1.705447 0.467980 1.298096 13 1 0 -1.300155 -1.716988 1.366101 14 1 0 0.510793 -1.691598 1.348471 15 1 0 0.510793 -1.691598 -1.348471 16 1 0 -1.300155 -1.716988 -1.366101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941637 3.5246813 2.3117421 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2763765586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001144 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583971872 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007110396 -0.007543029 -0.014458931 2 6 -0.005184896 0.007403211 0.019397323 3 6 0.001274019 -0.002610839 -0.006313745 4 6 -0.006872964 -0.000010570 0.001032101 5 6 0.020965890 -0.000943324 -0.004181913 6 6 -0.016447369 -0.000024108 0.006782270 7 1 0.000088469 -0.000641352 0.000231845 8 1 -0.004785081 0.002189513 0.006040779 9 1 0.006631541 -0.001454325 -0.004253184 10 1 -0.000185524 0.000812722 -0.000881512 11 1 0.000000607 -0.000613309 0.000311067 12 1 -0.000550988 0.000929367 -0.000551986 13 1 0.002234806 -0.000446047 -0.004268435 14 1 0.002106564 -0.000012772 -0.002144628 15 1 -0.002117618 0.001335458 0.001664167 16 1 -0.004267852 0.001629404 0.001594782 ------------------------------------------------------------------- Cartesian Forces: Max 0.020965890 RMS 0.006195907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010118870 RMS 0.003800445 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 --- -0.23314 0.00599 0.01389 0.01690 0.01963 Eigenvalues --- 0.02307 0.03713 0.04735 0.05512 0.05782 Eigenvalues --- 0.05892 0.06097 0.06580 0.07156 0.07444 Eigenvalues --- 0.07737 0.07893 0.07898 0.07943 0.08682 Eigenvalues --- 0.08854 0.09234 0.13634 0.15303 0.15341 Eigenvalues --- 0.15692 0.17997 0.31796 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34464 0.34598 0.38559 0.39119 0.40598 Eigenvalues --- 0.41675 0.514941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59493 -0.53998 -0.17104 -0.17104 0.16874 R1 D17 D35 D20 D36 1 0.16874 0.14378 -0.14378 0.14053 -0.14053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 0.16874 -0.00021 -0.23314 2 R2 -0.57737 -0.53998 0.00000 0.00599 3 R3 0.00422 -0.00500 -0.02273 0.01389 4 R4 0.00312 -0.00470 0.00000 0.01690 5 R5 -0.05393 -0.17104 0.00000 0.01963 6 R6 0.00009 0.02157 0.00960 0.02307 7 R7 0.57828 0.59493 0.00000 0.03713 8 R8 -0.00398 -0.00588 0.00000 0.04735 9 R9 -0.00290 -0.00209 -0.00366 0.05512 10 R10 -0.05393 -0.17104 0.00000 0.05782 11 R11 -0.00290 -0.00209 0.00928 0.05892 12 R12 -0.00398 -0.00588 0.00000 0.06097 13 R13 0.05443 0.16874 0.00086 0.06580 14 R14 0.00009 0.02157 -0.00220 0.07156 15 R15 0.00312 -0.00470 0.00000 0.07444 16 R16 0.00422 -0.00500 0.00000 0.07737 17 A1 0.10924 0.10492 -0.00080 0.07893 18 A2 -0.02426 -0.01861 0.00000 0.07898 19 A3 -0.00981 -0.02013 -0.00058 0.07943 20 A4 0.03913 0.00230 -0.00062 0.08682 21 A5 0.00290 0.02289 0.00042 0.08854 22 A6 -0.01694 -0.00514 0.00000 0.09234 23 A7 0.00020 -0.04816 0.00000 0.13634 24 A8 -0.00924 0.02985 0.00000 0.15303 25 A9 0.00926 0.01613 0.00278 0.15341 26 A10 -0.11063 -0.10455 -0.00692 0.15692 27 A11 0.02916 0.02397 0.00000 0.17997 28 A12 0.01269 0.02083 0.00759 0.31796 29 A13 -0.03817 -0.02623 -0.00094 0.34424 30 A14 -0.00118 0.00742 0.00000 0.34436 31 A15 0.01949 0.00609 0.00000 0.34436 32 A16 -0.11063 -0.10455 -0.00030 0.34438 33 A17 -0.00118 0.00742 0.00000 0.34441 34 A18 -0.03817 -0.02623 0.00000 0.34441 35 A19 0.01269 0.02083 -0.00013 0.34444 36 A20 0.02916 0.02397 -0.00124 0.34464 37 A21 0.01949 0.00609 0.00000 0.34598 38 A22 0.00020 -0.04816 0.00000 0.38559 39 A23 0.00926 0.01613 0.00658 0.39119 40 A24 -0.00924 0.02985 0.00000 0.40598 41 A25 0.10924 0.10492 -0.00215 0.41675 42 A26 0.00290 0.02289 -0.01980 0.51494 43 A27 0.03913 0.00230 0.000001000.00000 44 A28 -0.00981 -0.02013 0.000001000.00000 45 A29 -0.02426 -0.01861 0.000001000.00000 46 A30 -0.01694 -0.00514 0.000001000.00000 47 D1 0.06189 0.06510 0.000001000.00000 48 D2 0.05959 0.07051 0.000001000.00000 49 D3 0.17226 0.13021 0.000001000.00000 50 D4 0.16996 0.13562 0.000001000.00000 51 D5 -0.00391 -0.01955 0.000001000.00000 52 D6 -0.00621 -0.01413 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00967 -0.00155 0.000001000.00000 55 D9 0.00011 -0.00069 0.000001000.00000 56 D10 -0.00011 0.00069 0.000001000.00000 57 D11 -0.00978 -0.00086 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00967 0.00155 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00978 0.00086 0.000001000.00000 62 D16 0.05936 0.05090 0.000001000.00000 63 D17 0.16923 0.14378 0.000001000.00000 64 D18 -0.00555 0.00109 0.000001000.00000 65 D19 0.05872 0.04766 0.000001000.00000 66 D20 0.16858 0.14053 0.000001000.00000 67 D21 -0.00619 -0.00216 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00930 0.00158 0.000001000.00000 70 D24 0.00170 0.00358 0.000001000.00000 71 D25 -0.00170 -0.00358 0.000001000.00000 72 D26 -0.01100 -0.00199 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00930 -0.00158 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01100 0.00199 0.000001000.00000 77 D31 -0.05936 -0.05090 0.000001000.00000 78 D32 -0.05872 -0.04766 0.000001000.00000 79 D33 0.00555 -0.00109 0.000001000.00000 80 D34 0.00619 0.00216 0.000001000.00000 81 D35 -0.16923 -0.14378 0.000001000.00000 82 D36 -0.16858 -0.14053 0.000001000.00000 83 D37 -0.06189 -0.06510 0.000001000.00000 84 D38 0.00391 0.01955 0.000001000.00000 85 D39 -0.17226 -0.13021 0.000001000.00000 86 D40 -0.05959 -0.07051 0.000001000.00000 87 D41 0.00621 0.01413 0.000001000.00000 88 D42 -0.16996 -0.13562 0.000001000.00000 RFO step: Lambda0=1.923906297D-07 Lambda=-2.00454329D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.06183365 RMS(Int)= 0.00195359 Iteration 2 RMS(Cart)= 0.00281559 RMS(Int)= 0.00046557 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00046556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046556 ClnCor: largest displacement from symmetrization is 3.95D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783 R2 4.45654 -0.00198 0.00000 -0.16959 -0.16956 4.28698 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978 R5 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345 R6 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593 R7 4.53788 -0.00120 0.00000 -0.17755 -0.17758 4.36031 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R10 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783 R14 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593 R15 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458 A2 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002 A3 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531 A4 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050 A5 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577 A6 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918 A7 2.12655 0.00476 0.00000 -0.00280 -0.00318 2.12338 A8 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513 A9 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768 A10 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107 A11 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337 A12 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190 A13 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469 A14 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517 A15 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562 A16 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107 A17 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517 A18 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469 A19 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190 A20 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337 A21 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562 A22 2.12655 0.00476 0.00000 -0.00280 -0.00318 2.12338 A23 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768 A24 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513 A25 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458 A26 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577 A27 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050 A28 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531 A29 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002 A30 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918 D1 1.44520 -0.01006 0.00000 -0.10147 -0.10157 1.34362 D2 -1.40642 -0.00618 0.00000 -0.06005 -0.06008 -1.46650 D3 -3.09893 -0.00332 0.00000 -0.04686 -0.04705 3.13721 D4 0.33264 0.00056 0.00000 -0.00544 -0.00555 0.32709 D5 -0.29905 -0.00525 0.00000 -0.08000 -0.08005 -0.37910 D6 3.13252 -0.00138 0.00000 -0.03858 -0.03855 3.09397 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10067 -0.00010 0.00000 -0.00189 -0.00108 -2.10174 D9 2.12957 0.00047 0.00000 0.00831 0.00931 2.13888 D10 -2.12957 -0.00047 0.00000 -0.00831 -0.00931 -2.13888 D11 2.05295 -0.00057 0.00000 -0.01020 -0.01039 2.04256 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10067 0.00010 0.00000 0.00189 0.00108 2.10174 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05295 0.00057 0.00000 0.01020 0.01039 -2.04256 D16 -1.43676 0.01012 0.00000 0.10040 0.10048 -1.33628 D17 3.05412 0.00613 0.00000 0.07790 0.07805 3.13217 D18 0.33062 0.00329 0.00000 0.04848 0.04849 0.37911 D19 1.41467 0.00617 0.00000 0.05872 0.05870 1.47337 D20 -0.37763 0.00219 0.00000 0.03622 0.03626 -0.34137 D21 -3.10113 -0.00066 0.00000 0.00680 0.00671 -3.09442 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10648 -0.00032 0.00000 0.00104 -0.00015 2.10632 D24 -2.13696 -0.00042 0.00000 -0.00779 -0.00790 -2.14485 D25 2.13696 0.00042 0.00000 0.00779 0.00790 2.14485 D26 -2.03975 0.00010 0.00000 0.00883 0.00774 -2.03201 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10648 0.00032 0.00000 -0.00104 0.00015 -2.10632 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03975 -0.00010 0.00000 -0.00883 -0.00774 2.03201 D31 1.43676 -0.01012 0.00000 -0.10040 -0.10048 1.33628 D32 -1.41467 -0.00617 0.00000 -0.05872 -0.05870 -1.47337 D33 -0.33062 -0.00329 0.00000 -0.04848 -0.04849 -0.37911 D34 3.10113 0.00066 0.00000 -0.00680 -0.00671 3.09442 D35 -3.05412 -0.00613 0.00000 -0.07790 -0.07805 -3.13217 D36 0.37763 -0.00219 0.00000 -0.03622 -0.03626 0.34137 D37 -1.44520 0.01006 0.00000 0.10147 0.10157 -1.34362 D38 0.29905 0.00525 0.00000 0.08000 0.08005 0.37910 D39 3.09893 0.00332 0.00000 0.04686 0.04705 -3.13721 D40 1.40642 0.00618 0.00000 0.06005 0.06008 1.46650 D41 -3.13252 0.00138 0.00000 0.03858 0.03855 -3.09397 D42 -0.33264 -0.00056 0.00000 0.00544 0.00555 -0.32709 Item Value Threshold Converged? Maximum Force 0.010119 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.174182 0.001800 NO RMS Displacement 0.061755 0.001200 NO Predicted change in Energy=-1.023539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396081 1.994330 -0.779686 2 6 0 -0.288055 0.796994 -0.832117 3 6 0 0.168292 -0.322449 -0.182454 4 6 0 1.835727 -0.854643 -1.685921 5 6 0 1.617371 0.188840 -2.550173 6 6 0 2.035476 1.471086 -2.257870 7 1 0 0.030337 2.860556 -1.295401 8 1 0 -1.003534 0.662414 -1.626281 9 1 0 0.856412 0.068776 -3.303329 10 1 0 2.823650 1.620117 -1.543527 11 1 0 1.854826 2.278235 -2.940478 12 1 0 1.083454 2.175535 0.025545 13 1 0 -0.375439 -1.246346 -0.222365 14 1 0 0.848857 -0.221826 0.642785 15 1 0 2.616183 -0.785903 -0.950751 16 1 0 1.514324 -1.849501 -1.926298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380002 0.000000 3 C 2.403339 1.372395 0.000000 4 C 3.318206 2.822647 2.307376 0.000000 5 C 2.808196 2.636705 2.822647 1.372395 0.000000 6 C 2.268574 2.808196 3.318206 2.403339 1.380002 7 H 1.072417 2.138760 3.374789 4.149054 3.351297 8 H 2.109419 1.077367 2.104226 3.219693 2.819041 9 H 3.207559 2.819041 3.219693 2.104226 1.077367 10 H 2.572271 3.296414 3.560479 2.668465 2.125322 11 H 2.622510 3.351297 4.149054 3.374789 2.138760 12 H 1.074111 2.125322 2.668465 3.560479 3.296414 13 H 3.377548 2.134168 1.072764 2.680426 3.383746 14 H 2.672037 2.122710 1.074390 2.607152 3.309719 15 H 3.561996 3.309719 2.607152 1.074390 2.122710 16 H 4.164159 3.383746 2.680426 1.072764 2.134168 6 7 8 9 10 6 C 0.000000 7 H 2.622510 0.000000 8 H 3.207559 2.451571 0.000000 9 H 2.109419 3.536695 2.573770 0.000000 10 H 1.074111 3.066407 3.946059 3.061631 0.000000 11 H 1.072417 2.524705 3.536695 2.451571 1.822967 12 H 2.572271 1.822967 3.061631 3.946059 2.408061 13 H 4.164159 4.264118 2.451295 3.569221 4.494024 14 H 3.561996 3.731973 3.059721 3.956806 3.474554 15 H 2.672037 4.483531 3.956806 3.059721 2.486636 16 H 3.377548 4.978442 3.569221 2.451295 3.728149 11 12 13 14 15 11 H 0.000000 12 H 3.066407 0.000000 13 H 4.978442 3.728149 0.000000 14 H 4.483531 2.486636 1.815771 0.000000 15 H 3.731973 3.474554 3.113255 2.445605 0.000000 16 H 4.264118 4.494024 2.615031 3.113255 1.815771 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195558 1.202729 1.134287 2 6 0 -0.452141 -0.001850 1.318353 3 6 0 0.195558 -1.200532 1.153688 4 6 0 0.195558 -1.200532 -1.153688 5 6 0 -0.452141 -0.001850 -1.318353 6 6 0 0.195558 1.202729 -1.134287 7 1 0 -0.323629 2.132310 1.262352 8 1 0 -1.529048 -0.002301 1.286885 9 1 0 -1.529048 -0.002301 -1.286885 10 1 0 1.266645 1.243020 -1.204030 11 1 0 -0.323629 2.132310 -1.262352 12 1 0 1.266645 1.243020 1.204030 13 1 0 -0.314684 -2.131559 1.307516 14 1 0 1.266859 -1.243546 1.222802 15 1 0 1.266859 -1.243546 -1.222802 16 1 0 -0.314684 -2.131559 -1.307516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5046673 3.6411781 2.3579472 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6354860688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968426 0.000000 0.000000 -0.249302 Ang= -28.87 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.594010018 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007598209 -0.005240279 -0.012996771 2 6 -0.002996700 0.003642589 0.014364767 3 6 0.001707496 -0.001703177 -0.006983724 4 6 -0.007220612 0.001146403 0.001066434 5 6 0.014875554 -0.002061690 -0.001750010 6 6 -0.014324422 0.001756757 0.006770088 7 1 -0.000818711 0.000094562 0.001049889 8 1 -0.003374058 0.001599689 0.005006181 9 1 0.005397853 -0.001200037 -0.002903140 10 1 0.000929955 0.000340615 -0.001567756 11 1 0.001056656 -0.000503998 -0.000641063 12 1 -0.001404233 0.001085616 0.000536899 13 1 0.000442877 -0.000036929 -0.001619452 14 1 -0.000080601 0.000215052 -0.000326428 15 1 -0.000232141 0.000263419 -0.000189789 16 1 -0.001557121 0.000601409 0.000183875 ------------------------------------------------------------------- Cartesian Forces: Max 0.014875554 RMS 0.004934986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007092366 RMS 0.002547054 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 --- -0.23271 0.00594 0.01530 0.01603 0.01978 Eigenvalues --- 0.02301 0.03836 0.04983 0.05380 0.05815 Eigenvalues --- 0.06171 0.06220 0.06548 0.06884 0.07111 Eigenvalues --- 0.07924 0.07998 0.08016 0.08060 0.08858 Eigenvalues --- 0.08966 0.09109 0.14367 0.15131 0.15164 Eigenvalues --- 0.15791 0.18401 0.31634 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38502 0.39023 0.40580 Eigenvalues --- 0.41644 0.513421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58907 -0.55184 -0.17040 -0.17040 0.16844 R1 D17 D35 D20 D36 1 0.16844 0.14517 -0.14517 0.14113 -0.14113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05444 0.16844 0.00235 -0.23271 2 R2 -0.57735 -0.55184 0.00000 0.00594 3 R3 0.00432 -0.00502 -0.01602 0.01530 4 R4 0.00322 -0.00472 0.00000 0.01603 5 R5 -0.05354 -0.17040 0.00000 0.01978 6 R6 0.00016 0.02170 0.00609 0.02301 7 R7 0.58096 0.58907 0.00000 0.03836 8 R8 -0.00388 -0.00594 0.00000 0.04983 9 R9 -0.00281 -0.00214 -0.00117 0.05380 10 R10 -0.05354 -0.17040 0.00000 0.05815 11 R11 -0.00281 -0.00214 0.00000 0.06171 12 R12 -0.00388 -0.00594 -0.00514 0.06220 13 R13 0.05444 0.16844 -0.00043 0.06548 14 R14 0.00016 0.02170 -0.00138 0.06884 15 R15 0.00322 -0.00472 0.00000 0.07111 16 R16 0.00432 -0.00502 0.00000 0.07924 17 A1 0.10797 0.10714 -0.00024 0.07998 18 A2 -0.02946 -0.02261 0.00000 0.08016 19 A3 -0.00968 -0.01994 0.00016 0.08060 20 A4 0.04061 0.00400 0.00000 0.08858 21 A5 0.00337 0.02023 0.00033 0.08966 22 A6 -0.01700 -0.00602 -0.00013 0.09109 23 A7 0.00035 -0.04664 0.00000 0.14367 24 A8 -0.00860 0.02888 0.00000 0.15131 25 A9 0.00876 0.01486 0.00116 0.15164 26 A10 -0.11124 -0.09735 -0.00550 0.15791 27 A11 0.03077 0.02385 0.00000 0.18401 28 A12 0.00910 0.01816 0.00497 0.31634 29 A13 -0.03876 -0.03027 -0.00030 0.34424 30 A14 0.00067 0.00400 0.00000 0.34436 31 A15 0.01719 0.00540 0.00000 0.34436 32 A16 -0.11124 -0.09735 -0.00013 0.34438 33 A17 0.00067 0.00400 0.00000 0.34441 34 A18 -0.03876 -0.03027 0.00000 0.34441 35 A19 0.00910 0.01816 -0.00021 0.34444 36 A20 0.03077 0.02385 -0.00036 0.34465 37 A21 0.01719 0.00540 0.00000 0.34598 38 A22 0.00035 -0.04664 0.00000 0.38502 39 A23 0.00876 0.01486 0.00484 0.39023 40 A24 -0.00860 0.02888 0.00000 0.40580 41 A25 0.10797 0.10714 0.00024 0.41644 42 A26 0.00337 0.02023 -0.01270 0.51342 43 A27 0.04061 0.00400 0.000001000.00000 44 A28 -0.00968 -0.01994 0.000001000.00000 45 A29 -0.02946 -0.02261 0.000001000.00000 46 A30 -0.01700 -0.00602 0.000001000.00000 47 D1 0.06257 0.05954 0.000001000.00000 48 D2 0.05924 0.06609 0.000001000.00000 49 D3 0.17266 0.12714 0.000001000.00000 50 D4 0.16932 0.13369 0.000001000.00000 51 D5 -0.00319 -0.02317 0.000001000.00000 52 D6 -0.00652 -0.01662 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00745 -0.00013 0.000001000.00000 55 D9 0.00380 0.00205 0.000001000.00000 56 D10 -0.00380 -0.00205 0.000001000.00000 57 D11 -0.01125 -0.00217 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00745 0.00013 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01125 0.00217 0.000001000.00000 62 D16 0.05655 0.05199 0.000001000.00000 63 D17 0.16706 0.14517 0.000001000.00000 64 D18 -0.00728 0.00223 0.000001000.00000 65 D19 0.05673 0.04796 0.000001000.00000 66 D20 0.16723 0.14113 0.000001000.00000 67 D21 -0.00710 -0.00180 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00694 0.00492 0.000001000.00000 70 D24 0.00516 0.00684 0.000001000.00000 71 D25 -0.00516 -0.00684 0.000001000.00000 72 D26 -0.01209 -0.00193 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00694 -0.00492 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01209 0.00193 0.000001000.00000 77 D31 -0.05655 -0.05199 0.000001000.00000 78 D32 -0.05673 -0.04796 0.000001000.00000 79 D33 0.00728 -0.00223 0.000001000.00000 80 D34 0.00710 0.00180 0.000001000.00000 81 D35 -0.16706 -0.14517 0.000001000.00000 82 D36 -0.16723 -0.14113 0.000001000.00000 83 D37 -0.06257 -0.05954 0.000001000.00000 84 D38 0.00319 0.02317 0.000001000.00000 85 D39 -0.17266 -0.12714 0.000001000.00000 86 D40 -0.05924 -0.06609 0.000001000.00000 87 D41 0.00652 0.01662 0.000001000.00000 88 D42 -0.16932 -0.13369 0.000001000.00000 RFO step: Lambda0=2.369761603D-05 Lambda=-1.16355436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.05809638 RMS(Int)= 0.00208744 Iteration 2 RMS(Cart)= 0.00298710 RMS(Int)= 0.00052030 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00052028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052028 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977 R2 4.28698 -0.00210 0.00000 -0.16756 -0.16755 4.11943 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949 R5 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712 R6 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36031 0.00061 0.00000 -0.18982 -0.18983 4.17048 R8 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705 R9 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913 R10 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712 R11 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913 R12 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705 R13 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977 R14 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718 A1 1.70458 0.00360 0.00000 0.05583 0.05525 1.75982 A2 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10129 A3 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105 A4 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213 A5 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371 A6 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946 A7 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416 A8 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302 A9 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716 A10 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076 A11 2.11337 -0.00065 0.00000 -0.00495 -0.00593 2.10744 A12 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847 A13 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585 A14 1.63517 -0.00478 0.00000 -0.05601 -0.05567 1.57950 A15 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770 A16 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076 A17 1.63517 -0.00478 0.00000 -0.05601 -0.05567 1.57950 A18 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585 A19 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847 A20 2.11337 -0.00065 0.00000 -0.00495 -0.00593 2.10744 A21 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770 A22 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416 A23 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716 A24 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302 A25 1.70458 0.00360 0.00000 0.05583 0.05525 1.75982 A26 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371 A27 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213 A28 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105 A29 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10129 A30 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946 D1 1.34362 -0.00686 0.00000 -0.10743 -0.10749 1.23613 D2 -1.46650 -0.00439 0.00000 -0.06950 -0.06949 -1.53599 D3 3.13721 -0.00139 0.00000 -0.03555 -0.03589 3.10132 D4 0.32709 0.00108 0.00000 0.00239 0.00212 0.32921 D5 -0.37910 -0.00443 0.00000 -0.10166 -0.10157 -0.48066 D6 3.09397 -0.00196 0.00000 -0.06372 -0.06356 3.03041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10174 0.00021 0.00000 0.00217 0.00292 -2.09882 D9 2.13888 0.00059 0.00000 0.01321 0.01459 2.15347 D10 -2.13888 -0.00059 0.00000 -0.01321 -0.01459 -2.15347 D11 2.04256 -0.00037 0.00000 -0.01104 -0.01166 2.03089 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10174 -0.00021 0.00000 -0.00217 -0.00292 2.09882 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04256 0.00037 0.00000 0.01104 0.01166 -2.03089 D16 -1.33628 0.00709 0.00000 0.10490 0.10498 -1.23130 D17 3.13217 0.00324 0.00000 0.05360 0.05379 -3.09723 D18 0.37911 0.00333 0.00000 0.07444 0.07442 0.45353 D19 1.47337 0.00460 0.00000 0.06662 0.06660 1.53997 D20 -0.34137 0.00074 0.00000 0.01531 0.01540 -0.32596 D21 -3.09442 0.00083 0.00000 0.03615 0.03603 -3.05839 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10632 -0.00053 0.00000 -0.00564 -0.00663 2.09970 D24 -2.14485 -0.00050 0.00000 -0.01263 -0.01357 -2.15843 D25 2.14485 0.00050 0.00000 0.01263 0.01357 2.15843 D26 -2.03201 -0.00003 0.00000 0.00699 0.00695 -2.02506 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10632 0.00053 0.00000 0.00564 0.00663 -2.09970 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03201 0.00003 0.00000 -0.00699 -0.00695 2.02506 D31 1.33628 -0.00709 0.00000 -0.10490 -0.10498 1.23130 D32 -1.47337 -0.00460 0.00000 -0.06662 -0.06660 -1.53997 D33 -0.37911 -0.00333 0.00000 -0.07444 -0.07442 -0.45353 D34 3.09442 -0.00083 0.00000 -0.03615 -0.03603 3.05839 D35 -3.13217 -0.00324 0.00000 -0.05360 -0.05379 3.09723 D36 0.34137 -0.00074 0.00000 -0.01531 -0.01540 0.32596 D37 -1.34362 0.00686 0.00000 0.10743 0.10749 -1.23613 D38 0.37910 0.00443 0.00000 0.10166 0.10157 0.48066 D39 -3.13721 0.00139 0.00000 0.03555 0.03589 -3.10132 D40 1.46650 0.00439 0.00000 0.06950 0.06949 1.53599 D41 -3.09397 0.00196 0.00000 0.06372 0.06356 -3.03041 D42 -0.32709 -0.00108 0.00000 -0.00239 -0.00212 -0.32921 Item Value Threshold Converged? Maximum Force 0.007092 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.188313 0.001800 NO RMS Displacement 0.057918 0.001200 NO Predicted change in Energy=-6.552433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423515 1.981055 -0.812599 2 6 0 -0.301333 0.805583 -0.802150 3 6 0 0.200603 -0.333576 -0.219762 4 6 0 1.795446 -0.842602 -1.657776 5 6 0 1.649046 0.183082 -2.560738 6 6 0 1.998835 1.478261 -2.233009 7 1 0 0.036226 2.853189 -1.302653 8 1 0 -1.082851 0.693949 -1.535374 9 1 0 0.956063 0.043190 -3.373790 10 1 0 2.763802 1.644940 -1.497863 11 1 0 1.845278 2.275795 -2.933811 12 1 0 1.137395 2.164040 -0.031390 13 1 0 -0.350066 -1.253592 -0.250586 14 1 0 0.924725 -0.252364 0.568925 15 1 0 2.533073 -0.765699 -0.881265 16 1 0 1.484204 -1.839035 -1.904482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381031 0.000000 3 C 2.399722 1.374336 0.000000 4 C 3.251085 2.800909 2.206925 0.000000 5 C 2.791169 2.698910 2.800909 1.374336 0.000000 6 C 2.179908 2.791169 3.251085 2.399722 1.381031 7 H 1.072737 2.134746 3.369740 4.108508 3.363546 8 H 2.109072 1.077427 2.105682 3.265052 2.962367 9 H 3.255553 2.962367 3.265052 2.105682 1.077427 10 H 2.461605 3.253242 3.481100 2.674163 2.123538 11 H 2.570569 3.363546 4.108508 3.369740 2.134746 12 H 1.073962 2.123538 2.674163 3.481100 3.253242 13 H 3.373015 2.132323 1.072667 2.598522 3.375986 14 H 2.673571 2.121867 1.073767 2.462668 3.241766 15 H 3.464045 3.241766 2.462668 1.073767 2.121867 16 H 4.112220 3.375986 2.598522 1.072667 2.132323 6 7 8 9 10 6 C 0.000000 7 H 2.570569 0.000000 8 H 3.255553 2.443115 0.000000 9 H 2.109072 3.609959 2.821424 0.000000 10 H 1.073962 2.989588 3.962641 3.058206 0.000000 11 H 1.072737 2.503344 3.609959 2.443115 1.817583 12 H 2.461605 1.817583 3.058206 3.962641 2.250602 13 H 4.112220 4.256961 2.445520 3.625192 4.433211 14 H 3.464045 3.733188 3.058422 3.953902 3.354635 15 H 2.673571 4.416805 3.953902 3.058422 2.498922 16 H 3.373015 4.947303 3.625192 2.445520 3.733737 11 12 13 14 15 11 H 0.000000 12 H 2.989588 0.000000 13 H 4.947303 3.733737 0.000000 14 H 4.416805 2.498922 1.816356 0.000000 15 H 3.733188 3.354635 2.991369 2.225612 0.000000 16 H 4.256961 4.433211 2.538239 2.991369 1.816356 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189139 1.200611 1.089954 2 6 0 -0.438931 -0.001651 1.349455 3 6 0 0.189139 -1.199072 1.103462 4 6 0 0.189139 -1.199072 -1.103462 5 6 0 -0.438931 -0.001651 -1.349455 6 6 0 0.189139 1.200611 -1.089954 7 1 0 -0.325513 2.127836 1.251672 8 1 0 -1.514614 -0.000440 1.410712 9 1 0 -1.514614 -0.000440 -1.410712 10 1 0 1.261353 1.250627 -1.125301 11 1 0 -0.325513 2.127836 -1.251672 12 1 0 1.261353 1.250627 1.125301 13 1 0 -0.319043 -2.129085 1.269119 14 1 0 1.261738 -1.248264 1.112806 15 1 0 1.261738 -1.248264 -1.112806 16 1 0 -0.319043 -2.129085 -1.269119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345177 3.7519628 2.4001387 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0465895625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600142082 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005580941 -0.001700869 -0.009260871 2 6 -0.001006202 0.000601556 0.008558440 3 6 -0.000248419 -0.001066753 -0.004696489 4 6 -0.004767491 0.000375598 -0.000621802 5 6 0.008305188 -0.002370356 0.000162690 6 6 -0.009536555 0.003124175 0.004370039 7 1 -0.000859117 0.000514584 0.001205369 8 1 -0.001894528 0.000924257 0.003848033 9 1 0.004016226 -0.000962276 -0.001481484 10 1 0.001769904 -0.000062070 -0.002077220 11 1 0.001344894 -0.000188869 -0.000781910 12 1 -0.002055603 0.001158915 0.001372104 13 1 -0.000457566 0.000056262 0.000167266 14 1 -0.002189509 0.000511049 0.001628360 15 1 0.001801215 -0.000762668 -0.001969933 16 1 0.000196622 -0.000152534 -0.000422592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009536555 RMS 0.003258237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539972 RMS 0.001545973 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 --- -0.23190 0.00590 0.01500 0.01633 0.01995 Eigenvalues --- 0.02366 0.03971 0.05145 0.05174 0.06024 Eigenvalues --- 0.06264 0.06389 0.06506 0.06742 0.06831 Eigenvalues --- 0.07975 0.08120 0.08175 0.08206 0.08645 Eigenvalues --- 0.09333 0.09494 0.14951 0.14967 0.15198 Eigenvalues --- 0.15924 0.18815 0.31450 0.34425 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38468 0.38953 0.40584 Eigenvalues --- 0.41598 0.511221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57853 -0.56765 -0.16953 -0.16953 0.16779 R1 D17 D35 D36 D20 1 0.16779 0.14647 -0.14647 -0.14102 0.14102 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05408 0.16779 0.00418 -0.23190 2 R2 -0.57810 -0.56765 0.00000 0.00590 3 R3 0.00429 -0.00503 0.00000 0.01500 4 R4 0.00319 -0.00472 -0.00784 0.01633 5 R5 -0.05333 -0.16953 0.00000 0.01995 6 R6 0.00014 0.02191 0.00340 0.02366 7 R7 0.58307 0.57853 0.00000 0.03971 8 R8 -0.00390 -0.00600 0.00000 0.05145 9 R9 -0.00283 -0.00218 -0.00009 0.05174 10 R10 -0.05333 -0.16953 0.00000 0.06024 11 R11 -0.00283 -0.00218 0.00000 0.06264 12 R12 -0.00390 -0.00600 0.00024 0.06389 13 R13 0.05408 0.16779 0.00056 0.06506 14 R14 0.00014 0.02191 0.00000 0.06742 15 R15 0.00319 -0.00472 0.00089 0.06831 16 R16 0.00429 -0.00503 0.00000 0.07975 17 A1 0.10788 0.11040 0.00037 0.08120 18 A2 -0.03655 -0.02864 0.00000 0.08175 19 A3 -0.01129 -0.02147 -0.00045 0.08206 20 A4 0.04151 0.00692 0.00000 0.08645 21 A5 0.00319 0.01748 0.00116 0.09333 22 A6 -0.01832 -0.00841 0.00101 0.09494 23 A7 0.00032 -0.04542 0.00000 0.14951 24 A8 -0.00779 0.02800 0.00024 0.14967 25 A9 0.00803 0.01352 0.00000 0.15198 26 A10 -0.11129 -0.08932 -0.00277 0.15924 27 A11 0.03561 0.02597 0.00000 0.18815 28 A12 0.00817 0.01768 0.00439 0.31450 29 A13 -0.03973 -0.03315 -0.00006 0.34425 30 A14 0.00095 -0.00059 0.00000 0.34436 31 A15 0.01675 0.00600 0.00000 0.34436 32 A16 -0.11129 -0.08932 -0.00010 0.34438 33 A17 0.00095 -0.00059 0.00000 0.34441 34 A18 -0.03973 -0.03315 0.00000 0.34441 35 A19 0.00817 0.01768 -0.00036 0.34444 36 A20 0.03561 0.02597 0.00019 0.34466 37 A21 0.01675 0.00600 0.00000 0.34598 38 A22 0.00032 -0.04542 0.00000 0.38468 39 A23 0.00803 0.01352 0.00537 0.38953 40 A24 -0.00779 0.02800 0.00000 0.40584 41 A25 0.10788 0.11040 0.00248 0.41598 42 A26 0.00319 0.01748 -0.00733 0.51122 43 A27 0.04151 0.00692 0.000001000.00000 44 A28 -0.01129 -0.02147 0.000001000.00000 45 A29 -0.03655 -0.02864 0.000001000.00000 46 A30 -0.01832 -0.00841 0.000001000.00000 47 D1 0.06159 0.05146 0.000001000.00000 48 D2 0.05825 0.05980 0.000001000.00000 49 D3 0.17078 0.12315 0.000001000.00000 50 D4 0.16744 0.13149 0.000001000.00000 51 D5 -0.00312 -0.02879 0.000001000.00000 52 D6 -0.00646 -0.02044 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00530 0.00136 0.000001000.00000 55 D9 0.00810 0.00589 0.000001000.00000 56 D10 -0.00810 -0.00589 0.000001000.00000 57 D11 -0.01339 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00530 -0.00136 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01339 0.00453 0.000001000.00000 62 D16 0.05512 0.05515 0.000001000.00000 63 D17 0.16578 0.14647 0.000001000.00000 64 D18 -0.00783 0.00579 0.000001000.00000 65 D19 0.05524 0.04970 0.000001000.00000 66 D20 0.16589 0.14102 0.000001000.00000 67 D21 -0.00772 0.00033 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00439 0.00757 0.000001000.00000 70 D24 0.00938 0.01070 0.000001000.00000 71 D25 -0.00938 -0.01070 0.000001000.00000 72 D26 -0.01377 -0.00314 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00439 -0.00757 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01377 0.00314 0.000001000.00000 77 D31 -0.05512 -0.05515 0.000001000.00000 78 D32 -0.05524 -0.04970 0.000001000.00000 79 D33 0.00783 -0.00579 0.000001000.00000 80 D34 0.00772 -0.00033 0.000001000.00000 81 D35 -0.16578 -0.14647 0.000001000.00000 82 D36 -0.16589 -0.14102 0.000001000.00000 83 D37 -0.06159 -0.05146 0.000001000.00000 84 D38 0.00312 0.02879 0.000001000.00000 85 D39 -0.17078 -0.12315 0.000001000.00000 86 D40 -0.05825 -0.05980 0.000001000.00000 87 D41 0.00646 0.02044 0.000001000.00000 88 D42 -0.16744 -0.13149 0.000001000.00000 RFO step: Lambda0=7.534306047D-05 Lambda=-3.82029703D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03757372 RMS(Int)= 0.00137918 Iteration 2 RMS(Cart)= 0.00184053 RMS(Int)= 0.00052091 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00052091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052091 ClnCor: largest displacement from symmetrization is 7.84D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485 R2 4.11943 -0.00021 0.00000 -0.11141 -0.11137 4.00806 R3 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899 R4 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937 R5 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591 R7 4.17048 0.00454 0.00000 -0.14836 -0.14840 4.02208 R8 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831 R9 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R10 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846 R11 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R12 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831 R13 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591 R15 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937 R16 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899 A1 1.75982 0.00167 0.00000 0.03988 0.03932 1.79914 A2 2.10129 -0.00059 0.00000 -0.00817 -0.00976 2.09152 A3 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112 A4 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325 A5 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783 A6 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349 A7 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10860 A8 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A9 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683 A10 1.75076 0.00092 0.00000 0.04682 0.04619 1.79695 A11 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839 A12 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457 A13 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450 A14 1.57950 -0.00067 0.00000 -0.00151 -0.00102 1.57848 A15 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738 A16 1.75076 0.00092 0.00000 0.04682 0.04619 1.79695 A17 1.57950 -0.00067 0.00000 -0.00151 -0.00102 1.57848 A18 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450 A19 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457 A20 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839 A21 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738 A22 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10860 A23 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683 A24 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A25 1.75982 0.00167 0.00000 0.03988 0.03932 1.79914 A26 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783 A27 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325 A28 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112 A29 2.10129 -0.00059 0.00000 -0.00817 -0.00976 2.09152 A30 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349 D1 1.23613 -0.00327 0.00000 -0.08400 -0.08413 1.15200 D2 -1.53599 -0.00217 0.00000 -0.06476 -0.06477 -1.60075 D3 3.10132 -0.00010 0.00000 -0.02260 -0.02306 3.07826 D4 0.32921 0.00100 0.00000 -0.00336 -0.00370 0.32551 D5 -0.48066 -0.00325 0.00000 -0.10962 -0.10935 -0.59001 D6 3.03041 -0.00215 0.00000 -0.09038 -0.08999 2.94042 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09882 0.00030 0.00000 0.00254 0.00276 -2.09606 D9 2.15347 0.00050 0.00000 0.01382 0.01445 2.16792 D10 -2.15347 -0.00050 0.00000 -0.01382 -0.01445 -2.16792 D11 2.03089 -0.00020 0.00000 -0.01128 -0.01169 2.01920 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09882 -0.00030 0.00000 -0.00254 -0.00276 2.09606 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03089 0.00020 0.00000 0.01128 0.01169 -2.01920 D16 -1.23130 0.00365 0.00000 0.08020 0.08043 -1.15087 D17 -3.09723 0.00099 0.00000 0.01643 0.01691 -3.08032 D18 0.45353 0.00328 0.00000 0.10297 0.10266 0.55618 D19 1.53997 0.00258 0.00000 0.06084 0.06095 1.60091 D20 -0.32596 -0.00007 0.00000 -0.00293 -0.00258 -0.32854 D21 -3.05839 0.00222 0.00000 0.08360 0.08317 -2.97522 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09970 -0.00053 0.00000 -0.00834 -0.00861 2.09109 D24 -2.15843 -0.00047 0.00000 -0.01592 -0.01669 -2.17512 D25 2.15843 0.00047 0.00000 0.01592 0.01669 2.17512 D26 -2.02506 -0.00007 0.00000 0.00758 0.00808 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09970 0.00053 0.00000 0.00834 0.00861 -2.09109 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02506 0.00007 0.00000 -0.00758 -0.00808 2.01698 D31 1.23130 -0.00365 0.00000 -0.08020 -0.08043 1.15087 D32 -1.53997 -0.00258 0.00000 -0.06084 -0.06095 -1.60091 D33 -0.45353 -0.00328 0.00000 -0.10297 -0.10266 -0.55618 D34 3.05839 -0.00222 0.00000 -0.08360 -0.08317 2.97522 D35 3.09723 -0.00099 0.00000 -0.01643 -0.01691 3.08032 D36 0.32596 0.00007 0.00000 0.00293 0.00258 0.32854 D37 -1.23613 0.00327 0.00000 0.08400 0.08413 -1.15200 D38 0.48066 0.00325 0.00000 0.10962 0.10935 0.59001 D39 -3.10132 0.00010 0.00000 0.02260 0.02306 -3.07826 D40 1.53599 0.00217 0.00000 0.06476 0.06477 1.60075 D41 -3.03041 0.00215 0.00000 0.09038 0.08999 -2.94042 D42 -0.32921 -0.00100 0.00000 0.00336 0.00370 -0.32551 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.169905 0.001800 NO RMS Displacement 0.037454 0.001200 NO Predicted change in Energy=-2.180493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440536 1.974410 -0.836593 2 6 0 -0.309250 0.813003 -0.776331 3 6 0 0.223834 -0.346257 -0.249769 4 6 0 1.761928 -0.837170 -1.636613 5 6 0 1.676187 0.179312 -2.566529 6 6 0 1.973267 1.485210 -2.218602 7 1 0 0.031053 2.851040 -1.302067 8 1 0 -1.142964 0.721690 -1.452560 9 1 0 1.045973 0.023048 -3.426247 10 1 0 2.741893 1.662033 -1.489765 11 1 0 1.845344 2.271974 -2.937948 12 1 0 1.151693 2.169577 -0.055938 13 1 0 -0.345953 -1.255822 -0.258828 14 1 0 0.947449 -0.271969 0.539117 15 1 0 2.497455 -0.766684 -0.858469 16 1 0 1.475516 -1.837179 -1.901182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383719 0.000000 3 C 2.403502 1.380337 0.000000 4 C 3.207973 2.784408 2.128395 0.000000 5 C 2.782425 2.747422 2.784408 1.380337 0.000000 6 C 2.120973 2.782425 3.207973 2.403502 1.383719 7 H 1.073695 2.132088 3.371528 4.087877 3.382818 8 H 2.110971 1.077359 2.110771 3.301865 3.079401 9 H 3.298587 3.079401 3.301865 2.110771 1.077359 10 H 2.412562 3.246431 3.451296 2.688478 2.119815 11 H 2.545137 3.382818 4.087877 3.371528 2.132088 12 H 1.073898 2.119815 2.688478 3.451296 3.246431 13 H 3.374430 2.132883 1.073335 2.552787 3.387350 14 H 2.682491 2.118220 1.073069 2.390947 3.221762 15 H 3.427097 3.221762 2.390947 1.073069 2.118220 16 H 4.090568 3.387350 2.552787 1.073335 2.132883 6 7 8 9 10 6 C 0.000000 7 H 2.545137 0.000000 8 H 3.298587 2.436206 0.000000 9 H 2.110971 3.679639 3.029024 0.000000 10 H 1.073898 2.966078 3.997217 3.051620 0.000000 11 H 1.073695 2.510593 3.679639 2.436206 1.809161 12 H 2.412562 1.809161 3.051620 3.997217 2.200499 13 H 4.090568 4.254033 2.443517 3.688565 4.423107 14 H 3.427097 3.739375 3.053516 3.977544 3.328176 15 H 2.682491 4.400891 3.977544 3.053516 2.521300 16 H 3.374430 4.942146 3.688565 2.443517 3.743990 11 12 13 14 15 11 H 0.000000 12 H 2.966078 0.000000 13 H 4.942146 3.743990 0.000000 14 H 4.400891 2.521300 1.810406 0.000000 15 H 3.739375 3.328176 2.946828 2.144880 0.000000 16 H 4.254033 4.423107 2.520526 2.946828 1.810406 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705324 0.990213 1.060487 2 6 0 -0.379811 0.190806 1.373711 3 6 0 -0.379811 -1.154382 1.064197 4 6 0 -0.379811 -1.154382 -1.064197 5 6 0 -0.379811 0.190806 -1.373711 6 6 0 0.705324 0.990213 -1.060487 7 1 0 0.665419 2.045333 1.255296 8 1 0 -1.331974 0.674813 1.514512 9 1 0 -1.331974 0.674813 -1.514512 10 1 0 1.689286 0.561850 -1.100250 11 1 0 0.665419 2.045333 -1.255296 12 1 0 1.689286 0.561850 1.100250 13 1 0 -1.248182 -1.753995 1.260263 14 1 0 0.551238 -1.687822 1.072440 15 1 0 0.551238 -1.687822 -1.072440 16 1 0 -1.248182 -1.753995 -1.260263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468522 3.8169467 2.4159220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6649900732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972714 0.000000 0.000000 0.232009 Ang= 26.83 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602338383 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310501 -0.000200362 -0.002781974 2 6 0.000556828 -0.000422411 0.003410826 3 6 -0.002956898 0.001144500 -0.001025290 4 6 -0.000452580 0.000345198 -0.003283346 5 6 0.003046579 -0.001217064 0.001165906 6 6 -0.002700524 0.000760665 -0.000067039 7 1 -0.000523257 0.000150593 0.000446140 8 1 -0.000197834 0.000124004 0.001866124 9 1 0.001807557 -0.000516056 0.000057934 10 1 0.000812686 0.000091722 -0.000429887 11 1 0.000493617 -0.000173962 -0.000470740 12 1 -0.000410401 0.000482093 0.000672927 13 1 -0.000521523 0.000065109 0.000088346 14 1 -0.001492893 0.000327478 0.002043544 15 1 0.002100050 -0.000819280 -0.001196084 16 1 0.000128091 -0.000142227 -0.000497387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410826 RMS 0.001335176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005670787 RMS 0.000967435 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 --- -0.23124 0.00588 0.01416 0.01663 0.02001 Eigenvalues --- 0.02377 0.04094 0.04939 0.05235 0.06209 Eigenvalues --- 0.06247 0.06401 0.06477 0.06573 0.06909 Eigenvalues --- 0.07881 0.08177 0.08229 0.08265 0.08660 Eigenvalues --- 0.09650 0.09854 0.14859 0.14859 0.15838 Eigenvalues --- 0.16057 0.19134 0.31225 0.34426 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38455 0.38799 0.40624 Eigenvalues --- 0.41525 0.508391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R13 1 0.58106 -0.56917 0.16816 0.16816 -0.16765 R1 D17 D35 D36 D20 1 -0.16765 -0.14550 0.14550 0.13925 -0.13925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 -0.16765 -0.00326 -0.23124 2 R2 -0.58133 0.58106 0.00000 0.00588 3 R3 0.00414 0.00494 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00180 0.01663 5 R5 -0.05329 0.16816 0.00000 0.02001 6 R6 0.00003 -0.02209 -0.00062 0.02377 7 R7 0.58273 -0.56917 0.00000 0.04094 8 R8 -0.00406 0.00596 0.00073 0.04939 9 R9 -0.00297 0.00230 0.00000 0.05235 10 R10 -0.05329 0.16816 -0.00144 0.06209 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00406 0.00596 0.00000 0.06401 13 R13 0.05344 -0.16765 -0.00110 0.06477 14 R14 0.00003 -0.02209 0.00000 0.06573 15 R15 0.00305 0.00475 0.00226 0.06909 16 R16 0.00414 0.00494 0.00000 0.07881 17 A1 0.10925 -0.11318 0.00047 0.08177 18 A2 -0.04330 0.03494 -0.00103 0.08229 19 A3 -0.01503 0.02548 0.00000 0.08265 20 A4 0.04232 -0.01033 0.00000 0.08660 21 A5 0.00182 -0.01723 0.00166 0.09650 22 A6 -0.02106 0.01247 0.00047 0.09854 23 A7 0.00001 0.04433 -0.00007 0.14859 24 A8 -0.00707 -0.02755 0.00000 0.14859 25 A9 0.00719 -0.01230 0.00000 0.15838 26 A10 -0.11004 0.08308 -0.00108 0.16057 27 A11 0.04265 -0.02975 0.00000 0.19134 28 A12 0.01212 -0.01985 0.00285 0.31225 29 A13 -0.04132 0.03367 0.00070 0.34426 30 A14 -0.00098 0.00180 0.00000 0.34436 31 A15 0.01945 -0.00817 0.00000 0.34436 32 A16 -0.11004 0.08308 0.00030 0.34438 33 A17 -0.00098 0.00180 0.00000 0.34441 34 A18 -0.04132 0.03367 0.00000 0.34441 35 A19 0.01212 -0.01985 0.00052 0.34446 36 A20 0.04265 -0.02975 0.00028 0.34467 37 A21 0.01945 -0.00817 0.00000 0.34598 38 A22 0.00001 0.04433 0.00000 0.38455 39 A23 0.00719 -0.01230 0.00305 0.38799 40 A24 -0.00707 -0.02755 0.00000 0.40624 41 A25 0.10925 -0.11318 0.00158 0.41525 42 A26 0.00182 -0.01723 -0.00574 0.50839 43 A27 0.04232 -0.01033 0.000001000.00000 44 A28 -0.01503 0.02548 0.000001000.00000 45 A29 -0.04330 0.03494 0.000001000.00000 46 A30 -0.02106 0.01247 0.000001000.00000 47 D1 0.05768 -0.04339 0.000001000.00000 48 D2 0.05576 -0.05286 0.000001000.00000 49 D3 0.16654 -0.11912 0.000001000.00000 50 D4 0.16462 -0.12859 0.000001000.00000 51 D5 -0.00452 0.03598 0.000001000.00000 52 D6 -0.00644 0.02651 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00426 -0.00146 0.000001000.00000 55 D9 0.01142 -0.00907 0.000001000.00000 56 D10 -0.01142 0.00907 0.000001000.00000 57 D11 -0.01569 0.00760 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00426 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01569 -0.00760 0.000001000.00000 62 D16 0.05607 -0.05847 0.000001000.00000 63 D17 0.16576 -0.14550 0.000001000.00000 64 D18 -0.00605 -0.01361 0.000001000.00000 65 D19 0.05491 -0.05222 0.000001000.00000 66 D20 0.16461 -0.13925 0.000001000.00000 67 D21 -0.00721 -0.00736 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00319 -0.00839 0.000001000.00000 70 D24 0.01245 -0.01309 0.000001000.00000 71 D25 -0.01245 0.01309 0.000001000.00000 72 D26 -0.01564 0.00470 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00319 0.00839 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01564 -0.00470 0.000001000.00000 77 D31 -0.05607 0.05847 0.000001000.00000 78 D32 -0.05491 0.05222 0.000001000.00000 79 D33 0.00605 0.01361 0.000001000.00000 80 D34 0.00721 0.00736 0.000001000.00000 81 D35 -0.16576 0.14550 0.000001000.00000 82 D36 -0.16461 0.13925 0.000001000.00000 83 D37 -0.05768 0.04339 0.000001000.00000 84 D38 0.00452 -0.03598 0.000001000.00000 85 D39 -0.16654 0.11912 0.000001000.00000 86 D40 -0.05576 0.05286 0.000001000.00000 87 D41 0.00644 -0.02651 0.000001000.00000 88 D42 -0.16462 0.12859 0.000001000.00000 RFO step: Lambda0=4.585858543D-05 Lambda=-5.17293518D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031602 RMS(Int)= 0.00014519 Iteration 2 RMS(Cart)= 0.00012072 RMS(Int)= 0.00009749 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009749 ClnCor: largest displacement from symmetrization is 8.96D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400 R2 4.00806 0.00157 0.00000 0.00046 0.00047 4.00853 R3 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980 R4 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076 R5 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251 R6 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522 R7 4.02208 0.00567 0.00000 -0.01983 -0.01984 4.00224 R8 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935 R9 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968 R10 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251 R11 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968 R12 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935 R13 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400 R14 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522 R15 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076 R16 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980 A1 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450 A2 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758 A3 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020 A4 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809 A5 1.60783 -0.00009 0.00000 0.00726 0.00727 1.61510 A6 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940 A7 2.10860 0.00181 0.00000 0.00110 0.00107 2.10967 A8 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218 A9 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486 A10 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587 A11 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044 A12 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841 A13 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500 A14 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228 A15 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024 A16 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587 A17 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228 A18 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500 A19 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841 A20 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044 A21 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024 A22 2.10860 0.00181 0.00000 0.00110 0.00107 2.10967 A23 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486 A24 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218 A25 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450 A26 1.60783 -0.00009 0.00000 0.00726 0.00727 1.61510 A27 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809 A28 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020 A29 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758 A30 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940 D1 1.15200 -0.00091 0.00000 -0.01606 -0.01607 1.13593 D2 -1.60075 -0.00049 0.00000 -0.01272 -0.01272 -1.61347 D3 3.07826 0.00005 0.00000 -0.00812 -0.00815 3.07011 D4 0.32551 0.00047 0.00000 -0.00478 -0.00480 0.32071 D5 -0.59001 -0.00101 0.00000 -0.02760 -0.02759 -0.61760 D6 2.94042 -0.00059 0.00000 -0.02426 -0.02424 2.91618 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09606 0.00002 0.00000 -0.00216 -0.00217 -2.09824 D9 2.16792 0.00002 0.00000 -0.00027 -0.00027 2.16765 D10 -2.16792 -0.00002 0.00000 0.00027 0.00027 -2.16765 D11 2.01920 0.00000 0.00000 -0.00190 -0.00190 2.01730 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09606 -0.00002 0.00000 0.00216 0.00217 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01920 0.00000 0.00000 0.00190 0.00190 -2.01730 D16 -1.15087 0.00123 0.00000 0.01420 0.01423 -1.13664 D17 -3.08032 0.00031 0.00000 -0.00155 -0.00144 -3.08176 D18 0.55618 0.00201 0.00000 0.04579 0.04570 0.60188 D19 1.60091 0.00089 0.00000 0.01125 0.01127 1.61218 D20 -0.32854 -0.00004 0.00000 -0.00450 -0.00440 -0.33294 D21 -2.97522 0.00167 0.00000 0.04284 0.04274 -2.93249 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09109 -0.00014 0.00000 0.00167 0.00172 2.09280 D24 -2.17512 0.00003 0.00000 0.00078 0.00085 -2.17427 D25 2.17512 -0.00003 0.00000 -0.00078 -0.00085 2.17427 D26 -2.01698 -0.00017 0.00000 0.00089 0.00086 -2.01612 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09109 0.00014 0.00000 -0.00167 -0.00172 -2.09280 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00017 0.00000 -0.00089 -0.00086 2.01612 D31 1.15087 -0.00123 0.00000 -0.01420 -0.01423 1.13664 D32 -1.60091 -0.00089 0.00000 -0.01125 -0.01127 -1.61218 D33 -0.55618 -0.00201 0.00000 -0.04579 -0.04570 -0.60188 D34 2.97522 -0.00167 0.00000 -0.04284 -0.04274 2.93249 D35 3.08032 -0.00031 0.00000 0.00155 0.00144 3.08176 D36 0.32854 0.00004 0.00000 0.00450 0.00440 0.33294 D37 -1.15200 0.00091 0.00000 0.01606 0.01607 -1.13593 D38 0.59001 0.00101 0.00000 0.02760 0.02759 0.61760 D39 -3.07826 -0.00005 0.00000 0.00812 0.00815 -3.07011 D40 1.60075 0.00049 0.00000 0.01272 0.01272 1.61347 D41 -2.94042 0.00059 0.00000 0.02426 0.02424 -2.91618 D42 -0.32551 -0.00047 0.00000 0.00478 0.00480 -0.32071 Item Value Threshold Converged? Maximum Force 0.005671 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.038374 0.001800 NO RMS Displacement 0.010338 0.001200 NO Predicted change in Energy=-2.382139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439928 1.975155 -0.837339 2 6 0 -0.311263 0.815677 -0.768404 3 6 0 0.227074 -0.348855 -0.253312 4 6 0 1.757580 -0.837346 -1.633316 5 6 0 1.684633 0.178647 -2.568033 6 6 0 1.972840 1.485897 -2.219511 7 1 0 0.024090 2.850120 -1.301301 8 1 0 -1.153775 0.727078 -1.433415 9 1 0 1.066280 0.018505 -3.435159 10 1 0 2.747714 1.667090 -1.497309 11 1 0 1.846068 2.268600 -2.944114 12 1 0 1.146016 2.178303 -0.053115 13 1 0 -0.353074 -1.252529 -0.258789 14 1 0 0.931757 -0.274708 0.553864 15 1 0 2.511127 -0.778795 -0.870198 16 1 0 1.476967 -1.836622 -1.908872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383268 0.000000 3 C 2.405705 1.382483 0.000000 4 C 3.206236 2.785798 2.117896 0.000000 5 C 2.787837 2.761896 2.785798 1.382483 0.000000 6 C 2.121225 2.787837 3.206236 2.405705 1.383268 7 H 1.074125 2.129648 3.372376 4.088108 3.390985 8 H 2.110188 1.076993 2.111165 3.311098 3.105590 9 H 3.312019 3.105590 3.311098 2.111165 1.076993 10 H 2.419987 3.257844 3.459073 2.696491 2.119446 11 H 2.549871 3.390985 4.088108 3.372376 2.129648 12 H 1.074633 2.119446 2.696491 3.459073 3.257844 13 H 3.373651 2.130477 1.073885 2.552755 3.396045 14 H 2.690581 2.117175 1.074062 2.404641 3.243238 15 H 3.446040 3.243238 2.404641 1.074062 2.117175 16 H 4.093077 3.396045 2.552755 1.073885 2.130477 6 7 8 9 10 6 C 0.000000 7 H 2.549871 0.000000 8 H 3.312019 2.431486 0.000000 9 H 2.110188 3.695613 3.072084 0.000000 10 H 1.074633 2.975921 4.013641 3.049642 0.000000 11 H 1.074125 2.521231 3.695613 2.431486 1.807767 12 H 2.419987 1.807767 3.049642 4.013641 2.216410 13 H 4.093077 4.249801 2.437153 3.703974 4.435425 14 H 3.446040 3.745670 3.049967 4.002046 3.357914 15 H 2.690581 4.420433 4.002046 3.049967 2.536059 16 H 3.373651 4.944243 3.703974 2.437153 3.749691 11 12 13 14 15 11 H 0.000000 12 H 2.975921 0.000000 13 H 4.944243 3.749691 0.000000 14 H 4.420433 2.536059 1.807576 0.000000 15 H 3.745670 3.357914 2.966799 2.185512 0.000000 16 H 4.249801 4.435425 2.532387 2.966799 1.807576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180854 1.202826 1.060612 2 6 0 -0.421094 -0.000700 1.380948 3 6 0 0.180854 -1.202879 1.058948 4 6 0 0.180854 -1.202879 -1.058948 5 6 0 -0.421094 -0.000700 -1.380948 6 6 0 0.180854 1.202826 -1.060612 7 1 0 -0.334495 2.123781 1.260615 8 1 0 -1.486861 0.000501 1.536042 9 1 0 -1.486861 0.000501 -1.536042 10 1 0 1.252258 1.271132 -1.108205 11 1 0 -0.334495 2.123781 -1.260615 12 1 0 1.252258 1.271132 1.108205 13 1 0 -0.327187 -2.126010 1.266194 14 1 0 1.252593 -1.264880 1.092756 15 1 0 1.252593 -1.264880 -1.092756 16 1 0 -0.327187 -2.126010 -1.266194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458731 3.8057894 2.4078902 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4527309382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972709 0.000000 0.000000 -0.232029 Ang= -26.83 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602615235 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002011699 0.000304919 -0.000085136 2 6 0.001438426 0.000582352 0.001143978 3 6 -0.002213458 0.000266907 0.000452574 4 6 0.000613594 -0.000635402 -0.002096479 5 6 0.001207525 0.000656049 0.001352173 6 6 0.000110908 -0.000372553 -0.001999015 7 1 -0.000170575 -0.000003779 0.000161671 8 1 0.000060808 0.000023666 0.000955565 9 1 0.000905090 -0.000245803 0.000194305 10 1 -0.000537274 0.000170146 0.000440112 11 1 0.000158577 -0.000108835 -0.000135115 12 1 0.000495082 -0.000159350 -0.000490727 13 1 -0.000095815 -0.000087438 -0.000273957 14 1 -0.000069157 -0.000108163 0.000450052 15 1 0.000390855 -0.000254985 0.000035276 16 1 -0.000282888 -0.000027730 -0.000105280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213458 RMS 0.000786192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198773 RMS 0.000534964 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23066 0.00587 0.01400 0.01435 0.02002 Eigenvalues --- 0.02409 0.04141 0.04846 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07144 Eigenvalues --- 0.07875 0.08176 0.08253 0.08302 0.08634 Eigenvalues --- 0.09735 0.09949 0.14846 0.14848 0.15941 Eigenvalues --- 0.16085 0.19189 0.31004 0.34419 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34598 0.38466 0.38604 0.40649 Eigenvalues --- 0.41519 0.503841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58548 -0.56524 -0.16800 -0.16800 0.16783 R10 D17 D35 D36 D20 1 0.16783 -0.14390 0.14390 0.13759 -0.13759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.16800 -0.00035 -0.23066 2 R2 -0.58334 0.58548 0.00000 0.00587 3 R3 0.00405 0.00488 0.00000 0.01400 4 R4 0.00296 0.00461 0.00081 0.01435 5 R5 -0.05334 0.16783 0.00000 0.02002 6 R6 -0.00004 -0.02255 0.00013 0.02409 7 R7 0.58157 -0.56524 0.00000 0.04141 8 R8 -0.00415 0.00605 0.00075 0.04846 9 R9 -0.00306 0.00255 0.00000 0.05296 10 R10 -0.05334 0.16783 -0.00013 0.06145 11 R11 -0.00306 0.00255 0.00000 0.06224 12 R12 -0.00415 0.00605 0.00000 0.06452 13 R13 0.05316 -0.16800 -0.00032 0.06504 14 R14 -0.00004 -0.02255 0.00000 0.06627 15 R15 0.00296 0.00461 0.00034 0.07144 16 R16 0.00405 0.00488 0.00000 0.07875 17 A1 0.11028 -0.11397 -0.00014 0.08176 18 A2 -0.04446 0.03627 0.00000 0.08253 19 A3 -0.01615 0.02706 -0.00057 0.08302 20 A4 0.04270 -0.01084 0.00000 0.08634 21 A5 0.00069 -0.01899 0.00007 0.09735 22 A6 -0.02181 0.01379 -0.00031 0.09949 23 A7 -0.00018 0.04594 -0.00004 0.14846 24 A8 -0.00692 -0.02834 0.00000 0.14848 25 A9 0.00691 -0.01297 0.00000 0.15941 26 A10 -0.10914 0.08169 -0.00020 0.16085 27 A11 0.04499 -0.03090 0.00000 0.19189 28 A12 0.01529 -0.02128 0.00227 0.31004 29 A13 -0.04243 0.03383 0.00042 0.34419 30 A14 -0.00200 -0.00021 0.00000 0.34436 31 A15 0.02147 -0.00931 0.00000 0.34436 32 A16 -0.10914 0.08169 0.00014 0.34437 33 A17 -0.00200 -0.00021 0.00000 0.34441 34 A18 -0.04243 0.03383 0.00000 0.34441 35 A19 0.01529 -0.02128 -0.00002 0.34445 36 A20 0.04499 -0.03090 -0.00013 0.34468 37 A21 0.02147 -0.00931 0.00000 0.34598 38 A22 -0.00018 0.04594 0.00000 0.38466 39 A23 0.00691 -0.01297 -0.00229 0.38604 40 A24 -0.00692 -0.02834 0.00000 0.40649 41 A25 0.11028 -0.11397 0.00001 0.41519 42 A26 0.00069 -0.01899 -0.00353 0.50384 43 A27 0.04270 -0.01084 0.000001000.00000 44 A28 -0.01615 0.02706 0.000001000.00000 45 A29 -0.04446 0.03627 0.000001000.00000 46 A30 -0.02181 0.01379 0.000001000.00000 47 D1 0.05537 -0.04198 0.000001000.00000 48 D2 0.05442 -0.05158 0.000001000.00000 49 D3 0.16453 -0.11799 0.000001000.00000 50 D4 0.16358 -0.12759 0.000001000.00000 51 D5 -0.00595 0.03957 0.000001000.00000 52 D6 -0.00690 0.02997 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00428 -0.00092 0.000001000.00000 55 D9 0.01200 -0.00918 0.000001000.00000 56 D10 -0.01200 0.00918 0.000001000.00000 57 D11 -0.01628 0.00826 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00428 0.00092 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01628 -0.00826 0.000001000.00000 62 D16 0.05752 -0.05865 0.000001000.00000 63 D17 0.16618 -0.14390 0.000001000.00000 64 D18 -0.00429 -0.01770 0.000001000.00000 65 D19 0.05547 -0.05234 0.000001000.00000 66 D20 0.16413 -0.13759 0.000001000.00000 67 D21 -0.00634 -0.01139 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00365 -0.00803 0.000001000.00000 70 D24 0.01248 -0.01328 0.000001000.00000 71 D25 -0.01248 0.01328 0.000001000.00000 72 D26 -0.01613 0.00525 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00365 0.00803 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01613 -0.00525 0.000001000.00000 77 D31 -0.05752 0.05865 0.000001000.00000 78 D32 -0.05547 0.05234 0.000001000.00000 79 D33 0.00429 0.01770 0.000001000.00000 80 D34 0.00634 0.01139 0.000001000.00000 81 D35 -0.16618 0.14390 0.000001000.00000 82 D36 -0.16413 0.13759 0.000001000.00000 83 D37 -0.05537 0.04198 0.000001000.00000 84 D38 0.00595 -0.03957 0.000001000.00000 85 D39 -0.16453 0.11799 0.000001000.00000 86 D40 -0.05442 0.05158 0.000001000.00000 87 D41 0.00690 -0.02997 0.000001000.00000 88 D42 -0.16358 0.12759 0.000001000.00000 RFO step: Lambda0=5.326014483D-07 Lambda=-1.22694084D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747077 RMS(Int)= 0.00003884 Iteration 2 RMS(Cart)= 0.00004322 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350 R2 4.00853 0.00135 0.00000 -0.00458 -0.00458 4.00396 R3 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998 R4 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074 R5 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473 R6 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463 R7 4.00224 0.00220 0.00000 -0.01186 -0.01187 3.99037 R8 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003 R9 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102 R10 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473 R11 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102 R12 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003 R13 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350 R14 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463 R15 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074 R16 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998 A1 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773 A2 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739 A3 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128 A4 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206 A5 1.61510 -0.00085 0.00000 -0.00895 -0.00893 1.60616 A6 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916 A7 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103 A9 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135 A10 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029 A11 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632 A12 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947 A13 1.76500 0.00045 0.00000 0.00115 0.00118 1.76619 A14 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752 A15 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A16 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029 A17 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752 A18 1.76500 0.00045 0.00000 0.00115 0.00118 1.76619 A19 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947 A20 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632 A21 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A22 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482 A23 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103 A25 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773 A26 1.61510 -0.00085 0.00000 -0.00895 -0.00893 1.60616 A27 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206 A28 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128 A29 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739 A30 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916 D1 1.13593 -0.00076 0.00000 -0.01104 -0.01105 1.12489 D2 -1.61347 -0.00057 0.00000 -0.01158 -0.01158 -1.62505 D3 3.07011 -0.00014 0.00000 -0.00392 -0.00393 3.06618 D4 0.32071 0.00005 0.00000 -0.00446 -0.00446 0.31624 D5 -0.61760 0.00014 0.00000 -0.00272 -0.00272 -0.62032 D6 2.91618 0.00034 0.00000 -0.00326 -0.00325 2.91293 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09728 D9 2.16765 0.00009 0.00000 0.00273 0.00274 2.17039 D10 -2.16765 -0.00009 0.00000 -0.00273 -0.00274 -2.17039 D11 2.01730 -0.00006 0.00000 -0.00177 -0.00178 2.01552 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09728 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01730 0.00006 0.00000 0.00177 0.00178 -2.01552 D16 -1.13664 0.00086 0.00000 0.01044 0.01045 -1.12619 D17 -3.08176 0.00046 0.00000 0.00782 0.00784 -3.07392 D18 0.60188 0.00050 0.00000 0.01966 0.01966 0.62154 D19 1.61218 0.00070 0.00000 0.01149 0.01150 1.62368 D20 -0.33294 0.00030 0.00000 0.00887 0.00888 -0.32405 D21 -2.93249 0.00035 0.00000 0.02071 0.02071 -2.91178 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09280 0.00002 0.00000 0.00345 0.00346 2.09626 D24 -2.17427 0.00001 0.00000 0.00225 0.00225 -2.17201 D25 2.17427 -0.00001 0.00000 -0.00225 -0.00225 2.17201 D26 -2.01612 0.00001 0.00000 0.00120 0.00120 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09280 -0.00002 0.00000 -0.00345 -0.00346 -2.09626 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01612 -0.00001 0.00000 -0.00120 -0.00120 2.01492 D31 1.13664 -0.00086 0.00000 -0.01044 -0.01045 1.12619 D32 -1.61218 -0.00070 0.00000 -0.01149 -0.01150 -1.62368 D33 -0.60188 -0.00050 0.00000 -0.01966 -0.01966 -0.62154 D34 2.93249 -0.00035 0.00000 -0.02071 -0.02071 2.91178 D35 3.08176 -0.00046 0.00000 -0.00782 -0.00784 3.07392 D36 0.33294 -0.00030 0.00000 -0.00887 -0.00888 0.32405 D37 -1.13593 0.00076 0.00000 0.01104 0.01105 -1.12489 D38 0.61760 -0.00014 0.00000 0.00272 0.00272 0.62032 D39 -3.07011 0.00014 0.00000 0.00392 0.00393 -3.06618 D40 1.61347 0.00057 0.00000 0.01158 0.01158 1.62505 D41 -2.91618 -0.00034 0.00000 0.00326 0.00325 -2.91293 D42 -0.32071 -0.00005 0.00000 0.00446 0.00446 -0.31624 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.029987 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-6.144468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439789 1.977233 -0.840086 2 6 0 -0.309797 0.817560 -0.762713 3 6 0 0.229360 -0.351128 -0.254792 4 6 0 1.755327 -0.838170 -1.630703 5 6 0 1.690555 0.179108 -2.566359 6 6 0 1.970951 1.488533 -2.220681 7 1 0 0.019264 2.850962 -1.302363 8 1 0 -1.159695 0.729995 -1.417877 9 1 0 1.082148 0.014466 -3.439267 10 1 0 2.739357 1.676615 -1.493366 11 1 0 1.845563 2.268062 -2.949072 12 1 0 1.153276 2.182844 -0.063253 13 1 0 -0.355514 -1.252143 -0.264431 14 1 0 0.929245 -0.283541 0.558054 15 1 0 2.512241 -0.788785 -0.869277 16 1 0 1.471890 -1.835395 -1.912137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383007 0.000000 3 C 2.410003 1.383656 0.000000 4 C 3.206589 2.785603 2.111615 0.000000 5 C 2.788850 2.768062 2.785603 1.383656 0.000000 6 C 2.118803 2.788850 3.206589 2.410003 1.383007 7 H 1.074217 2.129372 3.375636 4.090406 3.395542 8 H 2.108980 1.076677 2.109754 3.316894 3.121924 9 H 3.319762 3.121924 3.316894 2.109754 1.076677 10 H 2.409389 3.251025 3.456283 2.703946 2.119865 11 H 2.551196 3.395542 4.090406 3.375636 2.129372 12 H 1.074620 2.119865 2.703946 3.456283 3.251025 13 H 3.375316 2.129330 1.074243 2.548278 3.396138 14 H 2.702862 2.119451 1.074768 2.404305 3.248937 15 H 3.456409 3.248937 2.404305 1.074768 2.119451 16 H 4.092757 3.396138 2.548278 1.074243 2.129330 6 7 8 9 10 6 C 0.000000 7 H 2.551196 0.000000 8 H 3.319762 2.429359 0.000000 9 H 2.108980 3.706992 3.102235 0.000000 10 H 1.074620 2.968919 4.013028 3.048870 0.000000 11 H 1.074217 2.527211 3.706992 2.429359 1.807694 12 H 2.409389 1.807694 3.048870 4.013028 2.194799 13 H 4.092757 4.248909 2.430229 3.708201 4.434651 14 H 3.456409 3.756903 3.048807 4.011329 3.365566 15 H 2.702862 4.432860 4.011329 3.048807 2.553285 16 H 3.375316 4.944076 3.708201 2.430229 3.757134 11 12 13 14 15 11 H 0.000000 12 H 2.968919 0.000000 13 H 4.944076 3.757134 0.000000 14 H 4.432860 2.553285 1.807008 0.000000 15 H 3.756903 3.365566 2.967247 2.190530 0.000000 16 H 4.248909 4.434651 2.528739 2.967247 1.807008 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373381 1.159618 1.059401 2 6 0 -0.373381 -0.184749 1.384031 3 6 0 0.694757 -1.000748 1.055807 4 6 0 0.694757 -1.000748 -1.055807 5 6 0 -0.373381 -0.184749 -1.384031 6 6 0 -0.373381 1.159618 -1.059401 7 1 0 -1.244047 1.754752 1.263605 8 1 0 -1.326866 -0.656112 1.551117 9 1 0 -1.326866 -0.656112 -1.551117 10 1 0 0.555135 1.699270 -1.097399 11 1 0 -1.244047 1.754752 -1.263605 12 1 0 0.555135 1.699270 1.097399 13 1 0 0.640877 -2.053173 1.264370 14 1 0 1.686933 -0.589462 1.095265 15 1 0 1.686933 -0.589462 -1.095265 16 1 0 0.640877 -2.053173 -1.264370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389032 3.8090075 2.4035895 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3852916335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973820 0.000000 0.000000 -0.227322 Ang= -26.28 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602692736 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002711682 -0.000213474 0.001316654 2 6 0.001217115 0.001122950 0.000392673 3 6 -0.001209329 0.000063921 0.000776235 4 6 0.000806094 -0.000579340 -0.001041000 5 6 0.000690035 0.001291178 0.000867922 6 6 0.001289353 -0.001490483 -0.002290938 7 1 -0.000125394 -0.000105482 0.000103247 8 1 0.000068531 0.000063836 0.000385955 9 1 0.000381707 -0.000036121 0.000103575 10 1 -0.000362958 0.000022695 0.000186616 11 1 0.000067645 -0.000167094 -0.000070809 12 1 0.000199448 -0.000156807 -0.000320485 13 1 -0.000051688 0.000087621 -0.000086745 14 1 -0.000039070 -0.000016105 -0.000176255 15 1 -0.000169620 0.000025563 -0.000058543 16 1 -0.000050185 0.000087141 -0.000088101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711682 RMS 0.000777579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299607 RMS 0.000408676 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23339 0.00587 0.01392 0.01651 0.01999 Eigenvalues --- 0.02658 0.04134 0.04500 0.05295 0.06099 Eigenvalues --- 0.06223 0.06448 0.06607 0.06646 0.07197 Eigenvalues --- 0.07866 0.08198 0.08272 0.08326 0.08654 Eigenvalues --- 0.09779 0.09974 0.14864 0.14866 0.15994 Eigenvalues --- 0.16154 0.19255 0.30427 0.34421 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34469 0.34598 0.38211 0.38469 0.40674 Eigenvalues --- 0.41580 0.493211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58177 -0.57380 -0.17053 -0.17053 0.16929 R10 D17 D35 D42 D4 1 0.16929 -0.13401 0.13401 0.13072 -0.13072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 -0.17053 0.00114 -0.23339 2 R2 -0.58394 0.58177 0.00000 0.00587 3 R3 0.00404 0.00479 0.00000 0.01392 4 R4 0.00295 0.00422 0.00053 0.01651 5 R5 -0.05327 0.16929 0.00000 0.01999 6 R6 -0.00005 -0.02282 0.00007 0.02658 7 R7 0.58176 -0.57380 0.00000 0.04134 8 R8 -0.00416 0.00641 0.00061 0.04500 9 R9 -0.00307 0.00300 0.00000 0.05295 10 R10 -0.05327 0.16929 -0.00020 0.06099 11 R11 -0.00307 0.00300 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05306 -0.17053 0.00023 0.06607 14 R14 -0.00005 -0.02282 0.00000 0.06646 15 R15 0.00295 0.00422 -0.00005 0.07197 16 R16 0.00404 0.00479 0.00000 0.07866 17 A1 0.11045 -0.10876 0.00007 0.08198 18 A2 -0.04495 0.03522 0.00000 0.08272 19 A3 -0.01566 0.02720 0.00024 0.08326 20 A4 0.04290 -0.00537 0.00000 0.08654 21 A5 0.00020 -0.02671 0.00051 0.09779 22 A6 -0.02158 0.01273 -0.00007 0.09974 23 A7 -0.00015 0.04971 0.00006 0.14864 24 A8 -0.00675 -0.02917 0.00000 0.14866 25 A9 0.00668 -0.01574 0.00000 0.15994 26 A10 -0.10911 0.08712 -0.00093 0.16154 27 A11 0.04553 -0.03575 0.00000 0.19255 28 A12 0.01616 -0.02148 0.00139 0.30427 29 A13 -0.04311 0.03629 -0.00012 0.34421 30 A14 -0.00159 0.00514 0.00000 0.34436 31 A15 0.02191 -0.01249 0.00000 0.34436 32 A16 -0.10911 0.08712 -0.00007 0.34439 33 A17 -0.00159 0.00514 0.00000 0.34441 34 A18 -0.04311 0.03629 0.00000 0.34441 35 A19 0.01616 -0.02148 -0.00014 0.34448 36 A20 0.04553 -0.03575 -0.00019 0.34469 37 A21 0.02191 -0.01249 0.00000 0.34598 38 A22 -0.00015 0.04971 -0.00102 0.38211 39 A23 0.00668 -0.01574 0.00000 0.38469 40 A24 -0.00675 -0.02917 0.00000 0.40674 41 A25 0.11045 -0.10876 -0.00091 0.41580 42 A26 0.00020 -0.02671 -0.00275 0.49321 43 A27 0.04290 -0.00537 0.000001000.00000 44 A28 -0.01566 0.02720 0.000001000.00000 45 A29 -0.04495 0.03522 0.000001000.00000 46 A30 -0.02158 0.01273 0.000001000.00000 47 D1 0.05453 -0.05499 0.000001000.00000 48 D2 0.05373 -0.06444 0.000001000.00000 49 D3 0.16409 -0.12126 0.000001000.00000 50 D4 0.16329 -0.13072 0.000001000.00000 51 D5 -0.00640 0.03254 0.000001000.00000 52 D6 -0.00720 0.02308 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00372 -0.00068 0.000001000.00000 55 D9 0.01275 -0.00687 0.000001000.00000 56 D10 -0.01275 0.00687 0.000001000.00000 57 D11 -0.01648 0.00619 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00372 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01648 -0.00619 0.000001000.00000 62 D16 0.05719 -0.04461 0.000001000.00000 63 D17 0.16588 -0.13401 0.000001000.00000 64 D18 -0.00424 0.00609 0.000001000.00000 65 D19 0.05510 -0.03804 0.000001000.00000 66 D20 0.16379 -0.12744 0.000001000.00000 67 D21 -0.00633 0.01266 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00367 -0.00486 0.000001000.00000 70 D24 0.01268 -0.01159 0.000001000.00000 71 D25 -0.01268 0.01159 0.000001000.00000 72 D26 -0.01634 0.00673 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00367 0.00486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01634 -0.00673 0.000001000.00000 77 D31 -0.05719 0.04461 0.000001000.00000 78 D32 -0.05510 0.03804 0.000001000.00000 79 D33 0.00424 -0.00609 0.000001000.00000 80 D34 0.00633 -0.01266 0.000001000.00000 81 D35 -0.16588 0.13401 0.000001000.00000 82 D36 -0.16379 0.12744 0.000001000.00000 83 D37 -0.05453 0.05499 0.000001000.00000 84 D38 0.00640 -0.03254 0.000001000.00000 85 D39 -0.16409 0.12126 0.000001000.00000 86 D40 -0.05373 0.06444 0.000001000.00000 87 D41 0.00720 -0.02308 0.000001000.00000 88 D42 -0.16329 0.13072 0.000001000.00000 RFO step: Lambda0=5.569810636D-06 Lambda=-6.24783764D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441754 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 7.48D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R2 4.00396 0.00230 0.00000 0.00833 0.00833 4.01228 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021 R5 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453 R6 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543 R7 3.99037 0.00137 0.00000 0.00971 0.00971 4.00008 R8 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R9 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057 R10 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453 R11 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057 R12 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R14 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543 R15 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80918 A2 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696 A3 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A4 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478 A5 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211 A6 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918 A7 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463 A8 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248 A9 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150 A10 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131 A11 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404 A12 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175 A13 1.76619 0.00021 0.00000 -0.00377 -0.00377 1.76241 A14 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059 A15 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772 A16 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131 A17 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059 A18 1.76619 0.00021 0.00000 -0.00377 -0.00377 1.76241 A19 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175 A20 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404 A21 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772 A22 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463 A23 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150 A24 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248 A25 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80918 A26 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211 A27 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478 A28 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A29 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696 A30 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918 D1 1.12489 -0.00042 0.00000 -0.00235 -0.00235 1.12254 D2 -1.62505 -0.00035 0.00000 -0.00642 -0.00642 -1.63147 D3 3.06618 -0.00006 0.00000 0.00185 0.00185 3.06803 D4 0.31624 0.00000 0.00000 -0.00222 -0.00222 0.31402 D5 -0.62032 0.00010 0.00000 0.00153 0.00153 -0.61879 D6 2.91293 0.00016 0.00000 -0.00254 -0.00254 2.91039 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09728 0.00003 0.00000 0.00071 0.00071 -2.09656 D9 2.17039 0.00002 0.00000 0.00127 0.00127 2.17166 D10 -2.17039 -0.00002 0.00000 -0.00127 -0.00127 -2.17166 D11 2.01552 0.00001 0.00000 -0.00056 -0.00056 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09728 -0.00003 0.00000 -0.00071 -0.00071 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01552 -0.00001 0.00000 0.00056 0.00056 -2.01496 D16 -1.12619 0.00039 0.00000 0.00257 0.00257 -1.12362 D17 -3.07392 0.00014 0.00000 0.00766 0.00766 -3.06626 D18 0.62154 0.00009 0.00000 0.00763 0.00763 0.62917 D19 1.62368 0.00032 0.00000 0.00692 0.00691 1.63059 D20 -0.32405 0.00007 0.00000 0.01201 0.01201 -0.31204 D21 -2.91178 0.00003 0.00000 0.01198 0.01198 -2.89980 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09626 -0.00003 0.00000 0.00352 0.00352 2.09978 D24 -2.17201 -0.00001 0.00000 0.00373 0.00373 -2.16828 D25 2.17201 0.00001 0.00000 -0.00373 -0.00373 2.16828 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01513 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09626 0.00003 0.00000 -0.00352 -0.00352 -2.09978 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00021 2.01513 D31 1.12619 -0.00039 0.00000 -0.00257 -0.00257 1.12362 D32 -1.62368 -0.00032 0.00000 -0.00692 -0.00691 -1.63059 D33 -0.62154 -0.00009 0.00000 -0.00763 -0.00763 -0.62917 D34 2.91178 -0.00003 0.00000 -0.01198 -0.01198 2.89980 D35 3.07392 -0.00014 0.00000 -0.00766 -0.00766 3.06626 D36 0.32405 -0.00007 0.00000 -0.01201 -0.01201 0.31204 D37 -1.12489 0.00042 0.00000 0.00235 0.00235 -1.12254 D38 0.62032 -0.00010 0.00000 -0.00153 -0.00153 0.61879 D39 -3.06618 0.00006 0.00000 -0.00185 -0.00185 -3.06803 D40 1.62505 0.00035 0.00000 0.00642 0.00642 1.63147 D41 -2.91293 -0.00016 0.00000 0.00254 0.00254 -2.91039 D42 -0.31624 0.00000 0.00000 0.00222 0.00222 -0.31402 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.017108 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy=-2.849424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437524 1.977569 -0.839336 2 6 0 -0.311784 0.819064 -0.759446 3 6 0 0.228466 -0.349395 -0.252455 4 6 0 1.758146 -0.837622 -1.631713 5 6 0 1.694221 0.178808 -2.568190 6 6 0 1.971870 1.487852 -2.222802 7 1 0 0.015166 2.851374 -1.299331 8 1 0 -1.166386 0.731744 -1.409198 9 1 0 1.091202 0.011191 -3.444785 10 1 0 2.737058 1.677465 -1.492905 11 1 0 1.848738 2.266153 -2.952598 12 1 0 1.154095 2.182699 -0.065604 13 1 0 -0.355836 -1.250596 -0.267527 14 1 0 0.925255 -0.284476 0.562954 15 1 0 2.516721 -0.792424 -0.872015 16 1 0 1.469505 -1.833189 -1.913372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382021 0.000000 3 C 2.408920 1.383548 0.000000 4 C 3.208926 2.791070 2.116753 0.000000 5 C 2.793522 2.775886 2.791070 1.383548 0.000000 6 C 2.123209 2.793522 3.208926 2.408920 1.382021 7 H 1.074019 2.128064 3.374369 4.093549 3.401741 8 H 2.109348 1.077101 2.110101 3.326456 3.135614 9 H 3.329009 3.135614 3.326456 2.110101 1.077101 10 H 2.409371 3.251193 3.455418 2.702443 2.118896 11 H 2.557475 3.401741 4.093549 3.374369 2.128064 12 H 1.074343 2.118896 2.702443 3.455418 3.251193 13 H 3.373045 2.127772 1.074150 2.549602 3.396908 14 H 2.705762 2.120568 1.074533 2.411689 3.257301 15 H 3.463667 3.257301 2.411689 1.074533 2.120568 16 H 4.091505 3.396908 2.549602 1.074150 2.127772 6 7 8 9 10 6 C 0.000000 7 H 2.557475 0.000000 8 H 3.329009 2.429190 0.000000 9 H 2.109348 3.718530 3.124022 0.000000 10 H 1.074343 2.970560 4.017246 3.048794 0.000000 11 H 1.074019 2.537274 3.718530 2.429190 1.807309 12 H 2.409371 1.807309 3.048794 4.017246 2.190484 13 H 4.091505 4.245988 2.426948 3.712276 4.431826 14 H 3.463667 3.758979 3.049106 4.022056 3.370223 15 H 2.705762 4.440455 4.022056 3.049106 2.556248 16 H 3.373045 4.943407 3.712276 2.426948 3.756085 11 12 13 14 15 11 H 0.000000 12 H 2.970560 0.000000 13 H 4.943407 3.756085 0.000000 14 H 4.440455 2.556248 1.806731 0.000000 15 H 3.758979 3.370223 2.971012 2.202252 0.000000 16 H 4.245988 4.431826 2.525884 2.971012 1.806731 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372927 1.159178 1.061604 2 6 0 -0.372927 -0.183761 1.387943 3 6 0 0.694049 -1.000555 1.058377 4 6 0 0.694049 -1.000555 -1.058377 5 6 0 -0.372927 -0.183761 -1.387943 6 6 0 -0.372927 1.159178 -1.061604 7 1 0 -1.242213 1.754992 1.268637 8 1 0 -1.325716 -0.654971 1.562011 9 1 0 -1.325716 -0.654971 -1.562011 10 1 0 0.555859 1.698100 -1.095242 11 1 0 -1.242213 1.754992 -1.268637 12 1 0 0.555859 1.698100 1.095242 13 1 0 0.635159 -2.053401 1.262942 14 1 0 1.687738 -0.593891 1.101126 15 1 0 1.687738 -0.593891 -1.101126 16 1 0 0.635159 -2.053401 -1.262942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430696 3.7925360 2.3975061 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2477316399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000441 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602723222 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002607413 0.000483251 0.001355185 2 6 0.001159257 0.000601294 -0.000184244 3 6 -0.001141481 -0.000693228 0.000237513 4 6 0.000043333 -0.001071384 -0.000830791 5 6 -0.000024603 0.000979146 0.000883201 6 6 0.001553264 -0.000844710 -0.002396350 7 1 -0.000015759 0.000059822 -0.000093734 8 1 0.000534109 0.000085075 0.000325998 9 1 0.000311624 0.000156086 0.000526605 10 1 -0.000251150 0.000055808 0.000319120 11 1 -0.000067631 0.000076378 -0.000046962 12 1 0.000330302 -0.000129774 -0.000205154 13 1 -0.000127378 -0.000008545 0.000240752 14 1 0.000429516 0.000061341 -0.000378960 15 1 -0.000355533 0.000311905 0.000328891 16 1 0.000229543 -0.000122464 -0.000081071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607413 RMS 0.000748151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689662 RMS 0.000356262 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23436 0.00585 0.01304 0.01390 0.01996 Eigenvalues --- 0.02833 0.04035 0.04136 0.05295 0.06221 Eigenvalues --- 0.06257 0.06446 0.06635 0.06649 0.07371 Eigenvalues --- 0.07867 0.08210 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10035 0.14885 0.14887 0.16008 Eigenvalues --- 0.16330 0.19256 0.29402 0.34422 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37812 0.38490 0.40683 Eigenvalues --- 0.41506 0.475361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.60724 -0.54866 -0.17439 -0.17439 0.17106 R10 D42 D4 D39 D3 1 0.17106 0.14375 -0.14375 0.11656 -0.11656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 -0.17439 0.00161 -0.23436 2 R2 -0.58342 0.60724 0.00000 0.00585 3 R3 0.00407 0.00426 0.00032 0.01304 4 R4 0.00298 0.00312 0.00000 0.01390 5 R5 -0.05320 0.17106 0.00000 0.01996 6 R6 -0.00002 -0.02157 0.00046 0.02833 7 R7 0.58234 -0.54866 0.00018 0.04035 8 R8 -0.00413 0.00667 0.00000 0.04136 9 R9 -0.00304 0.00293 0.00000 0.05295 10 R10 -0.05320 0.17106 0.00000 0.06221 11 R11 -0.00304 0.00293 0.00011 0.06257 12 R12 -0.00413 0.00667 0.00000 0.06446 13 R13 0.05310 -0.17439 0.00005 0.06635 14 R14 -0.00002 -0.02157 0.00000 0.06649 15 R15 0.00298 0.00312 0.00021 0.07371 16 R16 0.00407 0.00426 0.00000 0.07867 17 A1 0.11016 -0.10415 -0.00005 0.08210 18 A2 -0.04523 0.03526 0.00000 0.08277 19 A3 -0.01549 0.02893 -0.00034 0.08318 20 A4 0.04291 0.00553 0.00000 0.08658 21 A5 0.00050 -0.04710 0.00004 0.09752 22 A6 -0.02152 0.01302 -0.00018 0.10035 23 A7 -0.00003 0.05507 0.00000 0.14885 24 A8 -0.00675 -0.02546 -0.00003 0.14887 25 A9 0.00668 -0.01849 0.00000 0.16008 26 A10 -0.10952 0.09125 -0.00023 0.16330 27 A11 0.04525 -0.04592 0.00000 0.19256 28 A12 0.01642 -0.01218 0.00165 0.29402 29 A13 -0.04332 0.02275 0.00006 0.34422 30 A14 -0.00100 0.02086 0.00000 0.34436 31 A15 0.02194 -0.01419 0.00000 0.34436 32 A16 -0.10952 0.09125 0.00000 0.34439 33 A17 -0.00100 0.02086 0.00000 0.34441 34 A18 -0.04332 0.02275 0.00000 0.34441 35 A19 0.01642 -0.01218 -0.00001 0.34448 36 A20 0.04525 -0.04592 0.00011 0.34477 37 A21 0.02194 -0.01419 0.00000 0.34598 38 A22 -0.00003 0.05507 -0.00176 0.37812 39 A23 0.00668 -0.01849 0.00000 0.38490 40 A24 -0.00675 -0.02546 0.00000 0.40683 41 A25 0.11016 -0.10415 0.00003 0.41506 42 A26 0.00050 -0.04710 -0.00147 0.47536 43 A27 0.04291 0.00553 0.000001000.00000 44 A28 -0.01549 0.02893 0.000001000.00000 45 A29 -0.04523 0.03526 0.000001000.00000 46 A30 -0.02152 0.01302 0.000001000.00000 47 D1 0.05517 -0.06708 0.000001000.00000 48 D2 0.05404 -0.09427 0.000001000.00000 49 D3 0.16451 -0.11656 0.000001000.00000 50 D4 0.16338 -0.14375 0.000001000.00000 51 D5 -0.00593 0.04130 0.000001000.00000 52 D6 -0.00705 0.01411 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00349 0.00234 0.000001000.00000 55 D9 0.01299 -0.00079 0.000001000.00000 56 D10 -0.01299 0.00079 0.000001000.00000 57 D11 -0.01648 0.00313 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00349 -0.00234 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01648 -0.00313 0.000001000.00000 62 D16 0.05651 -0.03218 0.000001000.00000 63 D17 0.16533 -0.10226 0.000001000.00000 64 D18 -0.00485 0.04336 0.000001000.00000 65 D19 0.05477 -0.00650 0.000001000.00000 66 D20 0.16360 -0.07659 0.000001000.00000 67 D21 -0.00659 0.06904 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00386 0.01096 0.000001000.00000 70 D24 0.01254 0.00435 0.000001000.00000 71 D25 -0.01254 -0.00435 0.000001000.00000 72 D26 -0.01640 0.00660 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00386 -0.01096 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01640 -0.00660 0.000001000.00000 77 D31 -0.05651 0.03218 0.000001000.00000 78 D32 -0.05477 0.00650 0.000001000.00000 79 D33 0.00485 -0.04336 0.000001000.00000 80 D34 0.00659 -0.06904 0.000001000.00000 81 D35 -0.16533 0.10226 0.000001000.00000 82 D36 -0.16360 0.07659 0.000001000.00000 83 D37 -0.05517 0.06708 0.000001000.00000 84 D38 0.00593 -0.04130 0.000001000.00000 85 D39 -0.16451 0.11656 0.000001000.00000 86 D40 -0.05404 0.09427 0.000001000.00000 87 D41 0.00705 -0.01411 0.000001000.00000 88 D42 -0.16338 0.14375 0.000001000.00000 RFO step: Lambda0=1.100093932D-05 Lambda=-4.09739289D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214306 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243 R2 4.01228 0.00169 0.00000 0.00219 0.00219 4.01448 R3 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R4 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027 R5 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363 R6 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459 R7 4.00008 0.00030 0.00000 0.01268 0.01268 4.01277 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048 R10 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363 R11 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243 R14 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459 R15 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027 R16 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 A1 1.80918 -0.00031 0.00000 -0.00177 -0.00176 1.80741 A2 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823 A3 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185 A4 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542 A5 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900 A6 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972 A7 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A9 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050 A10 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764 A11 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535 A12 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352 A13 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967 A14 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894 A15 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896 A16 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764 A17 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894 A18 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967 A19 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352 A20 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535 A21 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896 A22 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886 A23 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A25 1.80918 -0.00031 0.00000 -0.00177 -0.00176 1.80741 A26 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900 A27 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542 A28 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185 A29 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823 A30 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972 D1 1.12254 -0.00027 0.00000 0.00379 0.00379 1.12633 D2 -1.63147 -0.00031 0.00000 -0.00462 -0.00462 -1.63609 D3 3.06803 -0.00014 0.00000 0.00396 0.00396 3.07199 D4 0.31402 -0.00018 0.00000 -0.00445 -0.00445 0.30957 D5 -0.61879 0.00024 0.00000 0.00843 0.00843 -0.61036 D6 2.91039 0.00020 0.00000 0.00002 0.00002 2.91041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00088 0.00088 -2.09568 D9 2.17166 0.00005 0.00000 0.00097 0.00097 2.17263 D10 -2.17166 -0.00005 0.00000 -0.00097 -0.00097 -2.17263 D11 2.01496 -0.00001 0.00000 -0.00008 -0.00009 2.01488 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00088 -0.00088 2.09568 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00008 0.00009 -2.01488 D16 -1.12362 0.00018 0.00000 -0.00281 -0.00282 -1.12644 D17 -3.06626 -0.00012 0.00000 0.00253 0.00253 -3.06373 D18 0.62917 -0.00034 0.00000 -0.00638 -0.00638 0.62279 D19 1.63059 0.00021 0.00000 0.00574 0.00574 1.63633 D20 -0.31204 -0.00009 0.00000 0.01109 0.01109 -0.30096 D21 -2.89980 -0.00031 0.00000 0.00218 0.00218 -2.89762 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09978 -0.00013 0.00000 0.00066 0.00066 2.10043 D24 -2.16828 -0.00013 0.00000 0.00118 0.00118 -2.16710 D25 2.16828 0.00013 0.00000 -0.00118 -0.00118 2.16710 D26 -2.01513 0.00000 0.00000 -0.00053 -0.00052 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09978 0.00013 0.00000 -0.00066 -0.00066 -2.10043 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01513 0.00000 0.00000 0.00053 0.00052 2.01565 D31 1.12362 -0.00018 0.00000 0.00281 0.00282 1.12644 D32 -1.63059 -0.00021 0.00000 -0.00574 -0.00574 -1.63633 D33 -0.62917 0.00034 0.00000 0.00638 0.00638 -0.62279 D34 2.89980 0.00031 0.00000 -0.00218 -0.00218 2.89762 D35 3.06626 0.00012 0.00000 -0.00253 -0.00253 3.06373 D36 0.31204 0.00009 0.00000 -0.01109 -0.01109 0.30096 D37 -1.12254 0.00027 0.00000 -0.00379 -0.00379 -1.12633 D38 0.61879 -0.00024 0.00000 -0.00843 -0.00843 0.61036 D39 -3.06803 0.00014 0.00000 -0.00396 -0.00396 -3.07199 D40 1.63147 0.00031 0.00000 0.00462 0.00462 1.63609 D41 -2.91039 -0.00020 0.00000 -0.00002 -0.00002 -2.91041 D42 -0.31402 0.00018 0.00000 0.00445 0.00445 -0.30957 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.005474 0.001800 NO RMS Displacement 0.002145 0.001200 NO Predicted change in Energy=-1.501714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436976 1.979265 -0.839655 2 6 0 -0.309972 0.818726 -0.759913 3 6 0 0.226149 -0.349699 -0.249766 4 6 0 1.760679 -0.839474 -1.633398 5 6 0 1.693589 0.179250 -2.566452 6 6 0 1.972160 1.489281 -2.223876 7 1 0 0.013826 2.852921 -1.299411 8 1 0 -1.166353 0.731605 -1.406605 9 1 0 1.093596 0.010298 -3.444321 10 1 0 2.735045 1.680236 -1.491880 11 1 0 1.849238 2.267113 -2.954337 12 1 0 1.156074 2.184195 -0.068178 13 1 0 -0.357445 -1.251362 -0.268306 14 1 0 0.924028 -0.286642 0.564792 15 1 0 2.517784 -0.795321 -0.872242 16 1 0 1.468588 -1.834176 -1.914775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382440 0.000000 3 C 2.411740 1.383073 0.000000 4 C 3.213644 2.792884 2.123464 0.000000 5 C 2.793020 2.772502 2.792884 1.383073 0.000000 6 C 2.124369 2.793020 3.213644 2.411740 1.382440 7 H 1.074107 2.129285 3.376923 4.098393 3.402280 8 H 2.109206 1.076657 2.108685 3.329751 3.135220 9 H 3.330506 3.135220 3.329751 2.108685 1.076657 10 H 2.407475 3.248092 3.458040 2.705246 2.119503 11 H 2.559145 3.402280 4.098393 3.376923 2.129285 12 H 1.074372 2.119503 2.705246 3.458040 3.248092 13 H 3.375573 2.128190 1.074208 2.553347 3.396302 14 H 2.709986 2.121187 1.074484 2.416122 3.257908 15 H 3.468307 3.257908 2.416122 1.074484 2.121187 16 H 4.094196 3.396302 2.553347 1.074208 2.128190 6 7 8 9 10 6 C 0.000000 7 H 2.559145 0.000000 8 H 3.330506 2.429876 0.000000 9 H 2.109206 3.721162 3.127289 0.000000 10 H 1.074372 2.969388 4.015978 3.048782 0.000000 11 H 1.074107 2.539821 3.721162 2.429876 1.807722 12 H 2.407475 1.807722 3.048782 4.015978 2.184960 13 H 4.094196 4.248077 2.425327 3.712732 4.433384 14 H 3.468307 3.763054 3.048430 4.023669 3.373172 15 H 2.709986 4.445441 4.023669 3.048430 2.561159 16 H 3.375573 4.946098 3.712732 2.425327 3.759501 11 12 13 14 15 11 H 0.000000 12 H 2.969388 0.000000 13 H 4.946098 3.759501 0.000000 14 H 4.445441 2.561159 1.807459 0.000000 15 H 3.763054 3.373172 2.973156 2.205420 0.000000 16 H 4.248077 4.433384 2.526842 2.973156 1.807459 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372491 1.160859 1.062185 2 6 0 -0.372491 -0.183062 1.386251 3 6 0 0.693311 -1.002600 1.061732 4 6 0 0.693311 -1.002600 -1.061732 5 6 0 -0.372491 -0.183062 -1.386251 6 6 0 -0.372491 1.160859 -1.062185 7 1 0 -1.241163 1.757487 1.269910 8 1 0 -1.324733 -0.653122 1.563645 9 1 0 -1.324733 -0.653122 -1.563645 10 1 0 0.556880 1.699028 -1.092480 11 1 0 -1.241163 1.757487 -1.269910 12 1 0 0.556880 1.699028 1.092480 13 1 0 0.630879 -2.055855 1.263421 14 1 0 1.688157 -0.598720 1.102710 15 1 0 1.688157 -0.598720 -1.102710 16 1 0 0.630879 -2.055855 -1.263421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357136 3.7903794 2.3940067 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1539244466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000641 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602740673 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001689849 -0.000140489 0.000956250 2 6 0.000446225 0.000450776 0.000842930 3 6 -0.001095347 0.000058574 0.000000459 4 6 0.000068656 -0.000312940 -0.001049081 5 6 0.000924262 0.000298201 0.000411901 6 6 0.000928844 -0.000976296 -0.001404933 7 1 -0.000090303 -0.000108494 -0.000023391 8 1 0.000420407 0.000071920 -0.000102165 9 1 -0.000090929 0.000235123 0.000358889 10 1 -0.000039409 -0.000008669 0.000036238 11 1 -0.000054181 -0.000120023 -0.000055961 12 1 0.000032990 -0.000031776 -0.000029041 13 1 -0.000187831 0.000187252 0.000324816 14 1 0.000491573 0.000045931 -0.000462153 15 1 -0.000441777 0.000343828 0.000379415 16 1 0.000376669 0.000007081 -0.000184173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689849 RMS 0.000538314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571288 RMS 0.000298013 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22791 0.00585 0.00821 0.01394 0.01864 Eigenvalues --- 0.01989 0.04110 0.04115 0.05289 0.06233 Eigenvalues --- 0.06250 0.06436 0.06630 0.06843 0.07361 Eigenvalues --- 0.07866 0.08198 0.08273 0.08336 0.08659 Eigenvalues --- 0.09717 0.10052 0.14935 0.14944 0.15964 Eigenvalues --- 0.17078 0.19257 0.28339 0.34423 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34450 Eigenvalues --- 0.34486 0.34598 0.37206 0.38485 0.40688 Eigenvalues --- 0.41553 0.471451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.64540 -0.50281 -0.17500 -0.17500 0.16991 R10 D42 D4 A25 A1 1 0.16991 0.15355 -0.15355 -0.11679 -0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 -0.17500 0.00093 -0.22791 2 R2 -0.58263 0.64540 0.00000 0.00585 3 R3 0.00412 0.00373 0.00046 0.00821 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05312 0.16991 -0.00045 0.01864 6 R6 0.00001 -0.02083 0.00000 0.01989 7 R7 0.58325 -0.50281 0.00008 0.04110 8 R8 -0.00408 0.00639 0.00000 0.04115 9 R9 -0.00300 0.00238 0.00000 0.05289 10 R10 -0.05312 0.16991 0.00000 0.06233 11 R11 -0.00300 0.00238 -0.00007 0.06250 12 R12 -0.00408 0.00639 0.00000 0.06436 13 R13 0.05319 -0.17500 0.00000 0.06630 14 R14 0.00001 -0.02083 -0.00021 0.06843 15 R15 0.00303 0.00245 -0.00011 0.07361 16 R16 0.00412 0.00373 0.00000 0.07866 17 A1 0.10963 -0.11679 -0.00017 0.08198 18 A2 -0.04506 0.04140 0.00000 0.08273 19 A3 -0.01515 0.03182 0.00029 0.08336 20 A4 0.04297 -0.00011 0.00000 0.08659 21 A5 0.00089 -0.05796 0.00008 0.09717 22 A6 -0.02130 0.01852 0.00010 0.10052 23 A7 0.00009 0.05963 0.00000 0.14935 24 A8 -0.00677 -0.02306 -0.00004 0.14944 25 A9 0.00674 -0.01820 0.00000 0.15964 26 A10 -0.11005 0.07739 -0.00096 0.17078 27 A11 0.04466 -0.04237 0.00000 0.19257 28 A12 0.01592 -0.00250 0.00107 0.28339 29 A13 -0.04329 0.00525 -0.00003 0.34423 30 A14 -0.00027 0.01854 0.00000 0.34436 31 A15 0.02160 -0.00817 0.00000 0.34436 32 A16 -0.11005 0.07739 -0.00001 0.34439 33 A17 -0.00027 0.01854 0.00000 0.34441 34 A18 -0.04329 0.00525 0.00000 0.34441 35 A19 0.01592 -0.00250 0.00005 0.34450 36 A20 0.04466 -0.04237 -0.00008 0.34486 37 A21 0.02160 -0.00817 0.00000 0.34598 38 A22 0.00009 0.05963 -0.00067 0.37206 39 A23 0.00674 -0.01820 0.00000 0.38485 40 A24 -0.00677 -0.02306 0.00000 0.40688 41 A25 0.10963 -0.11679 -0.00026 0.41553 42 A26 0.00089 -0.05796 -0.00194 0.47145 43 A27 0.04297 -0.00011 0.000001000.00000 44 A28 -0.01515 0.03182 0.000001000.00000 45 A29 -0.04506 0.04140 0.000001000.00000 46 A30 -0.02130 0.01852 0.000001000.00000 47 D1 0.05603 -0.04130 0.000001000.00000 48 D2 0.05443 -0.09090 0.000001000.00000 49 D3 0.16534 -0.10395 0.000001000.00000 50 D4 0.16373 -0.15355 0.000001000.00000 51 D5 -0.00524 0.08646 0.000001000.00000 52 D6 -0.00684 0.03686 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00335 0.00402 0.000001000.00000 55 D9 0.01295 -0.00155 0.000001000.00000 56 D10 -0.01295 0.00155 0.000001000.00000 57 D11 -0.01630 0.00557 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00335 -0.00402 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01630 -0.00557 0.000001000.00000 62 D16 0.05526 -0.05707 0.000001000.00000 63 D17 0.16469 -0.09748 0.000001000.00000 64 D18 -0.00585 0.01077 0.000001000.00000 65 D19 0.05406 -0.00855 0.000001000.00000 66 D20 0.16348 -0.04895 0.000001000.00000 67 D21 -0.00705 0.05930 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00386 0.01735 0.000001000.00000 70 D24 0.01248 0.01392 0.000001000.00000 71 D25 -0.01248 -0.01392 0.000001000.00000 72 D26 -0.01634 0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00386 -0.01735 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01634 -0.00343 0.000001000.00000 77 D31 -0.05526 0.05707 0.000001000.00000 78 D32 -0.05406 0.00855 0.000001000.00000 79 D33 0.00585 -0.01077 0.000001000.00000 80 D34 0.00705 -0.05930 0.000001000.00000 81 D35 -0.16469 0.09748 0.000001000.00000 82 D36 -0.16348 0.04895 0.000001000.00000 83 D37 -0.05603 0.04130 0.000001000.00000 84 D38 0.00524 -0.08646 0.000001000.00000 85 D39 -0.16534 0.10395 0.000001000.00000 86 D40 -0.05443 0.09090 0.000001000.00000 87 D41 0.00684 -0.03686 0.000001000.00000 88 D42 -0.16373 0.15355 0.000001000.00000 RFO step: Lambda0=3.781077231D-06 Lambda=-5.79453737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414639 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00001867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 ClnCor: largest displacement from symmetrization is 7.30D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092 R2 4.01448 0.00157 0.00000 0.01844 0.01844 4.03292 R3 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932 R4 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R5 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984 R6 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489 R7 4.01277 0.00074 0.00000 0.03190 0.03190 4.04466 R8 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933 R9 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013 R10 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984 R11 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013 R12 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933 R13 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092 R14 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489 R15 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932 A1 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569 A2 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837 A3 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263 A4 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509 A5 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583 A6 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154 A7 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896 A8 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392 A9 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05296 A10 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347 A11 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622 A12 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817 A13 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75410 A14 1.60894 -0.00052 0.00000 -0.00868 -0.00867 1.60028 A15 1.99896 0.00009 0.00000 0.00408 0.00400 2.00297 A16 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347 A17 1.60894 -0.00052 0.00000 -0.00868 -0.00867 1.60028 A18 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75410 A19 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817 A20 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622 A21 1.99896 0.00009 0.00000 0.00408 0.00400 2.00297 A22 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896 A23 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05296 A24 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392 A25 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569 A26 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583 A27 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509 A28 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263 A29 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837 A30 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154 D1 1.12633 -0.00034 0.00000 0.00671 0.00671 1.13304 D2 -1.63609 -0.00019 0.00000 -0.00661 -0.00661 -1.64270 D3 3.07199 -0.00015 0.00000 0.00515 0.00515 3.07714 D4 0.30957 0.00001 0.00000 -0.00817 -0.00817 0.30140 D5 -0.61036 -0.00013 0.00000 0.01124 0.01124 -0.59912 D6 2.91041 0.00003 0.00000 -0.00208 -0.00208 2.90833 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09568 0.00002 0.00000 0.00041 0.00041 -2.09528 D9 2.17263 -0.00002 0.00000 -0.00069 -0.00069 2.17194 D10 -2.17263 0.00002 0.00000 0.00069 0.00069 -2.17194 D11 2.01488 0.00004 0.00000 0.00109 0.00109 2.01597 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09568 -0.00002 0.00000 -0.00041 -0.00041 2.09528 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01488 -0.00004 0.00000 -0.00109 -0.00109 -2.01597 D16 -1.12644 0.00028 0.00000 -0.00548 -0.00547 -1.13191 D17 -3.06373 -0.00015 0.00000 0.00392 0.00393 -3.05980 D18 0.62279 -0.00026 0.00000 -0.01671 -0.01673 0.60605 D19 1.63633 0.00010 0.00000 0.00767 0.00768 1.64402 D20 -0.30096 -0.00033 0.00000 0.01707 0.01709 -0.28387 D21 -2.89762 -0.00044 0.00000 -0.00356 -0.00358 -2.90120 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10043 -0.00011 0.00000 0.00153 0.00153 2.10197 D24 -2.16710 -0.00010 0.00000 0.00298 0.00298 -2.16412 D25 2.16710 0.00010 0.00000 -0.00298 -0.00298 2.16412 D26 -2.01565 -0.00001 0.00000 -0.00145 -0.00145 -2.01710 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10043 0.00011 0.00000 -0.00153 -0.00153 -2.10197 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00145 0.00145 2.01710 D31 1.12644 -0.00028 0.00000 0.00548 0.00547 1.13191 D32 -1.63633 -0.00010 0.00000 -0.00767 -0.00768 -1.64402 D33 -0.62279 0.00026 0.00000 0.01671 0.01673 -0.60605 D34 2.89762 0.00044 0.00000 0.00356 0.00358 2.90120 D35 3.06373 0.00015 0.00000 -0.00392 -0.00393 3.05980 D36 0.30096 0.00033 0.00000 -0.01707 -0.01709 0.28387 D37 -1.12633 0.00034 0.00000 -0.00671 -0.00671 -1.13304 D38 0.61036 0.00013 0.00000 -0.01124 -0.01124 0.59912 D39 -3.07199 0.00015 0.00000 -0.00515 -0.00515 -3.07714 D40 1.63609 0.00019 0.00000 0.00661 0.00661 1.64270 D41 -2.91041 -0.00003 0.00000 0.00208 0.00208 -2.90833 D42 -0.30957 -0.00001 0.00000 0.00817 0.00817 -0.30140 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.012844 0.001800 NO RMS Displacement 0.004150 0.001200 NO Predicted change in Energy=-2.718853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433314 1.979479 -0.836303 2 6 0 -0.312454 0.818963 -0.759112 3 6 0 0.220748 -0.346254 -0.244024 4 6 0 1.767476 -0.839922 -1.638654 5 6 0 1.694533 0.178394 -2.568741 6 6 0 1.975550 1.487244 -2.226883 7 1 0 0.010651 2.853062 -1.296094 8 1 0 -1.172370 0.733279 -1.401558 9 1 0 1.099175 0.008272 -3.449729 10 1 0 2.735936 1.677624 -1.492226 11 1 0 1.852550 2.265184 -2.956868 12 1 0 1.154838 2.182262 -0.066605 13 1 0 -0.359551 -1.249530 -0.267454 14 1 0 0.925487 -0.285033 0.564503 15 1 0 2.517983 -0.793310 -0.871395 16 1 0 1.470095 -1.833497 -1.917180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.409359 1.381069 0.000000 4 C 3.220680 2.802072 2.140344 0.000000 5 C 2.799271 2.777244 2.802072 1.381069 0.000000 6 C 2.134128 2.799271 3.220680 2.409359 1.381639 7 H 1.073870 2.128451 3.374405 4.103890 3.407188 8 H 2.109679 1.076816 2.108567 3.342734 3.144732 9 H 3.340512 3.144732 3.342734 2.108567 1.076816 10 H 2.413176 3.250760 3.461251 2.701369 2.119221 11 H 2.567617 3.407188 4.103890 3.374405 2.128451 12 H 1.074315 2.119221 2.701369 3.461251 3.250760 13 H 3.373236 2.126643 1.073873 2.563633 3.399139 14 H 2.707860 2.122089 1.074300 2.422962 3.259357 15 H 3.469212 3.259357 2.422962 1.074300 2.122089 16 H 4.096583 3.399139 2.563633 1.073873 2.126643 6 7 8 9 10 6 C 0.000000 7 H 2.567617 0.000000 8 H 3.340512 2.429843 0.000000 9 H 2.109679 3.730397 3.143335 0.000000 10 H 1.074315 2.974441 4.021798 3.049188 0.000000 11 H 1.073870 2.548796 3.730397 2.429843 1.808529 12 H 2.413176 1.808529 3.049188 4.021798 2.187904 13 H 4.096583 4.245752 2.424541 3.719788 4.432870 14 H 3.469212 3.761168 3.050141 4.028679 3.370442 15 H 2.707860 4.445571 4.028679 3.050141 2.557038 16 H 3.373236 4.947682 3.719788 2.424541 3.756449 11 12 13 14 15 11 H 0.000000 12 H 2.974441 0.000000 13 H 4.947682 3.756449 0.000000 14 H 4.445571 2.557038 1.809344 0.000000 15 H 3.761168 3.370442 2.975414 2.203677 0.000000 16 H 4.245752 4.432870 2.531841 2.975414 1.809344 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179318 1.204890 1.067064 2 6 0 -0.416067 0.000298 1.388622 3 6 0 0.179318 -1.204467 1.070172 4 6 0 0.179318 -1.204467 -1.070172 5 6 0 -0.416067 0.000298 -1.388622 6 6 0 0.179318 1.204890 -1.067064 7 1 0 -0.335616 2.124158 1.274398 8 1 0 -1.477211 -0.000113 1.571668 9 1 0 -1.477211 -0.000113 -1.571668 10 1 0 1.250998 1.275116 -1.093952 11 1 0 -0.335616 2.124158 -1.274398 12 1 0 1.250998 1.275116 1.093952 13 1 0 -0.343937 -2.121577 1.265920 14 1 0 1.250354 -1.281910 1.101838 15 1 0 1.250354 -1.281910 -1.101838 16 1 0 -0.343937 -2.121577 -1.265920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415482 3.7631724 2.3855411 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9468811775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973900 0.000000 0.000000 0.226978 Ang= 26.24 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602762513 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143931 0.000664870 -0.000544200 2 6 -0.000014827 -0.000380767 0.001435572 3 6 -0.001249326 -0.000423218 -0.000591649 4 6 -0.000642726 -0.000616826 -0.001138598 5 6 0.001225679 -0.000776699 0.000317052 6 6 -0.000297259 0.000805684 -0.000146394 7 1 -0.000036845 0.000108907 0.000021095 8 1 0.000758054 -0.000056705 -0.000190877 9 1 -0.000232364 0.000259406 0.000702148 10 1 0.000066903 0.000024796 -0.000128422 11 1 0.000057810 0.000078696 -0.000064252 12 1 -0.000115650 0.000083062 0.000036179 13 1 -0.000226286 0.000021042 0.000689706 14 1 0.000270681 0.000132905 -0.000431803 15 1 -0.000374380 0.000338789 0.000149825 16 1 0.000666606 -0.000263942 -0.000115383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435572 RMS 0.000520786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059779 RMS 0.000306607 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22618 0.00584 0.01019 0.01400 0.01463 Eigenvalues --- 0.01979 0.04095 0.04467 0.05272 0.06256 Eigenvalues --- 0.06274 0.06419 0.06598 0.06764 0.07342 Eigenvalues --- 0.07867 0.08202 0.08277 0.08287 0.08666 Eigenvalues --- 0.09702 0.10055 0.14995 0.15009 0.15913 Eigenvalues --- 0.17287 0.19222 0.28429 0.34423 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34488 0.34598 0.37267 0.38512 0.40690 Eigenvalues --- 0.41799 0.471851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.63221 -0.52393 -0.17400 -0.17400 0.17208 R10 D42 D4 A25 A1 1 0.17208 0.14047 -0.14047 -0.11904 -0.11904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05336 -0.17400 -0.00052 -0.22618 2 R2 -0.58138 0.63221 0.00000 0.00584 3 R3 0.00419 0.00367 0.00000 0.01019 4 R4 0.00310 0.00236 0.00000 0.01400 5 R5 -0.05304 0.17208 -0.00032 0.01463 6 R6 0.00007 -0.01994 0.00000 0.01979 7 R7 0.58417 -0.52393 0.00000 0.04095 8 R8 -0.00402 0.00642 -0.00039 0.04467 9 R9 -0.00293 0.00253 0.00000 0.05272 10 R10 -0.05304 0.17208 0.00000 0.06256 11 R11 -0.00293 0.00253 0.00009 0.06274 12 R12 -0.00402 0.00642 0.00000 0.06419 13 R13 0.05336 -0.17400 0.00000 0.06598 14 R14 0.00007 -0.01994 0.00023 0.06764 15 R15 0.00310 0.00236 -0.00013 0.07342 16 R16 0.00419 0.00367 0.00000 0.07867 17 A1 0.10898 -0.11904 -0.00023 0.08202 18 A2 -0.04474 0.04222 0.00000 0.08277 19 A3 -0.01480 0.03081 -0.00011 0.08287 20 A4 0.04294 -0.00491 0.00000 0.08666 21 A5 0.00161 -0.05216 -0.00008 0.09702 22 A6 -0.02107 0.01851 0.00000 0.10055 23 A7 0.00024 0.05434 0.00000 0.14995 24 A8 -0.00690 -0.02378 0.00005 0.15009 25 A9 0.00693 -0.01785 0.00000 0.15913 26 A10 -0.11080 0.07703 -0.00038 0.17287 27 A11 0.04352 -0.03850 0.00000 0.19222 28 A12 0.01466 -0.00489 0.00172 0.28429 29 A13 -0.04301 0.00614 -0.00005 0.34423 30 A14 0.00064 0.01820 0.00000 0.34436 31 A15 0.02075 -0.00796 0.00000 0.34436 32 A16 -0.11080 0.07703 0.00003 0.34440 33 A17 0.00064 0.01820 0.00000 0.34441 34 A18 -0.04301 0.00614 0.00000 0.34441 35 A19 0.01466 -0.00489 -0.00022 0.34461 36 A20 0.04352 -0.03850 0.00006 0.34488 37 A21 0.02075 -0.00796 0.00000 0.34598 38 A22 0.00024 0.05434 -0.00130 0.37267 39 A23 0.00693 -0.01785 0.00000 0.38512 40 A24 -0.00690 -0.02378 0.00000 0.40690 41 A25 0.10898 -0.11904 0.00150 0.41799 42 A26 0.00161 -0.05216 -0.00070 0.47185 43 A27 0.04294 -0.00491 0.000001000.00000 44 A28 -0.01480 0.03081 0.000001000.00000 45 A29 -0.04474 0.04222 0.000001000.00000 46 A30 -0.02107 0.01851 0.000001000.00000 47 D1 0.05760 -0.03601 0.000001000.00000 48 D2 0.05537 -0.07068 0.000001000.00000 49 D3 0.16652 -0.10580 0.000001000.00000 50 D4 0.16429 -0.14047 0.000001000.00000 51 D5 -0.00423 0.08655 0.000001000.00000 52 D6 -0.00646 0.05188 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00329 0.00300 0.000001000.00000 55 D9 0.01274 -0.00340 0.000001000.00000 56 D10 -0.01274 0.00340 0.000001000.00000 57 D11 -0.01603 0.00641 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00329 -0.00300 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01603 -0.00641 0.000001000.00000 62 D16 0.05406 -0.06367 0.000001000.00000 63 D17 0.16396 -0.10680 0.000001000.00000 64 D18 -0.00718 0.00290 0.000001000.00000 65 D19 0.05351 -0.03022 0.000001000.00000 66 D20 0.16342 -0.07335 0.000001000.00000 67 D21 -0.00772 0.03635 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00375 0.01358 0.000001000.00000 70 D24 0.01241 0.01017 0.000001000.00000 71 D25 -0.01241 -0.01017 0.000001000.00000 72 D26 -0.01617 0.00341 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00375 -0.01358 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01617 -0.00341 0.000001000.00000 77 D31 -0.05406 0.06367 0.000001000.00000 78 D32 -0.05351 0.03022 0.000001000.00000 79 D33 0.00718 -0.00290 0.000001000.00000 80 D34 0.00772 -0.03635 0.000001000.00000 81 D35 -0.16396 0.10680 0.000001000.00000 82 D36 -0.16342 0.07335 0.000001000.00000 83 D37 -0.05760 0.03601 0.000001000.00000 84 D38 0.00423 -0.08655 0.000001000.00000 85 D39 -0.16652 0.10580 0.000001000.00000 86 D40 -0.05537 0.07068 0.000001000.00000 87 D41 0.00646 -0.05188 0.000001000.00000 88 D42 -0.16429 0.14047 0.000001000.00000 RFO step: Lambda0=1.213074540D-06 Lambda=-3.48845415D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255272 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190 R2 4.03292 -0.00005 0.00000 0.00367 0.00367 4.03659 R3 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947 R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R5 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985 R6 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419 R7 4.04466 0.00070 0.00000 0.00425 0.00424 4.04891 R8 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946 R9 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975 R10 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985 R11 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975 R12 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946 R13 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190 R14 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419 R15 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R16 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947 A1 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348 A2 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924 A3 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319 A4 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300 A5 1.59583 0.00002 0.00000 0.00065 0.00065 1.59647 A6 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204 A7 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182 A8 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222 A9 2.05296 -0.00056 0.00000 -0.00132 -0.00132 2.05163 A10 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124 A11 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837 A12 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721 A13 1.75410 0.00049 0.00000 0.00175 0.00175 1.75585 A14 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786 A15 2.00297 -0.00003 0.00000 0.00019 0.00019 2.00316 A16 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124 A17 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786 A18 1.75410 0.00049 0.00000 0.00175 0.00175 1.75585 A19 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721 A20 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837 A21 2.00297 -0.00003 0.00000 0.00019 0.00019 2.00316 A22 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182 A23 2.05296 -0.00056 0.00000 -0.00132 -0.00132 2.05163 A24 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222 A25 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348 A26 1.59583 0.00002 0.00000 0.00065 0.00065 1.59647 A27 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300 A28 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319 A29 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924 A30 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204 D1 1.13304 -0.00026 0.00000 0.00305 0.00306 1.13609 D2 -1.64270 -0.00002 0.00000 0.00387 0.00387 -1.63883 D3 3.07714 -0.00015 0.00000 -0.00069 -0.00069 3.07645 D4 0.30140 0.00010 0.00000 0.00013 0.00012 0.30152 D5 -0.59912 -0.00022 0.00000 0.00342 0.00342 -0.59570 D6 2.90833 0.00002 0.00000 0.00423 0.00423 2.91256 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09528 0.00001 0.00000 -0.00040 -0.00040 -2.09568 D9 2.17194 0.00004 0.00000 -0.00081 -0.00081 2.17113 D10 -2.17194 -0.00004 0.00000 0.00081 0.00081 -2.17113 D11 2.01597 -0.00003 0.00000 0.00041 0.00040 2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09528 -0.00001 0.00000 0.00040 0.00040 2.09568 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01597 0.00003 0.00000 -0.00041 -0.00040 -2.01637 D16 -1.13191 0.00029 0.00000 -0.00304 -0.00305 -1.13496 D17 -3.05980 -0.00025 0.00000 -0.00466 -0.00466 -3.06446 D18 0.60605 -0.00018 0.00000 -0.00759 -0.00759 0.59846 D19 1.64402 0.00006 0.00000 -0.00393 -0.00393 1.64008 D20 -0.28387 -0.00049 0.00000 -0.00555 -0.00555 -0.28942 D21 -2.90120 -0.00042 0.00000 -0.00848 -0.00848 -2.90968 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10197 -0.00024 0.00000 -0.00209 -0.00208 2.09988 D24 -2.16412 -0.00027 0.00000 -0.00221 -0.00221 -2.16633 D25 2.16412 0.00027 0.00000 0.00221 0.00221 2.16633 D26 -2.01710 0.00003 0.00000 0.00012 0.00013 -2.01697 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10197 0.00024 0.00000 0.00209 0.00208 -2.09988 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01710 -0.00003 0.00000 -0.00012 -0.00013 2.01697 D31 1.13191 -0.00029 0.00000 0.00304 0.00305 1.13496 D32 -1.64402 -0.00006 0.00000 0.00393 0.00393 -1.64008 D33 -0.60605 0.00018 0.00000 0.00759 0.00759 -0.59846 D34 2.90120 0.00042 0.00000 0.00848 0.00848 2.90968 D35 3.05980 0.00025 0.00000 0.00466 0.00466 3.06446 D36 0.28387 0.00049 0.00000 0.00555 0.00555 0.28942 D37 -1.13304 0.00026 0.00000 -0.00305 -0.00306 -1.13609 D38 0.59912 0.00022 0.00000 -0.00342 -0.00342 0.59570 D39 -3.07714 0.00015 0.00000 0.00069 0.00069 -3.07645 D40 1.64270 0.00002 0.00000 -0.00387 -0.00387 1.63883 D41 -2.90833 -0.00002 0.00000 -0.00423 -0.00423 -2.91256 D42 -0.30140 -0.00010 0.00000 -0.00013 -0.00012 -0.30152 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.009609 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-1.684090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433145 1.980686 -0.835428 2 6 0 -0.310952 0.818356 -0.760108 3 6 0 0.219355 -0.347475 -0.243412 4 6 0 1.767707 -0.841662 -1.639506 5 6 0 1.693326 0.178652 -2.567293 6 6 0 1.976784 1.488003 -2.227273 7 1 0 0.011321 2.853611 -1.297417 8 1 0 -1.167520 0.732123 -1.406319 9 1 0 1.094090 0.010286 -3.445533 10 1 0 2.737648 1.678726 -1.493270 11 1 0 1.851457 2.266296 -2.956602 12 1 0 1.154146 2.184132 -0.065482 13 1 0 -0.361475 -1.250547 -0.264647 14 1 0 0.926044 -0.285744 0.563099 15 1 0 2.516400 -0.793337 -0.870869 16 1 0 1.472484 -1.835891 -1.918263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411747 1.381073 0.000000 4 C 3.223855 2.801754 2.142590 0.000000 5 C 2.799060 2.773494 2.801754 1.381073 0.000000 6 C 2.136069 2.799060 3.223855 2.411747 1.382159 7 H 1.073950 2.129513 3.376560 4.105723 3.405456 8 H 2.108780 1.076445 2.107441 3.338672 3.136659 9 H 3.336460 3.136659 3.338672 2.107441 1.076445 10 H 2.415506 3.251419 3.465464 2.704539 2.119991 11 H 2.567598 3.405456 4.105723 3.376560 2.129513 12 H 1.074267 2.119991 2.704539 3.465464 3.251419 13 H 3.376104 2.128002 1.073943 2.567263 3.401028 14 H 2.708418 2.121337 1.074095 2.422583 3.256339 15 H 3.469353 3.256339 2.422583 1.074095 2.121337 16 H 4.101099 3.401028 2.567263 1.073943 2.128002 6 7 8 9 10 6 C 0.000000 7 H 2.567598 0.000000 8 H 3.336460 2.429452 0.000000 9 H 2.108780 3.724417 3.129588 0.000000 10 H 1.074267 2.975159 4.019198 3.048984 0.000000 11 H 1.073950 2.546357 3.724417 2.429452 1.808843 12 H 2.415506 1.808843 3.048984 4.019198 2.191231 13 H 4.101099 4.248494 2.425717 3.718387 4.437874 14 H 3.469353 3.762152 3.049208 4.023059 3.371900 15 H 2.708418 4.444952 4.023059 3.049208 2.558795 16 H 3.376104 4.950947 3.718387 2.425717 3.759494 11 12 13 14 15 11 H 0.000000 12 H 2.975159 0.000000 13 H 4.950947 3.759494 0.000000 14 H 4.444952 2.558795 1.809341 0.000000 15 H 3.762152 3.371900 2.976359 2.200715 0.000000 16 H 4.248494 4.437874 2.537810 2.976359 1.809341 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179264 1.206083 1.068034 2 6 0 -0.415876 0.000017 1.386747 3 6 0 0.179264 -1.205662 1.071295 4 6 0 0.179264 -1.205662 -1.071295 5 6 0 -0.415876 0.000017 -1.386747 6 6 0 0.179264 1.206083 -1.068034 7 1 0 -0.337255 2.125045 1.273178 8 1 0 -1.477494 -0.000291 1.564794 9 1 0 -1.477494 -0.000291 -1.564794 10 1 0 1.250804 1.277429 -1.095616 11 1 0 -0.337255 2.125045 -1.273178 12 1 0 1.250804 1.277429 1.095616 13 1 0 -0.342253 -2.123444 1.268905 14 1 0 1.250293 -1.281362 1.100358 15 1 0 1.250293 -1.281362 -1.100358 16 1 0 -0.342253 -2.123444 -1.268905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347699 3.7647294 2.3841946 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9002925039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000165 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784409 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387805 -0.000146625 -0.000736808 2 6 -0.000142996 -0.000185054 0.001629764 3 6 -0.001021085 0.000258250 -0.000605352 4 6 -0.000438605 0.000072340 -0.001130554 5 6 0.001479500 -0.000702905 0.000166817 6 6 -0.000760010 0.000219723 0.000298136 7 1 -0.000128246 -0.000029144 0.000129045 8 1 0.000351110 -0.000028330 -0.000196416 9 1 -0.000210029 0.000150768 0.000309543 10 1 0.000143628 0.000018972 -0.000153192 11 1 0.000117514 -0.000107583 -0.000092548 12 1 -0.000144330 0.000110880 0.000106449 13 1 -0.000192428 0.000156398 0.000431641 14 1 0.000225509 0.000075765 -0.000159022 15 1 -0.000134528 0.000190678 0.000165611 16 1 0.000467190 -0.000054132 -0.000163113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629764 RMS 0.000477498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926007 RMS 0.000220431 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22625 0.00584 0.01404 0.01464 0.01568 Eigenvalues --- 0.01979 0.04081 0.04160 0.05267 0.06265 Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07316 Eigenvalues --- 0.07866 0.08118 0.08271 0.08286 0.08664 Eigenvalues --- 0.09688 0.10050 0.14997 0.15011 0.15879 Eigenvalues --- 0.17887 0.19222 0.27574 0.34421 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34475 Eigenvalues --- 0.34497 0.34598 0.37143 0.38505 0.40694 Eigenvalues --- 0.41687 0.469731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R13 1 0.59766 -0.56822 0.17682 0.17682 -0.17412 R1 D42 D4 A25 A1 1 -0.17412 0.13637 -0.13637 -0.10819 -0.10819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05334 -0.17412 -0.00085 -0.22625 2 R2 -0.58162 0.59766 0.00000 0.00584 3 R3 0.00417 0.00383 0.00000 0.01404 4 R4 0.00308 0.00244 -0.00033 0.01464 5 R5 -0.05307 0.17682 0.00016 0.01568 6 R6 0.00006 -0.01827 0.00000 0.01979 7 R7 0.58397 -0.56822 0.00000 0.04081 8 R8 -0.00403 0.00684 -0.00023 0.04160 9 R9 -0.00294 0.00342 0.00000 0.05267 10 R10 -0.05307 0.17682 0.00000 0.06265 11 R11 -0.00294 0.00342 0.00001 0.06278 12 R12 -0.00403 0.00684 0.00000 0.06413 13 R13 0.05334 -0.17412 0.00000 0.06588 14 R14 0.00006 -0.01827 0.00006 0.06766 15 R15 0.00308 0.00244 -0.00009 0.07316 16 R16 0.00417 0.00383 0.00000 0.07866 17 A1 0.10911 -0.10819 -0.00015 0.08118 18 A2 -0.04437 0.03871 0.00000 0.08271 19 A3 -0.01464 0.02710 -0.00002 0.08286 20 A4 0.04296 0.00551 0.00000 0.08664 21 A5 0.00135 -0.05289 -0.00004 0.09688 22 A6 -0.02094 0.01422 0.00001 0.10050 23 A7 0.00018 0.04514 0.00000 0.14997 24 A8 -0.00688 -0.01884 0.00001 0.15011 25 A9 0.00693 -0.01525 0.00000 0.15879 26 A10 -0.11062 0.08951 -0.00057 0.17887 27 A11 0.04350 -0.04705 0.00000 0.19222 28 A12 0.01432 -0.00351 0.00097 0.27574 29 A13 -0.04291 0.00145 0.00000 0.34421 30 A14 0.00046 0.03200 0.00000 0.34436 31 A15 0.02061 -0.01104 0.00000 0.34436 32 A16 -0.11062 0.08951 -0.00001 0.34440 33 A17 0.00046 0.03200 0.00000 0.34441 34 A18 -0.04291 0.00145 0.00000 0.34441 35 A19 0.01432 -0.00351 0.00004 0.34475 36 A20 0.04350 -0.04705 -0.00006 0.34497 37 A21 0.02061 -0.01104 0.00000 0.34598 38 A22 0.00018 0.04514 -0.00043 0.37143 39 A23 0.00693 -0.01525 0.00000 0.38505 40 A24 -0.00688 -0.01884 0.00000 0.40694 41 A25 0.10911 -0.10819 0.00059 0.41687 42 A26 0.00135 -0.05289 -0.00124 0.46973 43 A27 0.04296 0.00551 0.000001000.00000 44 A28 -0.01464 0.02710 0.000001000.00000 45 A29 -0.04437 0.03871 0.000001000.00000 46 A30 -0.02094 0.01422 0.000001000.00000 47 D1 0.05720 -0.05535 0.000001000.00000 48 D2 0.05511 -0.08550 0.000001000.00000 49 D3 0.16640 -0.10622 0.000001000.00000 50 D4 0.16431 -0.13637 0.000001000.00000 51 D5 -0.00452 0.06291 0.000001000.00000 52 D6 -0.00661 0.03277 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00336 0.00512 0.000001000.00000 55 D9 0.01260 0.00191 0.000001000.00000 56 D10 -0.01260 -0.00191 0.000001000.00000 57 D11 -0.01596 0.00320 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00336 -0.00512 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01596 -0.00320 0.000001000.00000 62 D16 0.05422 -0.04496 0.000001000.00000 63 D17 0.16427 -0.08722 0.000001000.00000 64 D18 -0.00696 0.04572 0.000001000.00000 65 D19 0.05354 -0.01554 0.000001000.00000 66 D20 0.16359 -0.05781 0.000001000.00000 67 D21 -0.00764 0.07513 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00360 0.02063 0.000001000.00000 70 D24 0.01249 0.01655 0.000001000.00000 71 D25 -0.01249 -0.01655 0.000001000.00000 72 D26 -0.01609 0.00408 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00360 -0.02063 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01609 -0.00408 0.000001000.00000 77 D31 -0.05422 0.04496 0.000001000.00000 78 D32 -0.05354 0.01554 0.000001000.00000 79 D33 0.00696 -0.04572 0.000001000.00000 80 D34 0.00764 -0.07513 0.000001000.00000 81 D35 -0.16427 0.08722 0.000001000.00000 82 D36 -0.16359 0.05781 0.000001000.00000 83 D37 -0.05720 0.05535 0.000001000.00000 84 D38 0.00452 -0.06291 0.000001000.00000 85 D39 -0.16640 0.10622 0.000001000.00000 86 D40 -0.05511 0.08550 0.000001000.00000 87 D41 0.00661 -0.03277 0.000001000.00000 88 D42 -0.16431 0.13637 0.000001000.00000 RFO step: Lambda0=3.178381203D-06 Lambda=-2.03495629D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206930 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057 R2 4.03659 -0.00001 0.00000 0.00981 0.00981 4.04640 R3 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926 R4 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011 R5 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906 R6 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428 R7 4.04891 0.00093 0.00000 0.00497 0.00497 4.05388 R8 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922 R9 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997 R10 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906 R11 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997 R12 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922 R13 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057 R14 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428 R15 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011 R16 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926 A1 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230 A2 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898 A3 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435 A4 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133 A5 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581 A6 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299 A7 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239 A8 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126 A9 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145 A10 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096 A11 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913 A12 2.07721 -0.00006 0.00000 -0.00067 -0.00068 2.07653 A13 1.75585 0.00040 0.00000 0.00289 0.00289 1.75875 A14 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406 A15 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356 A16 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096 A17 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406 A18 1.75585 0.00040 0.00000 0.00289 0.00289 1.75875 A19 2.07721 -0.00006 0.00000 -0.00067 -0.00068 2.07653 A20 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913 A21 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356 A22 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239 A23 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145 A24 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126 A25 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230 A26 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581 A27 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133 A28 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435 A29 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898 A30 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299 D1 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D2 -1.63883 -0.00005 0.00000 0.00278 0.00278 -1.63604 D3 3.07645 -0.00007 0.00000 -0.00204 -0.00204 3.07441 D4 0.30152 0.00020 0.00000 -0.00024 -0.00024 0.30129 D5 -0.59570 -0.00034 0.00000 0.00209 0.00209 -0.59361 D6 2.91256 -0.00007 0.00000 0.00389 0.00389 2.91645 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09568 -0.00001 0.00000 -0.00082 -0.00082 -2.09650 D9 2.17113 -0.00001 0.00000 -0.00145 -0.00145 2.16969 D10 -2.17113 0.00001 0.00000 0.00145 0.00145 -2.16969 D11 2.01637 0.00000 0.00000 0.00063 0.00063 2.01700 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09568 0.00001 0.00000 0.00082 0.00082 2.09650 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01637 0.00000 0.00000 -0.00063 -0.00063 -2.01700 D16 -1.13496 0.00038 0.00000 -0.00144 -0.00144 -1.13640 D17 -3.06446 -0.00012 0.00000 -0.00519 -0.00519 -3.06965 D18 0.59846 0.00003 0.00000 -0.00635 -0.00635 0.59211 D19 1.64008 0.00010 0.00000 -0.00340 -0.00340 1.63668 D20 -0.28942 -0.00039 0.00000 -0.00715 -0.00715 -0.29657 D21 -2.90968 -0.00024 0.00000 -0.00831 -0.00831 -2.91799 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09988 -0.00014 0.00000 -0.00184 -0.00184 2.09805 D24 -2.16633 -0.00014 0.00000 -0.00192 -0.00192 -2.16825 D25 2.16633 0.00014 0.00000 0.00192 0.00192 2.16825 D26 -2.01697 0.00000 0.00000 0.00008 0.00009 -2.01688 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09988 0.00014 0.00000 0.00184 0.00184 -2.09805 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01697 0.00000 0.00000 -0.00008 -0.00009 2.01688 D31 1.13496 -0.00038 0.00000 0.00144 0.00144 1.13640 D32 -1.64008 -0.00010 0.00000 0.00340 0.00340 -1.63668 D33 -0.59846 -0.00003 0.00000 0.00635 0.00635 -0.59211 D34 2.90968 0.00024 0.00000 0.00831 0.00831 2.91799 D35 3.06446 0.00012 0.00000 0.00519 0.00519 3.06965 D36 0.28942 0.00039 0.00000 0.00715 0.00715 0.29657 D37 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708 D38 0.59570 0.00034 0.00000 -0.00209 -0.00209 0.59361 D39 -3.07645 0.00007 0.00000 0.00204 0.00204 -3.07441 D40 1.63883 0.00005 0.00000 -0.00278 -0.00278 1.63604 D41 -2.91256 0.00007 0.00000 -0.00389 -0.00389 -2.91645 D42 -0.30152 -0.00020 0.00000 0.00024 0.00024 -0.30129 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.007083 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-8.591695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431597 1.980717 -0.833171 2 6 0 -0.311549 0.818507 -0.759531 3 6 0 0.217897 -0.347322 -0.243063 4 6 0 1.768151 -0.842116 -1.640872 5 6 0 1.693946 0.178415 -2.567814 6 6 0 1.978990 1.486837 -2.228400 7 1 0 0.010398 2.852875 -1.296919 8 1 0 -1.166055 0.732366 -1.408564 9 1 0 1.091991 0.011666 -3.444565 10 1 0 2.739382 1.677998 -1.493989 11 1 0 1.851722 2.265181 -2.957175 12 1 0 1.153149 2.184275 -0.063738 13 1 0 -0.364006 -1.249623 -0.261113 14 1 0 0.927876 -0.285134 0.560675 15 1 0 2.514240 -0.791453 -0.869693 16 1 0 1.476233 -1.836971 -1.920391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.411154 1.380656 0.000000 4 C 3.226011 2.803495 2.145222 0.000000 5 C 2.801929 2.775178 2.803495 1.380656 0.000000 6 C 2.141262 2.801929 3.226011 2.411154 1.381456 7 H 1.073839 2.128635 3.375638 4.106210 3.406207 8 H 2.107594 1.076497 2.106999 3.338042 3.135335 9 H 3.336564 3.135335 3.338042 2.106999 1.076497 10 H 2.419543 3.253664 3.467654 2.704781 2.120092 11 H 2.570811 3.406207 4.106210 3.375638 2.128635 12 H 1.074290 2.120092 2.704781 3.467654 3.253664 13 H 3.375697 2.127989 1.073817 2.572137 3.405191 14 H 2.706138 2.120647 1.074212 2.421385 3.254103 15 H 3.467515 3.254103 2.421385 1.074212 2.120647 16 H 4.104638 3.405191 2.572137 1.073817 2.127989 6 7 8 9 10 6 C 0.000000 7 H 2.570811 0.000000 8 H 3.336564 2.427564 0.000000 9 H 2.107594 3.722189 3.124657 0.000000 10 H 1.074290 2.977671 4.019199 3.048820 0.000000 11 H 1.073839 2.548001 3.722189 2.427564 1.809320 12 H 2.419543 1.809320 3.048820 4.019199 2.195010 13 H 4.104638 4.247771 2.426562 3.720906 4.440942 14 H 3.467515 3.760256 3.049222 4.019574 3.370028 15 H 2.706138 4.442170 4.019574 3.049222 2.557073 16 H 3.375697 4.952983 3.720906 2.426562 3.759305 11 12 13 14 15 11 H 0.000000 12 H 2.977671 0.000000 13 H 4.952983 3.759305 0.000000 14 H 4.442170 2.557073 1.809567 0.000000 15 H 3.760256 3.370028 2.977345 2.195191 0.000000 16 H 4.247771 4.440942 2.546499 2.977345 1.809567 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179211 1.205689 1.070631 2 6 0 -0.415822 -0.000086 1.387589 3 6 0 0.179211 -1.205464 1.072611 4 6 0 0.179211 -1.205464 -1.072611 5 6 0 -0.415822 -0.000086 -1.387589 6 6 0 0.179211 1.205689 -1.070631 7 1 0 -0.338727 2.124117 1.274000 8 1 0 -1.478042 -0.000005 1.562328 9 1 0 -1.478042 -0.000005 -1.562328 10 1 0 1.250735 1.277891 -1.097505 11 1 0 -0.338727 2.124117 -1.274000 12 1 0 1.250735 1.277891 1.097505 13 1 0 -0.340169 -2.123654 1.273250 14 1 0 1.250600 -1.279182 1.097595 15 1 0 1.250600 -1.279182 -1.097595 16 1 0 -0.340169 -2.123654 -1.273250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367102 3.7572915 2.3817805 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8525121854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000155 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792543 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616316 0.000080535 -0.000844686 2 6 -0.000221665 -0.000119568 0.000991636 3 6 -0.000365020 -0.000117176 -0.000418270 4 6 -0.000416740 -0.000100669 -0.000371636 5 6 0.000903870 -0.000478805 -0.000023219 6 6 -0.000796037 0.000531315 0.000428783 7 1 -0.000085618 0.000076866 0.000151976 8 1 0.000178416 -0.000017243 0.000049161 9 1 0.000032617 0.000029291 0.000180623 10 1 0.000080050 0.000022666 -0.000168174 11 1 0.000172554 -0.000005535 -0.000080809 12 1 -0.000154381 0.000097489 0.000043204 13 1 -0.000106281 0.000025379 0.000247063 14 1 -0.000086003 0.000045288 -0.000017899 15 1 0.000002064 0.000017180 -0.000097306 16 1 0.000245857 -0.000087013 -0.000070448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991636 RMS 0.000332751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526044 RMS 0.000152715 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22066 0.00584 0.01406 0.01552 0.01981 Eigenvalues --- 0.02655 0.03812 0.04073 0.05261 0.06250 Eigenvalues --- 0.06274 0.06410 0.06580 0.06710 0.07281 Eigenvalues --- 0.07862 0.07912 0.08273 0.08275 0.08670 Eigenvalues --- 0.09697 0.10036 0.14989 0.14999 0.15690 Eigenvalues --- 0.15865 0.19219 0.24619 0.34420 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34484 Eigenvalues --- 0.34494 0.34598 0.36519 0.38513 0.40698 Eigenvalues --- 0.40930 0.451971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62600 -0.54460 -0.18125 -0.18125 0.17230 R1 D42 D4 A25 A1 1 0.17230 -0.11434 0.11434 0.10470 0.10470 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.17230 0.00065 -0.22066 2 R2 -0.58218 -0.54460 0.00000 0.00584 3 R3 0.00414 -0.00427 0.00000 0.01406 4 R4 0.00305 -0.00249 0.00008 0.01552 5 R5 -0.05315 -0.18125 0.00000 0.01981 6 R6 0.00003 0.01817 -0.00001 0.02655 7 R7 0.58335 0.62600 -0.00016 0.03812 8 R8 -0.00406 -0.00751 0.00000 0.04073 9 R9 -0.00298 -0.00354 0.00000 0.05261 10 R10 -0.05315 -0.18125 0.00000 0.06250 11 R11 -0.00298 -0.00354 0.00000 0.06274 12 R12 -0.00406 -0.00751 0.00000 0.06410 13 R13 0.05329 0.17230 0.00000 0.06580 14 R14 0.00003 0.01817 0.00018 0.06710 15 R15 0.00305 -0.00249 -0.00004 0.07281 16 R16 0.00414 -0.00427 0.00000 0.07862 17 A1 0.10952 0.10470 -0.00015 0.07912 18 A2 -0.04409 -0.04001 0.00000 0.08273 19 A3 -0.01444 -0.01988 -0.00008 0.08275 20 A4 0.04294 -0.01170 0.00000 0.08670 21 A5 0.00089 0.04461 0.00002 0.09697 22 A6 -0.02079 -0.01025 0.00002 0.10036 23 A7 0.00008 -0.03295 0.00000 0.14989 24 A8 -0.00688 0.01346 0.00007 0.14999 25 A9 0.00691 0.01278 0.00049 0.15690 26 A10 -0.11027 -0.09384 0.00000 0.15865 27 A11 0.04369 0.05278 0.00000 0.19219 28 A12 0.01406 0.00034 0.00087 0.24619 29 A13 -0.04283 0.01580 -0.00002 0.34420 30 A14 0.00001 -0.05495 0.00000 0.34436 31 A15 0.02052 0.01271 0.00000 0.34436 32 A16 -0.11027 -0.09384 -0.00001 0.34440 33 A17 0.00001 -0.05495 0.00000 0.34441 34 A18 -0.04283 0.01580 0.00000 0.34441 35 A19 0.01406 0.00034 -0.00012 0.34484 36 A20 0.04369 0.05278 0.00004 0.34494 37 A21 0.02052 0.01271 0.00000 0.34598 38 A22 0.00008 -0.03295 -0.00052 0.36519 39 A23 0.00691 0.01278 0.00000 0.38513 40 A24 -0.00688 0.01346 0.00000 0.40698 41 A25 0.10952 0.10470 -0.00046 0.40930 42 A26 0.00089 0.04461 0.00019 0.45197 43 A27 0.04294 -0.01170 0.000001000.00000 44 A28 -0.01444 -0.01988 0.000001000.00000 45 A29 -0.04409 -0.04001 0.000001000.00000 46 A30 -0.02079 -0.01025 0.000001000.00000 47 D1 0.05647 0.05698 0.000001000.00000 48 D2 0.05472 0.07434 0.000001000.00000 49 D3 0.16590 0.09698 0.000001000.00000 50 D4 0.16416 0.11434 0.000001000.00000 51 D5 -0.00514 -0.05190 0.000001000.00000 52 D6 -0.00689 -0.03455 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00338 -0.00946 0.000001000.00000 55 D9 0.01259 -0.00762 0.000001000.00000 56 D10 -0.01259 0.00762 0.000001000.00000 57 D11 -0.01596 -0.00184 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00338 0.00946 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01596 0.00184 0.000001000.00000 62 D16 0.05497 0.04371 0.000001000.00000 63 D17 0.16485 0.06502 0.000001000.00000 64 D18 -0.00639 -0.07760 0.000001000.00000 65 D19 0.05394 0.02649 0.000001000.00000 66 D20 0.16382 0.04780 0.000001000.00000 67 D21 -0.00742 -0.09483 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00339 -0.03062 0.000001000.00000 70 D24 0.01264 -0.02795 0.000001000.00000 71 D25 -0.01264 0.02795 0.000001000.00000 72 D26 -0.01603 -0.00267 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00339 0.03062 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01603 0.00267 0.000001000.00000 77 D31 -0.05497 -0.04371 0.000001000.00000 78 D32 -0.05394 -0.02649 0.000001000.00000 79 D33 0.00639 0.07760 0.000001000.00000 80 D34 0.00742 0.09483 0.000001000.00000 81 D35 -0.16485 -0.06502 0.000001000.00000 82 D36 -0.16382 -0.04780 0.000001000.00000 83 D37 -0.05647 -0.05698 0.000001000.00000 84 D38 0.00514 0.05190 0.000001000.00000 85 D39 -0.16590 -0.09698 0.000001000.00000 86 D40 -0.05472 -0.07434 0.000001000.00000 87 D41 0.00689 0.03455 0.000001000.00000 88 D42 -0.16416 -0.11434 0.000001000.00000 RFO step: Lambda0=1.920577593D-06 Lambda=-7.97684129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122829 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00040 0.00000 0.00022 0.00022 2.61079 R2 4.04640 -0.00022 0.00000 0.00047 0.00047 4.04687 R3 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934 R4 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999 R5 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976 R6 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416 R7 4.05388 0.00053 0.00000 -0.00185 -0.00185 4.05203 R8 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933 R9 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985 R10 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976 R11 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985 R12 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933 R13 2.61057 0.00040 0.00000 0.00022 0.00022 2.61079 R14 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416 R15 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999 R16 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934 A1 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265 A2 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889 A3 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458 A4 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193 A5 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527 A6 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262 A7 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346 A8 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086 A9 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096 A10 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173 A11 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924 A12 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07574 A13 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062 A14 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377 A15 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300 A16 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173 A17 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377 A18 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062 A19 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07574 A20 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924 A21 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300 A22 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346 A23 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096 A24 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086 A25 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265 A26 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527 A27 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193 A28 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458 A29 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889 A30 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262 D1 1.13708 -0.00023 0.00000 -0.00186 -0.00186 1.13522 D2 -1.63604 -0.00007 0.00000 -0.00225 -0.00225 -1.63830 D3 3.07441 0.00000 0.00000 -0.00091 -0.00091 3.07350 D4 0.30129 0.00016 0.00000 -0.00130 -0.00130 0.29998 D5 -0.59361 -0.00024 0.00000 -0.00149 -0.00149 -0.59510 D6 2.91645 -0.00008 0.00000 -0.00189 -0.00189 2.91456 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09650 0.00001 0.00000 -0.00014 -0.00014 -2.09664 D9 2.16969 0.00004 0.00000 0.00029 0.00029 2.16997 D10 -2.16969 -0.00004 0.00000 -0.00029 -0.00029 -2.16997 D11 2.01700 -0.00003 0.00000 -0.00043 -0.00043 2.01657 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09650 -0.00001 0.00000 0.00014 0.00014 2.09664 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01700 0.00003 0.00000 0.00043 0.00043 -2.01657 D16 -1.13640 0.00028 0.00000 0.00165 0.00165 -1.13476 D17 -3.06965 -0.00003 0.00000 -0.00127 -0.00127 -3.07093 D18 0.59211 0.00016 0.00000 0.00151 0.00151 0.59362 D19 1.63668 0.00012 0.00000 0.00206 0.00206 1.63874 D20 -0.29657 -0.00018 0.00000 -0.00086 -0.00086 -0.29743 D21 -2.91799 0.00000 0.00000 0.00193 0.00193 -2.91606 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09805 -0.00009 0.00000 -0.00077 -0.00078 2.09727 D24 -2.16825 -0.00010 0.00000 -0.00120 -0.00120 -2.16945 D25 2.16825 0.00010 0.00000 0.00120 0.00120 2.16945 D26 -2.01688 0.00001 0.00000 0.00042 0.00042 -2.01646 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09805 0.00009 0.00000 0.00077 0.00078 -2.09727 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01688 -0.00001 0.00000 -0.00042 -0.00042 2.01646 D31 1.13640 -0.00028 0.00000 -0.00165 -0.00165 1.13476 D32 -1.63668 -0.00012 0.00000 -0.00206 -0.00206 -1.63874 D33 -0.59211 -0.00016 0.00000 -0.00151 -0.00151 -0.59362 D34 2.91799 0.00000 0.00000 -0.00193 -0.00193 2.91606 D35 3.06965 0.00003 0.00000 0.00127 0.00127 3.07093 D36 0.29657 0.00018 0.00000 0.00086 0.00086 0.29743 D37 -1.13708 0.00023 0.00000 0.00186 0.00186 -1.13522 D38 0.59361 0.00024 0.00000 0.00149 0.00149 0.59510 D39 -3.07441 0.00000 0.00000 0.00091 0.00091 -3.07350 D40 1.63604 0.00007 0.00000 0.00225 0.00225 1.63830 D41 -2.91645 0.00008 0.00000 0.00189 0.00189 -2.91456 D42 -0.30129 -0.00016 0.00000 0.00130 0.00130 -0.29998 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005357 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-3.029156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431480 1.981169 -0.833271 2 6 0 -0.311485 0.818775 -0.758596 3 6 0 0.217873 -0.348158 -0.243548 4 6 0 1.767418 -0.842726 -1.640717 5 6 0 1.694912 0.178394 -2.567694 6 6 0 1.979051 1.487232 -2.228661 7 1 0 0.009559 2.853158 -1.296777 8 1 0 -1.167255 0.733300 -1.405942 9 1 0 1.094826 0.011313 -3.445581 10 1 0 2.739021 1.679382 -1.494167 11 1 0 1.851988 2.265111 -2.958029 12 1 0 1.153459 2.185445 -0.064522 13 1 0 -0.365248 -1.249768 -0.260139 14 1 0 0.927996 -0.286327 0.560011 15 1 0 2.513211 -0.792279 -0.869321 16 1 0 1.477157 -1.837807 -1.921370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412295 1.381024 0.000000 4 C 3.226621 2.803668 2.144241 0.000000 5 C 2.802585 2.776428 2.803668 1.381024 0.000000 6 C 2.141510 2.802585 3.226621 2.412295 1.381570 7 H 1.073880 2.128715 3.376553 4.107057 3.407347 8 H 2.107388 1.076432 2.106963 3.339354 3.138406 9 H 3.338342 3.138406 3.339354 2.106963 1.076432 10 H 2.419216 3.253813 3.468596 2.706754 2.120281 11 H 2.571588 3.407347 4.107057 3.376553 2.128715 12 H 1.074225 2.120281 2.706754 3.468596 3.253813 13 H 3.376716 2.128431 1.073874 2.572925 3.407156 14 H 2.707268 2.120445 1.074153 2.420209 3.253715 15 H 3.467985 3.253715 2.420209 1.074153 2.120445 16 H 4.106335 3.407156 2.572925 1.073874 2.128431 6 7 8 9 10 6 C 0.000000 7 H 2.571588 0.000000 8 H 3.338342 2.427057 0.000000 9 H 2.107388 3.724413 3.130240 0.000000 10 H 1.074225 2.977697 4.020181 3.048582 0.000000 11 H 1.073880 2.549530 3.724413 2.427057 1.809088 12 H 2.419216 1.809088 3.048582 4.020181 2.194081 13 H 4.106335 4.248424 2.426652 3.724135 4.442885 14 H 3.467985 3.761323 3.048719 4.020098 3.370975 15 H 2.707268 4.442995 4.020098 3.048719 2.559401 16 H 3.376716 4.954707 3.724135 2.426652 3.761041 11 12 13 14 15 11 H 0.000000 12 H 2.977697 0.000000 13 H 4.954707 3.761041 0.000000 14 H 4.442995 2.559401 1.809238 0.000000 15 H 3.761323 3.370975 2.977570 2.193601 0.000000 16 H 4.248424 4.442885 2.549497 2.977570 1.809238 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178890 1.206211 1.070755 2 6 0 -0.415115 -0.000069 1.388214 3 6 0 0.178890 -1.206083 1.072120 4 6 0 0.178890 -1.206083 -1.072120 5 6 0 -0.415115 -0.000069 -1.388214 6 6 0 0.178890 1.206211 -1.070755 7 1 0 -0.339528 2.124276 1.274765 8 1 0 -1.476910 -0.000027 1.565120 9 1 0 -1.476910 -0.000027 -1.565120 10 1 0 1.250291 1.279474 -1.097041 11 1 0 -0.339528 2.124276 -1.274765 12 1 0 1.250291 1.279474 1.097041 13 1 0 -0.340056 -2.124148 1.274748 14 1 0 1.250217 -1.279926 1.096800 15 1 0 1.250217 -1.279926 -1.096800 16 1 0 -0.340056 -2.124148 -1.274748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345076 3.7568224 2.3803214 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8170631034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000042 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797051 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416150 -0.000156796 -0.000638945 2 6 -0.000226026 -0.000051421 0.000861830 3 6 -0.000212684 0.000111939 -0.000401794 4 6 -0.000331618 0.000149899 -0.000294555 5 6 0.000804536 -0.000380345 -0.000067392 6 6 -0.000672498 0.000190667 0.000342651 7 1 -0.000086903 0.000028471 0.000130143 8 1 0.000158316 -0.000029101 -0.000040338 9 1 -0.000054728 0.000038896 0.000151756 10 1 0.000077680 0.000007639 -0.000093340 11 1 0.000135917 -0.000042646 -0.000070766 12 1 -0.000088810 0.000060777 0.000056778 13 1 -0.000086778 0.000062669 0.000145202 14 1 -0.000038859 0.000026315 0.000036434 15 1 0.000044812 -0.000000391 -0.000039009 16 1 0.000161494 -0.000016572 -0.000078656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861830 RMS 0.000268127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367205 RMS 0.000100795 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20460 0.00584 0.01405 0.01472 0.01923 Eigenvalues --- 0.01980 0.03583 0.04070 0.05259 0.06179 Eigenvalues --- 0.06249 0.06276 0.06412 0.06584 0.07237 Eigenvalues --- 0.07608 0.07858 0.08244 0.08275 0.08675 Eigenvalues --- 0.09713 0.10034 0.12393 0.14994 0.15015 Eigenvalues --- 0.15873 0.19230 0.22550 0.34417 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34486 Eigenvalues --- 0.34507 0.34598 0.35818 0.38514 0.40339 Eigenvalues --- 0.40703 0.454921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61011 -0.55384 -0.17691 -0.17691 0.17566 R13 A1 A25 D5 D38 1 0.17566 0.11862 0.11862 -0.09537 0.09537 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.17566 0.00055 -0.20460 2 R2 -0.58247 -0.55384 0.00000 0.00584 3 R3 0.00412 -0.00390 0.00000 0.01405 4 R4 0.00304 -0.00292 -0.00027 0.01472 5 R5 -0.05316 -0.17691 0.00022 0.01923 6 R6 0.00002 0.02058 0.00000 0.01980 7 R7 0.58321 0.61011 0.00012 0.03583 8 R8 -0.00408 -0.00712 0.00000 0.04070 9 R9 -0.00299 -0.00360 0.00000 0.05259 10 R10 -0.05316 -0.17691 0.00015 0.06179 11 R11 -0.00299 -0.00360 0.00005 0.06249 12 R12 -0.00408 -0.00712 0.00000 0.06276 13 R13 0.05325 0.17566 0.00000 0.06412 14 R14 0.00002 0.02058 0.00000 0.06584 15 R15 0.00304 -0.00292 -0.00006 0.07237 16 R16 0.00412 -0.00390 -0.00010 0.07608 17 A1 0.10966 0.11862 0.00000 0.07858 18 A2 -0.04418 -0.04691 -0.00003 0.08244 19 A3 -0.01442 -0.01371 0.00000 0.08275 20 A4 0.04298 -0.00962 0.00000 0.08675 21 A5 0.00068 0.04191 0.00000 0.09713 22 A6 -0.02079 -0.01653 0.00003 0.10034 23 A7 0.00005 -0.02282 0.00044 0.12393 24 A8 -0.00685 0.00725 0.00000 0.14994 25 A9 0.00688 0.00990 -0.00002 0.15015 26 A10 -0.11014 -0.07861 0.00000 0.15873 27 A11 0.04395 0.06087 0.00000 0.19230 28 A12 0.01415 -0.02038 0.00026 0.22550 29 A13 -0.04289 0.06494 -0.00001 0.34417 30 A14 -0.00013 -0.07555 0.00000 0.34436 31 A15 0.02061 0.00179 0.00000 0.34436 32 A16 -0.11014 -0.07861 -0.00001 0.34439 33 A17 -0.00013 -0.07555 0.00000 0.34441 34 A18 -0.04289 0.06494 0.00000 0.34441 35 A19 0.01415 -0.02038 -0.00002 0.34486 36 A20 0.04395 0.06087 0.00001 0.34507 37 A21 0.02061 0.00179 0.00000 0.34598 38 A22 0.00005 -0.02282 -0.00022 0.35818 39 A23 0.00688 0.00990 0.00000 0.38514 40 A24 -0.00685 0.00725 -0.00022 0.40339 41 A25 0.10966 0.11862 0.00000 0.40703 42 A26 0.00068 0.04191 -0.00024 0.45492 43 A27 0.04298 -0.00962 0.000001000.00000 44 A28 -0.01442 -0.01371 0.000001000.00000 45 A29 -0.04418 -0.04691 0.000001000.00000 46 A30 -0.02079 -0.01653 0.000001000.00000 47 D1 0.05608 0.02066 0.000001000.00000 48 D2 0.05448 0.03562 0.000001000.00000 49 D3 0.16564 0.06977 0.000001000.00000 50 D4 0.16404 0.08473 0.000001000.00000 51 D5 -0.00539 -0.09537 0.000001000.00000 52 D6 -0.00699 -0.08040 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00332 -0.01738 0.000001000.00000 55 D9 0.01271 -0.00875 0.000001000.00000 56 D10 -0.01271 0.00875 0.000001000.00000 57 D11 -0.01602 -0.00863 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00332 0.01738 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01602 0.00863 0.000001000.00000 62 D16 0.05513 0.07914 0.000001000.00000 63 D17 0.16498 0.02487 0.000001000.00000 64 D18 -0.00617 -0.06420 0.000001000.00000 65 D19 0.05397 0.06364 0.000001000.00000 66 D20 0.16383 0.00937 0.000001000.00000 67 D21 -0.00733 -0.07970 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00330 -0.05558 0.000001000.00000 70 D24 0.01277 -0.06305 0.000001000.00000 71 D25 -0.01277 0.06305 0.000001000.00000 72 D26 -0.01607 0.00747 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00330 0.05558 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01607 -0.00747 0.000001000.00000 77 D31 -0.05513 -0.07914 0.000001000.00000 78 D32 -0.05397 -0.06364 0.000001000.00000 79 D33 0.00617 0.06420 0.000001000.00000 80 D34 0.00733 0.07970 0.000001000.00000 81 D35 -0.16498 -0.02487 0.000001000.00000 82 D36 -0.16383 -0.00936 0.000001000.00000 83 D37 -0.05608 -0.02066 0.000001000.00000 84 D38 0.00539 0.09537 0.000001000.00000 85 D39 -0.16564 -0.06977 0.000001000.00000 86 D40 -0.05448 -0.03562 0.000001000.00000 87 D41 0.00699 0.08040 0.000001000.00000 88 D42 -0.16404 -0.08473 0.000001000.00000 RFO step: Lambda0=1.485237616D-06 Lambda=-1.06473172D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180109 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022 R2 4.04687 -0.00014 0.00000 -0.00239 -0.00239 4.04448 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003 R5 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034 R6 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416 R7 4.05203 0.00037 0.00000 -0.00771 -0.00771 4.04432 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010 R10 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034 R11 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022 R14 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416 R15 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443 A2 2.08889 -0.00006 0.00000 -0.00081 -0.00081 2.08808 A3 2.07458 -0.00001 0.00000 0.00022 0.00021 2.07480 A4 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313 A5 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A6 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189 A7 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320 A8 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052 A9 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063 A10 1.80173 0.00002 0.00000 0.00273 0.00272 1.80445 A11 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862 A12 2.07574 -0.00003 0.00000 -0.00191 -0.00192 2.07382 A13 1.76062 0.00017 0.00000 0.00418 0.00418 1.76480 A14 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447 A15 2.00300 0.00000 0.00000 -0.00140 -0.00141 2.00158 A16 1.80173 0.00002 0.00000 0.00273 0.00272 1.80445 A17 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447 A18 1.76062 0.00017 0.00000 0.00418 0.00418 1.76480 A19 2.07574 -0.00003 0.00000 -0.00191 -0.00192 2.07382 A20 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862 A21 2.00300 0.00000 0.00000 -0.00140 -0.00141 2.00158 A22 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320 A23 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063 A24 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052 A25 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443 A26 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A27 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313 A28 2.07458 -0.00001 0.00000 0.00022 0.00021 2.07480 A29 2.08889 -0.00006 0.00000 -0.00081 -0.00081 2.08808 A30 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189 D1 1.13522 -0.00017 0.00000 -0.00480 -0.00480 1.13042 D2 -1.63830 -0.00001 0.00000 -0.00192 -0.00192 -1.64022 D3 3.07350 0.00001 0.00000 -0.00245 -0.00245 3.07105 D4 0.29998 0.00016 0.00000 0.00043 0.00043 0.30041 D5 -0.59510 -0.00019 0.00000 -0.00543 -0.00543 -0.60054 D6 2.91456 -0.00004 0.00000 -0.00256 -0.00256 2.91201 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09664 0.00001 0.00000 -0.00040 -0.00040 -2.09704 D9 2.16997 0.00001 0.00000 0.00031 0.00031 2.17028 D10 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17028 D11 2.01657 -0.00001 0.00000 -0.00071 -0.00071 2.01586 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09664 -0.00001 0.00000 0.00040 0.00040 2.09704 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01657 0.00001 0.00000 0.00071 0.00071 -2.01586 D16 -1.13476 0.00020 0.00000 0.00432 0.00432 -1.13043 D17 -3.07093 -0.00001 0.00000 -0.00250 -0.00250 -3.07342 D18 0.59362 0.00015 0.00000 0.00615 0.00614 0.59977 D19 1.63874 0.00005 0.00000 0.00144 0.00144 1.64019 D20 -0.29743 -0.00016 0.00000 -0.00538 -0.00538 -0.30280 D21 -2.91606 0.00000 0.00000 0.00327 0.00326 -2.91280 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09727 -0.00004 0.00000 -0.00135 -0.00135 2.09592 D24 -2.16945 -0.00004 0.00000 -0.00214 -0.00215 -2.17160 D25 2.16945 0.00004 0.00000 0.00214 0.00215 2.17160 D26 -2.01646 0.00000 0.00000 0.00079 0.00080 -2.01567 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09727 0.00004 0.00000 0.00135 0.00135 -2.09592 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01646 0.00000 0.00000 -0.00079 -0.00080 2.01567 D31 1.13476 -0.00020 0.00000 -0.00432 -0.00432 1.13043 D32 -1.63874 -0.00005 0.00000 -0.00144 -0.00144 -1.64019 D33 -0.59362 -0.00015 0.00000 -0.00615 -0.00614 -0.59977 D34 2.91606 0.00000 0.00000 -0.00327 -0.00326 2.91280 D35 3.07093 0.00001 0.00000 0.00250 0.00250 3.07342 D36 0.29743 0.00016 0.00000 0.00538 0.00538 0.30280 D37 -1.13522 0.00017 0.00000 0.00480 0.00480 -1.13042 D38 0.59510 0.00019 0.00000 0.00543 0.00543 0.60054 D39 -3.07350 -0.00001 0.00000 0.00245 0.00245 -3.07105 D40 1.63830 0.00001 0.00000 0.00192 0.00192 1.64022 D41 -2.91456 0.00004 0.00000 0.00256 0.00256 -2.91201 D42 -0.29998 -0.00016 0.00000 -0.00043 -0.00043 -0.30041 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.007579 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-4.579819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431768 1.980665 -0.833743 2 6 0 -0.312092 0.819345 -0.756874 3 6 0 0.218708 -0.348907 -0.245488 4 6 0 1.765303 -0.842533 -1.639998 5 6 0 1.696751 0.178184 -2.568177 6 6 0 1.978426 1.487019 -2.228309 7 1 0 0.008801 2.852610 -1.296451 8 1 0 -1.169382 0.734845 -1.402330 9 1 0 1.098837 0.010899 -3.447502 10 1 0 2.738133 1.680290 -1.493808 11 1 0 1.852146 2.264271 -2.958529 12 1 0 1.154139 2.185853 -0.065577 13 1 0 -0.366750 -1.249092 -0.258410 14 1 0 0.928374 -0.286827 0.558625 15 1 0 2.511722 -0.792183 -0.869024 16 1 0 1.479078 -1.838224 -1.922727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381267 0.000000 3 C 2.412125 1.381332 0.000000 4 C 3.224719 2.803091 2.140160 0.000000 5 C 2.803102 2.779812 2.803091 1.381332 0.000000 6 C 2.140246 2.803102 3.224719 2.412125 1.381267 7 H 1.073913 2.127976 3.376137 4.105778 3.408668 8 H 2.106903 1.076429 2.107035 3.340207 3.143849 9 H 3.340165 3.143849 3.340207 2.107035 1.076429 10 H 2.417691 3.253947 3.467485 2.707842 2.120157 11 H 2.571502 3.408668 4.105778 3.376137 2.127976 12 H 1.074244 2.120157 2.707842 3.467485 3.253947 13 H 3.376384 2.128353 1.073899 2.572883 3.410304 14 H 2.706811 2.119648 1.074280 2.417272 3.253233 15 H 3.466430 3.253233 2.417272 1.074280 2.119648 16 H 4.106903 3.410304 2.572883 1.073899 2.128353 6 7 8 9 10 6 C 0.000000 7 H 2.571502 0.000000 8 H 3.340165 2.425749 0.000000 9 H 2.106903 3.727000 3.138733 0.000000 10 H 1.074244 2.977002 4.021307 3.048128 0.000000 11 H 1.073913 2.550798 3.727000 2.425749 1.808705 12 H 2.417691 1.808705 3.048128 4.021307 2.191912 13 H 4.106903 4.247650 2.426680 3.729052 4.443848 14 H 3.466430 3.760716 3.047907 4.020790 3.370053 15 H 2.706811 4.442052 4.020790 3.047907 2.560223 16 H 3.376384 4.955589 3.729052 2.426680 3.761533 11 12 13 14 15 11 H 0.000000 12 H 2.977002 0.000000 13 H 4.955589 3.761533 0.000000 14 H 4.442052 2.560223 1.808548 0.000000 15 H 3.760716 3.370053 2.977787 2.191017 0.000000 16 H 4.247650 4.443848 2.554233 2.977787 1.808548 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178382 1.206014 1.070123 2 6 0 -0.414178 -0.000017 1.389906 3 6 0 0.178382 -1.206111 1.070080 4 6 0 0.178382 -1.206111 -1.070080 5 6 0 -0.414178 -0.000017 -1.389906 6 6 0 0.178382 1.206014 -1.070123 7 1 0 -0.340455 2.123597 1.275399 8 1 0 -1.475542 0.000058 1.569366 9 1 0 -1.475542 0.000058 -1.569366 10 1 0 1.249719 1.280650 -1.095956 11 1 0 -0.340455 2.123597 -1.275399 12 1 0 1.249719 1.280650 1.095956 13 1 0 -0.339090 -2.124052 1.277117 14 1 0 1.249846 -1.279573 1.095509 15 1 0 1.249846 -1.279573 -1.095509 16 1 0 -0.339090 -2.124052 -1.277117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366469 3.7577473 2.3803778 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8399652249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000080 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801398 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002604 0.000129545 -0.000147669 2 6 -0.000155388 0.000050690 0.000145694 3 6 0.000090936 -0.000115030 0.000063837 4 6 0.000017730 -0.000091665 0.000129845 5 6 0.000161014 -0.000050296 -0.000139594 6 6 -0.000095766 0.000159280 -0.000063668 7 1 -0.000028011 0.000043392 0.000068634 8 1 0.000126340 -0.000029001 -0.000052912 9 1 -0.000065115 0.000032106 0.000119716 10 1 -0.000016392 -0.000021170 -0.000008570 11 1 0.000080346 0.000008807 -0.000029068 12 1 -0.000014400 -0.000021806 -0.000010367 13 1 -0.000015419 -0.000017757 -0.000039663 14 1 -0.000028679 -0.000031344 -0.000003008 15 1 -0.000012007 -0.000036665 -0.000018041 16 1 -0.000042586 -0.000009086 -0.000015167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161014 RMS 0.000077412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157280 RMS 0.000050337 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20502 0.00583 0.01400 0.01576 0.01898 Eigenvalues --- 0.01982 0.03901 0.04074 0.05259 0.06224 Eigenvalues --- 0.06273 0.06275 0.06421 0.06596 0.07256 Eigenvalues --- 0.07601 0.07850 0.08236 0.08281 0.08684 Eigenvalues --- 0.09746 0.10044 0.12442 0.14981 0.15002 Eigenvalues --- 0.15906 0.19248 0.22525 0.34417 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34490 Eigenvalues --- 0.34515 0.34598 0.35831 0.38516 0.40364 Eigenvalues --- 0.40707 0.458631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59126 -0.58199 -0.17752 -0.17752 0.17660 R13 A1 A25 D5 D38 1 0.17660 0.11808 0.11808 -0.09719 0.09719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.17660 -0.00009 -0.20502 2 R2 -0.58304 -0.58199 0.00000 0.00583 3 R3 0.00409 -0.00380 0.00000 0.01400 4 R4 0.00301 -0.00193 -0.00002 0.01576 5 R5 -0.05320 -0.17752 -0.00005 0.01898 6 R6 -0.00001 0.02092 0.00000 0.01982 7 R7 0.58279 0.59126 0.00012 0.03901 8 R8 -0.00411 -0.00700 0.00000 0.04074 9 R9 -0.00302 -0.00323 0.00000 0.05259 10 R10 -0.05320 -0.17752 0.00004 0.06224 11 R11 -0.00302 -0.00323 -0.00003 0.06273 12 R12 -0.00411 -0.00700 0.00000 0.06275 13 R13 0.05317 0.17660 0.00000 0.06421 14 R14 -0.00001 0.02092 0.00000 0.06596 15 R15 0.00301 -0.00193 0.00001 0.07256 16 R16 0.00409 -0.00380 -0.00004 0.07601 17 A1 0.11001 0.11808 0.00000 0.07850 18 A2 -0.04446 -0.04595 0.00004 0.08236 19 A3 -0.01452 -0.01860 0.00000 0.08281 20 A4 0.04302 -0.01075 0.00000 0.08684 21 A5 0.00031 0.05144 -0.00002 0.09746 22 A6 -0.02087 -0.01694 0.00002 0.10044 23 A7 -0.00003 -0.03123 0.00014 0.12442 24 A8 -0.00680 0.01147 0.00000 0.14981 25 A9 0.00680 0.01247 -0.00002 0.15002 26 A10 -0.10985 -0.08065 0.00000 0.15906 27 A11 0.04464 0.05681 0.00000 0.19248 28 A12 0.01453 -0.01457 0.00026 0.22525 29 A13 -0.04297 0.04581 0.00000 0.34417 30 A14 -0.00055 -0.05886 0.00000 0.34436 31 A15 0.02092 0.00368 0.00000 0.34436 32 A16 -0.10985 -0.08065 -0.00001 0.34439 33 A17 -0.00055 -0.05886 0.00000 0.34441 34 A18 -0.04297 0.04581 0.00000 0.34441 35 A19 0.01453 -0.01457 -0.00002 0.34490 36 A20 0.04464 0.05681 -0.00004 0.34515 37 A21 0.02092 0.00368 0.00000 0.34598 38 A22 -0.00003 -0.03123 -0.00014 0.35831 39 A23 0.00680 0.01247 0.00000 0.38516 40 A24 -0.00680 0.01147 0.00003 0.40364 41 A25 0.11001 0.11808 0.00000 0.40707 42 A26 0.00031 0.05144 0.00029 0.45863 43 A27 0.04302 -0.01075 0.000001000.00000 44 A28 -0.01452 -0.01860 0.000001000.00000 45 A29 -0.04446 -0.04595 0.000001000.00000 46 A30 -0.02087 -0.01694 0.000001000.00000 47 D1 0.05536 0.02832 0.000001000.00000 48 D2 0.05407 0.04741 0.000001000.00000 49 D3 0.16504 0.07602 0.000001000.00000 50 D4 0.16375 0.09510 0.000001000.00000 51 D5 -0.00590 -0.09719 0.000001000.00000 52 D6 -0.00719 -0.07810 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00324 -0.01512 0.000001000.00000 55 D9 0.01295 -0.00814 0.000001000.00000 56 D10 -0.01295 0.00814 0.000001000.00000 57 D11 -0.01619 -0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00324 0.01512 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01619 0.00698 0.000001000.00000 62 D16 0.05567 0.07204 0.000001000.00000 63 D17 0.16527 0.04462 0.000001000.00000 64 D18 -0.00561 -0.05073 0.000001000.00000 65 D19 0.05422 0.05275 0.000001000.00000 66 D20 0.16382 0.02533 0.000001000.00000 67 D21 -0.00707 -0.07002 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00318 -0.04550 0.000001000.00000 70 D24 0.01301 -0.04971 0.000001000.00000 71 D25 -0.01301 0.04971 0.000001000.00000 72 D26 -0.01619 0.00421 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00318 0.04550 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00421 0.000001000.00000 77 D31 -0.05567 -0.07204 0.000001000.00000 78 D32 -0.05422 -0.05275 0.000001000.00000 79 D33 0.00561 0.05073 0.000001000.00000 80 D34 0.00707 0.07002 0.000001000.00000 81 D35 -0.16527 -0.04462 0.000001000.00000 82 D36 -0.16382 -0.02533 0.000001000.00000 83 D37 -0.05536 -0.02832 0.000001000.00000 84 D38 0.00590 0.09719 0.000001000.00000 85 D39 -0.16504 -0.07602 0.000001000.00000 86 D40 -0.05407 -0.04741 0.000001000.00000 87 D41 0.00719 0.07810 0.000001000.00000 88 D42 -0.16375 -0.09510 0.000001000.00000 RFO step: Lambda0=3.982553025D-08 Lambda=-1.31892546D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055368 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.33D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071 R2 4.04448 0.00007 0.00000 -0.00072 -0.00072 4.04376 R3 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 R4 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R5 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066 R6 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04432 -0.00003 0.00000 -0.00037 -0.00037 4.04395 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R10 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066 R11 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071 R14 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R16 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 A1 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442 A2 2.08808 0.00001 0.00000 0.00014 0.00014 2.08822 A3 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450 A4 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342 A5 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521 A6 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170 A7 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352 A8 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014 A9 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026 A10 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438 A11 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847 A12 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410 A13 1.76480 -0.00001 0.00000 -0.00038 -0.00038 1.76442 A14 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490 A15 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149 A16 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438 A17 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490 A18 1.76480 -0.00001 0.00000 -0.00038 -0.00038 1.76442 A19 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410 A20 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847 A21 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149 A22 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352 A23 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026 A24 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014 A25 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442 A26 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521 A27 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342 A28 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450 A29 2.08808 0.00001 0.00000 0.00014 0.00014 2.08822 A30 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170 D1 1.13042 -0.00002 0.00000 -0.00008 -0.00008 1.13035 D2 -1.64022 0.00003 0.00000 0.00132 0.00132 -1.63891 D3 3.07105 0.00002 0.00000 0.00035 0.00035 3.07140 D4 0.30041 0.00007 0.00000 0.00174 0.00174 0.30215 D5 -0.60054 -0.00001 0.00000 -0.00041 -0.00041 -0.60094 D6 2.91201 0.00004 0.00000 0.00099 0.00099 2.91299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09704 0.00002 0.00000 0.00020 0.00020 -2.09684 D9 2.17028 0.00002 0.00000 0.00028 0.00028 2.17056 D10 -2.17028 -0.00002 0.00000 -0.00028 -0.00028 -2.17056 D11 2.01586 0.00000 0.00000 -0.00007 -0.00007 2.01579 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09704 -0.00002 0.00000 -0.00020 -0.00020 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01586 0.00000 0.00000 0.00007 0.00007 -2.01579 D16 -1.13043 0.00001 0.00000 0.00010 0.00010 -1.13033 D17 -3.07342 0.00005 0.00000 0.00070 0.00070 -3.07272 D18 0.59977 0.00003 0.00000 0.00067 0.00067 0.60044 D19 1.64019 -0.00004 0.00000 -0.00129 -0.00129 1.63890 D20 -0.30280 0.00000 0.00000 -0.00069 -0.00069 -0.30349 D21 -2.91280 -0.00002 0.00000 -0.00073 -0.00073 -2.91352 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09592 0.00003 0.00000 0.00040 0.00040 2.09632 D24 -2.17160 0.00003 0.00000 0.00035 0.00035 -2.17125 D25 2.17160 -0.00003 0.00000 -0.00035 -0.00035 2.17125 D26 -2.01567 0.00000 0.00000 0.00004 0.00004 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09592 -0.00003 0.00000 -0.00040 -0.00040 -2.09632 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 0.00000 0.00000 -0.00004 -0.00004 2.01562 D31 1.13043 -0.00001 0.00000 -0.00010 -0.00010 1.13033 D32 -1.64019 0.00004 0.00000 0.00129 0.00129 -1.63890 D33 -0.59977 -0.00003 0.00000 -0.00067 -0.00067 -0.60044 D34 2.91280 0.00002 0.00000 0.00073 0.00073 2.91352 D35 3.07342 -0.00005 0.00000 -0.00070 -0.00070 3.07272 D36 0.30280 0.00000 0.00000 0.00069 0.00069 0.30349 D37 -1.13042 0.00002 0.00000 0.00008 0.00008 -1.13035 D38 0.60054 0.00001 0.00000 0.00041 0.00041 0.60094 D39 -3.07105 -0.00002 0.00000 -0.00035 -0.00035 -3.07140 D40 1.64022 -0.00003 0.00000 -0.00132 -0.00132 1.63891 D41 -2.91201 -0.00004 0.00000 -0.00099 -0.00099 -2.91299 D42 -0.30041 -0.00007 0.00000 -0.00174 -0.00174 -0.30215 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002033 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-6.395276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431899 1.980977 -0.834000 2 6 0 -0.311876 0.819312 -0.756852 3 6 0 0.218886 -0.349117 -0.245365 4 6 0 1.765341 -0.842699 -1.639749 5 6 0 1.696751 0.178219 -2.567960 6 6 0 1.978282 1.487419 -2.228318 7 1 0 0.008714 2.852966 -1.296481 8 1 0 -1.168359 0.734376 -1.403259 9 1 0 1.097761 0.011099 -3.446538 10 1 0 2.738250 1.680668 -1.494123 11 1 0 1.852240 2.264569 -2.958722 12 1 0 1.153963 2.186325 -0.065628 13 1 0 -0.366567 -1.249339 -0.258878 14 1 0 0.928125 -0.287395 0.559114 15 1 0 2.512004 -0.792921 -0.869014 16 1 0 1.478547 -1.838243 -1.922551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381528 0.000000 3 C 2.412718 1.381504 0.000000 4 C 3.224972 2.802966 2.139966 0.000000 5 C 2.802928 2.779514 2.802966 1.381504 0.000000 6 C 2.139865 2.802928 3.224972 2.412718 1.381528 7 H 1.073936 2.128315 3.376737 4.106277 3.408871 8 H 2.106869 1.076391 2.106922 3.339115 3.142403 9 H 3.339033 3.142403 3.339115 2.106922 1.076391 10 H 2.417685 3.254040 3.467942 2.708346 2.120188 11 H 2.571427 3.408871 4.106277 3.376737 2.128315 12 H 1.074216 2.120188 2.708346 3.467942 3.254040 13 H 3.376871 2.128447 1.073935 2.572391 3.409849 14 H 2.707863 2.119946 1.074252 2.417497 3.253641 15 H 3.467359 3.253641 2.417497 1.074252 2.119946 16 H 4.106928 3.409849 2.572391 1.073935 2.128447 6 7 8 9 10 6 C 0.000000 7 H 2.571427 0.000000 8 H 3.339033 2.425969 0.000000 9 H 2.106869 3.726255 3.135828 0.000000 10 H 1.074216 2.977199 4.020612 3.048047 0.000000 11 H 1.073936 2.551048 3.726255 2.425969 1.808592 12 H 2.417685 1.808592 3.048047 4.020612 2.192317 13 H 4.106928 4.248101 2.426438 3.727484 4.444172 14 H 3.467359 3.761704 3.047977 4.020339 3.371292 15 H 2.707863 4.443161 4.020339 3.047977 2.561366 16 H 3.376871 4.955786 3.727484 2.426438 3.762066 11 12 13 14 15 11 H 0.000000 12 H 2.977199 0.000000 13 H 4.955786 3.762066 0.000000 14 H 4.443161 2.561366 1.808501 0.000000 15 H 3.761704 3.371292 2.977710 2.191753 0.000000 16 H 4.248101 4.444172 2.553245 2.977710 1.808501 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691903 1.004167 1.069932 2 6 0 -0.371686 0.182516 1.389757 3 6 0 -0.371686 -1.161470 1.069983 4 6 0 -0.371686 -1.161470 -1.069983 5 6 0 -0.371686 0.182516 -1.389757 6 6 0 0.691903 1.004167 -1.069932 7 1 0 0.630801 2.056468 1.275524 8 1 0 -1.324493 0.650530 1.567914 9 1 0 -1.324493 0.650530 -1.567914 10 1 0 1.686382 0.598874 -1.096159 11 1 0 0.630801 2.056468 -1.275524 12 1 0 1.686382 0.598874 1.096159 13 1 0 -1.241213 -1.756920 1.276623 14 1 0 0.557340 -1.700226 1.095876 15 1 0 0.557340 -1.700226 -1.095876 16 1 0 -1.241213 -1.756920 -1.276623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349093 3.7587164 2.3802564 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8297385755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974055 0.000000 0.000000 0.226310 Ang= 26.16 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802197 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051949 -0.000073092 -0.000087948 2 6 0.000003325 0.000046109 0.000128077 3 6 -0.000013522 0.000058829 0.000001174 4 6 0.000021318 0.000047709 -0.000030240 5 6 0.000135840 0.000003815 0.000008593 6 6 -0.000104881 -0.000056197 -0.000040221 7 1 -0.000034937 0.000001702 0.000043179 8 1 0.000058252 -0.000018576 -0.000027173 9 1 -0.000034372 0.000010987 0.000056343 10 1 0.000008279 -0.000007320 0.000016929 11 1 0.000042784 -0.000023104 -0.000026900 12 1 0.000013135 -0.000008870 0.000012551 13 1 -0.000013812 0.000012844 -0.000035393 14 1 -0.000000675 -0.000006121 0.000001765 15 1 -0.000000348 -0.000006225 0.000001471 16 1 -0.000028436 0.000017511 -0.000022207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135840 RMS 0.000044527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095668 RMS 0.000025456 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20128 0.00583 0.01283 0.01401 0.01715 Eigenvalues --- 0.01983 0.03282 0.04074 0.05261 0.06139 Eigenvalues --- 0.06177 0.06273 0.06422 0.06597 0.07261 Eigenvalues --- 0.07552 0.07850 0.08214 0.08281 0.08682 Eigenvalues --- 0.09746 0.10110 0.11177 0.14975 0.14993 Eigenvalues --- 0.15906 0.19251 0.21900 0.34416 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34496 Eigenvalues --- 0.34536 0.34598 0.35634 0.38515 0.40348 Eigenvalues --- 0.40708 0.467961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60584 -0.56830 -0.17884 -0.17884 0.17547 R13 A1 A25 D5 D38 1 0.17547 0.11683 0.11683 -0.09483 0.09483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.17547 -0.00002 -0.20128 2 R2 -0.58299 -0.56830 0.00000 0.00583 3 R3 0.00410 -0.00384 0.00008 0.01283 4 R4 0.00301 -0.00157 0.00000 0.01401 5 R5 -0.05319 -0.17884 0.00000 0.01715 6 R6 0.00000 0.02050 0.00000 0.01983 7 R7 0.58288 0.60584 0.00005 0.03282 8 R8 -0.00411 -0.00707 0.00000 0.04074 9 R9 -0.00302 -0.00300 0.00000 0.05261 10 R10 -0.05319 -0.17884 -0.00001 0.06139 11 R11 -0.00302 -0.00300 0.00001 0.06177 12 R12 -0.00411 -0.00707 0.00000 0.06273 13 R13 0.05318 0.17547 0.00000 0.06422 14 R14 0.00000 0.02050 0.00000 0.06597 15 R15 0.00301 -0.00157 0.00000 0.07261 16 R16 0.00410 -0.00384 -0.00002 0.07552 17 A1 0.10995 0.11683 0.00000 0.07850 18 A2 -0.04450 -0.04677 0.00001 0.08214 19 A3 -0.01456 -0.01640 0.00000 0.08281 20 A4 0.04303 -0.01300 0.00000 0.08682 21 A5 0.00036 0.04996 -0.00001 0.09746 22 A6 -0.02090 -0.01579 -0.00001 0.10110 23 A7 -0.00001 -0.02726 0.00010 0.11177 24 A8 -0.00678 0.00984 0.00000 0.14975 25 A9 0.00678 0.01140 0.00000 0.14993 26 A10 -0.10988 -0.08203 0.00000 0.15906 27 A11 0.04460 0.05751 0.00000 0.19251 28 A12 0.01455 -0.01556 0.00008 0.21900 29 A13 -0.04301 0.05109 0.00000 0.34416 30 A14 -0.00047 -0.06185 0.00000 0.34436 31 A15 0.02092 0.00341 0.00000 0.34436 32 A16 -0.10988 -0.08203 0.00001 0.34440 33 A17 -0.00047 -0.06185 0.00000 0.34441 34 A18 -0.04301 0.05109 0.00000 0.34441 35 A19 0.01455 -0.01556 0.00001 0.34496 36 A20 0.04460 0.05751 0.00001 0.34536 37 A21 0.02092 0.00341 0.00000 0.34598 38 A22 -0.00001 -0.02726 -0.00005 0.35634 39 A23 0.00678 0.01140 0.00000 0.38515 40 A24 -0.00678 0.00984 0.00000 0.40348 41 A25 0.10995 0.11683 0.00000 0.40708 42 A26 0.00036 0.04996 -0.00017 0.46796 43 A27 0.04303 -0.01300 0.000001000.00000 44 A28 -0.01456 -0.01640 0.000001000.00000 45 A29 -0.04450 -0.04677 0.000001000.00000 46 A30 -0.02090 -0.01579 0.000001000.00000 47 D1 0.05542 0.02887 0.000001000.00000 48 D2 0.05407 0.04427 0.000001000.00000 49 D3 0.16510 0.07253 0.000001000.00000 50 D4 0.16376 0.08793 0.000001000.00000 51 D5 -0.00582 -0.09483 0.000001000.00000 52 D6 -0.00716 -0.07943 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00324 -0.01682 0.000001000.00000 55 D9 0.01295 -0.01044 0.000001000.00000 56 D10 -0.01295 0.01044 0.000001000.00000 57 D11 -0.01619 -0.00638 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00324 0.01682 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01619 0.00638 0.000001000.00000 62 D16 0.05556 0.07152 0.000001000.00000 63 D17 0.16520 0.03816 0.000001000.00000 64 D18 -0.00569 -0.05600 0.000001000.00000 65 D19 0.05415 0.05580 0.000001000.00000 66 D20 0.16379 0.02243 0.000001000.00000 67 D21 -0.00710 -0.07172 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00320 -0.04768 0.000001000.00000 70 D24 0.01299 -0.05219 0.000001000.00000 71 D25 -0.01299 0.05219 0.000001000.00000 72 D26 -0.01619 0.00450 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00320 0.04768 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00450 0.000001000.00000 77 D31 -0.05556 -0.07152 0.000001000.00000 78 D32 -0.05415 -0.05580 0.000001000.00000 79 D33 0.00569 0.05600 0.000001000.00000 80 D34 0.00710 0.07172 0.000001000.00000 81 D35 -0.16520 -0.03816 0.000001000.00000 82 D36 -0.16379 -0.02243 0.000001000.00000 83 D37 -0.05542 -0.02887 0.000001000.00000 84 D38 0.00582 0.09483 0.000001000.00000 85 D39 -0.16510 -0.07253 0.000001000.00000 86 D40 -0.05407 -0.04427 0.000001000.00000 87 D41 0.00716 0.07943 0.000001000.00000 88 D42 -0.16376 -0.08793 0.000001000.00000 RFO step: Lambda0=2.272905905D-09 Lambda=-7.38525903D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056003 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048 R2 4.04376 0.00004 0.00000 -0.00058 -0.00058 4.04318 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008 R5 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037 R6 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R7 4.04395 0.00001 0.00000 -0.00058 -0.00058 4.04337 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R10 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048 R14 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R15 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 A1 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449 A2 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A3 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428 A4 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400 A5 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534 A6 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 A7 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362 A8 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986 A9 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984 A10 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447 A11 2.08847 -0.00002 0.00000 -0.00041 -0.00041 2.08806 A12 2.07410 0.00002 0.00000 0.00027 0.00027 2.07437 A13 1.76442 0.00000 0.00000 -0.00037 -0.00037 1.76404 A14 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530 A15 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161 A16 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447 A17 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530 A18 1.76442 0.00000 0.00000 -0.00037 -0.00037 1.76404 A19 2.07410 0.00002 0.00000 0.00027 0.00027 2.07437 A20 2.08847 -0.00002 0.00000 -0.00041 -0.00041 2.08806 A21 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161 A22 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362 A23 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984 A24 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986 A25 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449 A26 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534 A27 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400 A28 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428 A29 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A30 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 D1 1.13035 -0.00002 0.00000 -0.00023 -0.00023 1.13012 D2 -1.63891 0.00001 0.00000 0.00165 0.00165 -1.63726 D3 3.07140 0.00002 0.00000 0.00048 0.00048 3.07188 D4 0.30215 0.00005 0.00000 0.00236 0.00236 0.30451 D5 -0.60094 -0.00001 0.00000 -0.00035 -0.00035 -0.60130 D6 2.91299 0.00002 0.00000 0.00152 0.00152 2.91451 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00019 0.00019 -2.09665 D9 2.17056 0.00000 0.00000 0.00013 0.00013 2.17069 D10 -2.17056 0.00000 0.00000 -0.00013 -0.00013 -2.17069 D11 2.01579 0.00001 0.00000 0.00006 0.00006 2.01585 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00019 -0.00019 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01579 -0.00001 0.00000 -0.00006 -0.00006 -2.01585 D16 -1.13033 0.00002 0.00000 0.00023 0.00023 -1.13010 D17 -3.07272 0.00003 0.00000 0.00083 0.00083 -3.07189 D18 0.60044 0.00002 0.00000 0.00084 0.00084 0.60128 D19 1.63890 -0.00001 0.00000 -0.00162 -0.00162 1.63728 D20 -0.30349 0.00000 0.00000 -0.00102 -0.00102 -0.30451 D21 -2.91352 -0.00001 0.00000 -0.00101 -0.00101 -2.91453 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09632 0.00002 0.00000 0.00041 0.00041 2.09673 D24 -2.17125 0.00003 0.00000 0.00058 0.00058 -2.17066 D25 2.17125 -0.00003 0.00000 -0.00058 -0.00058 2.17066 D26 -2.01562 -0.00001 0.00000 -0.00017 -0.00017 -2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09632 -0.00002 0.00000 -0.00041 -0.00041 -2.09673 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00017 0.00017 2.01579 D31 1.13033 -0.00002 0.00000 -0.00023 -0.00023 1.13010 D32 -1.63890 0.00001 0.00000 0.00162 0.00162 -1.63728 D33 -0.60044 -0.00002 0.00000 -0.00084 -0.00084 -0.60128 D34 2.91352 0.00001 0.00000 0.00101 0.00101 2.91453 D35 3.07272 -0.00003 0.00000 -0.00083 -0.00083 3.07189 D36 0.30349 0.00000 0.00000 0.00102 0.00102 0.30451 D37 -1.13035 0.00002 0.00000 0.00023 0.00023 -1.13012 D38 0.60094 0.00001 0.00000 0.00035 0.00035 0.60130 D39 -3.07140 -0.00002 0.00000 -0.00048 -0.00048 -3.07188 D40 1.63891 -0.00001 0.00000 -0.00165 -0.00165 1.63726 D41 -2.91299 -0.00002 0.00000 -0.00152 -0.00152 -2.91451 D42 -0.30215 -0.00005 0.00000 -0.00236 -0.00236 -0.30451 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002239 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.681062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431952 1.980932 -0.834162 2 6 0 -0.311653 0.819323 -0.756728 3 6 0 0.219141 -0.348965 -0.245372 4 6 0 1.765374 -0.842475 -1.639555 5 6 0 1.696862 0.178266 -2.567734 6 6 0 1.978112 1.487444 -2.228280 7 1 0 0.008300 2.852908 -1.296225 8 1 0 -1.167194 0.733807 -1.404260 9 1 0 1.096576 0.011281 -3.445421 10 1 0 2.738220 1.680705 -1.494148 11 1 0 1.852480 2.264301 -2.959057 12 1 0 1.153953 2.186355 -0.065671 13 1 0 -0.366387 -1.249127 -0.259595 14 1 0 0.928008 -0.287555 0.559462 15 1 0 2.512284 -0.793208 -0.869023 16 1 0 1.477933 -1.837778 -1.922553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224640 2.802677 2.139658 0.000000 5 C 2.802655 2.779357 2.802677 1.381348 0.000000 6 C 2.139558 2.802655 3.224640 2.412546 1.381405 7 H 1.073930 2.128119 3.376497 4.106219 3.409059 8 H 2.106561 1.076365 2.106500 3.337661 3.140877 9 H 3.337653 3.140877 3.337661 2.106500 1.076365 10 H 2.417559 3.253843 3.467674 2.708138 2.119985 11 H 2.571649 3.409059 4.106219 3.376497 2.128119 12 H 1.074273 2.119985 2.708138 3.467674 3.253843 13 H 3.376500 2.128056 1.073936 2.571781 3.409098 14 H 2.708190 2.119976 1.074254 2.417601 3.253842 15 H 3.467686 3.253842 2.417601 1.074254 2.119976 16 H 4.106241 3.409098 2.571781 1.073936 2.128056 6 7 8 9 10 6 C 0.000000 7 H 2.571649 0.000000 8 H 3.337653 2.425705 0.000000 9 H 2.106561 3.725350 3.132576 0.000000 10 H 1.074273 2.977532 4.019571 3.047858 0.000000 11 H 1.073930 2.551953 3.725350 2.425705 1.808612 12 H 2.417559 1.808612 3.047858 4.019571 2.192289 13 H 4.106241 4.247550 2.425609 3.725369 4.443717 14 H 3.467686 3.761907 3.047829 4.019553 3.371681 15 H 2.708190 4.443714 4.019553 3.047829 2.561654 16 H 3.376500 4.955264 3.725369 2.425609 3.761858 11 12 13 14 15 11 H 0.000000 12 H 2.977532 0.000000 13 H 4.955264 3.761858 0.000000 14 H 4.443714 2.561654 1.808572 0.000000 15 H 3.761907 3.371681 2.977584 2.192301 0.000000 16 H 4.247550 4.443717 2.552147 2.977584 1.808572 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389679 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389679 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340284 2.123790 1.275977 8 1 0 -1.475689 -0.000032 1.566288 9 1 0 -1.475689 -0.000032 -1.566288 10 1 0 1.249721 1.280805 -1.096145 11 1 0 -0.340284 2.123790 -1.275977 12 1 0 1.249721 1.280805 1.096145 13 1 0 -0.340290 -2.123760 1.276074 14 1 0 1.249698 -1.280849 1.096151 15 1 0 1.249698 -1.280849 -1.096151 16 1 0 -0.340290 -2.123760 -1.276074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355526 3.7596478 2.3807475 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8497028978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974069 0.000000 0.000000 -0.226251 Ang= -26.15 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802392 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033371 0.000073689 0.000014233 2 6 -0.000020328 0.000001324 -0.000064345 3 6 -0.000016217 -0.000079710 0.000073822 4 6 0.000043671 -0.000098825 0.000019823 5 6 -0.000059252 0.000013748 -0.000029249 6 6 0.000036486 0.000072695 0.000011425 7 1 0.000000647 0.000007567 0.000000816 8 1 -0.000027065 0.000010378 0.000021952 9 1 0.000025337 -0.000006347 -0.000025296 10 1 -0.000006811 0.000005029 -0.000015489 11 1 0.000003262 0.000006733 -0.000001542 12 1 -0.000012607 0.000006879 -0.000010263 13 1 0.000005678 -0.000007149 -0.000002175 14 1 0.000000879 -0.000001603 -0.000001903 15 1 -0.000002366 -0.000000567 0.000001022 16 1 -0.000004683 -0.000003842 0.000007168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098825 RMS 0.000032375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104915 RMS 0.000022410 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 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20009 0.00583 0.01401 0.01487 0.01682 Eigenvalues --- 0.01985 0.03068 0.04075 0.05262 0.06109 Eigenvalues --- 0.06272 0.06371 0.06423 0.06597 0.07253 Eigenvalues --- 0.07516 0.07850 0.08201 0.08280 0.08682 Eigenvalues --- 0.09566 0.09774 0.10221 0.14967 0.14984 Eigenvalues --- 0.15907 0.19254 0.21492 0.34417 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34498 Eigenvalues --- 0.34540 0.34598 0.35493 0.38515 0.40339 Eigenvalues --- 0.40709 0.468211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60241 -0.57298 -0.17906 -0.17906 0.17588 R13 A1 A25 D5 D38 1 0.17588 0.11690 0.11690 -0.09766 0.09766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.17588 0.00001 -0.20009 2 R2 -0.58293 -0.57298 0.00000 0.00583 3 R3 0.00410 -0.00378 0.00000 0.01401 4 R4 0.00301 -0.00120 0.00004 0.01487 5 R5 -0.05318 -0.17906 0.00000 0.01682 6 R6 0.00000 0.02053 0.00000 0.01985 7 R7 0.58295 0.60241 0.00000 0.03068 8 R8 -0.00410 -0.00699 0.00000 0.04075 9 R9 -0.00301 -0.00267 0.00000 0.05262 10 R10 -0.05318 -0.17906 0.00000 0.06109 11 R11 -0.00301 -0.00267 0.00000 0.06272 12 R12 -0.00410 -0.00699 0.00000 0.06371 13 R13 0.05318 0.17588 0.00000 0.06423 14 R14 0.00000 0.02053 0.00000 0.06597 15 R15 0.00301 -0.00120 0.00000 0.07253 16 R16 0.00410 -0.00378 0.00003 0.07516 17 A1 0.10992 0.11690 0.00000 0.07850 18 A2 -0.04457 -0.04718 0.00001 0.08201 19 A3 -0.01459 -0.01686 0.00000 0.08280 20 A4 0.04305 -0.01451 0.00000 0.08682 21 A5 0.00041 0.05296 -0.00001 0.09566 22 A6 -0.02093 -0.01577 0.00001 0.09774 23 A7 0.00000 -0.02815 0.00002 0.10221 24 A8 -0.00676 0.00990 0.00000 0.14967 25 A9 0.00676 0.01136 -0.00001 0.14984 26 A10 -0.10993 -0.08215 0.00000 0.15907 27 A11 0.04457 0.05643 0.00000 0.19254 28 A12 0.01459 -0.01550 0.00001 0.21492 29 A13 -0.04305 0.04996 0.00000 0.34417 30 A14 -0.00039 -0.05734 0.00000 0.34436 31 A15 0.02093 0.00293 0.00000 0.34436 32 A16 -0.10993 -0.08215 -0.00001 0.34440 33 A17 -0.00039 -0.05734 0.00000 0.34441 34 A18 -0.04305 0.04996 0.00000 0.34441 35 A19 0.01459 -0.01550 -0.00001 0.34498 36 A20 0.04457 0.05643 -0.00001 0.34540 37 A21 0.02093 0.00293 0.00000 0.34598 38 A22 0.00000 -0.02815 0.00002 0.35493 39 A23 0.00676 0.01136 0.00000 0.38515 40 A24 -0.00676 0.00990 0.00004 0.40339 41 A25 0.10992 0.11690 0.00000 0.40709 42 A26 0.00041 0.05296 0.00020 0.46821 43 A27 0.04305 -0.01451 0.000001000.00000 44 A28 -0.01459 -0.01686 0.000001000.00000 45 A29 -0.04457 -0.04718 0.000001000.00000 46 A30 -0.02093 -0.01577 0.000001000.00000 47 D1 0.05549 0.02946 0.000001000.00000 48 D2 0.05411 0.04735 0.000001000.00000 49 D3 0.16514 0.07109 0.000001000.00000 50 D4 0.16376 0.08899 0.000001000.00000 51 D5 -0.00575 -0.09766 0.000001000.00000 52 D6 -0.00713 -0.07977 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00323 -0.01724 0.000001000.00000 55 D9 0.01297 -0.01142 0.000001000.00000 56 D10 -0.01297 0.01142 0.000001000.00000 57 D11 -0.01620 -0.00583 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00323 0.01724 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01620 0.00583 0.000001000.00000 62 D16 0.05547 0.07101 0.000001000.00000 63 D17 0.16512 0.03964 0.000001000.00000 64 D18 -0.00577 -0.05128 0.000001000.00000 65 D19 0.05410 0.05282 0.000001000.00000 66 D20 0.16375 0.02145 0.000001000.00000 67 D21 -0.00714 -0.06947 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00322 -0.04642 0.000001000.00000 70 D24 0.01298 -0.05049 0.000001000.00000 71 D25 -0.01298 0.05049 0.000001000.00000 72 D26 -0.01620 0.00407 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00322 0.04642 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 -0.00407 0.000001000.00000 77 D31 -0.05547 -0.07101 0.000001000.00000 78 D32 -0.05410 -0.05282 0.000001000.00000 79 D33 0.00577 0.05128 0.000001000.00000 80 D34 0.00714 0.06947 0.000001000.00000 81 D35 -0.16512 -0.03964 0.000001000.00000 82 D36 -0.16375 -0.02145 0.000001000.00000 83 D37 -0.05549 -0.02946 0.000001000.00000 84 D38 0.00575 0.09766 0.000001000.00000 85 D39 -0.16514 -0.07109 0.000001000.00000 86 D40 -0.05411 -0.04735 0.000001000.00000 87 D41 0.00713 0.07977 0.000001000.00000 88 D42 -0.16376 -0.08899 0.000001000.00000 RFO step: Lambda0=3.841987700D-10 Lambda=-1.93909226D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025644 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059 R2 4.04318 0.00001 0.00000 0.00065 0.00065 4.04383 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R5 2.61037 0.00010 0.00000 0.00015 0.00015 2.61052 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405 R7 4.04337 0.00003 0.00000 0.00070 0.00070 4.04406 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R10 2.61037 0.00010 0.00000 0.00015 0.00015 2.61052 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405 R15 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444 A2 2.08809 0.00000 0.00000 0.00003 0.00003 2.08811 A3 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436 A4 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401 A5 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378 A8 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988 A9 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990 A10 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440 A11 2.08806 0.00001 0.00000 0.00006 0.00006 2.08811 A12 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443 A13 1.76404 0.00000 0.00000 -0.00002 -0.00002 1.76403 A14 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509 A15 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A16 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440 A17 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509 A18 1.76404 0.00000 0.00000 -0.00002 -0.00002 1.76403 A19 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443 A20 2.08806 0.00001 0.00000 0.00006 0.00006 2.08811 A21 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A22 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378 A23 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990 A24 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988 A25 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444 A26 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519 A27 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401 A28 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436 A29 2.08809 0.00000 0.00000 0.00003 0.00003 2.08811 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13012 0.00000 0.00000 0.00004 0.00004 1.13016 D2 -1.63726 -0.00001 0.00000 -0.00068 -0.00068 -1.63794 D3 3.07188 0.00000 0.00000 0.00003 0.00003 3.07191 D4 0.30451 -0.00001 0.00000 -0.00070 -0.00070 0.30380 D5 -0.60130 0.00000 0.00000 0.00023 0.00023 -0.60106 D6 2.91451 -0.00001 0.00000 -0.00050 -0.00050 2.91402 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00000 0.00000 -0.00003 -0.00003 -2.09668 D9 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070 D10 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070 D11 2.01585 0.00000 0.00000 -0.00004 -0.00004 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01585 0.00000 0.00000 0.00004 0.00004 -2.01580 D16 -1.13010 0.00000 0.00000 -0.00004 -0.00004 -1.13014 D17 -3.07189 0.00000 0.00000 0.00000 0.00000 -3.07189 D18 0.60128 -0.00001 0.00000 -0.00031 -0.00031 0.60097 D19 1.63728 0.00002 0.00000 0.00068 0.00068 1.63796 D20 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379 D21 -2.91453 0.00001 0.00000 0.00042 0.00042 -2.91412 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09673 0.00000 0.00000 0.00000 0.00000 2.09673 D24 -2.17066 0.00000 0.00000 -0.00003 -0.00003 -2.17069 D25 2.17066 0.00000 0.00000 0.00003 0.00003 2.17069 D26 -2.01579 0.00000 0.00000 0.00002 0.00002 -2.01577 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09673 0.00000 0.00000 0.00000 0.00000 -2.09673 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 -0.00002 -0.00002 2.01577 D31 1.13010 0.00000 0.00000 0.00004 0.00004 1.13014 D32 -1.63728 -0.00002 0.00000 -0.00068 -0.00068 -1.63796 D33 -0.60128 0.00001 0.00000 0.00031 0.00031 -0.60097 D34 2.91453 -0.00001 0.00000 -0.00042 -0.00042 2.91412 D35 3.07189 0.00000 0.00000 0.00000 0.00000 3.07189 D36 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 D37 -1.13012 0.00000 0.00000 -0.00004 -0.00004 -1.13016 D38 0.60130 0.00000 0.00000 -0.00023 -0.00023 0.60106 D39 -3.07188 0.00000 0.00000 -0.00003 -0.00003 -3.07191 D40 1.63726 0.00001 0.00000 0.00068 0.00068 1.63794 D41 -2.91451 0.00001 0.00000 0.00050 0.00050 -2.91402 D42 -0.30451 0.00001 0.00000 0.00070 0.00070 -0.30380 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001156 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-9.676273D-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 = 0.0001 ! ! R2 R(1,6) 2.1396 3.362 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 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) 103.3899 61.0378 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6385 121.8701 112.9111 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8473 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0697 98.0318 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4063 111.956 112.9151 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6865 116.4778 106.66 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6747 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4482 118.9815 115.7272 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4472 115.7272 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3883 100.0 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6368 112.9111 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8525 113.0432 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0722 111.4155 98.0318 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.404 112.9151 111.956 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6837 106.66 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3883 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.404 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0722 111.4155 98.0318 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8525 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6368 112.9111 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6837 106.66 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6747 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4472 115.7272 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4482 118.9815 115.7272 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3899 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4063 111.956 112.9151 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0697 98.0318 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8473 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6385 121.8701 112.9111 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6865 116.4778 106.66 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7509 98.5416 118.5282 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.808 -80.6381 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0059 179.5641 -122.9796 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.447 0.3843 57.8169 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4517 -0.714 -1.7806 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9894 -179.8937 179.0159 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1292 -115.0588 -120.4015 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3713 122.0966 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3713 -122.0966 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4995 122.8447 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1292 115.0588 120.4015 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4995 -122.8447 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7501 -118.5282 -98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0063 122.9796 -179.5641 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4505 1.7806 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.809 60.6754 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4471 -57.8169 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9903 -179.0159 179.8937 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1337 120.4015 115.0588 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3699 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3699 119.5895 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4964 -120.009 -122.8447 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1337 -120.4015 -115.0588 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4964 120.009 122.8447 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7501 118.5282 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.809 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4505 -1.7806 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9903 179.0159 -179.8937 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0063 -122.9796 179.5641 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4471 57.8169 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7509 -98.5416 -118.5282 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4517 0.714 1.7806 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0059 -179.5641 122.9796 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.808 80.6381 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9894 179.8937 -179.0159 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.447 -0.3843 -57.8169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431952 1.980932 -0.834162 2 6 0 -0.311653 0.819323 -0.756728 3 6 0 0.219141 -0.348965 -0.245372 4 6 0 1.765374 -0.842475 -1.639555 5 6 0 1.696862 0.178266 -2.567734 6 6 0 1.978112 1.487444 -2.228280 7 1 0 0.008300 2.852908 -1.296225 8 1 0 -1.167194 0.733807 -1.404260 9 1 0 1.096576 0.011281 -3.445421 10 1 0 2.738220 1.680705 -1.494148 11 1 0 1.852480 2.264301 -2.959057 12 1 0 1.153953 2.186355 -0.065671 13 1 0 -0.366387 -1.249127 -0.259595 14 1 0 0.928008 -0.287555 0.559462 15 1 0 2.512284 -0.793208 -0.869023 16 1 0 1.477933 -1.837778 -1.922553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224640 2.802677 2.139658 0.000000 5 C 2.802655 2.779357 2.802677 1.381348 0.000000 6 C 2.139558 2.802655 3.224640 2.412546 1.381405 7 H 1.073930 2.128119 3.376497 4.106219 3.409059 8 H 2.106561 1.076365 2.106500 3.337661 3.140877 9 H 3.337653 3.140877 3.337661 2.106500 1.076365 10 H 2.417559 3.253843 3.467674 2.708138 2.119985 11 H 2.571649 3.409059 4.106219 3.376497 2.128119 12 H 1.074273 2.119985 2.708138 3.467674 3.253843 13 H 3.376500 2.128056 1.073936 2.571781 3.409098 14 H 2.708190 2.119976 1.074254 2.417601 3.253842 15 H 3.467686 3.253842 2.417601 1.074254 2.119976 16 H 4.106241 3.409098 2.571781 1.073936 2.128056 6 7 8 9 10 6 C 0.000000 7 H 2.571649 0.000000 8 H 3.337653 2.425705 0.000000 9 H 2.106561 3.725350 3.132576 0.000000 10 H 1.074273 2.977532 4.019571 3.047858 0.000000 11 H 1.073930 2.551953 3.725350 2.425705 1.808612 12 H 2.417559 1.808612 3.047858 4.019571 2.192289 13 H 4.106241 4.247550 2.425609 3.725369 4.443717 14 H 3.467686 3.761907 3.047829 4.019553 3.371681 15 H 2.708190 4.443714 4.019553 3.047829 2.561654 16 H 3.376500 4.955264 3.725369 2.425609 3.761858 11 12 13 14 15 11 H 0.000000 12 H 2.977532 0.000000 13 H 4.955264 3.761858 0.000000 14 H 4.443714 2.561654 1.808572 0.000000 15 H 3.761907 3.371681 2.977584 2.192301 0.000000 16 H 4.247550 4.443717 2.552147 2.977584 1.808572 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389679 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389679 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340284 2.123790 1.275977 8 1 0 -1.475689 -0.000032 1.566288 9 1 0 -1.475689 -0.000032 -1.566288 10 1 0 1.249721 1.280805 -1.096145 11 1 0 -0.340284 2.123790 -1.275977 12 1 0 1.249721 1.280805 1.096145 13 1 0 -0.340290 -2.123760 1.276074 14 1 0 1.249698 -1.280849 1.096151 15 1 0 1.249698 -1.280849 -1.096151 16 1 0 -0.340290 -2.123760 -1.276074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355526 3.7596478 2.3807475 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528 Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214 Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07042 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602 Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63487 Alpha virt. eigenvalues -- 2.69610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342340 0.439182 -0.105875 -0.020030 -0.033029 0.081206 2 C 0.439182 5.282087 0.439250 -0.033025 -0.086102 -0.033029 3 C -0.105875 0.439250 5.342328 0.081117 -0.033025 -0.020030 4 C -0.020030 -0.033025 0.081117 5.342328 0.439250 -0.105875 5 C -0.033029 -0.086102 -0.033025 0.439250 5.282087 0.439182 6 C 0.081206 -0.033029 -0.020030 -0.105875 0.439182 5.342340 7 H 0.392464 -0.044227 0.003250 0.000121 0.000417 -0.009512 8 H -0.043486 0.407769 -0.043492 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043492 0.407769 -0.043486 10 H -0.016295 -0.000074 0.000333 0.000907 -0.054313 0.395185 11 H -0.009512 0.000417 0.000121 0.003250 -0.044227 0.392464 12 H 0.395185 -0.054313 0.000907 0.000333 -0.000074 -0.016295 13 H 0.003250 -0.044234 0.392469 -0.009505 0.000417 0.000121 14 H 0.000906 -0.054309 0.395190 -0.016290 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016290 0.395190 -0.054309 0.000906 16 H 0.000121 0.000417 -0.009505 0.392469 -0.044234 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043486 0.000476 -0.016295 -0.009512 0.395185 2 C -0.044227 0.407769 -0.000292 -0.000074 0.000417 -0.054313 3 C 0.003250 -0.043492 0.000476 0.000333 0.000121 0.000907 4 C 0.000121 0.000476 -0.043492 0.000907 0.003250 0.000333 5 C 0.000417 -0.000292 0.407769 -0.054313 -0.044227 -0.000074 6 C -0.009512 0.000476 -0.043486 0.395185 0.392464 -0.016295 7 H 0.468330 -0.002371 -0.000007 0.000227 -0.000082 -0.023479 8 H -0.002371 0.469796 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469796 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477446 -0.023479 -0.001576 11 H -0.000082 -0.000007 -0.002371 -0.023479 0.468330 0.000227 12 H -0.023479 0.002375 -0.000006 -0.001576 0.000227 0.477446 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000906 0.000333 0.000121 2 C -0.044234 -0.054309 -0.000075 0.000417 3 C 0.392469 0.395190 -0.016290 -0.009505 4 C -0.009505 -0.016290 0.395190 0.392469 5 C 0.000417 -0.000075 -0.054309 -0.044234 6 C 0.000121 0.000333 0.000906 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002373 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468340 -0.023484 0.000227 -0.000082 14 H -0.023484 0.477439 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477439 -0.023484 16 H -0.000082 0.000227 -0.023484 0.468340 Mulliken charges: 1 1 C -0.427236 2 C -0.219441 3 C -0.427224 4 C -0.427224 5 C -0.219441 6 C -0.427236 7 H 0.214962 8 H 0.208731 9 H 0.208731 10 H 0.217626 11 H 0.214962 12 H 0.217626 13 H 0.214955 14 H 0.217626 15 H 0.217626 16 H 0.214955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005353 2 C -0.010710 3 C 0.005357 4 C 0.005357 5 C -0.010710 6 C 0.005353 Electronic spatial extent (au): = 587.6967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1429 YY= -35.7158 ZZ= -44.8265 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7522 YY= 3.1792 ZZ= -5.9314 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.4218 XXY= -0.0004 XXZ= 0.0000 XZZ= -2.2398 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1442 YYYY= -307.7334 ZZZZ= -435.0844 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9902 YYZZ= -116.4515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.288497028978D+02 E-N=-9.960458419151D+02 KE= 2.312148451992D+02 Symmetry A' KE= 1.154371074446D+02 Symmetry A" KE= 1.157777377547D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RHF|3-21G|C6H10|MKN112|14-Oct-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,0.4319516053,1.980931811,-0.8341618334|C,-0.3116528389,0.819322944 2,-0.7567283461|C,0.2191412707,-0.3489646918,-0.2453721224|C,1.7653740 182,-0.8424750686,-1.6395553399|C,1.6968615196,0.1782663636,-2.5677344 933|C,1.9781121157,1.4874444901,-2.2282799173|H,0.0082998295,2.8529075 515,-1.2962248765|H,-1.1671935984,0.7338072259,-1.4042604649|H,1.09657 59459,0.0112809681,-3.4454211582|H,2.7382201788,1.680705202,-1.4941481 889|H,1.8524798286,2.2643014909,-2.9590565614|H,1.1539530271,2.1863550 016,-0.0656706985|H,-0.366386601,-1.2491271418,-0.2595952868|H,0.92800 83924,-0.2875551218,0.5594622914|H,2.5122840548,-0.7932076378,-0.86902 28728|H,1.4779334387,-1.8377778991,-1.9225532414||Version=EM64W-G09Rev D.01|State=1-A'|HF=-231.6028024|RMSD=1.929e-009|RMSF=3.237e-005|Dipole =0.0427337,0.0074232,0.0447666|Quadrupole=-1.3229091,1.9987973,-0.6758 881,1.1029945,3.0331928,-1.0452424|PG=CS [X(C6H10)]||@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 12:47:52 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4319516053,1.980931811,-0.8341618334 C,0,-0.3116528389,0.8193229442,-0.7567283461 C,0,0.2191412707,-0.3489646918,-0.2453721224 C,0,1.7653740182,-0.8424750686,-1.6395553399 C,0,1.6968615196,0.1782663636,-2.5677344933 C,0,1.9781121157,1.4874444901,-2.2282799173 H,0,0.0082998295,2.8529075515,-1.2962248765 H,0,-1.1671935984,0.7338072259,-1.4042604649 H,0,1.0965759459,0.0112809681,-3.4454211582 H,0,2.7382201788,1.680705202,-1.4941481889 H,0,1.8524798286,2.2643014909,-2.9590565614 H,0,1.1539530271,2.1863550016,-0.0656706985 H,0,-0.366386601,-1.2491271418,-0.2595952868 H,0,0.9280083924,-0.2875551218,0.5594622914 H,0,2.5122840548,-0.7932076378,-0.8690228728 H,0,1.4779334387,-1.8377778991,-1.9225532414 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) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 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) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3899 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6385 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8473 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0697 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4063 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6747 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4482 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4472 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3883 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6368 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8525 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0722 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.404 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6837 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3883 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.404 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0722 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8525 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6368 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6837 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6747 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4472 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4482 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3899 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4063 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0697 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8473 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6385 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6865 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7509 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.808 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0059 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.447 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4517 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9894 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1292 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3713 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3713 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4995 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1292 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4995 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7501 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0063 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4505 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.809 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4471 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9903 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1337 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3699 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3699 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4964 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1337 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4964 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7501 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.809 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4505 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9903 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0063 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4471 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7509 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4517 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0059 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.808 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9894 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.447 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431952 1.980932 -0.834162 2 6 0 -0.311653 0.819323 -0.756728 3 6 0 0.219141 -0.348965 -0.245372 4 6 0 1.765374 -0.842475 -1.639555 5 6 0 1.696862 0.178266 -2.567734 6 6 0 1.978112 1.487444 -2.228280 7 1 0 0.008300 2.852908 -1.296225 8 1 0 -1.167194 0.733807 -1.404260 9 1 0 1.096576 0.011281 -3.445421 10 1 0 2.738220 1.680705 -1.494148 11 1 0 1.852480 2.264301 -2.959057 12 1 0 1.153953 2.186355 -0.065671 13 1 0 -0.366387 -1.249127 -0.259595 14 1 0 0.928008 -0.287555 0.559462 15 1 0 2.512284 -0.793208 -0.869023 16 1 0 1.477933 -1.837778 -1.922553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224640 2.802677 2.139658 0.000000 5 C 2.802655 2.779357 2.802677 1.381348 0.000000 6 C 2.139558 2.802655 3.224640 2.412546 1.381405 7 H 1.073930 2.128119 3.376497 4.106219 3.409059 8 H 2.106561 1.076365 2.106500 3.337661 3.140877 9 H 3.337653 3.140877 3.337661 2.106500 1.076365 10 H 2.417559 3.253843 3.467674 2.708138 2.119985 11 H 2.571649 3.409059 4.106219 3.376497 2.128119 12 H 1.074273 2.119985 2.708138 3.467674 3.253843 13 H 3.376500 2.128056 1.073936 2.571781 3.409098 14 H 2.708190 2.119976 1.074254 2.417601 3.253842 15 H 3.467686 3.253842 2.417601 1.074254 2.119976 16 H 4.106241 3.409098 2.571781 1.073936 2.128056 6 7 8 9 10 6 C 0.000000 7 H 2.571649 0.000000 8 H 3.337653 2.425705 0.000000 9 H 2.106561 3.725350 3.132576 0.000000 10 H 1.074273 2.977532 4.019571 3.047858 0.000000 11 H 1.073930 2.551953 3.725350 2.425705 1.808612 12 H 2.417559 1.808612 3.047858 4.019571 2.192289 13 H 4.106241 4.247550 2.425609 3.725369 4.443717 14 H 3.467686 3.761907 3.047829 4.019553 3.371681 15 H 2.708190 4.443714 4.019553 3.047829 2.561654 16 H 3.376500 4.955264 3.725369 2.425609 3.761858 11 12 13 14 15 11 H 0.000000 12 H 2.977532 0.000000 13 H 4.955264 3.761858 0.000000 14 H 4.443714 2.561654 1.808572 0.000000 15 H 3.761907 3.371681 2.977584 2.192301 0.000000 16 H 4.247550 4.443717 2.552147 2.977584 1.808572 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389679 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389679 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340284 2.123790 1.275977 8 1 0 -1.475689 -0.000032 1.566288 9 1 0 -1.475689 -0.000032 -1.566288 10 1 0 1.249721 1.280805 -1.096145 11 1 0 -0.340284 2.123790 -1.275977 12 1 0 1.249721 1.280805 1.096145 13 1 0 -0.340290 -2.123760 1.276074 14 1 0 1.249698 -1.280849 1.096151 15 1 0 1.249698 -1.280849 -1.096151 16 1 0 -0.340290 -2.123760 -1.276074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355526 3.7596478 2.3807475 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8497028978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2_angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802392 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+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= 8.20D-03 6.12D-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= 1.97D-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= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.60D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.87D-14 6.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.09D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-07 1.01D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.14D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.88D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.19D-13 8.09D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.20D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.76 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528 Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214 Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07042 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602 Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63487 Alpha virt. eigenvalues -- 2.69610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342340 0.439182 -0.105875 -0.020030 -0.033029 0.081206 2 C 0.439182 5.282087 0.439250 -0.033025 -0.086102 -0.033029 3 C -0.105875 0.439250 5.342328 0.081117 -0.033025 -0.020030 4 C -0.020030 -0.033025 0.081117 5.342328 0.439250 -0.105875 5 C -0.033029 -0.086102 -0.033025 0.439250 5.282087 0.439182 6 C 0.081206 -0.033029 -0.020030 -0.105875 0.439182 5.342340 7 H 0.392464 -0.044227 0.003250 0.000121 0.000417 -0.009512 8 H -0.043486 0.407769 -0.043492 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043492 0.407769 -0.043486 10 H -0.016295 -0.000074 0.000333 0.000907 -0.054313 0.395185 11 H -0.009512 0.000417 0.000121 0.003250 -0.044227 0.392464 12 H 0.395185 -0.054313 0.000907 0.000333 -0.000074 -0.016295 13 H 0.003250 -0.044234 0.392469 -0.009505 0.000417 0.000121 14 H 0.000906 -0.054309 0.395190 -0.016290 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016290 0.395190 -0.054309 0.000906 16 H 0.000121 0.000417 -0.009505 0.392469 -0.044234 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043486 0.000476 -0.016295 -0.009512 0.395185 2 C -0.044227 0.407769 -0.000292 -0.000074 0.000417 -0.054313 3 C 0.003250 -0.043492 0.000476 0.000333 0.000121 0.000907 4 C 0.000121 0.000476 -0.043492 0.000907 0.003250 0.000333 5 C 0.000417 -0.000292 0.407769 -0.054313 -0.044227 -0.000074 6 C -0.009512 0.000476 -0.043486 0.395185 0.392464 -0.016295 7 H 0.468330 -0.002371 -0.000007 0.000227 -0.000082 -0.023479 8 H -0.002371 0.469796 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469796 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477446 -0.023479 -0.001576 11 H -0.000082 -0.000007 -0.002371 -0.023479 0.468330 0.000227 12 H -0.023479 0.002375 -0.000006 -0.001576 0.000227 0.477446 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000906 0.000333 0.000121 2 C -0.044234 -0.054309 -0.000075 0.000417 3 C 0.392469 0.395190 -0.016290 -0.009505 4 C -0.009505 -0.016290 0.395190 0.392469 5 C 0.000417 -0.000075 -0.054309 -0.044234 6 C 0.000121 0.000333 0.000906 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002373 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468340 -0.023484 0.000227 -0.000082 14 H -0.023484 0.477439 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477439 -0.023484 16 H -0.000082 0.000227 -0.023484 0.468340 Mulliken charges: 1 1 C -0.427236 2 C -0.219441 3 C -0.427224 4 C -0.427224 5 C -0.219441 6 C -0.427236 7 H 0.214962 8 H 0.208731 9 H 0.208731 10 H 0.217626 11 H 0.214962 12 H 0.217626 13 H 0.214955 14 H 0.217626 15 H 0.217626 16 H 0.214955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005353 2 C -0.010710 3 C 0.005357 4 C 0.005357 5 C -0.010710 6 C 0.005353 APT charges: 1 1 C 0.064436 2 C -0.169022 3 C 0.064416 4 C 0.064416 5 C -0.169022 6 C 0.064436 7 H 0.004934 8 H 0.022908 9 H 0.022908 10 H 0.003686 11 H 0.004934 12 H 0.003686 13 H 0.004942 14 H 0.003699 15 H 0.003699 16 H 0.004942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073056 2 C -0.146113 3 C 0.073057 4 C 0.073057 5 C -0.146113 6 C 0.073056 Electronic spatial extent (au): = 587.6967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1429 YY= -35.7158 ZZ= -44.8265 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7522 YY= 3.1792 ZZ= -5.9314 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.4218 XXY= -0.0004 XXZ= 0.0000 XZZ= -2.2398 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1442 YYYY= -307.7334 ZZZZ= -435.0844 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9902 YYZZ= -116.4515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.288497028978D+02 E-N=-9.960458419263D+02 KE= 2.312148452019D+02 Symmetry A' KE= 1.154371074466D+02 Symmetry A" KE= 1.157777377552D+02 Exact polarizability: 50.337 -0.001 74.221 0.000 0.000 63.727 Approx polarizability: 47.601 -0.002 74.137 0.000 0.000 59.550 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9283 -8.0759 -6.3097 -4.0801 0.0005 0.0006 Low frequencies --- 0.0012 155.0909 382.2138 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3272223 1.1583754 6.2554686 Diagonal vibrational hyperpolarizability: -0.5014351 0.0207907 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.9283 155.0909 382.2138 Red. masses -- 8.4581 2.2248 5.3928 Frc consts -- 3.5157 0.0315 0.4642 IR Inten -- 1.6354 0.0000 0.0615 Raman Activ -- 26.9977 0.1930 41.9302 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2999 441.8354 459.2489 Red. masses -- 4.5465 2.1416 2.1547 Frc consts -- 0.4186 0.2463 0.2678 IR Inten -- 0.0000 12.2644 0.0031 Raman Activ -- 21.0649 18.1519 1.7842 Depolar (P) -- 0.7500 0.7500 0.1196 Depolar (U) -- 0.8571 0.8571 0.2136 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8098 494.2299 858.6139 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6241 IR Inten -- 2.7433 0.0405 0.1235 Raman Activ -- 0.6541 8.1829 5.1424 Depolar (P) -- 0.7500 0.2000 0.7296 Depolar (U) -- 0.8571 0.3334 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.02 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.02 -0.02 -0.09 0.05 0.01 0.03 0.00 4 6 0.03 0.09 0.02 -0.02 -0.09 -0.05 0.01 0.03 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.02 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.00 0.08 -0.21 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.00 0.08 0.21 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.13 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.6742 872.1523 886.1545 Red. masses -- 1.2601 1.4579 1.0882 Frc consts -- 0.5564 0.6534 0.5035 IR Inten -- 15.9290 71.9988 7.3981 Raman Activ -- 1.1354 6.2442 0.6253 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.18 13 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.18 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.18 16 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.3747 1085.3784 1105.9519 Red. masses -- 1.2297 1.0422 1.8268 Frc consts -- 0.6978 0.7234 1.3165 IR Inten -- 0.0000 0.0000 2.6600 Raman Activ -- 0.7815 3.8347 7.1524 Depolar (P) -- 0.7500 0.7500 0.0464 Depolar (U) -- 0.8571 0.8571 0.0886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.14 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.14 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.4365 1131.2985 1160.8725 Red. masses -- 1.0766 1.9121 1.2594 Frc consts -- 0.7949 1.4419 0.9999 IR Inten -- 0.2046 26.5293 0.1517 Raman Activ -- 0.0001 0.1152 19.2419 Depolar (P) -- 0.6467 0.7500 0.3211 Depolar (U) -- 0.7855 0.8571 0.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6702 1188.3596 1198.3561 Red. masses -- 1.2210 1.2191 1.2364 Frc consts -- 0.9724 1.0144 1.0461 IR Inten -- 31.4678 0.0000 0.0000 Raman Activ -- 2.9770 5.4296 6.9400 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2587 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 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.02 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.02 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.36 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.36 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.6859 1396.7369 1403.2460 Red. masses -- 1.2708 1.4482 2.0928 Frc consts -- 1.1120 1.6646 2.4280 IR Inten -- 20.3496 3.5346 2.1005 Raman Activ -- 3.2452 7.0540 2.6182 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 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.10 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 11 1 0.10 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 13 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.7905 1423.7274 1583.0939 Red. masses -- 1.8757 1.3463 1.3349 Frc consts -- 2.2214 1.6078 1.9712 IR Inten -- 0.1073 0.0000 10.4101 Raman Activ -- 9.9462 8.8162 0.0186 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.8106 1671.5158 1687.2036 Red. masses -- 1.1981 1.2693 1.3619 Frc consts -- 1.8066 2.0895 2.2842 IR Inten -- 0.0000 0.5779 4.2310 Raman Activ -- 9.3024 3.5437 17.0290 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 -0.04 -0.09 -0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.02 0.07 -0.01 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.01 -0.01 0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.01 -0.01 -0.02 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.02 0.07 0.01 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 -0.04 -0.09 0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 0.43 0.17 0.03 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.03 -0.16 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.03 -0.16 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 -0.08 0.46 -0.11 11 1 0.30 0.19 0.03 0.33 0.16 0.03 0.43 0.17 -0.03 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 -0.08 0.46 0.11 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.06 -0.06 -0.05 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.01 -0.01 -0.02 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.01 -0.01 0.02 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.06 -0.06 0.05 31 32 33 A' A" A" Frequencies -- 1687.2566 1747.8178 3302.0235 Red. masses -- 1.3602 2.8583 1.0706 Frc consts -- 2.2815 5.1445 6.8776 IR Inten -- 4.2914 0.0000 0.3193 Raman Activ -- 16.9263 22.1474 20.4701 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 -0.02 0.07 0.01 0.00 -0.22 0.00 0.04 0.00 -0.01 3 6 0.04 -0.09 0.01 -0.03 0.12 0.02 0.00 -0.02 0.00 4 6 0.04 -0.09 -0.01 0.03 -0.12 0.02 0.00 0.02 0.00 5 6 -0.02 0.07 -0.01 0.00 0.22 0.00 -0.04 0.00 -0.01 6 6 0.01 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 -0.06 -0.06 0.05 -0.20 0.00 -0.01 0.13 -0.23 -0.05 8 1 -0.03 -0.16 0.00 0.00 0.38 0.00 -0.53 0.00 0.09 9 1 -0.03 -0.16 0.00 0.00 -0.38 0.00 0.53 0.00 0.09 10 1 0.01 -0.01 -0.01 -0.08 0.30 -0.01 0.20 0.01 0.00 11 1 -0.06 -0.06 -0.05 0.20 0.00 -0.01 -0.13 0.23 -0.05 12 1 0.01 -0.01 0.01 0.08 -0.30 -0.01 -0.20 -0.01 0.00 13 1 -0.43 0.17 -0.03 0.20 0.00 0.01 0.12 0.21 -0.04 14 1 0.08 0.46 -0.11 -0.08 -0.30 0.01 -0.18 0.01 0.00 15 1 0.08 0.46 0.11 0.08 0.30 0.01 0.18 -0.01 0.00 16 1 -0.43 0.17 0.03 -0.20 0.00 0.01 -0.12 -0.21 -0.04 34 35 36 A" A' A" Frequencies -- 3302.7449 3307.3617 3308.8949 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8060 6.9702 6.9393 IR Inten -- 0.0038 27.4867 31.1371 Raman Activ -- 26.9229 77.4617 2.2715 Depolar (P) -- 0.7500 0.7027 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 0.10 -0.16 -0.03 8 1 0.02 0.00 0.00 0.64 0.00 -0.11 0.41 0.00 -0.07 9 1 -0.02 0.00 0.00 0.64 0.00 0.11 -0.41 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 -0.10 0.16 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.16 -0.26 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.16 0.26 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.4007 3324.5444 3379.7027 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8453 6.9317 7.5040 IR Inten -- 30.9001 1.1127 0.0000 Raman Activ -- 0.2707 361.9039 23.5478 Depolar (P) -- 0.7030 0.0787 0.7500 Depolar (U) -- 0.8256 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.34 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 0.00 0.30 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.34 0.07 12 1 -0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.03 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.03 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3383.8113 3396.7344 3403.5651 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5941 12.6109 40.1008 Raman Activ -- 36.0488 92.0549 97.8962 Depolar (P) -- 0.7500 0.7500 0.6021 Depolar (U) -- 0.8571 0.8571 0.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.90988 480.02933 758.05653 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18043 0.11426 Rotational constants (GHZ): 4.53555 3.75965 2.38075 1 imaginary frequencies ignored. Zero-point vibrational energy 398761.3 (Joules/Mol) 95.30625 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.14 549.92 568.75 635.70 660.76 (Kelvin) 661.56 711.09 1235.35 1245.51 1254.83 1274.98 1411.98 1561.62 1591.22 1610.62 1627.68 1670.23 1672.82 1709.78 1724.16 1753.41 2009.59 2018.96 2039.88 2048.42 2277.72 2301.77 2404.94 2427.51 2427.58 2514.72 4750.87 4751.91 4758.55 4760.76 4772.99 4783.27 4862.63 4868.54 4887.14 4896.96 Zero-point correction= 0.151880 (Hartree/Particle) Thermal correction to Energy= 0.157509 Thermal correction to Enthalpy= 0.158453 Thermal correction to Gibbs Free Energy= 0.123035 Sum of electronic and zero-point Energies= -231.450922 Sum of electronic and thermal Energies= -231.445294 Sum of electronic and thermal Enthalpies= -231.444349 Sum of electronic and thermal Free Energies= -231.479768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.558 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.061 15.596 8.941 Vibration 1 0.620 1.897 2.609 Vibration 2 0.752 1.508 1.030 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 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.255925D-56 -56.591887 -130.307635 Total V=0 0.185351D+14 13.267995 30.550686 Vib (Bot) 0.642825D-69 -69.191907 -159.320255 Vib (Bot) 1 0.130547D+01 0.115767 0.266562 Vib (Bot) 2 0.472315D+00 -0.325768 -0.750109 Vib (Bot) 3 0.452435D+00 -0.344444 -0.793112 Vib (Bot) 4 0.390685D+00 -0.408174 -0.939854 Vib (Bot) 5 0.370591D+00 -0.431105 -0.992655 Vib (Bot) 6 0.369968D+00 -0.431836 -0.994339 Vib (Bot) 7 0.334243D+00 -0.475938 -1.095887 Vib (V=0) 0.465558D+01 0.667974 1.538066 Vib (V=0) 1 0.189794D+01 0.278284 0.640772 Vib (V=0) 2 0.118781D+01 0.074747 0.172111 Vib (V=0) 3 0.117431D+01 0.069784 0.160683 Vib (V=0) 4 0.113453D+01 0.054818 0.126223 Vib (V=0) 5 0.112236D+01 0.050134 0.115438 Vib (V=0) 6 0.112199D+01 0.049990 0.115107 Vib (V=0) 7 0.110143D+01 0.041957 0.096610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136215D+06 5.134223 11.821986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033371 0.000073689 0.000014233 2 6 -0.000020328 0.000001323 -0.000064345 3 6 -0.000016219 -0.000079710 0.000073822 4 6 0.000043671 -0.000098825 0.000019822 5 6 -0.000059252 0.000013746 -0.000029249 6 6 0.000036485 0.000072695 0.000011425 7 1 0.000000647 0.000007567 0.000000816 8 1 -0.000027064 0.000010378 0.000021953 9 1 0.000025337 -0.000006347 -0.000025296 10 1 -0.000006811 0.000005029 -0.000015488 11 1 0.000003262 0.000006733 -0.000001542 12 1 -0.000012607 0.000006879 -0.000010262 13 1 0.000005678 -0.000007149 -0.000002175 14 1 0.000000879 -0.000001603 -0.000001903 15 1 -0.000002366 -0.000000567 0.000001022 16 1 -0.000004684 -0.000003841 0.000007168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098825 RMS 0.000032375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104914 RMS 0.000022410 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 --- -0.07800 0.00294 0.00917 0.01564 0.01655 Eigenvalues --- 0.01702 0.03081 0.03118 0.03763 0.03994 Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06446 Eigenvalues --- 0.06457 0.06622 0.06646 0.06916 0.07540 Eigenvalues --- 0.08524 0.08743 0.10160 0.13078 0.13196 Eigenvalues --- 0.14243 0.16308 0.22111 0.38582 0.38613 Eigenvalues --- 0.38965 0.39085 0.39271 0.39607 0.39767 Eigenvalues --- 0.39802 0.39881 0.40182 0.40265 0.48038 Eigenvalues --- 0.48525 0.57802 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55521 -0.55517 -0.14995 -0.14995 0.14991 R10 D6 D41 D34 D21 1 0.14991 0.11743 -0.11743 -0.11741 0.11741 Angle between quadratic step and forces= 69.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027713 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055 R2 4.04318 0.00001 0.00000 0.00080 0.00080 4.04398 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R5 2.61037 0.00010 0.00000 0.00018 0.00018 2.61055 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R7 4.04337 0.00003 0.00000 0.00061 0.00061 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61037 0.00010 0.00000 0.00018 0.00018 2.61055 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A2 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A3 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A4 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A5 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A8 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989 A9 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989 A10 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A11 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A12 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A13 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A14 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A15 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A16 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A17 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A18 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A19 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A20 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A21 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A22 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A23 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989 A24 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989 A25 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A26 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512 A27 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A28 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A29 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13012 0.00000 0.00000 0.00003 0.00003 1.13015 D2 -1.63726 -0.00001 0.00000 -0.00075 -0.00075 -1.63801 D3 3.07188 0.00000 0.00000 0.00006 0.00006 3.07194 D4 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 D5 -0.60130 0.00000 0.00000 0.00030 0.00030 -0.60100 D6 2.91451 -0.00001 0.00000 -0.00048 -0.00048 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669 D9 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070 D10 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070 D11 2.01585 0.00000 0.00000 -0.00005 -0.00005 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01585 0.00000 0.00000 0.00005 0.00005 -2.01580 D16 -1.13010 0.00000 0.00000 -0.00005 -0.00005 -1.13015 D17 -3.07189 0.00000 0.00000 -0.00005 -0.00005 -3.07194 D18 0.60128 -0.00001 0.00000 -0.00028 -0.00028 0.60100 D19 1.63728 0.00002 0.00000 0.00073 0.00073 1.63801 D20 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379 D21 -2.91453 0.00001 0.00000 0.00050 0.00050 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 D24 -2.17066 0.00000 0.00000 -0.00004 -0.00004 -2.17070 D25 2.17066 0.00000 0.00000 0.00004 0.00004 2.17070 D26 -2.01579 0.00000 0.00000 -0.00001 -0.00001 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 0.00001 0.00001 2.01580 D31 1.13010 0.00000 0.00000 0.00005 0.00005 1.13015 D32 -1.63728 -0.00002 0.00000 -0.00073 -0.00073 -1.63801 D33 -0.60128 0.00001 0.00000 0.00028 0.00028 -0.60100 D34 2.91453 -0.00001 0.00000 -0.00050 -0.00050 2.91404 D35 3.07189 0.00000 0.00000 0.00005 0.00005 3.07194 D36 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 D37 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13015 D38 0.60130 0.00000 0.00000 -0.00030 -0.00030 0.60100 D39 -3.07188 0.00000 0.00000 -0.00006 -0.00006 -3.07194 D40 1.63726 0.00001 0.00000 0.00075 0.00075 1.63801 D41 -2.91451 0.00001 0.00000 0.00048 0.00048 -2.91404 D42 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-9.837779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3899 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6385 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8473 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0697 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4063 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6747 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4482 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3883 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6368 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8525 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0722 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.404 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6837 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3883 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.404 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0722 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8525 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6368 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6837 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6747 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4472 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4482 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3899 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4063 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0697 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8473 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6385 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6865 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7509 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.808 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0059 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.447 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4517 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9894 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1292 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3713 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3713 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4995 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1292 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4995 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7501 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0063 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4505 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.809 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4471 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9903 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1337 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3699 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3699 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4964 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1337 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4964 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7501 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.809 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4505 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9903 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0063 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4471 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7509 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4517 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0059 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.808 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9894 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RHF|3-21G|C6H10|MKN112|14-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.4319516053,1.980931811,-0.8341618334|C,-0.3 116528389,0.8193229442,-0.7567283461|C,0.2191412707,-0.3489646918,-0.2 453721224|C,1.7653740182,-0.8424750686,-1.6395553399|C,1.6968615196,0. 1782663636,-2.5677344933|C,1.9781121157,1.4874444901,-2.2282799173|H,0 .0082998295,2.8529075515,-1.2962248765|H,-1.1671935984,0.7338072259,-1 .4042604649|H,1.0965759459,0.0112809681,-3.4454211582|H,2.7382201788,1 .680705202,-1.4941481889|H,1.8524798286,2.2643014909,-2.9590565614|H,1 .1539530271,2.1863550016,-0.0656706985|H,-0.366386601,-1.2491271418,-0 .2595952868|H,0.9280083924,-0.2875551218,0.5594622914|H,2.5122840548,- 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 12:48:00 2015.