Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13976. 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 13-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06991 0.14585 -0.24795 H 1.06588 0.1432 0.21418 H -0.09652 1.16268 -0.63231 C -1.05069 -0.27843 0.73225 H -1.79848 0.51827 0.85642 H -0.67378 -0.51548 1.73588 C -1.59064 -1.48063 0.00712 H -1.99193 -1.29167 -0.9906 C -0.09189 -0.91317 -1.30386 H -1.06219 -0.93965 -1.80386 C 0.83737 -1.80515 -1.649 C -1.59765 -2.72711 0.48095 H -1.20713 -2.96488 1.46878 H -1.9968 -3.55777 -0.09517 H 0.65799 -2.55261 -2.41736 H 1.81849 -1.81931 -1.17778 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59658 -2.93389 1.35839 H -1.12315 -3.09772 2.32476 H -2.11905 -3.78249 0.92465 C 1.35886 -1.81489 -1.22677 H 1.32303 -2.47924 -2.08619 H 2.287 -1.80656 -0.65814 C 0.32372 -1.04548 -0.888 H -0.58723 -1.08982 -1.48832 C -1.54169 -1.75177 0.7437 H -2.0307 -1.63635 -0.22569 C -0.83448 -0.53195 1.26768 C 0.28612 -0.10766 0.28747 H 1.25699 -0.09602 0.8001 H 0.09452 0.92191 -0.04813 H -1.54144 0.3025 1.38287 H -0.41575 -0.72936 2.26327 Iteration 1 RMS(Cart)= 0.10565160 RMS(Int)= 0.92253790 Iteration 2 RMS(Cart)= 0.06031023 RMS(Int)= 0.91294204 Iteration 3 RMS(Cart)= 0.05288682 RMS(Int)= 0.90784711 Iteration 4 RMS(Cart)= 0.04961656 RMS(Int)= 0.90579297 Iteration 5 RMS(Cart)= 0.04608415 RMS(Int)= 0.90625765 Iteration 6 RMS(Cart)= 0.04088663 RMS(Int)= 0.90882056 Iteration 7 RMS(Cart)= 0.03358357 RMS(Int)= 0.91269833 Iteration 8 RMS(Cart)= 0.02808790 RMS(Int)= 0.91460026 Iteration 9 RMS(Cart)= 0.02708030 RMS(Int)= 0.91580981 Iteration 10 RMS(Cart)= 0.02568988 RMS(Int)= 0.91696818 Iteration 11 RMS(Cart)= 0.00894009 RMS(Int)= 0.91777942 Iteration 12 RMS(Cart)= 0.00077679 RMS(Int)= 0.91810618 Iteration 13 RMS(Cart)= 0.00036569 RMS(Int)= 0.91823520 Iteration 14 RMS(Cart)= 0.00019896 RMS(Int)= 0.91828898 Iteration 15 RMS(Cart)= 0.00011770 RMS(Int)= 0.91831317 Iteration 16 RMS(Cart)= 0.00007262 RMS(Int)= 0.91832502 Iteration 17 RMS(Cart)= 0.00004559 RMS(Int)= 0.91833130 Iteration 18 RMS(Cart)= 0.00002883 RMS(Int)= 0.91833485 Iteration 19 RMS(Cart)= 0.00001828 RMS(Int)= 0.91833695 Iteration 20 RMS(Cart)= 0.00001161 RMS(Int)= 0.91833823 Iteration 21 RMS(Cart)= 0.00000737 RMS(Int)= 0.91833902 Iteration 22 RMS(Cart)= 0.00000468 RMS(Int)= 0.91833952 Iteration 23 RMS(Cart)= 0.00000298 RMS(Int)= 0.91833983 Iteration 24 RMS(Cart)= 0.00000189 RMS(Int)= 0.91834003 Iteration 25 RMS(Cart)= 0.00000120 RMS(Int)= 0.91834015 Iteration 26 RMS(Cart)= 0.00000076 RMS(Int)= 0.91834023 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.91834028 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.91834032 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.91834034 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91834035 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91834036 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91834036 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91834037 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91834037 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91834037 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0749 2.0659 -0.0089 -0.0089 2 2.0781 2.0660 -0.0122 -0.0122 1.0000 3 2.9254 5.2893 2.3950 2.3639 0.9870 4 2.8425 2.6875 -0.1613 -0.1550 0.9614 5 2.0781 2.0660 -0.0122 -0.0122 1.0000 6 2.0749 2.0659 -0.0089 -0.0089 7 2.8425 2.6875 -0.1613 -0.1550 0.9614 8 2.0633 2.0633 0.0000 0.0000 9 2.5200 2.6786 0.1613 0.1586 0.9835 10 2.0633 2.0633 0.0000 0.0000 11 2.5200 2.6786 0.1613 0.1586 0.9835 12 6.3569 4.6724 -1.7157 -1.6846 0.9818 13 2.0538 2.0660 0.0122 0.0122 1.0000 14 2.0570 2.0659 0.0089 0.0089 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.8615 1.8963 0.0857 0.0348 0.4057 18 1.9708 1.9973 -0.0537 0.0264 -0.4927 19 1.9729 2.0863 0.0752 0.1134 1.5083 20 1.9446 1.9834 -0.0297 0.0388 -1.3057 21 1.9707 2.0804 0.0781 0.1097 1.4035 22 1.7453 1.3695 -0.3872 -0.3758 0.9705 23 1.9446 1.9834 -0.0297 0.0388 -1.3057 24 1.9708 1.9973 -0.0537 0.0264 -0.4927 25 1.7453 1.3695 -0.3872 -0.3758 0.9705 26 1.8615 1.8963 0.0857 0.0348 0.4057 27 1.9707 2.0804 0.0781 0.1097 1.4035 28 1.9729 2.0863 0.0752 0.1134 1.5083 29 2.0198 2.0473 0.0284 0.0275 0.9677 30 2.1866 2.1872 0.0000 0.0006 31 2.0766 2.0486 -0.0284 -0.0280 0.9860 32 2.0198 2.0473 0.0284 0.0275 0.9677 33 2.1866 2.1872 0.0000 0.0006 34 2.0766 2.0486 -0.0284 -0.0280 0.9860 35 1.0645 1.4852 0.4277 0.4208 0.9838 36 2.1270 2.1164 -0.0996 -0.0106 0.1064 37 2.1232 2.0840 -0.0978 -0.0392 0.4008 38 1.7109 1.7109 0.0948 0.0000 0.0002 39 1.9550 1.8386 -0.0147 -0.1163 7.9114 40 2.0329 2.0253 -0.0857 -0.0076 0.0890 41 1.0645 1.4852 0.4277 0.4208 0.9838 42 2.1232 2.0840 -0.0978 -0.0392 0.4008 43 2.1270 2.1164 -0.0996 -0.0106 0.1064 44 1.9550 1.8386 -0.0147 -0.1163 7.9113 45 1.7109 1.7109 0.0948 0.0000 0.0002 46 2.0329 2.0253 -0.0857 -0.0076 0.0890 47 2.0946 2.1923 0.0522 0.0978 1.8718 48 0.0000 0.0000 0.0000 0.0000 49 -2.1013 -2.0486 0.0275 0.0527 1.9182 50 0.0000 0.0000 0.0000 0.0000 51 -2.0946 -2.1923 -0.0522 -0.0978 1.8718 52 2.0873 2.0422 -0.0248 -0.0451 1.8202 53 -2.0873 -2.0422 0.0248 0.0451 1.8202 54 2.1013 2.0486 -0.0275 -0.0527 1.9182 55 0.0000 0.0000 0.0000 0.0000 56 -3.1254 -3.0212 3.1326 0.1043 0.0333 57 0.0301 0.1244 -0.0088 0.0943 58 -1.0103 -0.6208 0.5018 0.3894 0.7761 59 2.1453 2.5247 -2.6396 0.3794 -0.1438 60 1.0579 1.3126 0.2610 0.2547 0.9757 61 -2.0698 -1.8250 0.2613 0.2447 0.9368 62 -1.0579 -1.3126 -0.2610 -0.2547 0.9757 63 2.0698 1.8250 -0.2613 -0.2447 0.9368 64 1.0103 0.6208 -0.5018 -0.3894 0.7761 65 -2.1453 -2.5247 2.6396 -0.3794 -0.1438 66 3.1254 3.0212 -3.1326 -0.1043 0.0333 67 -0.0301 -0.1244 0.0088 -0.0943 68 -1.7205 -1.8826 -0.1746 -0.1620 0.9279 69 0.0125 -0.0523 0.0237 -0.0648 -2.7391 70 -3.1340 2.7177 2.6245 5.8516 2.2296 71 1.4067 1.2551 -0.1744 -0.1516 0.8695 72 3.1398 3.0853 -3.1177 -0.0545 0.0175 73 -0.0068 -0.4279 -0.5169 -0.4212 0.8148 74 1.7205 1.8826 0.1746 0.1620 0.9279 75 3.1340 -2.7177 -2.6245 -5.8516 2.2296 76 -0.0125 0.0523 -0.0237 0.0648 -2.7391 77 -1.4067 -1.2551 0.1744 0.1516 0.8695 78 0.0068 0.4279 0.5169 0.4212 0.8148 79 -3.1398 -3.0853 3.1177 0.0545 0.0175 80 0.0000 0.0000 0.0000 0.0000 81 -2.0076 -2.0800 -0.0617 -0.0724 1.1744 82 2.1312 2.1105 -0.0081 -0.0206 83 -2.1312 -2.1105 0.0081 0.0206 84 2.1444 2.0926 -0.0536 -0.0518 0.9671 85 0.0000 0.0000 0.0000 0.0000 86 2.0076 2.0800 0.0617 0.0724 1.1744 87 0.0000 0.0000 0.0000 0.0000 88 -2.1444 -2.0926 0.0536 0.0518 0.9671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 2.799 1.5481 4.0829 estimate D2E/DX2 ! ! R4 R(1,9) 1.4222 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(4,5) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R6 R(4,6) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R7 R(4,7) 1.4222 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R9 R(7,12) 1.4175 1.3335 1.5042 estimate D2E/DX2 ! ! R10 R(9,10) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R11 R(9,11) 1.4175 1.3335 1.5042 estimate D2E/DX2 ! ! R12 R(11,12) 2.4725 3.3639 1.5481 estimate D2E/DX2 ! ! R13 R(11,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R14 R(11,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(12,13) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(12,14) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6487 106.6559 116.4788 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.4356 112.9207 106.7709 estimate D2E/DX2 ! ! A3 A(2,1,9) 119.5338 113.037 121.6515 estimate D2E/DX2 ! ! A4 A(3,1,4) 113.6382 111.4176 108.016 estimate D2E/DX2 ! ! A5 A(3,1,9) 119.1983 112.9144 121.8691 estimate D2E/DX2 ! ! A6 A(4,1,9) 78.4657 100.0 55.6245 estimate D2E/DX2 ! ! A7 A(1,4,5) 113.6382 111.4176 108.016 estimate D2E/DX2 ! ! A8 A(1,4,6) 114.4355 112.9207 106.7709 estimate D2E/DX2 ! ! A9 A(1,4,7) 78.4658 100.0 55.6245 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.6487 106.6559 116.4788 estimate D2E/DX2 ! ! A11 A(5,4,7) 119.1983 112.9144 121.8691 estimate D2E/DX2 ! ! A12 A(6,4,7) 119.5338 113.037 121.6515 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.3023 115.7285 118.981 estimate D2E/DX2 ! ! A14 A(4,7,12) 125.3199 125.2858 125.2858 estimate D2E/DX2 ! ! A15 A(8,7,12) 117.3775 118.981 115.7285 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.3023 115.7285 118.981 estimate D2E/DX2 ! ! A17 A(1,9,11) 125.3199 125.2858 125.2858 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.3775 118.981 115.7285 estimate D2E/DX2 ! ! A19 A(9,11,12) 85.0978 60.9892 110.0 estimate D2E/DX2 ! ! A20 A(9,11,15) 121.262 121.8691 110.4613 estimate D2E/DX2 ! ! A21 A(9,11,16) 119.4066 121.6515 110.4479 estimate D2E/DX2 ! ! A22 A(12,11,15) 98.0298 98.0288 108.887 estimate D2E/DX2 ! ! A23 A(12,11,16) 105.3456 112.0106 110.3257 estimate D2E/DX2 ! ! A24 A(15,11,16) 116.0417 116.4788 106.6559 estimate D2E/DX2 ! ! A25 A(7,12,11) 85.0978 60.9892 110.0 estimate D2E/DX2 ! ! A26 A(7,12,13) 119.4066 121.6515 110.4479 estimate D2E/DX2 ! ! A27 A(7,12,14) 121.262 121.8691 110.4613 estimate D2E/DX2 ! ! A28 A(11,12,13) 105.3456 112.0106 110.3257 estimate D2E/DX2 ! ! A29 A(11,12,14) 98.0298 98.0288 108.887 estimate D2E/DX2 ! ! A30 A(13,12,14) 116.0417 116.4788 106.6559 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 125.6098 120.0091 125.9936 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -117.3787 -120.3967 -117.25 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -125.6098 -120.0091 -125.9936 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 117.0115 119.5942 116.7564 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -117.0115 -119.5942 -116.7564 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 117.3787 120.3967 117.25 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -173.1015 -179.0749 179.8957 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 7.1268 1.7242 0.7187 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -35.5719 -57.8834 -0.387 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 144.6564 122.9157 -179.564 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 75.2059 60.6126 90.5267 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -104.5658 -118.5883 -88.6504 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -75.2059 -60.6126 -90.5267 estimate D2E/DX2 ! ! D17 D(1,4,7,12) 104.5658 118.5883 88.6504 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 35.5719 57.8835 0.387 estimate D2E/DX2 ! ! D19 D(5,4,7,12) -144.6564 -122.9156 179.564 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 173.1015 179.0749 -179.8957 estimate D2E/DX2 ! ! D21 D(6,4,7,12) -7.1268 -1.7242 -0.7187 estimate D2E/DX2 ! ! D22 D(4,7,12,11) -107.8624 -98.5799 -118.5883 estimate D2E/DX2 ! ! D23 D(4,7,12,13) -2.9967 0.7187 3.4316 estimate D2E/DX2 ! ! D24 D(4,7,12,14) 155.7101 -179.564 121.1814 estimate D2E/DX2 ! ! D25 D(8,7,12,11) 71.9091 80.5972 60.6126 estimate D2E/DX2 ! ! D26 D(8,7,12,13) 176.7748 179.8957 -177.3675 estimate D2E/DX2 ! ! D27 D(8,7,12,14) -24.5184 -0.387 -59.6177 estimate D2E/DX2 ! ! D28 D(1,9,11,12) 107.8624 98.5799 118.5883 estimate D2E/DX2 ! ! D29 D(1,9,11,15) -155.7101 179.564 -121.1814 estimate D2E/DX2 ! ! D30 D(1,9,11,16) 2.9968 -0.7187 -3.4315 estimate D2E/DX2 ! ! D31 D(10,9,11,12) -71.9091 -80.5972 -60.6126 estimate D2E/DX2 ! ! D32 D(10,9,11,15) 24.5184 0.387 59.6177 estimate D2E/DX2 ! ! D33 D(10,9,11,16) -176.7748 -179.8957 177.3675 estimate D2E/DX2 ! ! D34 D(9,11,12,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(9,11,12,13) -119.1756 -115.0265 -122.0923 estimate D2E/DX2 ! ! D36 D(9,11,12,14) 120.925 122.1059 121.1781 estimate D2E/DX2 ! ! D37 D(15,11,12,7) -120.925 -122.1059 -121.1781 estimate D2E/DX2 ! ! D38 D(15,11,12,13) 119.8994 122.8676 116.7295 estimate D2E/DX2 ! ! D39 D(15,11,12,14) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(16,11,12,7) 119.1756 115.0265 122.0924 estimate D2E/DX2 ! ! D41 D(16,11,12,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D42 D(16,11,12,14) -119.8994 -122.8676 -116.7295 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 0.482968 0.375613 -0.664082 2 1 0 1.490390 0.342922 -0.240760 3 1 0 0.323845 1.360055 -1.112201 4 6 0 -1.543107 -0.391508 1.108156 5 1 0 -2.336857 0.352649 1.215154 6 1 0 -1.190403 -0.672091 2.104169 7 6 0 -1.656601 -1.386663 0.098535 8 1 0 -2.119974 -1.092063 -0.845219 9 6 0 -0.042211 -0.775415 -1.313596 10 1 0 -1.001984 -0.668765 -1.823141 11 6 0 0.576595 -2.050166 -1.349246 12 6 0 -1.213158 -2.727810 0.216277 13 1 0 -0.696847 -3.044520 1.126379 14 1 0 -1.651649 -3.525586 -0.389144 15 1 0 0.359198 -2.764230 -2.148062 16 1 0 1.511754 -2.208290 -0.805517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093278 1.776174 0.000000 4 C 2.798979 3.400157 3.388726 0.000000 5 H 3.388726 4.094825 3.675701 1.093278 0.000000 6 H 3.400156 3.703456 4.094825 1.093237 1.776174 7 C 2.874884 3.606956 3.596179 1.422163 2.175957 8 H 2.993692 3.931828 3.472234 2.153887 2.525741 9 C 1.422163 2.179568 2.175957 2.874884 3.596179 10 H 2.153887 3.120796 2.525741 2.993692 3.472234 11 C 2.522424 2.791170 3.427780 3.644600 4.564851 12 C 3.644600 4.116727 4.564851 2.522424 3.427780 13 H 4.036709 4.257679 5.045129 2.784773 3.773363 14 H 4.455506 4.985958 5.319292 3.475073 4.252527 15 H 3.475073 3.817301 4.252527 4.455506 5.319292 16 H 2.784773 2.613061 3.773363 4.036709 5.045129 6 7 8 9 10 6 H 0.000000 7 C 2.179568 0.000000 8 H 3.120796 1.091868 0.000000 9 C 3.606956 2.230245 2.153309 0.000000 10 H 3.931828 2.153309 1.544478 1.091868 0.000000 11 C 4.116727 2.742895 2.905767 1.417455 2.150524 12 C 2.791170 1.417455 2.150524 2.742895 2.905767 13 H 2.613061 2.173955 3.118425 3.395712 3.799603 14 H 3.817301 2.193820 2.519795 3.317882 3.261876 15 H 4.985958 3.317882 3.261876 2.193820 2.519795 16 H 4.257679 3.395712 3.799603 2.173955 3.118425 11 12 13 14 15 11 C 0.000000 12 C 2.472505 0.000000 13 H 2.956199 1.093237 0.000000 14 H 2.839671 1.093278 1.854692 0.000000 15 H 1.093278 2.839671 3.451920 2.777941 0.000000 16 H 1.093237 2.956199 3.051134 3.451920 1.854692 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 0.196242 -1.260686 1.399490 2 1 0 1.191411 -1.277609 1.851729 3 1 0 -0.400682 -2.064911 1.837851 4 6 0 0.196242 -1.260686 -1.399490 5 1 0 -0.400682 -2.064911 -1.837851 6 1 0 1.191411 -1.277609 -1.851729 7 6 0 -0.423429 -0.012611 -1.115123 8 1 0 -1.459828 -0.034627 -0.772239 9 6 0 -0.423429 -0.012611 1.115123 10 1 0 -1.459828 -0.034627 0.772239 11 6 0 0.196242 1.256450 1.236252 12 6 0 0.196242 1.256450 -1.236252 13 1 0 1.248909 1.314378 -1.525567 14 1 0 -0.394141 2.163853 -1.388971 15 1 0 -0.394141 2.163853 1.388971 16 1 0 1.248909 1.314378 1.525567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2854344 3.2792063 2.1245568 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 220.3833753576 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= 6.37D-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) = -231.478009447 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0042 ********************************************************************** 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 -- -11.19015 -11.18928 -11.18184 -11.18053 -11.16938 Alpha occ. eigenvalues -- -11.16882 -1.08138 -1.02521 -0.91559 -0.88413 Alpha occ. eigenvalues -- -0.79176 -0.72366 -0.65293 -0.61584 -0.59584 Alpha occ. eigenvalues -- -0.57247 -0.53715 -0.51850 -0.51348 -0.46807 Alpha occ. eigenvalues -- -0.46351 -0.28663 -0.25029 Alpha virt. eigenvalues -- 0.07358 0.13335 0.24847 0.28944 0.29044 Alpha virt. eigenvalues -- 0.32492 0.33723 0.34396 0.34672 0.35614 Alpha virt. eigenvalues -- 0.36260 0.38947 0.46558 0.50624 0.55337 Alpha virt. eigenvalues -- 0.56754 0.61284 0.84026 0.86520 0.94889 Alpha virt. eigenvalues -- 0.98251 0.98513 1.00478 1.01162 1.02683 Alpha virt. eigenvalues -- 1.04254 1.09398 1.11109 1.13667 1.21166 Alpha virt. eigenvalues -- 1.21678 1.25462 1.25787 1.29390 1.30727 Alpha virt. eigenvalues -- 1.34635 1.34902 1.35818 1.36401 1.37513 Alpha virt. eigenvalues -- 1.42447 1.43590 1.54147 1.58382 1.61402 Alpha virt. eigenvalues -- 1.77838 1.83862 1.98085 2.00495 2.26509 Alpha virt. eigenvalues -- 2.85271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220964 0.389332 0.384443 0.034586 0.000051 0.000022 2 H 0.389332 0.500762 -0.035208 0.000022 0.000002 -0.000040 3 H 0.384443 -0.035208 0.493700 0.000051 -0.000018 0.000002 4 C 0.034586 0.000022 0.000051 5.220964 0.384443 0.389332 5 H 0.000051 0.000002 -0.000018 0.384443 0.493700 -0.035208 6 H 0.000022 -0.000040 0.000002 0.389332 -0.035208 0.500762 7 C -0.023933 0.000486 0.000178 0.486058 -0.046510 -0.051638 8 H 0.000747 -0.000029 0.000034 -0.039069 -0.002216 0.002132 9 C 0.486058 -0.051638 -0.046510 -0.023933 0.000178 0.000486 10 H -0.039069 0.002132 -0.002216 0.000747 0.000034 -0.000029 11 C -0.076400 -0.000225 0.002395 -0.003079 -0.000015 0.000061 12 C -0.003079 0.000061 -0.000015 -0.076400 0.002395 -0.000225 13 H 0.000058 -0.000005 0.000000 0.000705 -0.000003 0.001620 14 H -0.000003 0.000000 0.000000 0.001579 -0.000053 0.000021 15 H 0.001579 0.000021 -0.000053 -0.000003 0.000000 0.000000 16 H 0.000705 0.001620 -0.000003 0.000058 0.000000 -0.000005 7 8 9 10 11 12 1 C -0.023933 0.000747 0.486058 -0.039069 -0.076400 -0.003079 2 H 0.000486 -0.000029 -0.051638 0.002132 -0.000225 0.000061 3 H 0.000178 0.000034 -0.046510 -0.002216 0.002395 -0.000015 4 C 0.486058 -0.039069 -0.023933 0.000747 -0.003079 -0.076400 5 H -0.046510 -0.002216 0.000178 0.000034 -0.000015 0.002395 6 H -0.051638 0.002132 0.000486 -0.000029 0.000061 -0.000225 7 C 5.517987 0.403584 -0.253557 -0.017566 -0.031846 0.407354 8 H 0.403584 0.476483 -0.017566 -0.005954 0.000338 -0.047141 9 C -0.253557 -0.017566 5.517987 0.403584 0.407354 -0.031846 10 H -0.017566 -0.005954 0.403584 0.476483 -0.047141 0.000338 11 C -0.031846 0.000338 0.407354 -0.047141 5.287363 0.078410 12 C 0.407354 -0.047141 -0.031846 0.000338 0.078410 5.287363 13 H -0.049648 0.001895 0.000590 -0.000016 -0.002043 0.390122 14 H -0.045573 -0.000761 0.000404 0.000031 -0.001759 0.387239 15 H 0.000404 0.000031 -0.045573 -0.000761 0.387239 -0.001759 16 H 0.000590 -0.000016 -0.049648 0.001895 0.390122 -0.002043 13 14 15 16 1 C 0.000058 -0.000003 0.001579 0.000705 2 H -0.000005 0.000000 0.000021 0.001620 3 H 0.000000 0.000000 -0.000053 -0.000003 4 C 0.000705 0.001579 -0.000003 0.000058 5 H -0.000003 -0.000053 0.000000 0.000000 6 H 0.001620 0.000021 0.000000 -0.000005 7 C -0.049648 -0.045573 0.000404 0.000590 8 H 0.001895 -0.000761 0.000031 -0.000016 9 C 0.000590 0.000404 -0.045573 -0.049648 10 H -0.000016 0.000031 -0.000761 0.001895 11 C -0.002043 -0.001759 0.387239 0.390122 12 C 0.390122 0.387239 -0.001759 -0.002043 13 H 0.460005 -0.021489 -0.000009 -0.000035 14 H -0.021489 0.458859 0.000002 -0.000009 15 H -0.000009 0.000002 0.458859 -0.021489 16 H -0.000035 -0.000009 -0.021489 0.460005 Mulliken charges: 1 1 C -0.376060 2 H 0.192706 3 H 0.203222 4 C -0.376060 5 H 0.203222 6 H 0.192706 7 C -0.296370 8 H 0.227511 9 C -0.296370 10 H 0.227511 11 C -0.390774 12 C -0.390774 13 H 0.218254 14 H 0.221512 15 H 0.221512 16 H 0.218254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019868 4 C 0.019868 7 C -0.068860 9 C -0.068860 11 C 0.048992 12 C 0.048992 Electronic spatial extent (au): = 645.5789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3794 Y= 0.9671 Z= 0.0000 Tot= 1.0388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8785 YY= -37.5976 ZZ= -41.4554 XY= 0.3355 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7653 YY= 1.0462 ZZ= -2.8115 XY= 0.3355 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3194 YYY= 6.1012 ZZZ= 0.0000 XYY= -3.0303 XXY= 1.1141 XXZ= 0.0000 XZZ= 5.7062 YZZ= -3.2265 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6486 YYYY= -338.2401 ZZZZ= -484.5302 XXXY= 1.0764 XXXZ= 0.0000 YYYX= -1.5409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.6286 XXZZ= -86.2532 YYZZ= -113.7242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2302 N-N= 2.203833753576D+02 E-N=-9.782782201363D+02 KE= 2.305083277634D+02 Symmetry A' KE= 1.150506122935D+02 Symmetry A" KE= 1.154577154699D+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 0.007747854 -0.040902074 -0.049018191 2 1 -0.014440412 -0.009172996 0.005112569 3 1 -0.021432325 -0.009235666 0.017157462 4 6 -0.029075391 -0.054844258 -0.016808357 5 1 0.020419840 0.006610591 -0.019451241 6 1 0.009018618 -0.000290831 -0.015407390 7 6 -0.052572961 -0.001341254 0.082707984 8 1 -0.015176266 -0.012779132 0.031781153 9 6 0.078868320 0.048425641 -0.032265635 10 1 0.034930774 0.006192623 -0.012048211 11 6 -0.021187621 0.009988126 0.022073968 12 6 0.017287239 0.024555652 -0.011580557 13 1 -0.007185418 0.005116000 -0.011783320 14 1 0.008795170 0.014614044 0.002955917 15 1 -0.003510757 0.009954718 0.013720092 16 1 -0.012486666 0.003108818 -0.007146242 ------------------------------------------------------------------- Cartesian Forces: Max 0.082707984 RMS 0.027276260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079070281 RMS 0.020530843 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 --- 0.00669 0.01757 0.01827 0.01827 0.03179 Eigenvalues --- 0.03236 0.03244 0.03931 0.04277 0.04588 Eigenvalues --- 0.04608 0.05423 0.05584 0.05983 0.07400 Eigenvalues --- 0.07484 0.07897 0.08062 0.08175 0.08590 Eigenvalues --- 0.08599 0.10233 0.10334 0.12346 0.15997 Eigenvalues --- 0.16000 0.17414 0.21885 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38560 0.40653 Eigenvalues --- 0.41711 0.427061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D41 D38 D42 D39 D2 1 0.23368 0.23229 0.23229 0.23089 0.22026 D35 D40 D5 D1 D36 1 0.21229 0.21229 0.21143 0.21143 0.21090 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00259 -0.00259 0.03555 0.04277 2 R2 -0.00352 -0.00352 0.00000 0.01757 3 R3 0.69617 0.69617 0.00000 0.01827 4 R4 -0.04720 -0.04720 0.01456 0.01827 5 R5 -0.00352 -0.00352 -0.00722 0.03179 6 R6 -0.00259 -0.00259 0.00000 0.03236 7 R7 -0.04720 -0.04720 0.04156 0.03244 8 R8 0.00000 0.00000 0.00000 0.03931 9 R9 0.04692 0.04692 0.00000 0.00669 10 R10 0.00000 0.00000 -0.00764 0.04588 11 R11 0.04692 0.04692 0.00000 0.04608 12 R12 -0.49939 -0.49939 0.00000 0.05423 13 R13 0.00352 0.00352 -0.00416 0.05584 14 R14 0.00259 0.00259 0.00029 0.05983 15 R15 0.00259 0.00259 0.00316 0.07400 16 R16 0.00352 0.00352 0.00000 0.07484 17 A1 0.02685 0.02685 0.00172 0.07897 18 A2 -0.01067 -0.01067 0.00000 0.08062 19 A3 0.03086 0.03086 0.00374 0.08175 20 A4 -0.01026 -0.01026 0.00330 0.08590 21 A5 0.03064 0.03064 0.00000 0.08599 22 A6 -0.10929 -0.10929 0.00000 0.10233 23 A7 -0.01026 -0.01026 -0.04023 0.10334 24 A8 -0.01067 -0.01067 0.00000 0.12346 25 A9 -0.10929 -0.10929 0.00165 0.15997 26 A10 0.02685 0.02685 0.00000 0.16000 27 A11 0.03064 0.03064 0.00000 0.17414 28 A12 0.03086 0.03086 0.02639 0.21885 29 A13 0.00841 0.00841 0.00205 0.34435 30 A14 -0.00045 -0.00045 0.00000 0.34437 31 A15 -0.00796 -0.00796 -0.01405 0.34437 32 A16 0.00841 0.00841 0.00000 0.34437 33 A17 -0.00045 -0.00045 -0.00161 0.34441 34 A18 -0.00796 -0.00796 0.00000 0.34441 35 A19 0.12119 0.12119 -0.01285 0.34441 36 A20 -0.01664 -0.01664 0.00000 0.34441 37 A21 -0.01536 -0.01536 -0.00880 0.34598 38 A22 0.02540 0.02540 -0.01491 0.34598 39 A23 -0.01272 -0.01272 0.00000 0.38560 40 A24 -0.01673 -0.01673 0.00000 0.40653 41 A25 0.12119 0.12119 -0.04501 0.41711 42 A26 -0.01536 -0.01536 -0.04290 0.42706 43 A27 -0.01664 -0.01664 0.000001000.00000 44 A28 -0.01272 -0.01272 0.000001000.00000 45 A29 0.02540 0.02540 0.000001000.00000 46 A30 -0.01673 -0.01673 0.000001000.00000 47 D1 0.01935 0.01935 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01054 0.01054 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01935 -0.01935 0.000001000.00000 52 D6 -0.00882 -0.00882 0.000001000.00000 53 D7 0.00882 0.00882 0.000001000.00000 54 D8 -0.01054 -0.01054 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00062 0.00062 0.000001000.00000 57 D11 0.00057 0.00057 0.000001000.00000 58 D12 0.13928 0.13928 0.000001000.00000 59 D13 0.13923 0.13923 0.000001000.00000 60 D14 0.07048 0.07048 0.000001000.00000 61 D15 0.07042 0.07042 0.000001000.00000 62 D16 -0.07048 -0.07048 0.000001000.00000 63 D17 -0.07042 -0.07042 0.000001000.00000 64 D18 -0.13928 -0.13928 0.000001000.00000 65 D19 -0.13923 -0.13923 0.000001000.00000 66 D20 -0.00062 -0.00062 0.000001000.00000 67 D21 -0.00057 -0.00057 0.000001000.00000 68 D22 -0.04468 -0.04468 0.000001000.00000 69 D23 0.00768 0.00768 0.000001000.00000 70 D24 -0.14757 -0.14757 0.000001000.00000 71 D25 -0.04459 -0.04459 0.000001000.00000 72 D26 0.00777 0.00777 0.000001000.00000 73 D27 -0.14748 -0.14748 0.000001000.00000 74 D28 0.04468 0.04468 0.000001000.00000 75 D29 0.14757 0.14757 0.000001000.00000 76 D30 -0.00768 -0.00768 0.000001000.00000 77 D31 0.04459 0.04459 0.000001000.00000 78 D32 0.14748 0.14748 0.000001000.00000 79 D33 -0.00777 -0.00777 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.01564 -0.01564 0.000001000.00000 82 D36 -0.00350 -0.00350 0.000001000.00000 83 D37 0.00350 0.00350 0.000001000.00000 84 D38 -0.01214 -0.01214 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01564 0.01564 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01214 0.01214 0.000001000.00000 RFO step: Lambda0=6.286987375D-02 Lambda=-4.91559902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.181 Iteration 1 RMS(Cart)= 0.03956064 RMS(Int)= 0.00064935 Iteration 2 RMS(Cart)= 0.00100655 RMS(Int)= 0.00014057 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014057 ClnCor: largest displacement from symmetrization is 4.95D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01105 0.00000 -0.00170 -0.00170 2.06422 R2 2.06600 -0.01223 0.00000 -0.00166 -0.00166 2.06433 R3 5.28930 0.04233 0.00000 -0.19878 -0.19881 5.09050 R4 2.68750 -0.07907 0.00000 0.00014 0.00014 2.68764 R5 2.06600 -0.01223 0.00000 -0.00166 -0.00166 2.06433 R6 2.06592 -0.01105 0.00000 -0.00170 -0.00170 2.06422 R7 2.68750 -0.07907 0.00000 0.00014 0.00014 2.68764 R8 2.06333 -0.02448 0.00000 -0.00562 -0.00562 2.05771 R9 2.67860 -0.03979 0.00000 -0.02290 -0.02290 2.65570 R10 2.06333 -0.02448 0.00000 -0.00562 -0.00562 2.05771 R11 2.67860 -0.03979 0.00000 -0.02290 -0.02290 2.65570 R12 4.67236 0.02465 0.00000 0.20243 0.20245 4.87481 R13 2.06599 -0.01583 0.00000 -0.00481 -0.00481 2.06119 R14 2.06592 -0.01469 0.00000 -0.00424 -0.00424 2.06168 R15 2.06592 -0.01469 0.00000 -0.00424 -0.00424 2.06168 R16 2.06599 -0.01583 0.00000 -0.00481 -0.00481 2.06119 A1 1.89628 0.01436 0.00000 -0.00296 -0.00326 1.89302 A2 1.99728 -0.02829 0.00000 -0.01294 -0.01284 1.98444 A3 2.08626 -0.00590 0.00000 -0.01334 -0.01343 2.07283 A4 1.98336 -0.00014 0.00000 0.00081 0.00093 1.98429 A5 2.08040 -0.00208 0.00000 -0.01046 -0.01095 2.06945 A6 1.36949 0.01690 0.00000 0.05139 0.05135 1.42084 A7 1.98336 -0.00014 0.00000 0.00081 0.00093 1.98429 A8 1.99728 -0.02829 0.00000 -0.01294 -0.01284 1.98444 A9 1.36949 0.01690 0.00000 0.05139 0.05135 1.42084 A10 1.89628 0.01436 0.00000 -0.00296 -0.00326 1.89302 A11 2.08040 -0.00208 0.00000 -0.01046 -0.01095 2.06945 A12 2.08626 -0.00590 0.00000 -0.01334 -0.01343 2.07283 A13 2.04731 -0.01332 0.00000 -0.00616 -0.00618 2.04113 A14 2.18724 0.02376 0.00000 0.00554 0.00553 2.19278 A15 2.04862 -0.01049 0.00000 0.00058 0.00055 2.04917 A16 2.04731 -0.01332 0.00000 -0.00616 -0.00618 2.04113 A17 2.18724 0.02376 0.00000 0.00554 0.00553 2.19278 A18 2.04862 -0.01049 0.00000 0.00058 0.00055 2.04917 A19 1.48524 0.02463 0.00000 -0.02521 -0.02525 1.45998 A20 2.11642 -0.00326 0.00000 0.00377 0.00340 2.11982 A21 2.08404 -0.00299 0.00000 0.00378 0.00342 2.08745 A22 1.71094 0.00361 0.00000 -0.00782 -0.00776 1.70318 A23 1.83863 -0.02424 0.00000 -0.00803 -0.00798 1.83065 A24 2.02531 0.00440 0.00000 0.00722 0.00700 2.03231 A25 1.48524 0.02463 0.00000 -0.02521 -0.02525 1.45998 A26 2.08404 -0.00299 0.00000 0.00378 0.00342 2.08745 A27 2.11642 -0.00326 0.00000 0.00377 0.00340 2.11982 A28 1.83863 -0.02424 0.00000 -0.00803 -0.00798 1.83065 A29 1.71094 0.00361 0.00000 -0.00782 -0.00776 1.70318 A30 2.02531 0.00440 0.00000 0.00722 0.00700 2.03231 D1 2.19231 -0.00450 0.00000 -0.01462 -0.01466 2.17765 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.04864 -0.00022 0.00000 -0.00614 -0.00598 -2.05462 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.19231 0.00450 0.00000 0.01462 0.01466 -2.17765 D6 2.04223 0.00428 0.00000 0.00848 0.00868 2.05092 D7 -2.04223 -0.00428 0.00000 -0.00848 -0.00868 -2.05092 D8 2.04864 0.00022 0.00000 0.00614 0.00598 2.05462 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.02119 -0.00264 0.00000 0.00557 0.00545 -3.01574 D11 0.12439 0.01198 0.00000 0.01791 0.01778 0.14216 D12 -0.62085 0.01234 0.00000 -0.03437 -0.03422 -0.65506 D13 2.52473 0.02696 0.00000 -0.02203 -0.02189 2.50284 D14 1.31259 0.02098 0.00000 -0.00664 -0.00659 1.30600 D15 -1.82502 0.03560 0.00000 0.00570 0.00574 -1.81928 D16 -1.31259 -0.02098 0.00000 0.00664 0.00659 -1.30600 D17 1.82502 -0.03560 0.00000 -0.00570 -0.00574 1.81928 D18 0.62085 -0.01234 0.00000 0.03437 0.03422 0.65506 D19 -2.52473 -0.02696 0.00000 0.02203 0.02189 -2.50284 D20 3.02119 0.00264 0.00000 -0.00557 -0.00545 3.01574 D21 -0.12439 -0.01198 0.00000 -0.01791 -0.01778 -0.14216 D22 -1.88255 0.03285 0.00000 0.04385 0.04384 -1.83872 D23 -0.05230 0.01860 0.00000 0.02072 0.02069 -0.03161 D24 2.71765 0.01376 0.00000 0.06822 0.06828 2.78593 D25 1.25505 0.01821 0.00000 0.03148 0.03144 1.28649 D26 3.08530 0.00396 0.00000 0.00836 0.00830 3.09360 D27 -0.42793 -0.00088 0.00000 0.05586 0.05589 -0.37204 D28 1.88255 -0.03285 0.00000 -0.04385 -0.04384 1.83872 D29 -2.71765 -0.01376 0.00000 -0.06822 -0.06828 -2.78593 D30 0.05230 -0.01860 0.00000 -0.02072 -0.02069 0.03161 D31 -1.25505 -0.01821 0.00000 -0.03148 -0.03144 -1.28649 D32 0.42793 0.00088 0.00000 -0.05586 -0.05589 0.37204 D33 -3.08530 -0.00396 0.00000 -0.00836 -0.00830 -3.09360 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.08001 -0.00212 0.00000 0.00323 0.00318 -2.07682 D36 2.11054 -0.00056 0.00000 0.00108 0.00114 2.11168 D37 -2.11054 0.00056 0.00000 -0.00108 -0.00114 -2.11168 D38 2.09264 -0.00156 0.00000 0.00215 0.00204 2.09468 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.08001 0.00212 0.00000 -0.00323 -0.00318 2.07682 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.09264 0.00156 0.00000 -0.00215 -0.00204 -2.09468 Item Value Threshold Converged? Maximum Force 0.079070 0.000450 NO RMS Force 0.020531 0.000300 NO Maximum Displacement 0.098382 0.001800 NO RMS Displacement 0.039721 0.001200 NO Predicted change in Energy=-3.762136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446713 0.362113 -0.628296 2 1 0 1.447219 0.332053 -0.190929 3 1 0 0.292229 1.348732 -1.071075 4 6 0 -1.503209 -0.376175 1.077330 5 1 0 -2.293150 0.369843 1.190394 6 1 0 -1.138342 -0.646904 2.070700 7 6 0 -1.670386 -1.402059 0.106568 8 1 0 -2.147871 -1.121268 -0.830905 9 6 0 -0.028078 -0.780241 -1.329984 10 1 0 -0.975937 -0.677545 -1.856013 11 6 0 0.610854 -2.030670 -1.386241 12 6 0 -1.256448 -2.737676 0.247115 13 1 0 -0.733781 -3.047389 1.153299 14 1 0 -1.686466 -3.533940 -0.361775 15 1 0 0.389272 -2.748015 -2.177453 16 1 0 1.539341 -2.186729 -0.835034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092340 0.000000 3 H 1.092399 1.772652 0.000000 4 C 2.693775 3.288631 3.288548 0.000000 5 H 3.288548 3.987461 3.571646 1.092399 0.000000 6 H 3.288631 3.571897 3.987461 1.092340 1.772652 7 C 2.852094 3.579821 3.578485 1.422239 2.168445 8 H 2.995553 3.930189 3.480326 2.147583 2.515983 9 C 1.422239 2.170518 2.168445 2.852094 3.578485 10 H 2.147583 3.108614 2.515983 2.995553 3.480326 11 C 2.515320 2.776822 3.408989 3.643597 4.564511 12 C 3.643597 4.113993 4.564511 2.515320 3.408989 13 H 4.023972 4.240795 5.032535 2.780858 3.756392 14 H 4.449800 4.979466 5.315903 3.475066 4.244623 15 H 3.475066 3.814755 4.244623 4.449800 5.315903 16 H 2.780858 2.601466 3.756392 4.023972 5.032535 6 7 8 9 10 6 H 0.000000 7 C 2.170518 0.000000 8 H 3.108614 1.088894 0.000000 9 C 3.579821 2.268814 2.204292 0.000000 10 H 3.930189 2.204292 1.619001 1.088894 0.000000 11 C 4.113993 2.797801 2.957360 1.405337 2.137648 12 C 2.776822 1.405337 2.137648 2.797801 2.957360 13 H 2.601466 2.163327 3.105907 3.435792 3.838066 14 H 3.814755 2.182778 2.500793 3.357163 3.300999 15 H 4.979466 3.357163 3.300999 2.182778 2.500793 16 H 4.240795 3.435792 3.838066 2.163327 3.105907 11 12 13 14 15 11 C 0.000000 12 C 2.579637 0.000000 13 H 3.048118 1.090995 0.000000 14 H 2.930364 1.090733 1.854666 0.000000 15 H 1.090733 2.930364 3.527716 2.867587 0.000000 16 H 1.090995 3.048118 3.140268 3.527716 1.854666 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 -0.380933 -1.221053 1.346888 2 1 0 0.504481 -1.686321 1.785949 3 1 0 -1.268169 -1.683097 1.785823 4 6 0 -0.380933 -1.221053 -1.346888 5 1 0 -1.268169 -1.683097 -1.785823 6 1 0 0.504481 -1.686321 -1.785949 7 6 0 -0.380933 0.185224 -1.134407 8 1 0 -1.317762 0.635201 -0.809501 9 6 0 -0.380933 0.185224 1.134407 10 1 0 -1.317762 0.635201 0.809501 11 6 0 0.726142 1.036813 1.289819 12 6 0 0.726142 1.036813 -1.289819 13 1 0 1.693513 0.617426 -1.570134 14 1 0 0.602285 2.110885 -1.433793 15 1 0 0.602285 2.110885 1.433793 16 1 0 1.693513 0.617426 1.570134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2902950 3.2659720 2.1204205 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 220.3017548241 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= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973814 0.000000 0.000000 0.227348 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) = -231.487625428 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0040 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 0.004788789 -0.028387937 -0.028089432 2 1 -0.014032821 -0.008669297 0.005501630 3 1 -0.020291241 -0.009245043 0.015008038 4 6 -0.014714308 -0.035772288 -0.011029787 5 1 0.018398552 0.005403862 -0.018834492 6 1 0.009155852 0.000110504 -0.014781842 7 6 -0.042902783 -0.026141785 0.064613785 8 1 -0.012526158 -0.010280364 0.026227321 9 6 0.071658751 0.017234024 -0.035594871 10 1 0.028721255 0.005336919 -0.009852397 11 6 -0.014962568 0.029779107 0.009884815 12 6 -0.002037261 0.034672946 -0.001421141 13 1 -0.005713825 0.004000656 -0.010839603 14 1 0.010725697 0.013007548 0.000716911 15 1 -0.005018311 0.007046480 0.014488426 16 1 -0.011249618 0.001904669 -0.005997364 ------------------------------------------------------------------- Cartesian Forces: Max 0.071658751 RMS 0.022315302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054255078 RMS 0.017595685 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 --- -0.09362 0.00659 0.01772 0.01827 0.01952 Eigenvalues --- 0.03183 0.03218 0.03967 0.04181 0.04850 Eigenvalues --- 0.04895 0.05334 0.05429 0.05960 0.07430 Eigenvalues --- 0.07441 0.07859 0.08046 0.08144 0.08521 Eigenvalues --- 0.08572 0.10262 0.10741 0.12288 0.15992 Eigenvalues --- 0.15998 0.17427 0.22024 0.34424 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.34609 0.37875 0.38552 Eigenvalues --- 0.40698 0.425781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D32 D27 D29 1 0.70300 -0.49881 0.14262 -0.14262 0.14228 D24 D19 D13 D18 D12 1 -0.14228 -0.13587 0.13587 -0.13540 0.13540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00282 -0.00282 0.00980 -0.09362 2 R2 -0.00379 -0.00379 0.00000 0.00659 3 R3 0.70300 0.70300 0.00000 0.01772 4 R4 -0.04838 -0.04838 0.00000 0.01827 5 R5 -0.00379 -0.00379 0.00355 0.01952 6 R6 -0.00282 -0.00282 0.00103 0.03183 7 R7 -0.04838 -0.04838 0.00000 0.03218 8 R8 -0.00047 -0.00047 0.00000 0.03967 9 R9 0.04664 0.04664 0.03493 0.04181 10 R10 -0.00047 -0.00047 -0.00678 0.04850 11 R11 0.04664 0.04664 0.00000 0.04895 12 R12 -0.49881 -0.49881 0.00000 0.05334 13 R13 0.00324 0.00324 -0.00405 0.05429 14 R14 0.00233 0.00233 0.00200 0.05960 15 R15 0.00233 0.00233 0.00000 0.07430 16 R16 0.00324 0.00324 0.00509 0.07441 17 A1 0.02459 0.02459 0.00113 0.07859 18 A2 -0.00827 -0.00827 0.00000 0.08046 19 A3 0.03165 0.03165 0.00894 0.08144 20 A4 -0.00700 -0.00700 -0.00308 0.08521 21 A5 0.03241 0.03241 0.00000 0.08572 22 A6 -0.10837 -0.10837 0.00000 0.10262 23 A7 -0.00700 -0.00700 -0.03742 0.10741 24 A8 -0.00827 -0.00827 0.00000 0.12288 25 A9 -0.10837 -0.10837 0.00111 0.15992 26 A10 0.02459 0.02459 0.00000 0.15998 27 A11 0.03241 0.03241 0.00000 0.17427 28 A12 0.03165 0.03165 0.02199 0.22024 29 A13 0.00786 0.00786 -0.01290 0.34424 30 A14 0.00051 0.00051 -0.00102 0.34435 31 A15 -0.00838 -0.00838 0.00000 0.34437 32 A16 0.00786 0.00786 0.00000 0.34437 33 A17 0.00051 0.00051 -0.00164 0.34440 34 A18 -0.00838 -0.00838 0.00000 0.34441 35 A19 0.12325 0.12325 0.00000 0.34441 36 A20 -0.01355 -0.01355 -0.00527 0.34442 37 A21 -0.01286 -0.01286 0.00000 0.34598 38 A22 0.02103 0.02103 -0.01749 0.34609 39 A23 -0.01879 -0.01879 0.00366 0.37875 40 A24 -0.01357 -0.01357 0.00000 0.38552 41 A25 0.12325 0.12325 0.00000 0.40698 42 A26 -0.01286 -0.01286 -0.05448 0.42578 43 A27 -0.01355 -0.01355 0.000001000.00000 44 A28 -0.01879 -0.01879 0.000001000.00000 45 A29 0.02103 0.02103 0.000001000.00000 46 A30 -0.01357 -0.01357 0.000001000.00000 47 D1 0.02106 0.02106 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01101 0.01101 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.02106 -0.02106 0.000001000.00000 52 D6 -0.01005 -0.01005 0.000001000.00000 53 D7 0.01005 0.01005 0.000001000.00000 54 D8 -0.01101 -0.01101 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00726 0.00726 0.000001000.00000 57 D11 0.00773 0.00773 0.000001000.00000 58 D12 0.13540 0.13540 0.000001000.00000 59 D13 0.13587 0.13587 0.000001000.00000 60 D14 0.07232 0.07232 0.000001000.00000 61 D15 0.07279 0.07279 0.000001000.00000 62 D16 -0.07232 -0.07232 0.000001000.00000 63 D17 -0.07279 -0.07279 0.000001000.00000 64 D18 -0.13540 -0.13540 0.000001000.00000 65 D19 -0.13587 -0.13587 0.000001000.00000 66 D20 -0.00726 -0.00726 0.000001000.00000 67 D21 -0.00773 -0.00773 0.000001000.00000 68 D22 -0.04233 -0.04233 0.000001000.00000 69 D23 0.00450 0.00450 0.000001000.00000 70 D24 -0.14228 -0.14228 0.000001000.00000 71 D25 -0.04266 -0.04266 0.000001000.00000 72 D26 0.00416 0.00416 0.000001000.00000 73 D27 -0.14262 -0.14262 0.000001000.00000 74 D28 0.04233 0.04233 0.000001000.00000 75 D29 0.14228 0.14228 0.000001000.00000 76 D30 -0.00450 -0.00450 0.000001000.00000 77 D31 0.04266 0.04266 0.000001000.00000 78 D32 0.14262 0.14262 0.000001000.00000 79 D33 -0.00416 -0.00416 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.01617 -0.01617 0.000001000.00000 82 D36 -0.00382 -0.00382 0.000001000.00000 83 D37 0.00382 0.00382 0.000001000.00000 84 D38 -0.01235 -0.01235 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01617 0.01617 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01235 0.01235 0.000001000.00000 RFO step: Lambda0=1.015176967D-03 Lambda=-3.68641971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.07074177 RMS(Int)= 0.00258947 Iteration 2 RMS(Cart)= 0.00365129 RMS(Int)= 0.00054590 Iteration 3 RMS(Cart)= 0.00000902 RMS(Int)= 0.00054587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054587 ClnCor: largest displacement from symmetrization is 4.51D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 -0.01041 0.00000 -0.01078 -0.01078 2.05344 R2 2.06433 -0.01156 0.00000 -0.01191 -0.01191 2.05243 R3 5.09050 0.02319 0.00000 0.02985 0.02966 5.12016 R4 2.68764 -0.05426 0.00000 -0.02802 -0.02800 2.65964 R5 2.06433 -0.01156 0.00000 -0.01191 -0.01191 2.05243 R6 2.06422 -0.01041 0.00000 -0.01078 -0.01078 2.05344 R7 2.68764 -0.05426 0.00000 -0.02802 -0.02800 2.65964 R8 2.05771 -0.01974 0.00000 -0.01853 -0.01853 2.03918 R9 2.65570 -0.05288 0.00000 -0.06440 -0.06441 2.59129 R10 2.05771 -0.01974 0.00000 -0.01853 -0.01853 2.03918 R11 2.65570 -0.05288 0.00000 -0.06440 -0.06441 2.59129 R12 4.87481 0.03153 0.00000 0.21198 0.21217 5.08698 R13 2.06119 -0.01412 0.00000 -0.01513 -0.01513 2.04606 R14 2.06168 -0.01288 0.00000 -0.01350 -0.01350 2.04818 R15 2.06168 -0.01288 0.00000 -0.01350 -0.01350 2.04818 R16 2.06119 -0.01412 0.00000 -0.01513 -0.01513 2.04606 A1 1.89302 0.01387 0.00000 0.03034 0.02864 1.92166 A2 1.98444 -0.02546 0.00000 -0.06608 -0.06649 1.91795 A3 2.07283 -0.00527 0.00000 -0.01400 -0.01229 2.06054 A4 1.98429 -0.00279 0.00000 -0.02737 -0.02819 1.95610 A5 2.06945 -0.00251 0.00000 -0.00311 -0.00250 2.06695 A6 1.42084 0.01777 0.00000 0.07313 0.07320 1.49404 A7 1.98429 -0.00279 0.00000 -0.02737 -0.02819 1.95610 A8 1.98444 -0.02546 0.00000 -0.06608 -0.06649 1.91795 A9 1.42084 0.01777 0.00000 0.07313 0.07320 1.49404 A10 1.89302 0.01387 0.00000 0.03034 0.02864 1.92166 A11 2.06945 -0.00251 0.00000 -0.00311 -0.00250 2.06695 A12 2.07283 -0.00527 0.00000 -0.01400 -0.01229 2.06054 A13 2.04113 -0.00903 0.00000 -0.00594 -0.00637 2.03476 A14 2.19278 0.01737 0.00000 0.01137 0.01099 2.20377 A15 2.04917 -0.00852 0.00000 -0.00615 -0.00656 2.04261 A16 2.04113 -0.00903 0.00000 -0.00594 -0.00637 2.03476 A17 2.19278 0.01737 0.00000 0.01137 0.01099 2.20377 A18 2.04917 -0.00852 0.00000 -0.00615 -0.00656 2.04261 A19 1.45998 0.01717 0.00000 0.03802 0.03845 1.49843 A20 2.11982 -0.00203 0.00000 -0.00385 -0.00412 2.11570 A21 2.08745 -0.00150 0.00000 0.00140 0.00191 2.08937 A22 1.70318 0.00351 0.00000 0.00109 0.00107 1.70425 A23 1.83065 -0.02093 0.00000 -0.04691 -0.04726 1.78338 A24 2.03231 0.00334 0.00000 0.00450 0.00422 2.03654 A25 1.45998 0.01717 0.00000 0.03802 0.03845 1.49843 A26 2.08745 -0.00150 0.00000 0.00140 0.00191 2.08937 A27 2.11982 -0.00203 0.00000 -0.00385 -0.00412 2.11570 A28 1.83065 -0.02093 0.00000 -0.04691 -0.04726 1.78338 A29 1.70318 0.00351 0.00000 0.00109 0.00107 1.70425 A30 2.03231 0.00334 0.00000 0.00450 0.00422 2.03654 D1 2.17765 -0.00461 0.00000 -0.03662 -0.03502 2.14262 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05462 -0.00012 0.00000 -0.01118 -0.00988 -2.06450 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.17765 0.00461 0.00000 0.03662 0.03502 -2.14262 D6 2.05092 0.00449 0.00000 0.02543 0.02514 2.07606 D7 -2.05092 -0.00449 0.00000 -0.02543 -0.02514 -2.07606 D8 2.05462 0.00012 0.00000 0.01118 0.00988 2.06450 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.01574 -0.00379 0.00000 0.00928 0.00910 -3.00665 D11 0.14216 0.00989 0.00000 0.06405 0.06391 0.20607 D12 -0.65506 0.01016 0.00000 0.03967 0.03967 -0.61540 D13 2.50284 0.02384 0.00000 0.09445 0.09447 2.59732 D14 1.30600 0.01619 0.00000 0.04679 0.04678 1.35278 D15 -1.81928 0.02987 0.00000 0.10156 0.10159 -1.71769 D16 -1.30600 -0.01619 0.00000 -0.04679 -0.04678 -1.35278 D17 1.81928 -0.02987 0.00000 -0.10156 -0.10159 1.71769 D18 0.65506 -0.01016 0.00000 -0.03967 -0.03967 0.61540 D19 -2.50284 -0.02384 0.00000 -0.09445 -0.09447 -2.59732 D20 3.01574 0.00379 0.00000 -0.00928 -0.00910 3.00665 D21 -0.14216 -0.00989 0.00000 -0.06405 -0.06391 -0.20607 D22 -1.83872 0.03043 0.00000 0.11871 0.11883 -1.71989 D23 -0.03161 0.01589 0.00000 0.08598 0.08612 0.05451 D24 2.78593 0.01582 0.00000 0.09423 0.09427 2.88021 D25 1.28649 0.01669 0.00000 0.06371 0.06380 1.35030 D26 3.09360 0.00215 0.00000 0.03098 0.03110 3.12469 D27 -0.37204 0.00208 0.00000 0.03923 0.03925 -0.33279 D28 1.83872 -0.03043 0.00000 -0.11871 -0.11883 1.71989 D29 -2.78593 -0.01582 0.00000 -0.09423 -0.09427 -2.88021 D30 0.03161 -0.01589 0.00000 -0.08598 -0.08612 -0.05451 D31 -1.28649 -0.01669 0.00000 -0.06371 -0.06380 -1.35030 D32 0.37204 -0.00208 0.00000 -0.03923 -0.03925 0.33279 D33 -3.09360 -0.00215 0.00000 -0.03098 -0.03110 -3.12469 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.07682 -0.00218 0.00000 -0.00972 -0.00920 -2.08603 D36 2.11168 -0.00070 0.00000 -0.00058 -0.00031 2.11137 D37 -2.11168 0.00070 0.00000 0.00058 0.00031 -2.11137 D38 2.09468 -0.00148 0.00000 -0.00914 -0.00889 2.08579 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07682 0.00218 0.00000 0.00972 0.00920 2.08603 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.09468 0.00148 0.00000 0.00914 0.00889 -2.08579 Item Value Threshold Converged? Maximum Force 0.054255 0.000450 NO RMS Force 0.017596 0.000300 NO Maximum Displacement 0.281970 0.001800 NO RMS Displacement 0.071718 0.001200 NO Predicted change in Energy=-5.152847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450667 0.348846 -0.641914 2 1 0 1.414873 0.304134 -0.142833 3 1 0 0.284985 1.343472 -1.045491 4 6 0 -1.510618 -0.393745 1.073651 5 1 0 -2.267264 0.377128 1.186999 6 1 0 -1.081626 -0.641102 2.040891 7 6 0 -1.754667 -1.444315 0.169452 8 1 0 -2.297083 -1.192211 -0.728692 9 6 0 0.050374 -0.760882 -1.409444 10 1 0 -0.846939 -0.643151 -1.997155 11 6 0 0.645198 -1.996352 -1.420786 12 6 0 -1.303377 -2.734130 0.283661 13 1 0 -0.739858 -3.030410 1.160816 14 1 0 -1.724814 -3.531307 -0.315675 15 1 0 0.432324 -2.714562 -2.202555 16 1 0 1.539786 -2.167280 -0.833222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086634 0.000000 3 H 1.086097 1.780916 0.000000 4 C 2.709473 3.244282 3.276106 0.000000 5 H 3.276106 3.915599 3.525876 1.086097 0.000000 6 H 3.244282 3.448859 3.915599 1.086634 1.780916 7 C 2.955882 3.633260 3.661697 1.407420 2.148444 8 H 3.151590 4.044861 3.632785 2.122385 2.476608 9 C 1.407420 2.144859 2.148444 2.955882 3.661697 10 H 2.122385 3.074353 2.476608 3.151590 3.632785 11 C 2.478797 2.741860 3.380093 3.665802 4.573443 12 C 3.665802 4.099004 4.573443 2.478797 3.380093 13 H 4.010804 4.178702 5.004891 2.748394 3.734296 14 H 4.460351 4.959648 5.323100 3.438081 4.222339 15 H 3.438081 3.784227 4.222339 4.460351 5.323100 16 H 2.748394 2.569071 3.734296 4.010804 5.004891 6 7 8 9 10 6 H 0.000000 7 C 2.144859 0.000000 8 H 3.074353 1.079090 0.000000 9 C 3.633260 2.493625 2.481939 0.000000 10 H 4.044861 2.481939 2.003343 1.079090 0.000000 11 C 4.099004 2.931374 3.127723 1.371251 2.095191 12 C 2.741860 1.371251 2.095191 2.931374 3.127723 13 H 2.569071 2.127989 3.061725 3.518729 3.960208 14 H 3.784227 2.142843 2.443245 3.467402 3.455356 15 H 4.959648 3.467402 3.455356 2.142843 2.443245 16 H 4.178702 3.518729 3.960208 2.127989 3.061725 11 12 13 14 15 11 C 0.000000 12 C 2.691914 0.000000 13 H 3.106819 1.083852 0.000000 14 H 3.032212 1.082729 1.844196 0.000000 15 H 1.082729 3.032212 3.575756 2.980039 0.000000 16 H 1.083852 3.106819 3.149279 3.575756 1.844196 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 -0.377681 -1.206790 1.354736 2 1 0 0.522109 -1.691020 1.724430 3 1 0 -1.258388 -1.693958 1.762938 4 6 0 -0.377681 -1.206790 -1.354736 5 1 0 -1.258388 -1.693958 -1.762938 6 1 0 0.522109 -1.691020 -1.724430 7 6 0 -0.377681 0.196486 -1.246812 8 1 0 -1.319853 0.661946 -1.001672 9 6 0 -0.377681 0.196486 1.246812 10 1 0 -1.319853 0.661946 1.001672 11 6 0 0.716016 1.017662 1.345957 12 6 0 0.716016 1.017662 -1.345957 13 1 0 1.687012 0.593863 -1.574639 14 1 0 0.605193 2.085026 -1.490019 15 1 0 0.605193 2.085026 1.490019 16 1 0 1.687012 0.593863 1.574639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750326 3.0474189 2.0472878 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 218.9212090030 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= 6.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001219 Ang= 0.14 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) = -231.530165475 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0033 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 0.002236925 -0.015481829 -0.008926361 2 1 -0.010947322 -0.005624772 0.005852142 3 1 -0.016834171 -0.006608611 0.011851158 4 6 -0.002146813 -0.017141620 -0.005091841 5 1 0.014292903 0.005176863 -0.015376151 6 1 0.008121184 0.001595033 -0.010827360 7 6 -0.018814725 -0.010684390 0.027455470 8 1 -0.006878061 -0.003108666 0.009098689 9 6 0.030308916 0.007915026 -0.015513700 10 1 0.009903688 0.003245316 -0.005580553 11 6 -0.004213029 0.014235158 0.006085497 12 6 0.000132123 0.015880339 0.002284729 13 1 -0.002414039 0.001000871 -0.007142726 14 1 0.009087284 0.007804018 -0.001607791 15 1 -0.005006045 0.002467937 0.010719851 16 1 -0.006828817 -0.000670672 -0.003281055 ------------------------------------------------------------------- Cartesian Forces: Max 0.030308916 RMS 0.010802509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023578835 RMS 0.008280900 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.12301 0.00607 0.01795 0.01802 0.01844 Eigenvalues --- 0.02650 0.03210 0.04322 0.05025 0.05437 Eigenvalues --- 0.05511 0.05563 0.05985 0.06967 0.07257 Eigenvalues --- 0.07918 0.07919 0.07991 0.08204 0.08217 Eigenvalues --- 0.08317 0.10266 0.12193 0.13701 0.15958 Eigenvalues --- 0.15987 0.17556 0.24518 0.34402 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.35110 0.38781 0.39938 Eigenvalues --- 0.40788 0.456951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D29 D24 D32 1 0.67550 -0.49796 0.16151 -0.16151 0.14079 D27 R7 R4 R9 R11 1 -0.14079 -0.14026 -0.14026 0.13758 0.13758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00393 0.00149 -0.01272 -0.12301 2 R2 -0.00501 0.00148 0.00000 0.00607 3 R3 0.71215 0.67550 0.00000 0.01795 4 R4 -0.05140 -0.14026 -0.01665 0.01802 5 R5 -0.00501 0.00148 0.00000 0.01844 6 R6 -0.00393 0.00149 -0.02808 0.02650 7 R7 -0.05140 -0.14026 0.00000 0.03210 8 R8 -0.00235 -0.01657 0.00000 0.04322 9 R9 0.04054 0.13758 -0.01970 0.05025 10 R10 -0.00235 -0.01657 0.00000 0.05437 11 R11 0.04054 0.13758 0.00000 0.05511 12 R12 -0.48172 -0.49796 -0.00475 0.05563 13 R13 0.00176 0.00271 0.00300 0.05985 14 R14 0.00100 0.00029 0.00114 0.06967 15 R15 0.00100 0.00029 0.00000 0.07257 16 R16 0.00176 0.00271 0.00000 0.07918 17 A1 0.02637 0.00039 -0.01819 0.07919 18 A2 -0.01441 0.00328 -0.00672 0.07991 19 A3 0.02847 0.02290 -0.00651 0.08204 20 A4 -0.00827 0.04533 0.00000 0.08217 21 A5 0.03251 0.02176 -0.01215 0.08317 22 A6 -0.10235 -0.11243 0.00000 0.10266 23 A7 -0.00827 0.04533 0.00000 0.12193 24 A8 -0.01441 0.00328 0.02429 0.13701 25 A9 -0.10235 -0.11243 0.00000 0.15958 26 A10 0.02637 0.00039 -0.00003 0.15987 27 A11 0.03251 0.02176 0.00000 0.17556 28 A12 0.02847 0.02290 0.00803 0.24518 29 A13 0.00697 -0.02707 -0.01908 0.34402 30 A14 0.00169 0.04504 0.00096 0.34436 31 A15 -0.00899 -0.01671 0.00000 0.34437 32 A16 0.00697 -0.02707 0.00000 0.34437 33 A17 0.00169 0.04504 -0.00163 0.34440 34 A18 -0.00899 -0.01671 0.00000 0.34441 35 A19 0.12861 0.11967 0.00000 0.34441 36 A20 -0.01586 -0.01610 -0.00069 0.34442 37 A21 -0.01033 -0.02397 0.00000 0.34598 38 A22 0.02045 0.02589 -0.00761 0.35110 39 A23 -0.02497 -0.00826 0.00000 0.38781 40 A24 -0.01252 -0.00302 -0.01249 0.39938 41 A25 0.12861 0.11967 0.00000 0.40788 42 A26 -0.01033 -0.02397 -0.05083 0.45695 43 A27 -0.01586 -0.01610 0.000001000.00000 44 A28 -0.02497 -0.00826 0.000001000.00000 45 A29 0.02045 0.02589 0.000001000.00000 46 A30 -0.01252 -0.00302 0.000001000.00000 47 D1 0.01777 0.03418 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00893 0.01671 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01777 -0.03418 0.000001000.00000 52 D6 -0.00884 -0.01748 0.000001000.00000 53 D7 0.00884 0.01748 0.000001000.00000 54 D8 -0.00893 -0.01671 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00956 0.02370 0.000001000.00000 57 D11 0.01553 0.00271 0.000001000.00000 58 D12 0.13953 0.08531 0.000001000.00000 59 D13 0.14550 0.06432 0.000001000.00000 60 D14 0.07795 0.07802 0.000001000.00000 61 D15 0.08392 0.05703 0.000001000.00000 62 D16 -0.07795 -0.07802 0.000001000.00000 63 D17 -0.08392 -0.05703 0.000001000.00000 64 D18 -0.13953 -0.08531 0.000001000.00000 65 D19 -0.14550 -0.06432 0.000001000.00000 66 D20 -0.00956 -0.02370 0.000001000.00000 67 D21 -0.01553 -0.00271 0.000001000.00000 68 D22 -0.03181 -0.05914 0.000001000.00000 69 D23 0.01199 -0.00176 0.000001000.00000 70 D24 -0.13320 -0.16151 0.000001000.00000 71 D25 -0.03722 -0.03842 0.000001000.00000 72 D26 0.00658 0.01895 0.000001000.00000 73 D27 -0.13861 -0.14079 0.000001000.00000 74 D28 0.03181 0.05914 0.000001000.00000 75 D29 0.13320 0.16151 0.000001000.00000 76 D30 -0.01199 0.00176 0.000001000.00000 77 D31 0.03722 0.03842 0.000001000.00000 78 D32 0.13861 0.14079 0.000001000.00000 79 D33 -0.00658 -0.01895 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.01508 0.00009 0.000001000.00000 82 D36 -0.00154 -0.00281 0.000001000.00000 83 D37 0.00154 0.00281 0.000001000.00000 84 D38 -0.01354 0.00291 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01508 -0.00009 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01354 -0.00291 0.000001000.00000 RFO step: Lambda0=1.301093302D-03 Lambda=-3.72790695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.06505625 RMS(Int)= 0.00284550 Iteration 2 RMS(Cart)= 0.00298525 RMS(Int)= 0.00138686 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00138685 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138685 ClnCor: largest displacement from symmetrization is 2.52D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 -0.00679 0.00000 -0.01470 -0.01470 2.03874 R2 2.05243 -0.00789 0.00000 -0.01749 -0.01749 2.03493 R3 5.12016 -0.00982 0.00000 -0.04142 -0.04165 5.07851 R4 2.65964 -0.02358 0.00000 -0.05105 -0.05104 2.60860 R5 2.05243 -0.00789 0.00000 -0.01749 -0.01749 2.03493 R6 2.05344 -0.00679 0.00000 -0.01470 -0.01470 2.03874 R7 2.65964 -0.02358 0.00000 -0.05105 -0.05104 2.60860 R8 2.03918 -0.00484 0.00000 -0.00378 -0.00378 2.03540 R9 2.59129 -0.02209 0.00000 -0.00930 -0.00930 2.58199 R10 2.03918 -0.00484 0.00000 -0.00378 -0.00378 2.03540 R11 2.59129 -0.02209 0.00000 -0.00930 -0.00930 2.58199 R12 5.08698 0.00791 0.00000 -0.16414 -0.16391 4.92307 R13 2.04606 -0.00839 0.00000 -0.01723 -0.01723 2.02883 R14 2.04818 -0.00731 0.00000 -0.01487 -0.01487 2.03332 R15 2.04818 -0.00731 0.00000 -0.01487 -0.01487 2.03332 R16 2.04606 -0.00839 0.00000 -0.01723 -0.01723 2.02883 A1 1.92166 0.00915 0.00000 0.05573 0.04869 1.97035 A2 1.91795 -0.01419 0.00000 -0.08474 -0.08615 1.83180 A3 2.06054 -0.00110 0.00000 0.01467 0.01411 2.07465 A4 1.95610 -0.00705 0.00000 -0.08385 -0.08536 1.87074 A5 2.06695 0.00012 0.00000 0.02252 0.02209 2.08904 A6 1.49404 0.00864 0.00000 0.03480 0.03656 1.53060 A7 1.95610 -0.00705 0.00000 -0.08385 -0.08536 1.87074 A8 1.91795 -0.01419 0.00000 -0.08474 -0.08615 1.83180 A9 1.49404 0.00864 0.00000 0.03480 0.03656 1.53060 A10 1.92166 0.00915 0.00000 0.05573 0.04869 1.97035 A11 2.06695 0.00012 0.00000 0.02252 0.02209 2.08904 A12 2.06054 -0.00110 0.00000 0.01467 0.01411 2.07465 A13 2.03476 -0.00094 0.00000 0.00384 0.00348 2.03824 A14 2.20377 0.00033 0.00000 -0.01962 -0.02005 2.18372 A15 2.04261 0.00018 0.00000 0.01268 0.01229 2.05490 A16 2.03476 -0.00094 0.00000 0.00384 0.00348 2.03824 A17 2.20377 0.00033 0.00000 -0.01962 -0.02005 2.18372 A18 2.04261 0.00018 0.00000 0.01268 0.01229 2.05490 A19 1.49843 0.00551 0.00000 0.06071 0.06186 1.56029 A20 2.11570 -0.00067 0.00000 -0.00439 -0.00459 2.11111 A21 2.08937 0.00072 0.00000 0.00622 0.00700 2.09637 A22 1.70425 0.00022 0.00000 -0.01258 -0.01322 1.69103 A23 1.78338 -0.00979 0.00000 -0.04815 -0.04878 1.73460 A24 2.03654 0.00112 0.00000 -0.00204 -0.00271 2.03383 A25 1.49843 0.00551 0.00000 0.06071 0.06186 1.56029 A26 2.08937 0.00072 0.00000 0.00622 0.00700 2.09637 A27 2.11570 -0.00067 0.00000 -0.00439 -0.00459 2.11111 A28 1.78338 -0.00979 0.00000 -0.04815 -0.04878 1.73460 A29 1.70425 0.00022 0.00000 -0.01258 -0.01322 1.69103 A30 2.03654 0.00112 0.00000 -0.00204 -0.00271 2.03383 D1 2.14262 -0.00330 0.00000 -0.04715 -0.04352 2.09910 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.06450 -0.00049 0.00000 -0.01944 -0.01768 -2.08219 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.14262 0.00330 0.00000 0.04715 0.04352 -2.09910 D6 2.07606 0.00280 0.00000 0.02771 0.02584 2.10190 D7 -2.07606 -0.00280 0.00000 -0.02771 -0.02584 -2.10190 D8 2.06450 0.00049 0.00000 0.01944 0.01768 2.08219 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.00665 -0.00575 0.00000 -0.02309 -0.02371 -3.03036 D11 0.20607 0.00173 0.00000 0.02995 0.02901 0.23508 D12 -0.61540 0.00914 0.00000 0.12652 0.12734 -0.48806 D13 2.59732 0.01662 0.00000 0.17956 0.18007 2.77739 D14 1.35278 0.00587 0.00000 0.05296 0.05302 1.40580 D15 -1.71769 0.01335 0.00000 0.10600 0.10575 -1.61194 D16 -1.35278 -0.00587 0.00000 -0.05296 -0.05302 -1.40580 D17 1.71769 -0.01335 0.00000 -0.10600 -0.10575 1.61194 D18 0.61540 -0.00914 0.00000 -0.12652 -0.12734 0.48806 D19 -2.59732 -0.01662 0.00000 -0.17956 -0.18007 -2.77739 D20 3.00665 0.00575 0.00000 0.02309 0.02371 3.03036 D21 -0.20607 -0.00173 0.00000 -0.02995 -0.02901 -0.23508 D22 -1.71989 0.01492 0.00000 0.09294 0.09254 -1.62735 D23 0.05451 0.00680 0.00000 0.07220 0.07240 0.12691 D24 2.88021 0.01133 0.00000 0.07109 0.07086 2.95107 D25 1.35030 0.00736 0.00000 0.03936 0.03903 1.38932 D26 3.12469 -0.00076 0.00000 0.01862 0.01889 -3.13960 D27 -0.33279 0.00378 0.00000 0.01751 0.01734 -0.31545 D28 1.71989 -0.01492 0.00000 -0.09294 -0.09254 1.62735 D29 -2.88021 -0.01133 0.00000 -0.07109 -0.07086 -2.95107 D30 -0.05451 -0.00680 0.00000 -0.07220 -0.07240 -0.12691 D31 -1.35030 -0.00736 0.00000 -0.03936 -0.03903 -1.38932 D32 0.33279 -0.00378 0.00000 -0.01751 -0.01734 0.31545 D33 -3.12469 0.00076 0.00000 -0.01862 -0.01889 3.13960 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.08603 -0.00150 0.00000 -0.01706 -0.01625 -2.10228 D36 2.11137 -0.00005 0.00000 0.00249 0.00266 2.11403 D37 -2.11137 0.00005 0.00000 -0.00249 -0.00266 -2.11403 D38 2.08579 -0.00145 0.00000 -0.01955 -0.01891 2.06688 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.08603 0.00150 0.00000 0.01706 0.01625 2.10228 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.08579 0.00145 0.00000 0.01955 0.01891 -2.06688 Item Value Threshold Converged? Maximum Force 0.023579 0.000450 NO RMS Force 0.008281 0.000300 NO Maximum Displacement 0.186339 0.001800 NO RMS Displacement 0.065622 0.001200 NO Predicted change in Energy=-2.197991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438358 0.320232 -0.650968 2 1 0 1.350018 0.251427 -0.078196 3 1 0 0.218686 1.325109 -0.969641 4 6 0 -1.506973 -0.416318 1.050641 5 1 0 -2.187270 0.414155 1.134884 6 1 0 -0.998352 -0.637724 1.975958 7 6 0 -1.795828 -1.451735 0.184611 8 1 0 -2.395689 -1.210845 -0.676932 9 6 0 0.069187 -0.745594 -1.446745 10 1 0 -0.787370 -0.601896 -2.083753 11 6 0 0.614729 -1.996880 -1.387351 12 6 0 -1.271059 -2.710885 0.262175 13 1 0 -0.667549 -2.993100 1.107085 14 1 0 -1.666701 -3.511744 -0.333417 15 1 0 0.405512 -2.727154 -2.146012 16 1 0 1.472261 -2.182916 -0.764639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078854 0.000000 3 H 1.076841 1.796491 0.000000 4 C 2.687432 3.143653 3.176792 0.000000 5 H 3.176792 3.743053 3.323776 1.076841 0.000000 6 H 3.143653 3.244222 3.743053 1.078854 1.796491 7 C 2.971471 3.586945 3.619589 1.380410 2.130209 8 H 3.221287 4.065347 3.653998 2.098952 2.442692 9 C 1.380410 2.123088 2.130209 2.971471 3.619589 10 H 2.098952 3.052679 2.442692 3.221287 3.653998 11 C 2.437698 2.703594 3.371489 3.597722 4.475037 12 C 3.597722 3.970036 4.475037 2.437698 3.371489 13 H 3.910492 4.000302 4.872897 2.710650 3.730913 14 H 4.383623 4.829823 5.230164 3.394524 4.223693 15 H 3.394524 3.746985 4.223693 4.383623 5.230164 16 H 2.710650 2.532226 3.730913 3.910492 4.872897 6 7 8 9 10 6 H 0.000000 7 C 2.123088 0.000000 8 H 3.052679 1.077088 0.000000 9 C 3.586945 2.576478 2.623869 0.000000 10 H 4.065347 2.623869 2.221858 1.077088 0.000000 11 C 3.970036 2.928999 3.191420 1.366330 2.096863 12 C 2.703594 1.366330 2.096863 2.928999 3.191420 13 H 2.532226 2.121268 3.057061 3.480820 3.989193 14 H 3.746985 2.128066 2.437943 3.450275 3.507722 15 H 4.829823 3.450275 3.507722 2.128066 2.437943 16 H 4.000302 3.480820 3.989193 2.121268 3.057061 11 12 13 14 15 11 C 0.000000 12 C 2.605175 0.000000 13 H 2.976391 1.075985 0.000000 14 H 2.934368 1.073610 1.828207 0.000000 15 H 1.073610 2.934368 3.435815 2.862718 0.000000 16 H 1.075985 2.976391 2.956101 3.435815 1.828207 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 -0.386889 -1.176510 1.343716 2 1 0 0.522078 -1.686610 1.622111 3 1 0 -1.273939 -1.697561 1.661888 4 6 0 -0.386889 -1.176510 -1.343716 5 1 0 -1.273939 -1.697561 -1.661888 6 1 0 0.522078 -1.686610 -1.622111 7 6 0 -0.386889 0.202785 -1.288239 8 1 0 -1.335371 0.681391 -1.110929 9 6 0 -0.386889 0.202785 1.288239 10 1 0 -1.335371 0.681391 1.110929 11 6 0 0.729786 0.989990 1.302587 12 6 0 0.729786 0.989990 -1.302587 13 1 0 1.696807 0.552012 -1.478051 14 1 0 0.654376 2.053178 -1.431359 15 1 0 0.654376 2.053178 1.431359 16 1 0 1.696807 0.552012 1.478051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4580584 3.0913426 2.0932450 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 220.7524995310 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= 5.86D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 0.007690 Ang= 0.88 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) = -231.554904009 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.001483271 -0.006378880 -0.003075872 2 1 -0.006219867 -0.003083248 0.005255830 3 1 -0.012410432 -0.002657985 0.008252672 4 6 -0.000359640 -0.007076651 -0.001463852 5 1 0.009214650 0.005529802 -0.010663105 6 1 0.006339444 0.001672016 -0.005729984 7 6 -0.015084031 -0.001091645 0.017598759 8 1 -0.005228119 -0.003250044 0.005043995 9 6 0.017288548 0.011165408 -0.010718012 10 1 0.006163888 0.001063249 -0.004920760 11 6 -0.009920964 -0.002243125 0.009920602 12 6 0.010459588 0.005473453 -0.007906567 13 1 -0.000084297 0.000164550 -0.002177754 14 1 0.004200611 0.002159631 -0.002974727 15 1 -0.003785145 -0.000863973 0.004010532 16 1 -0.002057507 -0.000582556 -0.000451757 ------------------------------------------------------------------- Cartesian Forces: Max 0.017598759 RMS 0.007062054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012736654 RMS 0.004775731 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 --- -0.12215 0.00588 0.01024 0.01791 0.01876 Eigenvalues --- 0.02096 0.03306 0.04529 0.04921 0.05633 Eigenvalues --- 0.05665 0.05835 0.06196 0.07000 0.07262 Eigenvalues --- 0.07653 0.07837 0.07990 0.08018 0.08193 Eigenvalues --- 0.08319 0.09976 0.12484 0.13265 0.15869 Eigenvalues --- 0.15910 0.17625 0.24465 0.34420 0.34437 Eigenvalues --- 0.34437 0.34439 0.34440 0.34441 0.34441 Eigenvalues --- 0.34450 0.34598 0.35084 0.38815 0.39942 Eigenvalues --- 0.40694 0.458181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D29 D24 D32 1 0.67694 -0.49693 0.16178 -0.16178 0.14207 D27 R7 R4 R11 R9 1 -0.14207 -0.14003 -0.14003 0.13911 0.13911 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00456 0.00161 -0.00356 -0.12215 2 R2 -0.00578 0.00175 0.00000 0.00588 3 R3 0.69554 0.67694 -0.03538 0.01024 4 R4 -0.05302 -0.14003 0.00000 0.01791 5 R5 -0.00578 0.00175 0.00000 0.01876 6 R6 -0.00456 0.00161 -0.00673 0.02096 7 R7 -0.05302 -0.14003 0.00000 0.03306 8 R8 -0.00196 -0.01684 0.00000 0.04529 9 R9 0.04088 0.13911 -0.01335 0.04921 10 R10 -0.00196 -0.01684 0.00000 0.05633 11 R11 0.04088 0.13911 -0.00106 0.05665 12 R12 -0.49131 -0.49693 0.00000 0.05835 13 R13 0.00099 0.00347 0.00063 0.06196 14 R14 0.00036 0.00071 -0.00180 0.07000 15 R15 0.00036 0.00071 0.00000 0.07262 16 R16 0.00099 0.00347 0.00855 0.07653 17 A1 0.02561 0.00084 0.00000 0.07837 18 A2 -0.02003 0.00330 0.00000 0.07990 19 A3 0.02300 0.01720 -0.00189 0.08018 20 A4 -0.01291 0.05181 0.00257 0.08193 21 A5 0.02741 0.01601 0.00038 0.08319 22 A6 -0.10022 -0.11340 0.00000 0.09976 23 A7 -0.01291 0.05181 0.00000 0.12484 24 A8 -0.02003 0.00330 0.01208 0.13265 25 A9 -0.10022 -0.11340 0.00000 0.15869 26 A10 0.02561 0.00084 0.00093 0.15910 27 A11 0.02741 0.01601 0.00000 0.17625 28 A12 0.02300 0.01720 0.00636 0.24465 29 A13 0.00732 -0.02684 -0.00412 0.34420 30 A14 -0.00045 0.04795 0.00000 0.34437 31 A15 -0.00765 -0.01887 0.00000 0.34437 32 A16 0.00732 -0.02684 -0.00052 0.34439 33 A17 -0.00045 0.04795 -0.00079 0.34440 34 A18 -0.00765 -0.01887 0.00000 0.34441 35 A19 0.12966 0.11559 0.00000 0.34441 36 A20 -0.01804 -0.01666 -0.00246 0.34450 37 A21 -0.00824 -0.02376 0.00000 0.34598 38 A22 0.02023 0.02865 -0.00378 0.35084 39 A23 -0.02390 -0.00910 0.00000 0.38815 40 A24 -0.01334 -0.00213 -0.00677 0.39942 41 A25 0.12966 0.11559 0.00000 0.40694 42 A26 -0.00824 -0.02376 -0.01262 0.45818 43 A27 -0.01804 -0.01666 0.000001000.00000 44 A28 -0.02390 -0.00910 0.000001000.00000 45 A29 0.02023 0.02865 0.000001000.00000 46 A30 -0.01334 -0.00213 0.000001000.00000 47 D1 0.01298 0.02804 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00659 0.01393 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01298 -0.02804 0.000001000.00000 52 D6 -0.00639 -0.01411 0.000001000.00000 53 D7 0.00639 0.01411 0.000001000.00000 54 D8 -0.00659 -0.01393 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00329 0.02028 0.000001000.00000 57 D11 0.01145 0.00028 0.000001000.00000 58 D12 0.14976 0.08236 0.000001000.00000 59 D13 0.15792 0.06237 0.000001000.00000 60 D14 0.07993 0.07821 0.000001000.00000 61 D15 0.08809 0.05821 0.000001000.00000 62 D16 -0.07993 -0.07821 0.000001000.00000 63 D17 -0.08809 -0.05821 0.000001000.00000 64 D18 -0.14976 -0.08236 0.000001000.00000 65 D19 -0.15792 -0.06237 0.000001000.00000 66 D20 -0.00329 -0.02028 0.000001000.00000 67 D21 -0.01145 -0.00028 0.000001000.00000 68 D22 -0.03119 -0.05968 0.000001000.00000 69 D23 0.01652 -0.00457 0.000001000.00000 70 D24 -0.13186 -0.16178 0.000001000.00000 71 D25 -0.03846 -0.03996 0.000001000.00000 72 D26 0.00925 0.01514 0.000001000.00000 73 D27 -0.13913 -0.14207 0.000001000.00000 74 D28 0.03119 0.05968 0.000001000.00000 75 D29 0.13186 0.16178 0.000001000.00000 76 D30 -0.01652 0.00457 0.000001000.00000 77 D31 0.03846 0.03996 0.000001000.00000 78 D32 0.13913 0.14207 0.000001000.00000 79 D33 -0.00925 -0.01514 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.01365 0.00349 0.000001000.00000 82 D36 0.00050 0.00051 0.000001000.00000 83 D37 -0.00050 -0.00051 0.000001000.00000 84 D38 -0.01415 0.00298 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01365 -0.00349 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01415 -0.00298 0.000001000.00000 RFO step: Lambda0=1.039348866D-04 Lambda=-3.37772609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.06557196 RMS(Int)= 0.00248270 Iteration 2 RMS(Cart)= 0.00269938 RMS(Int)= 0.00118167 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00118166 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118166 ClnCor: largest displacement from symmetrization is 2.58D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03874 -0.00227 0.00000 -0.00492 -0.00492 2.03382 R2 2.03493 -0.00239 0.00000 -0.00500 -0.00500 2.02993 R3 5.07851 -0.00911 0.00000 -0.12080 -0.12074 4.95777 R4 2.60860 -0.00756 0.00000 -0.01424 -0.01423 2.59436 R5 2.03493 -0.00239 0.00000 -0.00500 -0.00500 2.02993 R6 2.03874 -0.00227 0.00000 -0.00492 -0.00492 2.03382 R7 2.60860 -0.00756 0.00000 -0.01424 -0.01423 2.59436 R8 2.03540 -0.00185 0.00000 -0.00005 -0.00005 2.03536 R9 2.58199 -0.00229 0.00000 0.01610 0.01610 2.59809 R10 2.03540 -0.00185 0.00000 -0.00005 -0.00005 2.03536 R11 2.58199 -0.00229 0.00000 0.01610 0.01610 2.59809 R12 4.92307 -0.00395 0.00000 -0.17560 -0.17566 4.74740 R13 2.02883 -0.00151 0.00000 -0.00051 -0.00051 2.02831 R14 2.03332 -0.00180 0.00000 -0.00220 -0.00220 2.03112 R15 2.03332 -0.00180 0.00000 -0.00220 -0.00220 2.03112 R16 2.02883 -0.00151 0.00000 -0.00051 -0.00051 2.02831 A1 1.97035 0.00495 0.00000 0.03311 0.02718 1.99753 A2 1.83180 -0.01078 0.00000 -0.08582 -0.08662 1.74518 A3 2.07465 0.00014 0.00000 0.01314 0.01319 2.08784 A4 1.87074 -0.00530 0.00000 -0.06763 -0.06881 1.80193 A5 2.08904 0.00051 0.00000 0.01550 0.01549 2.10453 A6 1.53060 0.00577 0.00000 0.04360 0.04451 1.57511 A7 1.87074 -0.00530 0.00000 -0.06763 -0.06881 1.80193 A8 1.83180 -0.01078 0.00000 -0.08582 -0.08662 1.74518 A9 1.53060 0.00577 0.00000 0.04360 0.04451 1.57511 A10 1.97035 0.00495 0.00000 0.03311 0.02718 1.99753 A11 2.08904 0.00051 0.00000 0.01550 0.01549 2.10453 A12 2.07465 0.00014 0.00000 0.01314 0.01319 2.08784 A13 2.03824 0.00024 0.00000 0.00960 0.00913 2.04738 A14 2.18372 0.00086 0.00000 -0.00993 -0.01033 2.17339 A15 2.05490 -0.00165 0.00000 -0.00515 -0.00548 2.04942 A16 2.03824 0.00024 0.00000 0.00960 0.00913 2.04738 A17 2.18372 0.00086 0.00000 -0.00993 -0.01033 2.17339 A18 2.05490 -0.00165 0.00000 -0.00515 -0.00548 2.04942 A19 1.56029 0.00493 0.00000 0.05491 0.05531 1.61560 A20 2.11111 -0.00019 0.00000 0.00104 0.00082 2.11193 A21 2.09637 0.00012 0.00000 -0.00080 -0.00005 2.09633 A22 1.69103 0.00014 0.00000 -0.00839 -0.00863 1.68240 A23 1.73460 -0.00728 0.00000 -0.04944 -0.04983 1.68477 A24 2.03383 0.00069 0.00000 0.00022 -0.00035 2.03348 A25 1.56029 0.00493 0.00000 0.05491 0.05531 1.61560 A26 2.09637 0.00012 0.00000 -0.00080 -0.00005 2.09633 A27 2.11111 -0.00019 0.00000 0.00104 0.00082 2.11193 A28 1.73460 -0.00728 0.00000 -0.04944 -0.04983 1.68477 A29 1.69103 0.00014 0.00000 -0.00839 -0.00863 1.68240 A30 2.03383 0.00069 0.00000 0.00022 -0.00035 2.03348 D1 2.09910 -0.00242 0.00000 -0.03898 -0.03537 2.06373 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.08219 -0.00066 0.00000 -0.01714 -0.01532 -2.09751 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.09910 0.00242 0.00000 0.03898 0.03537 -2.06373 D6 2.10190 0.00175 0.00000 0.02184 0.02005 2.12195 D7 -2.10190 -0.00175 0.00000 -0.02184 -0.02005 -2.12195 D8 2.08219 0.00066 0.00000 0.01714 0.01532 2.09751 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.03036 -0.00453 0.00000 -0.02736 -0.02795 -3.05831 D11 0.23508 0.00094 0.00000 0.02619 0.02573 0.26081 D12 -0.48806 0.00728 0.00000 0.09571 0.09591 -0.39214 D13 2.77739 0.01274 0.00000 0.14925 0.14959 2.92698 D14 1.40580 0.00459 0.00000 0.04514 0.04484 1.45064 D15 -1.61194 0.01005 0.00000 0.09869 0.09852 -1.51343 D16 -1.40580 -0.00459 0.00000 -0.04514 -0.04484 -1.45064 D17 1.61194 -0.01005 0.00000 -0.09869 -0.09852 1.51343 D18 0.48806 -0.00728 0.00000 -0.09571 -0.09591 0.39214 D19 -2.77739 -0.01274 0.00000 -0.14925 -0.14959 -2.92698 D20 3.03036 0.00453 0.00000 0.02736 0.02795 3.05831 D21 -0.23508 -0.00094 0.00000 -0.02619 -0.02573 -0.26081 D22 -1.62735 0.01049 0.00000 0.09256 0.09265 -1.53470 D23 0.12691 0.00496 0.00000 0.06742 0.06745 0.19436 D24 2.95107 0.00737 0.00000 0.06913 0.06895 3.02002 D25 1.38932 0.00511 0.00000 0.03950 0.03985 1.42917 D26 -3.13960 -0.00042 0.00000 0.01435 0.01465 -3.12495 D27 -0.31545 0.00198 0.00000 0.01607 0.01616 -0.29929 D28 1.62735 -0.01049 0.00000 -0.09256 -0.09265 1.53470 D29 -2.95107 -0.00737 0.00000 -0.06913 -0.06895 -3.02002 D30 -0.12691 -0.00496 0.00000 -0.06742 -0.06745 -0.19436 D31 -1.38932 -0.00511 0.00000 -0.03950 -0.03985 -1.42917 D32 0.31545 -0.00198 0.00000 -0.01607 -0.01616 0.29929 D33 3.13960 0.00042 0.00000 -0.01435 -0.01465 3.12495 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.10228 -0.00042 0.00000 -0.00517 -0.00439 -2.10666 D36 2.11403 0.00049 0.00000 0.00794 0.00816 2.12219 D37 -2.11403 -0.00049 0.00000 -0.00794 -0.00816 -2.12219 D38 2.06688 -0.00090 0.00000 -0.01311 -0.01255 2.05433 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.10228 0.00042 0.00000 0.00517 0.00439 2.10666 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.06688 0.00090 0.00000 0.01311 0.01255 -2.05433 Item Value Threshold Converged? Maximum Force 0.012737 0.000450 NO RMS Force 0.004776 0.000300 NO Maximum Displacement 0.183932 0.001800 NO RMS Displacement 0.065900 0.001200 NO Predicted change in Energy=-1.736794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412178 0.305153 -0.636971 2 1 0 1.268396 0.218031 0.009261 3 1 0 0.147714 1.314840 -0.890911 4 6 0 -1.486904 -0.413886 1.024184 5 1 0 -2.107623 0.460914 1.081866 6 1 0 -0.901019 -0.603363 1.906880 7 6 0 -1.824127 -1.456257 0.196817 8 1 0 -2.476288 -1.238071 -0.632126 9 6 0 0.083528 -0.733972 -1.471836 10 1 0 -0.731631 -0.577501 -2.158204 11 6 0 0.580336 -2.010977 -1.359366 12 6 0 -1.238163 -2.699505 0.231302 13 1 0 -0.591813 -2.968531 1.046838 14 1 0 -1.618920 -3.506899 -0.364678 15 1 0 0.372642 -2.752845 -2.106727 16 1 0 1.403655 -2.212998 -0.698627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076251 0.000000 3 H 1.074194 1.808100 0.000000 4 C 2.623540 3.003509 3.054187 0.000000 5 H 3.054187 3.550630 3.115699 1.074194 0.000000 6 H 3.003509 2.997000 3.550630 1.076251 1.808100 7 C 2.966282 3.521664 3.570755 1.372877 2.130546 8 H 3.274874 4.068694 3.670111 2.097981 2.441359 9 C 1.372877 2.122233 2.130546 2.966282 3.570755 10 H 2.097981 3.054649 2.441359 3.274874 3.670111 11 C 2.431993 2.704634 3.386395 3.536311 4.392606 12 C 3.536311 3.852812 4.392606 2.431993 3.386395 13 H 3.815785 3.832900 4.759100 2.707012 3.749667 14 H 4.327961 4.727740 5.162081 3.393096 4.251454 15 H 3.393096 3.755780 4.251454 4.327961 5.162081 16 H 2.707012 2.535607 3.749667 3.815785 4.759100 6 7 8 9 10 6 H 0.000000 7 C 2.122233 0.000000 8 H 3.054649 1.077064 0.000000 9 C 3.521664 2.635384 2.740782 0.000000 10 H 4.068694 2.740782 2.410206 1.077064 0.000000 11 C 3.852812 2.917339 3.235617 1.374849 2.101012 12 C 2.704634 1.374849 2.101012 2.917339 3.235617 13 H 2.535607 2.127935 3.060173 3.434103 4.001108 14 H 3.755780 2.136006 2.440121 3.437041 3.547589 15 H 4.727740 3.437041 3.547589 2.136006 2.440121 16 H 3.832900 3.434103 4.001108 2.127935 3.060173 11 12 13 14 15 11 C 0.000000 12 C 2.512218 0.000000 13 H 2.842651 1.074822 0.000000 14 H 2.839704 1.073337 1.826791 0.000000 15 H 1.073337 2.839704 3.304794 2.751299 0.000000 16 H 1.074822 2.842651 2.756696 3.304794 1.826791 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 -0.392888 -1.167910 1.311770 2 1 0 0.523382 -1.700729 1.498500 3 1 0 -1.283683 -1.715471 1.557850 4 6 0 -0.392888 -1.167910 -1.311770 5 1 0 -1.283683 -1.715471 -1.557850 6 1 0 0.523382 -1.700729 -1.498500 7 6 0 -0.392888 0.204955 -1.317692 8 1 0 -1.343033 0.699541 -1.205103 9 6 0 -0.392888 0.204955 1.317692 10 1 0 -1.343033 0.699541 1.205103 11 6 0 0.737945 0.984463 1.256109 12 6 0 0.737945 0.984463 -1.256109 13 1 0 1.707956 0.537943 -1.378348 14 1 0 0.682367 2.049673 -1.375650 15 1 0 0.682367 2.049673 1.375650 16 1 0 1.707956 0.537943 1.378348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485229 3.1815722 2.1377058 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 221.7821885661 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= 5.79D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003231 Ang= 0.37 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) = -231.572052293 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.001612458 -0.005825942 -0.001760603 2 1 -0.004133531 -0.002043638 0.003393105 3 1 -0.008467291 -0.002153209 0.005038293 4 6 0.000775070 -0.004921965 -0.003849009 5 1 0.005878786 0.003278568 -0.007510432 6 1 0.004119415 0.001081130 -0.003825869 7 6 -0.009465468 -0.000994692 0.014883956 8 1 -0.004034302 -0.002225292 0.004295722 9 6 0.014492100 0.008076231 -0.006072080 10 1 0.005014126 0.001200665 -0.003619072 11 6 -0.015954369 -0.004488360 0.013245516 12 6 0.014687591 0.007113438 -0.013557456 13 1 -0.000653929 -0.000114787 -0.000879527 14 1 0.001762528 0.001732106 -0.000989637 15 1 -0.001678945 0.000429080 0.002020670 16 1 -0.000729324 -0.000143333 -0.000813578 ------------------------------------------------------------------- Cartesian Forces: Max 0.015954369 RMS 0.006404300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010018451 RMS 0.003726716 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 --- -0.12234 0.00581 0.00980 0.01757 0.01892 Eigenvalues --- 0.02114 0.03410 0.04698 0.05263 0.05649 Eigenvalues --- 0.05663 0.06023 0.06351 0.06976 0.07404 Eigenvalues --- 0.07725 0.07797 0.07880 0.07918 0.08389 Eigenvalues --- 0.08552 0.09613 0.12963 0.13210 0.15740 Eigenvalues --- 0.15791 0.17865 0.24537 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34440 0.34441 0.34441 Eigenvalues --- 0.34450 0.34598 0.35086 0.38779 0.39998 Eigenvalues --- 0.40637 0.458571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D29 D24 R7 1 0.66321 -0.51800 0.15325 -0.15325 -0.14049 R4 R11 R9 D32 D27 1 -0.14049 0.13999 0.13999 0.13976 -0.13976 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00441 0.00139 0.00293 -0.12234 2 R2 -0.00557 0.00154 0.00000 0.00581 3 R3 0.68525 0.66321 -0.02951 0.00980 4 R4 -0.05215 -0.14049 0.00000 0.01757 5 R5 -0.00557 0.00154 0.00000 0.01892 6 R6 -0.00441 0.00139 -0.00424 0.02114 7 R7 -0.05215 -0.14049 0.00000 0.03410 8 R8 -0.00156 -0.01665 0.00000 0.04698 9 R9 0.04258 0.13999 -0.01059 0.05263 10 R10 -0.00156 -0.01665 0.00000 0.05649 11 R11 0.04258 0.13999 -0.00390 0.05663 12 R12 -0.50018 -0.51800 0.00000 0.06023 13 R13 0.00147 0.00346 -0.00017 0.06351 14 R14 0.00069 0.00067 -0.00030 0.06976 15 R15 0.00069 0.00067 0.00000 0.07404 16 R16 0.00147 0.00346 0.00332 0.07725 17 A1 0.02218 0.00324 0.00000 0.07797 18 A2 -0.02270 -0.00296 0.00000 0.07880 19 A3 0.01745 0.01385 -0.00116 0.07918 20 A4 -0.01518 0.04757 0.00116 0.08389 21 A5 0.02282 0.01346 -0.00001 0.08552 22 A6 -0.09797 -0.10898 0.00000 0.09613 23 A7 -0.01518 0.04757 0.00000 0.12963 24 A8 -0.02270 -0.00296 0.00729 0.13210 25 A9 -0.09797 -0.10898 0.00000 0.15740 26 A10 0.02218 0.00324 0.00018 0.15791 27 A11 0.02282 0.01346 0.00000 0.17865 28 A12 0.01745 0.01385 0.00215 0.24537 29 A13 0.00761 -0.02571 -0.00197 0.34422 30 A14 -0.00109 0.04712 0.00000 0.34437 31 A15 -0.00786 -0.01896 0.00000 0.34437 32 A16 0.00761 -0.02571 -0.00032 0.34439 33 A17 -0.00109 0.04712 0.00053 0.34440 34 A18 -0.00786 -0.01896 0.00000 0.34441 35 A19 0.12961 0.11597 0.00000 0.34441 36 A20 -0.01992 -0.01730 -0.00161 0.34450 37 A21 -0.00648 -0.02253 0.00000 0.34598 38 A22 0.02092 0.02986 -0.00195 0.35086 39 A23 -0.02351 -0.01243 0.00000 0.38779 40 A24 -0.01351 -0.00200 -0.00494 0.39998 41 A25 0.12961 0.11597 0.00000 0.40637 42 A26 -0.00648 -0.02253 -0.00953 0.45857 43 A27 -0.01992 -0.01730 0.000001000.00000 44 A28 -0.02351 -0.01243 0.000001000.00000 45 A29 0.02092 0.02986 0.000001000.00000 46 A30 -0.01351 -0.00200 0.000001000.00000 47 D1 0.01074 0.01795 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00483 0.00866 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01074 -0.01795 0.000001000.00000 52 D6 -0.00591 -0.00929 0.000001000.00000 53 D7 0.00591 0.00929 0.000001000.00000 54 D8 -0.00483 -0.00866 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00098 0.01677 0.000001000.00000 57 D11 0.00873 0.00268 0.000001000.00000 58 D12 0.15431 0.09076 0.000001000.00000 59 D13 0.16402 0.07667 0.000001000.00000 60 D14 0.08013 0.08188 0.000001000.00000 61 D15 0.08984 0.06779 0.000001000.00000 62 D16 -0.08013 -0.08188 0.000001000.00000 63 D17 -0.08984 -0.06779 0.000001000.00000 64 D18 -0.15431 -0.09076 0.000001000.00000 65 D19 -0.16402 -0.07667 0.000001000.00000 66 D20 0.00098 -0.01677 0.000001000.00000 67 D21 -0.00873 -0.00268 0.000001000.00000 68 D22 -0.02976 -0.04920 0.000001000.00000 69 D23 0.01902 0.00215 0.000001000.00000 70 D24 -0.13133 -0.15325 0.000001000.00000 71 D25 -0.03804 -0.03571 0.000001000.00000 72 D26 0.01074 0.01564 0.000001000.00000 73 D27 -0.13961 -0.13976 0.000001000.00000 74 D28 0.02976 0.04920 0.000001000.00000 75 D29 0.13133 0.15325 0.000001000.00000 76 D30 -0.01902 -0.00215 0.000001000.00000 77 D31 0.03804 0.03571 0.000001000.00000 78 D32 0.13961 0.13976 0.000001000.00000 79 D33 -0.01074 -0.01564 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.01131 0.00580 0.000001000.00000 82 D36 0.00298 0.00455 0.000001000.00000 83 D37 -0.00298 -0.00455 0.000001000.00000 84 D38 -0.01429 0.00125 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01131 -0.00580 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01429 -0.00125 0.000001000.00000 RFO step: Lambda0=7.022264748D-05 Lambda=-2.66340078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.06017798 RMS(Int)= 0.00168682 Iteration 2 RMS(Cart)= 0.00211313 RMS(Int)= 0.00062821 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00062820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062820 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03382 -0.00109 0.00000 -0.00274 -0.00274 2.03108 R2 2.02993 -0.00113 0.00000 -0.00265 -0.00265 2.02728 R3 4.95777 -0.00804 0.00000 -0.17746 -0.17740 4.78037 R4 2.59436 -0.00697 0.00000 -0.01098 -0.01098 2.58338 R5 2.02993 -0.00113 0.00000 -0.00265 -0.00265 2.02728 R6 2.03382 -0.00109 0.00000 -0.00274 -0.00274 2.03108 R7 2.59436 -0.00697 0.00000 -0.01098 -0.01098 2.58338 R8 2.03536 -0.00131 0.00000 -0.00073 -0.00073 2.03463 R9 2.59809 -0.00200 0.00000 0.00131 0.00131 2.59940 R10 2.03536 -0.00131 0.00000 -0.00073 -0.00073 2.03463 R11 2.59809 -0.00200 0.00000 0.00131 0.00131 2.59940 R12 4.74740 -0.01002 0.00000 -0.17501 -0.17507 4.57233 R13 2.02831 -0.00138 0.00000 -0.00229 -0.00229 2.02603 R14 2.03112 -0.00103 0.00000 -0.00155 -0.00155 2.02957 R15 2.03112 -0.00103 0.00000 -0.00155 -0.00155 2.02957 R16 2.02831 -0.00138 0.00000 -0.00229 -0.00229 2.02603 A1 1.99753 0.00267 0.00000 0.01936 0.01648 2.01401 A2 1.74518 -0.00821 0.00000 -0.07337 -0.07371 1.67147 A3 2.08784 0.00034 0.00000 0.00608 0.00662 2.09447 A4 1.80193 -0.00294 0.00000 -0.04021 -0.04084 1.76109 A5 2.10453 0.00008 0.00000 0.00414 0.00431 2.10884 A6 1.57511 0.00401 0.00000 0.04576 0.04626 1.62137 A7 1.80193 -0.00294 0.00000 -0.04021 -0.04084 1.76109 A8 1.74518 -0.00821 0.00000 -0.07337 -0.07371 1.67147 A9 1.57511 0.00401 0.00000 0.04576 0.04626 1.62137 A10 1.99753 0.00267 0.00000 0.01936 0.01648 2.01401 A11 2.10453 0.00008 0.00000 0.00414 0.00431 2.10884 A12 2.08784 0.00034 0.00000 0.00608 0.00662 2.09447 A13 2.04738 0.00018 0.00000 0.00707 0.00672 2.05410 A14 2.17339 -0.00024 0.00000 -0.01231 -0.01255 2.16083 A15 2.04942 -0.00052 0.00000 -0.00129 -0.00154 2.04787 A16 2.04738 0.00018 0.00000 0.00707 0.00672 2.05410 A17 2.17339 -0.00024 0.00000 -0.01231 -0.01255 2.16083 A18 2.04942 -0.00052 0.00000 -0.00129 -0.00154 2.04787 A19 1.61560 0.00442 0.00000 0.04523 0.04557 1.66117 A20 2.11193 -0.00050 0.00000 -0.00273 -0.00319 2.10873 A21 2.09633 0.00003 0.00000 -0.00120 -0.00073 2.09560 A22 1.68240 0.00085 0.00000 0.00398 0.00385 1.68625 A23 1.68477 -0.00531 0.00000 -0.03964 -0.03983 1.64494 A24 2.03348 0.00042 0.00000 0.00047 0.00036 2.03384 A25 1.61560 0.00442 0.00000 0.04523 0.04557 1.66117 A26 2.09633 0.00003 0.00000 -0.00120 -0.00073 2.09560 A27 2.11193 -0.00050 0.00000 -0.00273 -0.00319 2.10873 A28 1.68477 -0.00531 0.00000 -0.03964 -0.03983 1.64494 A29 1.68240 0.00085 0.00000 0.00398 0.00385 1.68625 A30 2.03348 0.00042 0.00000 0.00047 0.00036 2.03384 D1 2.06373 -0.00105 0.00000 -0.01880 -0.01673 2.04700 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09751 -0.00029 0.00000 -0.00776 -0.00657 -2.10408 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06373 0.00105 0.00000 0.01880 0.01673 -2.04700 D6 2.12195 0.00077 0.00000 0.01104 0.01016 2.13211 D7 -2.12195 -0.00077 0.00000 -0.01104 -0.01016 -2.13211 D8 2.09751 0.00029 0.00000 0.00776 0.00657 2.10408 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.05831 -0.00296 0.00000 -0.01576 -0.01591 -3.07422 D11 0.26081 0.00100 0.00000 0.02842 0.02827 0.28909 D12 -0.39214 0.00514 0.00000 0.06014 0.06011 -0.33204 D13 2.92698 0.00909 0.00000 0.10432 0.10429 3.03127 D14 1.45064 0.00416 0.00000 0.04177 0.04158 1.49222 D15 -1.51343 0.00812 0.00000 0.08594 0.08577 -1.42766 D16 -1.45064 -0.00416 0.00000 -0.04177 -0.04158 -1.49222 D17 1.51343 -0.00812 0.00000 -0.08594 -0.08577 1.42766 D18 0.39214 -0.00514 0.00000 -0.06014 -0.06011 0.33204 D19 -2.92698 -0.00909 0.00000 -0.10432 -0.10429 -3.03127 D20 3.05831 0.00296 0.00000 0.01576 0.01591 3.07422 D21 -0.26081 -0.00100 0.00000 -0.02842 -0.02827 -0.28909 D22 -1.53470 0.00791 0.00000 0.08599 0.08598 -1.44872 D23 0.19436 0.00435 0.00000 0.06656 0.06658 0.26094 D24 3.02002 0.00426 0.00000 0.05385 0.05375 3.07377 D25 1.42917 0.00401 0.00000 0.04254 0.04271 1.47188 D26 -3.12495 0.00046 0.00000 0.02311 0.02331 -3.10164 D27 -0.29929 0.00037 0.00000 0.01040 0.01048 -0.28881 D28 1.53470 -0.00791 0.00000 -0.08599 -0.08598 1.44872 D29 -3.02002 -0.00426 0.00000 -0.05385 -0.05375 -3.07377 D30 -0.19436 -0.00435 0.00000 -0.06656 -0.06658 -0.26094 D31 -1.42917 -0.00401 0.00000 -0.04254 -0.04271 -1.47188 D32 0.29929 -0.00037 0.00000 -0.01040 -0.01048 0.28881 D33 3.12495 -0.00046 0.00000 -0.02311 -0.02331 3.10164 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.10666 -0.00010 0.00000 -0.00125 -0.00073 -2.10739 D36 2.12219 0.00030 0.00000 0.00492 0.00535 2.12754 D37 -2.12219 -0.00030 0.00000 -0.00492 -0.00535 -2.12754 D38 2.05433 -0.00040 0.00000 -0.00617 -0.00607 2.04826 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.10666 0.00010 0.00000 0.00125 0.00073 2.10739 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.05433 0.00040 0.00000 0.00617 0.00607 -2.04826 Item Value Threshold Converged? Maximum Force 0.010018 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.180329 0.001800 NO RMS Displacement 0.060350 0.001200 NO Predicted change in Energy=-1.231674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376741 0.284998 -0.612075 2 1 0 1.181916 0.179022 0.091954 3 1 0 0.085148 1.294353 -0.829003 4 6 0 -1.454386 -0.408312 0.989639 5 1 0 -2.039746 0.489816 1.029672 6 1 0 -0.805593 -0.573498 1.830457 7 6 0 -1.837892 -1.460099 0.205075 8 1 0 -2.538347 -1.263056 -0.588508 9 6 0 0.093281 -0.728909 -1.484151 10 1 0 -0.678758 -0.558969 -2.215118 11 6 0 0.544675 -2.019164 -1.330523 12 6 0 -1.206765 -2.682302 0.201487 13 1 0 -0.527367 -2.939426 0.992553 14 1 0 -1.585218 -3.494240 -0.387571 15 1 0 0.345019 -2.763405 -2.075977 16 1 0 1.339256 -2.232677 -0.640210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074800 0.000000 3 H 1.072792 1.815221 0.000000 4 C 2.529662 2.846206 2.928599 0.000000 5 H 2.928599 3.369721 2.935495 1.072792 0.000000 6 H 2.846206 2.745701 3.369721 1.074800 1.815221 7 C 2.935591 3.437842 3.514884 1.367068 2.126705 8 H 3.300721 4.047589 3.671635 2.096689 2.437144 9 C 1.367068 2.119805 2.126705 2.935591 3.514884 10 H 2.096689 3.054393 2.437144 3.300721 3.671635 11 C 2.419407 2.694724 3.382615 3.460382 4.306360 12 C 3.460382 3.728937 4.306360 2.419407 3.382615 13 H 3.713375 3.668440 4.649530 2.695536 3.748116 14 H 4.264073 4.623833 5.090738 3.381830 4.252985 15 H 3.381830 3.749426 4.252985 4.264073 5.090738 16 H 2.695536 2.525295 3.748116 3.713375 4.649530 6 7 8 9 10 6 H 0.000000 7 C 2.119805 0.000000 8 H 3.054393 1.076678 0.000000 9 C 3.437842 2.667874 2.830717 0.000000 10 H 4.047589 2.830717 2.568982 1.076678 0.000000 11 C 3.728937 2.889159 3.259956 1.375542 2.100349 12 C 2.694724 1.375542 2.100349 2.889159 3.259956 13 H 2.525295 2.127441 3.058433 3.377226 3.997330 14 H 3.749426 2.133730 2.434546 3.415685 3.574551 15 H 4.623833 3.415685 3.574551 2.133730 2.434546 16 H 3.668440 3.377226 3.997330 2.127441 3.058433 11 12 13 14 15 11 C 0.000000 12 C 2.419575 0.000000 13 H 2.718977 1.074001 0.000000 14 H 2.757073 1.072128 1.825269 0.000000 15 H 1.072128 2.757073 3.194982 2.666580 0.000000 16 H 1.074001 2.718977 2.578699 3.194982 1.825269 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 0.194403 -1.209148 1.264831 2 1 0 1.262601 -1.258950 1.372851 3 1 0 -0.331575 -2.121866 1.467747 4 6 0 0.194403 -1.209148 -1.264831 5 1 0 -0.331575 -2.121866 -1.467747 6 1 0 1.262601 -1.258950 -1.372851 7 6 0 -0.444164 -0.002363 -1.333937 8 1 0 -1.519706 -0.001859 -1.284491 9 6 0 -0.444164 -0.002363 1.333937 10 1 0 -1.519706 -0.001859 1.284491 11 6 0 0.194403 1.209633 1.209788 12 6 0 0.194403 1.209633 -1.209788 13 1 0 1.264023 1.264963 -1.289350 14 1 0 -0.343197 2.128977 -1.333290 15 1 0 -0.343197 2.128977 1.333290 16 1 0 1.264023 1.264963 1.289350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4752013 3.3092109 2.2024258 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 223.6331837671 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= 5.58D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970859 0.000000 0.000000 -0.239650 Ang= -27.73 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) = -231.584171206 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.004138498 -0.003001107 0.001054131 2 1 -0.002442489 -0.001058360 0.001955681 3 1 -0.005241787 -0.001178777 0.003075431 4 6 0.002355516 -0.000542314 -0.004626278 5 1 0.003538200 0.002145541 -0.004604553 6 1 0.002329756 0.000748529 -0.002218672 7 6 -0.008026569 -0.000272380 0.012125719 8 1 -0.003380724 -0.001440899 0.003706432 9 6 0.011608136 0.007161801 -0.005049045 10 1 0.004131375 0.001403366 -0.002864511 11 6 -0.017295351 -0.008253296 0.014030145 12 6 0.016964988 0.004718509 -0.015937876 13 1 -0.001097496 -0.000635936 0.000137220 14 1 0.000381716 0.000225827 -0.000010478 15 1 -0.000117513 0.000036806 0.000426205 16 1 0.000430740 -0.000057309 -0.001199550 ------------------------------------------------------------------- Cartesian Forces: Max 0.017295351 RMS 0.006059330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011467534 RMS 0.002910060 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 --- -0.12156 0.00578 0.00943 0.01699 0.01902 Eigenvalues --- 0.02132 0.03529 0.04860 0.05379 0.05653 Eigenvalues --- 0.05719 0.06099 0.06367 0.06876 0.07379 Eigenvalues --- 0.07773 0.07829 0.07935 0.07960 0.08594 Eigenvalues --- 0.08711 0.09292 0.13228 0.13518 0.15603 Eigenvalues --- 0.15659 0.18114 0.24568 0.34424 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34454 0.34598 0.35091 0.38699 0.40019 Eigenvalues --- 0.40568 0.460471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D29 D24 R7 1 0.63622 -0.54846 0.14290 -0.14290 -0.14124 R4 R11 R9 D32 D27 1 -0.14124 0.13982 0.13982 0.13706 -0.13706 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00439 0.00111 0.00683 -0.12156 2 R2 -0.00553 0.00126 0.00000 0.00578 3 R3 0.67606 0.63622 -0.02402 0.00943 4 R4 -0.05205 -0.14124 0.00000 0.01699 5 R5 -0.00553 0.00126 0.00000 0.01902 6 R6 -0.00439 0.00111 -0.00258 0.02132 7 R7 -0.05205 -0.14124 0.00000 0.03529 8 R8 -0.00146 -0.01654 0.00000 0.04860 9 R9 0.04278 0.13982 -0.00539 0.05379 10 R10 -0.00146 -0.01654 0.00000 0.05653 11 R11 0.04278 0.13982 -0.00618 0.05719 12 R12 -0.50832 -0.54846 0.00000 0.06099 13 R13 0.00152 0.00325 0.00025 0.06367 14 R14 0.00076 0.00058 0.00032 0.06876 15 R15 0.00076 0.00058 0.00000 0.07379 16 R16 0.00152 0.00325 0.00000 0.07773 17 A1 0.01958 0.00546 0.00097 0.07829 18 A2 -0.02518 -0.01272 -0.00067 0.07935 19 A3 0.01341 0.01160 0.00000 0.07960 20 A4 -0.01636 0.04187 0.00061 0.08594 21 A5 0.02052 0.01221 0.00011 0.08711 22 A6 -0.09586 -0.10236 0.00000 0.09292 23 A7 -0.01636 0.04187 0.00494 0.13228 24 A8 -0.02518 -0.01272 0.00000 0.13518 25 A9 -0.09586 -0.10236 0.00000 0.15603 26 A10 0.01958 0.00546 -0.00033 0.15659 27 A11 0.02052 0.01221 0.00000 0.18114 28 A12 0.01341 0.01160 0.00243 0.24568 29 A13 0.00761 -0.02428 -0.00064 0.34424 30 A14 -0.00172 0.04503 0.00000 0.34437 31 A15 -0.00784 -0.01899 0.00000 0.34437 32 A16 0.00761 -0.02428 -0.00019 0.34439 33 A17 -0.00172 0.04503 0.00000 0.34441 34 A18 -0.00784 -0.01899 0.00000 0.34441 35 A19 0.13070 0.11916 -0.00005 0.34441 36 A20 -0.02300 -0.01917 -0.00050 0.34454 37 A21 -0.00542 -0.02222 0.00000 0.34598 38 A22 0.02171 0.03167 -0.00172 0.35091 39 A23 -0.02409 -0.01702 0.00000 0.38699 40 A24 -0.01366 -0.00235 -0.00324 0.40019 41 A25 0.13070 0.11916 0.00000 0.40568 42 A26 -0.00542 -0.02222 -0.00109 0.46047 43 A27 -0.02300 -0.01917 0.000001000.00000 44 A28 -0.02409 -0.01702 0.000001000.00000 45 A29 0.02171 0.03167 0.000001000.00000 46 A30 -0.01366 -0.00235 0.000001000.00000 47 D1 0.01012 0.01118 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00352 0.00483 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01012 -0.01118 0.000001000.00000 52 D6 -0.00660 -0.00635 0.000001000.00000 53 D7 0.00660 0.00635 0.000001000.00000 54 D8 -0.00352 -0.00483 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00281 0.01394 0.000001000.00000 57 D11 0.00855 0.00742 0.000001000.00000 58 D12 0.15676 0.10006 0.000001000.00000 59 D13 0.16813 0.09354 0.000001000.00000 60 D14 0.08130 0.08766 0.000001000.00000 61 D15 0.09267 0.08114 0.000001000.00000 62 D16 -0.08130 -0.08766 0.000001000.00000 63 D17 -0.09267 -0.08114 0.000001000.00000 64 D18 -0.15676 -0.10006 0.000001000.00000 65 D19 -0.16813 -0.09354 0.000001000.00000 66 D20 0.00281 -0.01394 0.000001000.00000 67 D21 -0.00855 -0.00742 0.000001000.00000 68 D22 -0.02723 -0.03493 0.000001000.00000 69 D23 0.02175 0.01252 0.000001000.00000 70 D24 -0.12984 -0.14290 0.000001000.00000 71 D25 -0.03675 -0.02909 0.000001000.00000 72 D26 0.01223 0.01837 0.000001000.00000 73 D27 -0.13936 -0.13706 0.000001000.00000 74 D28 0.02723 0.03493 0.000001000.00000 75 D29 0.12984 0.14290 0.000001000.00000 76 D30 -0.02175 -0.01252 0.000001000.00000 77 D31 0.03675 0.02909 0.000001000.00000 78 D32 0.13936 0.13706 0.000001000.00000 79 D33 -0.01223 -0.01837 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00924 0.00835 0.000001000.00000 82 D36 0.00560 0.00907 0.000001000.00000 83 D37 -0.00560 -0.00907 0.000001000.00000 84 D38 -0.01484 -0.00072 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00924 -0.00835 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01484 0.00072 0.000001000.00000 RFO step: Lambda0=3.824036820D-04 Lambda=-2.05351246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.05492160 RMS(Int)= 0.00182116 Iteration 2 RMS(Cart)= 0.00258480 RMS(Int)= 0.00037333 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00037333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037333 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 -0.00044 0.00000 -0.00140 -0.00140 2.02967 R2 2.02728 -0.00031 0.00000 -0.00068 -0.00068 2.02661 R3 4.78037 -0.00658 0.00000 -0.21188 -0.21188 4.56849 R4 2.58338 -0.00279 0.00000 0.00353 0.00353 2.58692 R5 2.02728 -0.00031 0.00000 -0.00068 -0.00068 2.02661 R6 2.03108 -0.00044 0.00000 -0.00140 -0.00140 2.02967 R7 2.58338 -0.00279 0.00000 0.00353 0.00353 2.58692 R8 2.03463 -0.00080 0.00000 0.00009 0.00009 2.03471 R9 2.59940 0.00263 0.00000 0.00476 0.00476 2.60416 R10 2.03463 -0.00080 0.00000 0.00009 0.00009 2.03471 R11 2.59940 0.00263 0.00000 0.00476 0.00476 2.60416 R12 4.57233 -0.01147 0.00000 -0.15835 -0.15836 4.41398 R13 2.02603 -0.00030 0.00000 0.00010 0.00010 2.02612 R14 2.02957 -0.00044 0.00000 -0.00054 -0.00054 2.02903 R15 2.02957 -0.00044 0.00000 -0.00054 -0.00054 2.02903 R16 2.02603 -0.00030 0.00000 0.00010 0.00010 2.02612 A1 2.01401 0.00124 0.00000 0.00827 0.00690 2.02091 A2 1.67147 -0.00611 0.00000 -0.06228 -0.06239 1.60908 A3 2.09447 0.00026 0.00000 0.00140 0.00220 2.09667 A4 1.76109 -0.00122 0.00000 -0.02121 -0.02154 1.73955 A5 2.10884 0.00007 0.00000 0.00221 0.00230 2.11114 A6 1.62137 0.00300 0.00000 0.04959 0.04966 1.67103 A7 1.76109 -0.00122 0.00000 -0.02121 -0.02154 1.73955 A8 1.67147 -0.00611 0.00000 -0.06228 -0.06239 1.60908 A9 1.62137 0.00300 0.00000 0.04959 0.04966 1.67103 A10 2.01401 0.00124 0.00000 0.00827 0.00690 2.02091 A11 2.10884 0.00007 0.00000 0.00221 0.00230 2.11114 A12 2.09447 0.00026 0.00000 0.00140 0.00220 2.09667 A13 2.05410 -0.00051 0.00000 0.00216 0.00190 2.05600 A14 2.16083 0.00026 0.00000 -0.00955 -0.00976 2.15107 A15 2.04787 -0.00029 0.00000 0.00001 -0.00021 2.04766 A16 2.05410 -0.00051 0.00000 0.00216 0.00190 2.05600 A17 2.16083 0.00026 0.00000 -0.00955 -0.00976 2.15107 A18 2.04787 -0.00029 0.00000 0.00001 -0.00021 2.04766 A19 1.66117 0.00379 0.00000 0.03899 0.03905 1.70022 A20 2.10873 -0.00040 0.00000 -0.00104 -0.00168 2.10706 A21 2.09560 -0.00012 0.00000 -0.00246 -0.00218 2.09342 A22 1.68625 0.00138 0.00000 0.01307 0.01293 1.69917 A23 1.64494 -0.00379 0.00000 -0.03107 -0.03108 1.61386 A24 2.03384 0.00003 0.00000 -0.00369 -0.00365 2.03019 A25 1.66117 0.00379 0.00000 0.03899 0.03905 1.70022 A26 2.09560 -0.00012 0.00000 -0.00246 -0.00218 2.09342 A27 2.10873 -0.00040 0.00000 -0.00104 -0.00168 2.10706 A28 1.64494 -0.00379 0.00000 -0.03107 -0.03108 1.61386 A29 1.68625 0.00138 0.00000 0.01307 0.01293 1.69917 A30 2.03384 0.00003 0.00000 -0.00369 -0.00365 2.03019 D1 2.04700 -0.00061 0.00000 -0.01266 -0.01147 2.03553 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10408 0.00002 0.00000 -0.00135 -0.00042 -2.10450 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04700 0.00061 0.00000 0.01266 0.01147 -2.03553 D6 2.13211 0.00063 0.00000 0.01132 0.01105 2.14315 D7 -2.13211 -0.00063 0.00000 -0.01132 -0.01105 -2.14315 D8 2.10408 -0.00002 0.00000 0.00135 0.00042 2.10450 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07422 -0.00154 0.00000 -0.00264 -0.00267 -3.07689 D11 0.28909 0.00139 0.00000 0.03686 0.03682 0.32591 D12 -0.33204 0.00329 0.00000 0.03368 0.03361 -0.29843 D13 3.03127 0.00622 0.00000 0.07318 0.07309 3.10436 D14 1.49222 0.00375 0.00000 0.04027 0.04025 1.53247 D15 -1.42766 0.00668 0.00000 0.07977 0.07974 -1.34792 D16 -1.49222 -0.00375 0.00000 -0.04027 -0.04025 -1.53247 D17 1.42766 -0.00668 0.00000 -0.07977 -0.07974 1.34792 D18 0.33204 -0.00329 0.00000 -0.03368 -0.03361 0.29843 D19 -3.03127 -0.00622 0.00000 -0.07318 -0.07309 -3.10436 D20 3.07422 0.00154 0.00000 0.00264 0.00267 3.07689 D21 -0.28909 -0.00139 0.00000 -0.03686 -0.03682 -0.32591 D22 -1.44872 0.00629 0.00000 0.08538 0.08539 -1.36333 D23 0.26094 0.00410 0.00000 0.07194 0.07194 0.33288 D24 3.07377 0.00238 0.00000 0.04577 0.04574 3.11950 D25 1.47188 0.00334 0.00000 0.04626 0.04634 1.51822 D26 -3.10164 0.00115 0.00000 0.03283 0.03289 -3.06876 D27 -0.28881 -0.00057 0.00000 0.00665 0.00668 -0.28213 D28 1.44872 -0.00629 0.00000 -0.08538 -0.08539 1.36333 D29 -3.07377 -0.00238 0.00000 -0.04577 -0.04574 -3.11950 D30 -0.26094 -0.00410 0.00000 -0.07194 -0.07194 -0.33288 D31 -1.47188 -0.00334 0.00000 -0.04626 -0.04634 -1.51822 D32 0.28881 0.00057 0.00000 -0.00665 -0.00668 0.28213 D33 3.10164 -0.00115 0.00000 -0.03283 -0.03289 3.06876 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.10739 0.00016 0.00000 0.00167 0.00206 -2.10533 D36 2.12754 0.00057 0.00000 0.00880 0.00932 2.13686 D37 -2.12754 -0.00057 0.00000 -0.00880 -0.00932 -2.13686 D38 2.04826 -0.00041 0.00000 -0.00713 -0.00726 2.04100 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.10739 -0.00016 0.00000 -0.00167 -0.00206 2.10533 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.04826 0.00041 0.00000 0.00713 0.00726 -2.04100 Item Value Threshold Converged? Maximum Force 0.011468 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.168856 0.001800 NO RMS Displacement 0.055958 0.001200 NO Predicted change in Energy=-9.040187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334240 0.268398 -0.579310 2 1 0 1.093248 0.146766 0.170832 3 1 0 0.029457 1.277756 -0.775319 4 6 0 -1.415728 -0.394183 0.951412 5 1 0 -1.981280 0.516441 0.983502 6 1 0 -0.716238 -0.538350 1.753616 7 6 0 -1.845209 -1.464280 0.213558 8 1 0 -2.592109 -1.286420 -0.541320 9 6 0 0.103067 -0.726615 -1.490627 10 1 0 -0.623654 -0.541115 -2.263156 11 6 0 0.511826 -2.029708 -1.306465 12 6 0 -1.178953 -2.669879 0.172485 13 1 0 -0.474218 -2.919297 0.943204 14 1 0 -1.562737 -3.488502 -0.403825 15 1 0 0.326764 -2.773091 -2.056599 16 1 0 1.283484 -2.253788 -0.594284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074058 0.000000 3 H 1.072435 1.818238 0.000000 4 C 2.417542 2.682702 2.804557 0.000000 5 H 2.804557 3.201533 2.777790 1.072435 0.000000 6 H 2.682702 2.499766 3.201533 1.074058 1.818238 7 C 2.894962 3.351391 3.465690 1.368938 2.129457 8 H 3.313973 4.017840 3.674556 2.099574 2.438955 9 C 1.368938 2.122192 2.129457 2.894962 3.465690 10 H 2.099574 3.056997 2.438955 3.313973 3.674556 11 C 2.416937 2.693974 3.384393 3.389457 4.235848 12 C 3.389457 3.618893 4.235848 2.416937 3.384393 13 H 3.623955 3.529058 4.563142 2.694942 3.751954 14 H 4.212317 4.538685 5.038880 3.381286 4.259041 15 H 3.381286 3.751601 4.259041 4.212317 5.038880 16 H 2.694942 2.526708 3.751954 3.623955 4.563142 6 7 8 9 10 6 H 0.000000 7 C 2.122192 0.000000 8 H 3.056997 1.076724 0.000000 9 C 3.351391 2.691501 2.911793 0.000000 10 H 4.017840 2.911793 2.719378 1.076724 0.000000 11 C 3.618893 2.861083 3.282124 1.378061 2.102494 12 C 2.693974 1.378061 2.102494 2.861083 3.282124 13 H 2.526708 2.128162 3.058685 3.326357 3.994850 14 H 3.751601 2.135048 2.434682 3.403537 3.609166 15 H 4.538685 3.403537 3.609166 2.135048 2.434682 16 H 3.529058 3.326357 3.994850 2.128162 3.058685 11 12 13 14 15 11 C 0.000000 12 C 2.335775 0.000000 13 H 2.612405 1.073717 0.000000 14 H 2.691961 1.072179 1.823007 0.000000 15 H 1.072179 2.691961 3.108338 2.610304 0.000000 16 H 1.073717 2.612405 2.428227 3.108338 1.823007 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 0.192143 -1.207820 1.208771 2 1 0 1.264076 -1.261398 1.249883 3 1 0 -0.328269 -2.128060 1.388895 4 6 0 0.192143 -1.207820 -1.208771 5 1 0 -0.328269 -2.128060 -1.388895 6 1 0 1.264076 -1.261398 -1.249883 7 6 0 -0.441369 -0.002047 -1.345750 8 1 0 -1.517999 0.000835 -1.359689 9 6 0 -0.441369 -0.002047 1.345750 10 1 0 -1.517999 0.000835 1.359689 11 6 0 0.192143 1.208771 1.167888 12 6 0 0.192143 1.208771 -1.167888 13 1 0 1.263387 1.265056 -1.214113 14 1 0 -0.338701 2.130145 -1.305152 15 1 0 -0.338701 2.130145 1.305152 16 1 0 1.263387 1.265056 1.214113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4819305 3.4518419 2.2640234 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 225.2866504723 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 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) = -231.592858634 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0020 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 -0.006472803 -0.003997928 0.001511732 2 1 -0.000646092 -0.000278103 0.000291784 3 1 -0.002747821 -0.000687297 0.001351609 4 6 0.003282436 -0.000304355 -0.007021319 5 1 0.001643439 0.000975342 -0.002489491 6 1 0.000408794 0.000121303 -0.000630941 7 6 -0.005825834 -0.000302794 0.011638800 8 1 -0.002486841 -0.000953388 0.003297264 9 6 0.011068332 0.006093752 -0.003138774 10 1 0.003520008 0.001320953 -0.001957015 11 6 -0.016574607 -0.006650169 0.012472735 12 6 0.014866720 0.005254289 -0.015029455 13 1 -0.001534662 -0.000862374 0.000816627 14 1 -0.000358152 -0.000143331 0.000674953 15 1 0.000692748 0.000254566 -0.000244284 16 1 0.001164335 0.000159532 -0.001544225 ------------------------------------------------------------------- Cartesian Forces: Max 0.016574607 RMS 0.005541270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009544609 RMS 0.002246069 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 --- -0.11955 0.00580 0.01170 0.01627 0.01914 Eigenvalues --- 0.02148 0.03646 0.04997 0.05359 0.05702 Eigenvalues --- 0.05973 0.06137 0.06307 0.06688 0.07173 Eigenvalues --- 0.07873 0.07926 0.08001 0.08055 0.08824 Eigenvalues --- 0.08881 0.09003 0.13332 0.14122 0.15463 Eigenvalues --- 0.15515 0.18406 0.24566 0.34425 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34455 0.34598 0.35095 0.38591 0.40065 Eigenvalues --- 0.40519 0.461081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R11 R9 R7 1 0.60817 -0.57620 0.14044 0.14044 -0.13921 R4 D32 D27 D29 D24 1 -0.13921 0.13419 -0.13419 0.13400 -0.13400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00453 0.00095 0.00776 -0.11955 2 R2 -0.00564 0.00118 0.00000 0.00580 3 R3 0.66521 0.60817 -0.01792 0.01170 4 R4 -0.05193 -0.13921 0.00000 0.01627 5 R5 -0.00564 0.00118 0.00000 0.01914 6 R6 -0.00453 0.00095 -0.00101 0.02148 7 R7 -0.05193 -0.13921 0.00000 0.03646 8 R8 -0.00151 -0.01628 0.00000 0.04997 9 R9 0.04278 0.14044 -0.00138 0.05359 10 R10 -0.00151 -0.01628 0.00000 0.05702 11 R11 0.04278 0.14044 -0.00482 0.05973 12 R12 -0.51785 -0.57620 0.00000 0.06137 13 R13 0.00146 0.00331 0.00099 0.06307 14 R14 0.00067 0.00055 -0.00002 0.06688 15 R15 0.00067 0.00055 0.00000 0.07173 16 R16 0.00146 0.00331 0.00000 0.07873 17 A1 0.01778 0.00651 -0.00008 0.07926 18 A2 -0.02855 -0.02176 -0.00040 0.08001 19 A3 0.01103 0.01010 0.00000 0.08055 20 A4 -0.01776 0.03751 0.00038 0.08824 21 A5 0.02055 0.01256 -0.00013 0.08881 22 A6 -0.09257 -0.09622 0.00000 0.09003 23 A7 -0.01776 0.03751 0.00390 0.13332 24 A8 -0.02855 -0.02176 0.00000 0.14122 25 A9 -0.09257 -0.09622 0.00000 0.15463 26 A10 0.01778 0.00651 -0.00053 0.15515 27 A11 0.02055 0.01256 0.00000 0.18406 28 A12 0.01103 0.01010 0.00100 0.24566 29 A13 0.00725 -0.02364 -0.00027 0.34425 30 A14 -0.00241 0.04388 0.00000 0.34437 31 A15 -0.00771 -0.01938 0.00000 0.34437 32 A16 0.00725 -0.02364 -0.00010 0.34439 33 A17 -0.00241 0.04388 0.00000 0.34441 34 A18 -0.00771 -0.01938 0.00000 0.34441 35 A19 0.13265 0.12100 -0.00003 0.34441 36 A20 -0.02679 -0.02111 -0.00012 0.34455 37 A21 -0.00492 -0.02260 0.00000 0.34598 38 A22 0.02256 0.03391 -0.00119 0.35095 39 A23 -0.02602 -0.02077 0.00000 0.38591 40 A24 -0.01414 -0.00375 -0.00351 0.40065 41 A25 0.13265 0.12100 0.00000 0.40519 42 A26 -0.00492 -0.02260 -0.00217 0.46108 43 A27 -0.02679 -0.02111 0.000001000.00000 44 A28 -0.02602 -0.02077 0.000001000.00000 45 A29 0.02256 0.03391 0.000001000.00000 46 A30 -0.01414 -0.00375 0.000001000.00000 47 D1 0.00991 0.00690 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00245 0.00283 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00991 -0.00690 0.000001000.00000 52 D6 -0.00746 -0.00407 0.000001000.00000 53 D7 0.00746 0.00407 0.000001000.00000 54 D8 -0.00245 -0.00283 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00335 0.01157 0.000001000.00000 57 D11 0.01062 0.01110 0.000001000.00000 58 D12 0.15893 0.10665 0.000001000.00000 59 D13 0.17290 0.10618 0.000001000.00000 60 D14 0.08317 0.09249 0.000001000.00000 61 D15 0.09714 0.09202 0.000001000.00000 62 D16 -0.08317 -0.09249 0.000001000.00000 63 D17 -0.09714 -0.09202 0.000001000.00000 64 D18 -0.15893 -0.10665 0.000001000.00000 65 D19 -0.17290 -0.10618 0.000001000.00000 66 D20 0.00335 -0.01157 0.000001000.00000 67 D21 -0.01062 -0.01110 0.000001000.00000 68 D22 -0.02165 -0.02171 0.000001000.00000 69 D23 0.02604 0.02158 0.000001000.00000 70 D24 -0.12630 -0.13400 0.000001000.00000 71 D25 -0.03348 -0.02189 0.000001000.00000 72 D26 0.01422 0.02139 0.000001000.00000 73 D27 -0.13812 -0.13419 0.000001000.00000 74 D28 0.02165 0.02171 0.000001000.00000 75 D29 0.12630 0.13400 0.000001000.00000 76 D30 -0.02604 -0.02158 0.000001000.00000 77 D31 0.03348 0.02189 0.000001000.00000 78 D32 0.13812 0.13419 0.000001000.00000 79 D33 -0.01422 -0.02139 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00727 0.01126 0.000001000.00000 82 D36 0.00885 0.01466 0.000001000.00000 83 D37 -0.00885 -0.01466 0.000001000.00000 84 D38 -0.01611 -0.00340 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00727 -0.01126 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01611 0.00340 0.000001000.00000 RFO step: Lambda0=5.011474650D-04 Lambda=-1.33626081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.04821399 RMS(Int)= 0.00359571 Iteration 2 RMS(Cart)= 0.00510624 RMS(Int)= 0.00026891 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00026887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026887 ClnCor: largest displacement from symmetrization is 8.80D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02967 -0.00022 0.00000 -0.00103 -0.00103 2.02865 R2 2.02661 -0.00011 0.00000 -0.00031 -0.00031 2.02630 R3 4.56849 -0.00426 0.00000 -0.23272 -0.23272 4.33577 R4 2.58692 -0.00360 0.00000 0.00371 0.00371 2.59063 R5 2.02661 -0.00011 0.00000 -0.00031 -0.00031 2.02630 R6 2.02967 -0.00022 0.00000 -0.00103 -0.00103 2.02865 R7 2.58692 -0.00360 0.00000 0.00371 0.00371 2.59063 R8 2.03471 -0.00074 0.00000 0.00025 0.00025 2.03496 R9 2.60416 0.00173 0.00000 -0.00117 -0.00117 2.60299 R10 2.03471 -0.00074 0.00000 0.00025 0.00025 2.03496 R11 2.60416 0.00173 0.00000 -0.00117 -0.00117 2.60299 R12 4.41398 -0.00954 0.00000 -0.14118 -0.14118 4.27280 R13 2.02612 -0.00013 0.00000 0.00030 0.00030 2.02642 R14 2.02903 -0.00022 0.00000 -0.00018 -0.00018 2.02885 R15 2.02903 -0.00022 0.00000 -0.00018 -0.00018 2.02885 R16 2.02612 -0.00013 0.00000 0.00030 0.00030 2.02642 A1 2.02091 0.00058 0.00000 0.00229 0.00189 2.02280 A2 1.60908 -0.00384 0.00000 -0.04472 -0.04467 1.56441 A3 2.09667 0.00004 0.00000 -0.00317 -0.00248 2.09419 A4 1.73955 0.00001 0.00000 -0.00616 -0.00645 1.73311 A5 2.11114 -0.00015 0.00000 -0.00158 -0.00189 2.10925 A6 1.67103 0.00231 0.00000 0.05471 0.05478 1.72581 A7 1.73955 0.00001 0.00000 -0.00616 -0.00645 1.73311 A8 1.60908 -0.00384 0.00000 -0.04472 -0.04467 1.56441 A9 1.67103 0.00231 0.00000 0.05471 0.05478 1.72581 A10 2.02091 0.00058 0.00000 0.00229 0.00189 2.02280 A11 2.11114 -0.00015 0.00000 -0.00158 -0.00189 2.10925 A12 2.09667 0.00004 0.00000 -0.00317 -0.00248 2.09419 A13 2.05600 -0.00041 0.00000 0.00164 0.00132 2.05732 A14 2.15107 -0.00029 0.00000 -0.01507 -0.01530 2.13577 A15 2.04766 0.00019 0.00000 0.00376 0.00344 2.05109 A16 2.05600 -0.00041 0.00000 0.00164 0.00132 2.05732 A17 2.15107 -0.00029 0.00000 -0.01507 -0.01530 2.13577 A18 2.04766 0.00019 0.00000 0.00376 0.00344 2.05109 A19 1.70022 0.00310 0.00000 0.03701 0.03710 1.73732 A20 2.10706 -0.00052 0.00000 -0.00286 -0.00374 2.10331 A21 2.09342 -0.00024 0.00000 -0.00416 -0.00410 2.08932 A22 1.69917 0.00154 0.00000 0.02008 0.01989 1.71907 A23 1.61386 -0.00242 0.00000 -0.02143 -0.02136 1.59250 A24 2.03019 -0.00005 0.00000 -0.00583 -0.00582 2.02437 A25 1.70022 0.00310 0.00000 0.03701 0.03710 1.73732 A26 2.09342 -0.00024 0.00000 -0.00416 -0.00410 2.08932 A27 2.10706 -0.00052 0.00000 -0.00286 -0.00374 2.10331 A28 1.61386 -0.00242 0.00000 -0.02143 -0.02136 1.59250 A29 1.69917 0.00154 0.00000 0.02008 0.01989 1.71907 A30 2.03019 -0.00005 0.00000 -0.00583 -0.00582 2.02437 D1 2.03553 -0.00021 0.00000 -0.00783 -0.00742 2.02812 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10450 0.00026 0.00000 0.00376 0.00443 -2.10007 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03553 0.00021 0.00000 0.00783 0.00742 -2.02812 D6 2.14315 0.00047 0.00000 0.01158 0.01185 2.15500 D7 -2.14315 -0.00047 0.00000 -0.01158 -0.01185 -2.15500 D8 2.10450 -0.00026 0.00000 -0.00376 -0.00443 2.10007 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07689 -0.00005 0.00000 0.01637 0.01641 -3.06047 D11 0.32591 0.00223 0.00000 0.05923 0.05919 0.38509 D12 -0.29843 0.00157 0.00000 0.00894 0.00891 -0.28952 D13 3.10436 0.00385 0.00000 0.05181 0.05169 -3.12714 D14 1.53247 0.00305 0.00000 0.03660 0.03663 1.56910 D15 -1.34792 0.00533 0.00000 0.07946 0.07940 -1.26852 D16 -1.53247 -0.00305 0.00000 -0.03660 -0.03663 -1.56910 D17 1.34792 -0.00533 0.00000 -0.07946 -0.07940 1.26852 D18 0.29843 -0.00157 0.00000 -0.00894 -0.00891 0.28952 D19 -3.10436 -0.00385 0.00000 -0.05181 -0.05169 3.12714 D20 3.07689 0.00005 0.00000 -0.01637 -0.01641 3.06047 D21 -0.32591 -0.00223 0.00000 -0.05923 -0.05919 -0.38509 D22 -1.36333 0.00492 0.00000 0.08881 0.08876 -1.27457 D23 0.33288 0.00389 0.00000 0.08494 0.08490 0.41777 D24 3.11950 0.00124 0.00000 0.04188 0.04188 -3.12180 D25 1.51822 0.00257 0.00000 0.04586 0.04585 1.56407 D26 -3.06876 0.00154 0.00000 0.04199 0.04199 -3.02677 D27 -0.28213 -0.00111 0.00000 -0.00108 -0.00103 -0.28316 D28 1.36333 -0.00492 0.00000 -0.08881 -0.08876 1.27457 D29 -3.11950 -0.00124 0.00000 -0.04188 -0.04188 3.12180 D30 -0.33288 -0.00389 0.00000 -0.08494 -0.08490 -0.41777 D31 -1.51822 -0.00257 0.00000 -0.04586 -0.04585 -1.56407 D32 0.28213 0.00111 0.00000 0.00108 0.00103 0.28316 D33 3.06876 -0.00154 0.00000 -0.04199 -0.04199 3.02677 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.10533 0.00028 0.00000 0.00331 0.00362 -2.10171 D36 2.13686 0.00055 0.00000 0.01051 0.01109 2.14795 D37 -2.13686 -0.00055 0.00000 -0.01051 -0.01109 -2.14795 D38 2.04100 -0.00028 0.00000 -0.00720 -0.00747 2.03353 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.10533 -0.00028 0.00000 -0.00331 -0.00362 2.10171 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.04100 0.00028 0.00000 0.00720 0.00747 -2.03353 Item Value Threshold Converged? Maximum Force 0.009545 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.154347 0.001800 NO RMS Displacement 0.050832 0.001200 NO Predicted change in Energy=-6.207671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287117 0.247885 -0.544812 2 1 0 1.011571 0.112959 0.235825 3 1 0 -0.018596 1.258754 -0.730422 4 6 0 -1.373706 -0.380943 0.907934 5 1 0 -1.930280 0.534943 0.941757 6 1 0 -0.639331 -0.512113 1.679893 7 6 0 -1.851626 -1.469192 0.224793 8 1 0 -2.641895 -1.308426 -0.488823 9 6 0 0.115623 -0.724343 -1.495988 10 1 0 -0.564414 -0.521840 -2.306026 11 6 0 0.481390 -2.035424 -1.284741 12 6 0 -1.155312 -2.655119 0.146906 13 1 0 -0.433504 -2.899006 0.903330 14 1 0 -1.549023 -3.481996 -0.410924 15 1 0 0.317018 -2.775467 -2.043177 16 1 0 1.236930 -2.266539 -0.557823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.072272 1.818714 0.000000 4 C 2.294390 2.526898 2.684984 0.000000 5 H 2.684984 3.054652 2.640951 1.072272 0.000000 6 H 2.526898 2.280685 3.054652 1.073514 1.818714 7 C 2.848660 3.271271 3.422590 1.370903 2.129972 8 H 3.317280 3.986635 3.678380 2.102251 2.439460 9 C 1.370903 2.122021 2.129972 2.848660 3.422590 10 H 2.102251 3.057401 2.439460 3.317280 3.678380 11 C 2.408056 2.684913 3.377701 3.314590 4.168961 12 C 3.314590 3.516468 4.168961 2.408056 3.377701 13 H 3.538267 3.406719 4.486453 2.687869 3.746175 14 H 4.159489 4.460787 4.991893 3.374411 4.255690 15 H 3.374411 3.744230 4.255690 4.159489 4.991893 16 H 2.687869 2.518466 3.746175 3.538267 4.486453 6 7 8 9 10 6 H 0.000000 7 C 2.122021 0.000000 8 H 3.057401 1.076857 0.000000 9 C 3.271271 2.717711 2.993232 0.000000 10 H 3.986635 2.993232 2.869994 1.076857 0.000000 11 C 3.516468 2.835890 3.304076 1.377440 2.104201 12 C 2.684913 1.377440 2.104201 2.835890 3.304076 13 H 2.518466 2.125053 3.056964 3.284422 3.996001 14 H 3.744230 2.132389 2.434100 3.398979 3.650122 15 H 4.460787 3.398979 3.650122 2.132389 2.434100 16 H 3.406719 3.284422 3.996001 2.125053 3.056964 11 12 13 14 15 11 C 0.000000 12 C 2.261069 0.000000 13 H 2.523977 1.073623 0.000000 14 H 2.641724 1.072337 1.819759 0.000000 15 H 1.072337 2.641724 3.043099 2.577895 0.000000 16 H 1.073623 2.523977 2.307668 3.043099 1.819759 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 0.188706 -1.203482 1.147195 2 1 0 1.260862 -1.257017 1.140343 3 1 0 -0.325296 -2.128438 1.320475 4 6 0 0.188706 -1.203482 -1.147195 5 1 0 -0.325296 -2.128438 -1.320475 6 1 0 1.260862 -1.257017 -1.140343 7 6 0 -0.436012 -0.001692 -1.358856 8 1 0 -1.510170 0.000862 -1.434997 9 6 0 -0.436012 -0.001692 1.358856 10 1 0 -1.510170 0.000862 1.434997 11 6 0 0.188706 1.204516 1.130534 12 6 0 0.188706 1.204516 -1.130534 13 1 0 1.260567 1.261414 -1.153834 14 1 0 -0.334366 2.127126 -1.288947 15 1 0 -0.334366 2.127126 1.288947 16 1 0 1.260567 1.261414 1.153834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5149697 3.5943647 2.3276529 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 227.1691588891 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= 5.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 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") 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) = -231.598620092 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.007189593 -0.001873856 0.003051936 2 1 0.001498528 0.000755017 -0.001529984 3 1 -0.000632848 0.000046121 0.000256704 4 6 0.003885861 0.002319582 -0.006635927 5 1 0.000247358 0.000379388 -0.000513224 6 1 -0.001773911 -0.000484009 0.001332466 7 6 -0.004186859 -0.001301915 0.008594805 8 1 -0.001559803 -0.000682066 0.002806071 9 6 0.008595861 0.003537936 -0.002586429 10 1 0.002917641 0.001013205 -0.001110415 11 6 -0.012262949 -0.005478199 0.008095207 12 6 0.010182242 0.003020101 -0.011537932 13 1 -0.001624102 -0.000957064 0.001036616 14 1 -0.000449476 -0.000506414 0.000787326 15 1 0.000944199 0.000021265 -0.000431743 16 1 0.001407850 0.000190908 -0.001615477 ------------------------------------------------------------------- Cartesian Forces: Max 0.012262949 RMS 0.004211285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005530622 RMS 0.001436906 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 --- -0.11823 0.00580 0.01373 0.01542 0.01933 Eigenvalues --- 0.02178 0.03788 0.05081 0.05227 0.05875 Eigenvalues --- 0.06162 0.06190 0.06418 0.06600 0.06903 Eigenvalues --- 0.07942 0.08025 0.08072 0.08153 0.08780 Eigenvalues --- 0.09076 0.09167 0.13478 0.14799 0.15281 Eigenvalues --- 0.15322 0.18695 0.24600 0.34425 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34442 Eigenvalues --- 0.34457 0.34598 0.35118 0.38495 0.40042 Eigenvalues --- 0.40476 0.461871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R7 R4 R11 1 0.59463 -0.58749 0.13966 0.13966 -0.13946 R9 D32 D27 D29 D24 1 -0.13946 -0.13286 0.13286 -0.12786 0.12786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00478 -0.00095 -0.00606 -0.11823 2 R2 -0.00587 -0.00101 0.00000 0.00580 3 R3 0.65060 -0.58749 -0.01105 0.01373 4 R4 -0.05212 0.13966 0.00000 0.01542 5 R5 -0.00587 -0.00101 0.00000 0.01933 6 R6 -0.00478 -0.00095 -0.00091 0.02178 7 R7 -0.05212 0.13966 0.00000 0.03788 8 R8 -0.00164 0.01599 0.00000 0.05081 9 R9 0.04233 -0.13946 -0.00004 0.05227 10 R10 -0.00164 0.01599 0.00000 0.05875 11 R11 0.04233 -0.13946 0.00006 0.06162 12 R12 -0.52907 0.59463 0.00000 0.06190 13 R13 0.00129 -0.00321 0.00067 0.06418 14 R14 0.00049 -0.00059 -0.00054 0.06600 15 R15 0.00049 -0.00059 0.00000 0.06903 16 R16 0.00129 -0.00321 0.00000 0.07942 17 A1 0.01722 -0.00735 -0.00014 0.08025 18 A2 -0.03277 0.02833 -0.00025 0.08072 19 A3 0.01101 -0.01000 0.00000 0.08153 20 A4 -0.01905 -0.03567 0.00000 0.08780 21 A5 0.02267 -0.01379 0.00107 0.09076 22 A6 -0.08832 0.09185 -0.00006 0.09167 23 A7 -0.01905 -0.03567 0.00289 0.13478 24 A8 -0.03277 0.02833 0.00000 0.14799 25 A9 -0.08832 0.09185 0.00000 0.15281 26 A10 0.01722 -0.00735 -0.00040 0.15322 27 A11 0.02267 -0.01379 0.00000 0.18695 28 A12 0.01101 -0.01000 0.00254 0.24600 29 A13 0.00673 0.02274 -0.00006 0.34425 30 A14 -0.00366 -0.04111 0.00000 0.34437 31 A15 -0.00744 0.01852 0.00000 0.34437 32 A16 0.00673 0.02274 -0.00019 0.34440 33 A17 -0.00366 -0.04111 0.00000 0.34441 34 A18 -0.00744 0.01852 0.00000 0.34441 35 A19 0.13585 -0.12127 -0.00027 0.34442 36 A20 -0.03171 0.02425 0.00026 0.34457 37 A21 -0.00539 0.02384 0.00000 0.34598 38 A22 0.02348 -0.03632 -0.00176 0.35118 39 A23 -0.02836 0.02249 0.00000 0.38495 40 A24 -0.01511 0.00564 -0.00101 0.40042 41 A25 0.13585 -0.12127 0.00000 0.40476 42 A26 -0.00539 0.02384 0.00090 0.46187 43 A27 -0.03171 0.02425 0.000001000.00000 44 A28 -0.02836 0.02249 0.000001000.00000 45 A29 0.02348 -0.03632 0.000001000.00000 46 A30 -0.01511 0.00564 0.000001000.00000 47 D1 0.01021 -0.00501 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00204 -0.00259 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01021 0.00501 0.000001000.00000 52 D6 -0.00817 0.00242 0.000001000.00000 53 D7 0.00817 -0.00242 0.000001000.00000 54 D8 -0.00204 0.00259 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00237 -0.00970 0.000001000.00000 57 D11 0.01543 -0.01397 0.000001000.00000 58 D12 0.16061 -0.10875 0.000001000.00000 59 D13 0.17841 -0.11301 0.000001000.00000 60 D14 0.08609 -0.09525 0.000001000.00000 61 D15 0.10390 -0.09952 0.000001000.00000 62 D16 -0.08609 0.09525 0.000001000.00000 63 D17 -0.10390 0.09952 0.000001000.00000 64 D18 -0.16061 0.10875 0.000001000.00000 65 D19 -0.17841 0.11301 0.000001000.00000 66 D20 0.00237 0.00970 0.000001000.00000 67 D21 -0.01544 0.01397 0.000001000.00000 68 D22 -0.01388 0.01213 0.000001000.00000 69 D23 0.03236 -0.02792 0.000001000.00000 70 D24 -0.12114 0.12786 0.000001000.00000 71 D25 -0.02930 0.01713 0.000001000.00000 72 D26 0.01694 -0.02293 0.000001000.00000 73 D27 -0.13656 0.13286 0.000001000.00000 74 D28 0.01388 -0.01213 0.000001000.00000 75 D29 0.12114 -0.12786 0.000001000.00000 76 D30 -0.03236 0.02792 0.000001000.00000 77 D31 0.02930 -0.01713 0.000001000.00000 78 D32 0.13656 -0.13286 0.000001000.00000 79 D33 -0.01694 0.02293 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00543 -0.01401 0.000001000.00000 82 D36 0.01265 -0.02015 0.000001000.00000 83 D37 -0.01265 0.02015 0.000001000.00000 84 D38 -0.01808 0.00614 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00543 0.01401 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.01808 -0.00614 0.000001000.00000 RFO step: Lambda0=3.096006733D-04 Lambda=-6.26137625D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.03981376 RMS(Int)= 0.00466921 Iteration 2 RMS(Cart)= 0.00658881 RMS(Int)= 0.00037720 Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00037713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037713 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 -0.00020 0.00000 -0.00126 -0.00126 2.02739 R2 2.02630 0.00018 0.00000 0.00097 0.00097 2.02727 R3 4.33577 -0.00099 0.00000 -0.24335 -0.24346 4.09231 R4 2.59063 -0.00047 0.00000 0.01610 0.01607 2.60670 R5 2.02630 0.00018 0.00000 0.00097 0.00097 2.02727 R6 2.02865 -0.00020 0.00000 -0.00126 -0.00126 2.02739 R7 2.59063 -0.00047 0.00000 0.01610 0.01607 2.60670 R8 2.03496 -0.00082 0.00000 -0.00006 -0.00006 2.03491 R9 2.60299 0.00239 0.00000 0.00124 0.00127 2.60425 R10 2.03496 -0.00082 0.00000 -0.00006 -0.00006 2.03491 R11 2.60299 0.00239 0.00000 0.00124 0.00127 2.60425 R12 4.27280 -0.00553 0.00000 -0.12923 -0.12912 4.14368 R13 2.02642 0.00015 0.00000 0.00144 0.00144 2.02786 R14 2.02885 -0.00014 0.00000 -0.00007 -0.00007 2.02878 R15 2.02885 -0.00014 0.00000 -0.00007 -0.00007 2.02878 R16 2.02642 0.00015 0.00000 0.00144 0.00144 2.02786 A1 2.02280 0.00004 0.00000 -0.00746 -0.00791 2.01488 A2 1.56441 -0.00087 0.00000 -0.00615 -0.00579 1.55862 A3 2.09419 -0.00034 0.00000 -0.01143 -0.01208 2.08212 A4 1.73311 0.00083 0.00000 0.01089 0.01087 1.74398 A5 2.10925 -0.00014 0.00000 -0.00482 -0.00619 2.10306 A6 1.72581 0.00122 0.00000 0.05852 0.05820 1.78401 A7 1.73311 0.00083 0.00000 0.01089 0.01087 1.74398 A8 1.56441 -0.00087 0.00000 -0.00615 -0.00579 1.55862 A9 1.72581 0.00122 0.00000 0.05852 0.05820 1.78401 A10 2.02280 0.00004 0.00000 -0.00746 -0.00791 2.01488 A11 2.10925 -0.00014 0.00000 -0.00482 -0.00619 2.10306 A12 2.09419 -0.00034 0.00000 -0.01143 -0.01208 2.08212 A13 2.05732 -0.00076 0.00000 -0.00190 -0.00216 2.05516 A14 2.13577 0.00067 0.00000 -0.01259 -0.01298 2.12279 A15 2.05109 -0.00028 0.00000 0.00261 0.00227 2.05337 A16 2.05732 -0.00076 0.00000 -0.00190 -0.00216 2.05516 A17 2.13577 0.00067 0.00000 -0.01259 -0.01298 2.12279 A18 2.05109 -0.00028 0.00000 0.00261 0.00227 2.05337 A19 1.73732 0.00192 0.00000 0.03701 0.03681 1.77414 A20 2.10331 -0.00037 0.00000 -0.00285 -0.00403 2.09928 A21 2.08932 -0.00031 0.00000 -0.00724 -0.00750 2.08182 A22 1.71907 0.00122 0.00000 0.02536 0.02519 1.74425 A23 1.59250 -0.00098 0.00000 -0.00917 -0.00892 1.58358 A24 2.02437 -0.00019 0.00000 -0.01118 -0.01143 2.01294 A25 1.73732 0.00192 0.00000 0.03701 0.03681 1.77414 A26 2.08932 -0.00031 0.00000 -0.00724 -0.00750 2.08182 A27 2.10331 -0.00037 0.00000 -0.00285 -0.00403 2.09928 A28 1.59250 -0.00098 0.00000 -0.00917 -0.00892 1.58358 A29 1.71907 0.00122 0.00000 0.02536 0.02519 1.74425 A30 2.02437 -0.00019 0.00000 -0.01118 -0.01143 2.01294 D1 2.02812 -0.00006 0.00000 -0.00788 -0.00833 2.01979 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10007 0.00040 0.00000 0.00778 0.00790 -2.09216 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02812 0.00006 0.00000 0.00788 0.00833 -2.01979 D6 2.15500 0.00046 0.00000 0.01567 0.01623 2.17123 D7 -2.15500 -0.00046 0.00000 -0.01567 -0.01623 -2.17123 D8 2.10007 -0.00040 0.00000 -0.00778 -0.00790 2.09216 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.06047 0.00163 0.00000 0.06349 0.06325 -2.99723 D11 0.38509 0.00312 0.00000 0.10807 0.10778 0.49287 D12 -0.28952 0.00023 0.00000 -0.01234 -0.01208 -0.30160 D13 -3.12714 0.00172 0.00000 0.03224 0.03245 -3.09469 D14 1.56910 0.00200 0.00000 0.03840 0.03866 1.60776 D15 -1.26852 0.00349 0.00000 0.08298 0.08319 -1.18532 D16 -1.56910 -0.00200 0.00000 -0.03840 -0.03866 -1.60776 D17 1.26852 -0.00349 0.00000 -0.08298 -0.08319 1.18532 D18 0.28952 -0.00023 0.00000 0.01234 0.01208 0.30160 D19 3.12714 -0.00172 0.00000 -0.03224 -0.03245 3.09469 D20 3.06047 -0.00163 0.00000 -0.06349 -0.06325 2.99723 D21 -0.38509 -0.00312 0.00000 -0.10807 -0.10778 -0.49287 D22 -1.27457 0.00314 0.00000 0.09436 0.09435 -1.18022 D23 0.41777 0.00306 0.00000 0.10389 0.10376 0.52153 D24 -3.12180 0.00052 0.00000 0.04021 0.04036 -3.08144 D25 1.56407 0.00157 0.00000 0.04920 0.04913 1.61321 D26 -3.02677 0.00149 0.00000 0.05873 0.05854 -2.96823 D27 -0.28316 -0.00105 0.00000 -0.00495 -0.00486 -0.28802 D28 1.27457 -0.00314 0.00000 -0.09436 -0.09435 1.18022 D29 3.12180 -0.00052 0.00000 -0.04021 -0.04036 3.08144 D30 -0.41777 -0.00306 0.00000 -0.10389 -0.10376 -0.52153 D31 -1.56407 -0.00157 0.00000 -0.04920 -0.04913 -1.61321 D32 0.28316 0.00105 0.00000 0.00495 0.00486 0.28802 D33 3.02677 -0.00149 0.00000 -0.05873 -0.05854 2.96823 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.10171 0.00028 0.00000 0.00471 0.00496 -2.09675 D36 2.14795 0.00053 0.00000 0.01520 0.01579 2.16374 D37 -2.14795 -0.00053 0.00000 -0.01520 -0.01579 -2.16374 D38 2.03353 -0.00025 0.00000 -0.01048 -0.01083 2.02270 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.10171 -0.00028 0.00000 -0.00471 -0.00496 2.09675 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.03353 0.00025 0.00000 0.01048 0.01083 -2.02270 Item Value Threshold Converged? Maximum Force 0.005531 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.130335 0.001800 NO RMS Displacement 0.042544 0.001200 NO Predicted change in Energy=-3.448616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236224 0.231151 -0.508501 2 1 0 0.955324 0.097513 0.276379 3 1 0 -0.057278 1.245667 -0.696868 4 6 0 -1.331341 -0.362368 0.862671 5 1 0 -1.892475 0.550817 0.908406 6 1 0 -0.593331 -0.488845 1.631010 7 6 0 -1.856445 -1.476277 0.241189 8 1 0 -2.689020 -1.332277 -0.426372 9 6 0 0.133695 -0.722762 -1.499615 10 1 0 -0.495444 -0.501735 -2.345125 11 6 0 0.452321 -2.043272 -1.267413 12 6 0 -1.134921 -2.644241 0.120970 13 1 0 -0.405843 -2.890434 0.869584 14 1 0 -1.543068 -3.479675 -0.414759 15 1 0 0.312296 -2.777189 -2.037673 16 1 0 1.201268 -2.281942 -0.536180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072847 0.000000 3 H 1.072785 1.814064 0.000000 4 C 2.165557 2.405009 2.577047 0.000000 5 H 2.577047 2.952101 2.535285 1.072785 0.000000 6 H 2.405009 2.139433 2.952101 1.072847 1.814064 7 C 2.802965 3.222437 3.394987 1.379409 2.134382 8 H 3.317846 3.977361 3.693918 2.108470 2.441753 9 C 1.379409 2.121811 2.134382 2.802965 3.394987 10 H 2.108470 3.055505 2.441753 3.317846 3.693918 11 C 2.407415 2.686870 3.376734 3.247176 4.118441 12 C 3.247176 3.451158 4.118441 2.407415 3.376734 13 H 3.472126 3.336540 4.436507 2.692158 3.748838 14 H 4.116419 4.417682 4.961454 3.375539 4.256491 15 H 3.375539 3.745963 4.256491 4.116419 4.961454 16 H 2.692158 2.526371 3.748838 3.472126 4.436507 6 7 8 9 10 6 H 0.000000 7 C 2.121811 0.000000 8 H 3.055505 1.076827 0.000000 9 C 3.222437 2.749335 3.080759 0.000000 10 H 3.977361 3.080759 3.030377 1.076827 0.000000 11 C 3.451158 2.815628 3.328796 1.378110 2.106195 12 C 2.686870 1.378110 2.106195 2.815628 3.328796 13 H 2.526371 2.121076 3.052909 3.256226 4.006028 14 H 3.745963 2.131215 2.434063 3.404265 3.700265 15 H 4.417682 3.404265 3.700265 2.131215 2.434063 16 H 3.336540 3.256226 4.006028 2.121076 3.052909 11 12 13 14 15 11 C 0.000000 12 C 2.192739 0.000000 13 H 2.453749 1.073587 0.000000 14 H 2.602278 1.073099 1.813842 0.000000 15 H 1.073099 2.602278 2.996780 2.563146 0.000000 16 H 1.073587 2.453749 2.220190 2.996780 1.813842 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 -0.380233 -1.156460 1.082779 2 1 0 0.550005 -1.690770 1.069717 3 1 0 -1.252138 -1.753516 1.267642 4 6 0 -0.380233 -1.156460 -1.082779 5 1 0 -1.252138 -1.753516 -1.267642 6 1 0 0.550005 -1.690770 -1.069717 7 6 0 -0.380233 0.191713 -1.374667 8 1 0 -1.332544 0.674325 -1.515189 9 6 0 -0.380233 0.191713 1.374667 10 1 0 -1.332544 0.674325 1.515189 11 6 0 0.707096 0.991371 1.096370 12 6 0 0.707096 0.991371 -1.096370 13 1 0 1.691311 0.562746 -1.110095 14 1 0 0.663591 2.047471 -1.281573 15 1 0 0.663591 2.047471 1.281573 16 1 0 1.691311 0.562746 1.110095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338613 3.7286619 2.3777766 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 228.6713327540 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= 5.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972664 0.000000 0.000000 0.232217 Ang= 26.86 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) = -231.601851862 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.006307612 -0.001340766 0.003406923 2 1 0.003331386 0.001468246 -0.002392570 3 1 0.000778621 0.000337638 -0.000772724 4 6 0.003957450 0.002545838 -0.005572078 5 1 -0.000879631 -0.000290217 0.000677773 6 1 -0.002935495 -0.000904549 0.003089163 7 6 -0.001306606 -0.003261257 0.004136246 8 1 -0.000439951 -0.000291601 0.001562660 9 6 0.005148191 -0.000817312 -0.001509860 10 1 0.001569226 0.000469123 -0.000194797 11 6 -0.003993467 0.000386690 0.001022478 12 6 0.000975333 0.002267999 -0.003323804 13 1 -0.000685678 -0.000545719 0.000557785 14 1 -0.000329619 -0.000143028 0.000310458 15 1 0.000357142 0.000116996 -0.000290262 16 1 0.000760710 0.000001919 -0.000707392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307612 RMS 0.002273999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003368418 RMS 0.000897832 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 --- -0.11837 0.00582 0.01348 0.01449 0.01957 Eigenvalues --- 0.02204 0.03952 0.05009 0.05142 0.05918 Eigenvalues --- 0.06185 0.06297 0.06449 0.06601 0.06886 Eigenvalues --- 0.07892 0.08102 0.08183 0.08259 0.08701 Eigenvalues --- 0.09345 0.09558 0.13683 0.15075 0.15095 Eigenvalues --- 0.15524 0.19031 0.24521 0.34427 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34442 Eigenvalues --- 0.34457 0.34598 0.35121 0.38413 0.40007 Eigenvalues --- 0.40474 0.462191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R7 R4 R11 1 0.59433 -0.59262 0.13975 0.13975 -0.13949 R9 D27 D32 D29 D24 1 -0.13949 0.13018 -0.13018 -0.12533 0.12533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00509 -0.00081 -0.00060 -0.11837 2 R2 -0.00606 -0.00091 0.00000 0.00582 3 R3 0.63286 -0.59262 -0.00511 0.01348 4 R4 -0.05150 0.13975 0.00000 0.01449 5 R5 -0.00606 -0.00091 0.00000 0.01957 6 R6 -0.00509 -0.00081 -0.00033 0.02204 7 R7 -0.05150 0.13975 0.00000 0.03952 8 R8 -0.00181 0.01586 -0.00094 0.05009 9 R9 0.04188 -0.13949 0.00000 0.05142 10 R10 -0.00181 0.01586 0.00079 0.05918 11 R11 0.04188 -0.13949 0.00000 0.06185 12 R12 -0.54230 0.59433 0.00000 0.06297 13 R13 0.00116 -0.00316 -0.00080 0.06449 14 R14 0.00027 -0.00054 0.00000 0.06601 15 R15 0.00027 -0.00054 0.00358 0.06886 16 R16 0.00116 -0.00316 0.00000 0.07892 17 A1 0.01874 -0.00899 0.00074 0.08102 18 A2 -0.03563 0.03105 0.00174 0.08183 19 A3 0.01465 -0.01331 0.00000 0.08259 20 A4 -0.02011 -0.03390 0.00000 0.08701 21 A5 0.02729 -0.01769 0.00251 0.09345 22 A6 -0.08348 0.09352 -0.00077 0.09558 23 A7 -0.02011 -0.03390 0.00241 0.13683 24 A8 -0.03563 0.03105 0.00000 0.15075 25 A9 -0.08348 0.09352 -0.00007 0.15095 26 A10 0.01874 -0.00899 0.00000 0.15524 27 A11 0.02729 -0.01769 0.00000 0.19031 28 A12 0.01465 -0.01331 0.00239 0.24521 29 A13 0.00569 0.02220 0.00049 0.34427 30 A14 -0.00513 -0.04004 0.00000 0.34437 31 A15 -0.00708 0.01783 0.00000 0.34437 32 A16 0.00569 0.02220 0.00020 0.34440 33 A17 -0.00513 -0.04004 0.00000 0.34441 34 A18 -0.00708 0.01783 0.00000 0.34441 35 A19 0.13939 -0.11663 0.00000 0.34442 36 A20 -0.03778 0.02744 0.00032 0.34457 37 A21 -0.00734 0.02552 0.00000 0.34598 38 A22 0.02513 -0.03631 -0.00119 0.35121 39 A23 -0.03039 0.02196 0.00000 0.38413 40 A24 -0.01701 0.00758 0.00172 0.40007 41 A25 0.13939 -0.11663 0.00000 0.40474 42 A26 -0.00734 0.02552 -0.00162 0.46219 43 A27 -0.03778 0.02744 0.000001000.00000 44 A28 -0.03039 0.02196 0.000001000.00000 45 A29 0.02513 -0.03631 0.000001000.00000 46 A30 -0.01701 0.00758 0.000001000.00000 47 D1 0.01094 -0.00570 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00278 -0.00416 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01094 0.00570 0.000001000.00000 52 D6 -0.00816 0.00154 0.000001000.00000 53 D7 0.00816 -0.00154 0.000001000.00000 54 D8 -0.00278 0.00416 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00224 -0.00522 0.000001000.00000 57 D11 0.02471 -0.00922 0.000001000.00000 58 D12 0.16078 -0.10888 0.000001000.00000 59 D13 0.18324 -0.11287 0.000001000.00000 60 D14 0.08927 -0.09312 0.000001000.00000 61 D15 0.11174 -0.09712 0.000001000.00000 62 D16 -0.08927 0.09312 0.000001000.00000 63 D17 -0.11174 0.09712 0.000001000.00000 64 D18 -0.16078 0.10888 0.000001000.00000 65 D19 -0.18324 0.11287 0.000001000.00000 66 D20 -0.00224 0.00522 0.000001000.00000 67 D21 -0.02471 0.00922 0.000001000.00000 68 D22 -0.00359 0.01187 0.000001000.00000 69 D23 0.04109 -0.02414 0.000001000.00000 70 D24 -0.11463 0.12533 0.000001000.00000 71 D25 -0.02360 0.01671 0.000001000.00000 72 D26 0.02107 -0.01930 0.000001000.00000 73 D27 -0.13464 0.13018 0.000001000.00000 74 D28 0.00359 -0.01187 0.000001000.00000 75 D29 0.11463 -0.12533 0.000001000.00000 76 D30 -0.04109 0.02414 0.000001000.00000 77 D31 0.02360 -0.01671 0.000001000.00000 78 D32 0.13464 -0.13018 0.000001000.00000 79 D33 -0.02107 0.01930 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00371 -0.01599 0.000001000.00000 82 D36 0.01725 -0.02454 0.000001000.00000 83 D37 -0.01725 0.02454 0.000001000.00000 84 D38 -0.02096 0.00854 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00371 0.01599 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02096 -0.00854 0.000001000.00000 RFO step: Lambda0=3.063326668D-06 Lambda=-2.09546163D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02125212 RMS(Int)= 0.00087680 Iteration 2 RMS(Cart)= 0.00087668 RMS(Int)= 0.00059790 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00059790 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00030 0.00000 0.00129 0.00129 2.02868 R2 2.02727 0.00024 0.00000 0.00150 0.00150 2.02877 R3 4.09231 0.00156 0.00000 -0.11171 -0.11181 3.98050 R4 2.60670 0.00066 0.00000 0.01143 0.01140 2.61811 R5 2.02727 0.00024 0.00000 0.00150 0.00150 2.02877 R6 2.02739 0.00030 0.00000 0.00129 0.00129 2.02868 R7 2.60670 0.00066 0.00000 0.01143 0.01140 2.61811 R8 2.03491 -0.00067 0.00000 -0.00037 -0.00037 2.03454 R9 2.60425 -0.00100 0.00000 -0.00172 -0.00170 2.60255 R10 2.03491 -0.00067 0.00000 -0.00037 -0.00037 2.03454 R11 2.60425 -0.00100 0.00000 -0.00172 -0.00170 2.60255 R12 4.14368 0.00071 0.00000 -0.07854 -0.07844 4.06524 R13 2.02786 0.00008 0.00000 0.00125 0.00125 2.02911 R14 2.02878 0.00005 0.00000 0.00079 0.00079 2.02957 R15 2.02878 0.00005 0.00000 0.00079 0.00079 2.02957 R16 2.02786 0.00008 0.00000 0.00125 0.00125 2.02911 A1 2.01488 -0.00019 0.00000 -0.01430 -0.01646 1.99842 A2 1.55862 0.00185 0.00000 0.05094 0.05122 1.60984 A3 2.08212 -0.00069 0.00000 -0.01544 -0.01776 2.06436 A4 1.74398 0.00112 0.00000 0.02248 0.02293 1.76691 A5 2.10306 -0.00047 0.00000 -0.01518 -0.01671 2.08635 A6 1.78401 0.00023 0.00000 0.03138 0.03117 1.81519 A7 1.74398 0.00112 0.00000 0.02248 0.02293 1.76691 A8 1.55862 0.00185 0.00000 0.05094 0.05122 1.60984 A9 1.78401 0.00023 0.00000 0.03138 0.03117 1.81519 A10 2.01488 -0.00019 0.00000 -0.01430 -0.01646 1.99842 A11 2.10306 -0.00047 0.00000 -0.01518 -0.01671 2.08635 A12 2.08212 -0.00069 0.00000 -0.01544 -0.01776 2.06436 A13 2.05516 -0.00055 0.00000 -0.00408 -0.00416 2.05099 A14 2.12279 0.00081 0.00000 -0.00615 -0.00644 2.11635 A15 2.05337 -0.00044 0.00000 0.00075 0.00063 2.05400 A16 2.05516 -0.00055 0.00000 -0.00408 -0.00416 2.05099 A17 2.12279 0.00081 0.00000 -0.00615 -0.00644 2.11635 A18 2.05337 -0.00044 0.00000 0.00075 0.00063 2.05400 A19 1.77414 0.00053 0.00000 0.02592 0.02579 1.79993 A20 2.09928 -0.00029 0.00000 -0.00526 -0.00593 2.09336 A21 2.08182 -0.00006 0.00000 -0.00589 -0.00619 2.07563 A22 1.74425 0.00051 0.00000 0.01926 0.01928 1.76353 A23 1.58358 -0.00008 0.00000 0.00107 0.00118 1.58476 A24 2.01294 -0.00008 0.00000 -0.01007 -0.01034 2.00260 A25 1.77414 0.00053 0.00000 0.02592 0.02579 1.79993 A26 2.08182 -0.00006 0.00000 -0.00589 -0.00619 2.07563 A27 2.09928 -0.00029 0.00000 -0.00526 -0.00593 2.09336 A28 1.58358 -0.00008 0.00000 0.00107 0.00118 1.58476 A29 1.74425 0.00051 0.00000 0.01926 0.01928 1.76353 A30 2.01294 -0.00008 0.00000 -0.01007 -0.01034 2.00260 D1 2.01979 0.00023 0.00000 -0.00337 -0.00350 2.01629 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09216 0.00023 0.00000 0.00006 -0.00037 -2.09253 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01979 -0.00023 0.00000 0.00337 0.00350 -2.01629 D6 2.17123 0.00000 0.00000 0.00343 0.00314 2.17437 D7 -2.17123 0.00000 0.00000 -0.00343 -0.00314 -2.17437 D8 2.09216 -0.00023 0.00000 -0.00006 0.00037 2.09253 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.99723 0.00268 0.00000 0.09720 0.09652 -2.90070 D11 0.49287 0.00337 0.00000 0.12781 0.12714 0.62001 D12 -0.30160 -0.00079 0.00000 -0.02027 -0.01964 -0.32124 D13 -3.09469 -0.00010 0.00000 0.01033 0.01097 -3.08371 D14 1.60776 0.00055 0.00000 0.02295 0.02311 1.63087 D15 -1.18532 0.00124 0.00000 0.05356 0.05372 -1.13160 D16 -1.60776 -0.00055 0.00000 -0.02295 -0.02311 -1.63087 D17 1.18532 -0.00124 0.00000 -0.05356 -0.05372 1.13160 D18 0.30160 0.00079 0.00000 0.02027 0.01964 0.32124 D19 3.09469 0.00010 0.00000 -0.01033 -0.01097 3.08371 D20 2.99723 -0.00268 0.00000 -0.09720 -0.09652 2.90070 D21 -0.49287 -0.00337 0.00000 -0.12781 -0.12714 -0.62001 D22 -1.18022 0.00108 0.00000 0.05630 0.05637 -1.12384 D23 0.52153 0.00129 0.00000 0.07127 0.07120 0.59273 D24 -3.08144 0.00020 0.00000 0.01696 0.01714 -3.06430 D25 1.61321 0.00037 0.00000 0.02481 0.02479 1.63800 D26 -2.96823 0.00057 0.00000 0.03977 0.03961 -2.92862 D27 -0.28802 -0.00051 0.00000 -0.01454 -0.01444 -0.30246 D28 1.18022 -0.00108 0.00000 -0.05630 -0.05637 1.12384 D29 3.08144 -0.00020 0.00000 -0.01696 -0.01714 3.06430 D30 -0.52153 -0.00129 0.00000 -0.07127 -0.07120 -0.59273 D31 -1.61321 -0.00037 0.00000 -0.02481 -0.02479 -1.63800 D32 0.28802 0.00051 0.00000 0.01454 0.01444 0.30246 D33 2.96823 -0.00057 0.00000 -0.03977 -0.03961 2.92862 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09675 0.00001 0.00000 0.00232 0.00242 -2.09433 D36 2.16374 0.00006 0.00000 0.01046 0.01074 2.17448 D37 -2.16374 -0.00006 0.00000 -0.01046 -0.01074 -2.17448 D38 2.02270 -0.00005 0.00000 -0.00814 -0.00832 2.01437 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09675 -0.00001 0.00000 -0.00232 -0.00242 2.09433 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.02270 0.00005 0.00000 0.00814 0.00832 -2.01437 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.086959 0.001800 NO RMS Displacement 0.021380 0.001200 NO Predicted change in Energy=-1.138298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213188 0.223725 -0.491327 2 1 0 0.970816 0.114517 0.261365 3 1 0 -0.064502 1.239678 -0.699420 4 6 0 -1.311546 -0.353577 0.842381 5 1 0 -1.892092 0.547707 0.899200 6 1 0 -0.614583 -0.485754 1.648137 7 6 0 -1.859442 -1.483180 0.256497 8 1 0 -2.714225 -1.346550 -0.383668 9 6 0 0.150609 -0.722125 -1.501725 10 1 0 -0.449427 -0.489042 -2.364720 11 6 0 0.433456 -2.047788 -1.258157 12 6 0 -1.123739 -2.637380 0.103945 13 1 0 -0.394962 -2.891387 0.850838 14 1 0 -1.545239 -3.476733 -0.416422 15 1 0 0.309708 -2.774405 -2.038971 16 1 0 1.183941 -2.293575 -0.530251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073532 0.000000 3 H 1.073581 1.805817 0.000000 4 C 2.106388 2.401223 2.543764 0.000000 5 H 2.543764 2.964916 2.524777 1.073581 0.000000 6 H 2.401223 2.190194 2.964916 1.073532 1.805817 7 C 2.787214 3.250080 3.398462 1.385443 2.130408 8 H 3.323718 4.016256 3.716088 2.111090 2.431021 9 C 1.385443 2.116883 2.130408 2.787214 3.398462 10 H 2.111090 3.045932 2.431021 3.323718 3.716088 11 C 2.407554 2.696899 3.371584 3.213665 4.098653 12 C 3.213665 3.461918 4.098653 2.407554 3.371584 13 H 3.446037 3.353846 4.424726 2.698273 3.751147 14 H 4.097690 4.437004 4.951485 3.375396 4.248210 15 H 3.375396 3.751597 4.248210 4.097690 4.951485 16 H 2.698273 2.543814 3.751147 3.446037 4.424726 6 7 8 9 10 6 H 0.000000 7 C 2.116883 0.000000 8 H 3.045932 1.076630 0.000000 9 C 3.250080 2.776843 3.138030 0.000000 10 H 4.016256 3.138030 3.128769 1.076630 0.000000 11 C 3.461918 2.805413 3.341312 1.377210 2.105625 12 C 2.696899 1.377210 2.105625 2.805413 3.341312 13 H 2.543814 2.116835 3.047870 3.246213 4.014230 14 H 3.751597 2.127392 2.430079 3.411986 3.731349 15 H 4.437004 3.411986 3.731349 2.127392 2.430079 16 H 3.353846 3.246213 4.014230 2.116835 3.047870 11 12 13 14 15 11 C 0.000000 12 C 2.151232 0.000000 13 H 2.417808 1.074004 0.000000 14 H 2.581789 1.073759 1.808789 0.000000 15 H 1.073759 2.581789 2.976784 2.562568 0.000000 16 H 1.074004 2.417808 2.181220 2.976784 1.808789 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 0.178688 -1.204271 1.053194 2 1 0 1.249259 -1.272052 1.095097 3 1 0 -0.334185 -2.123931 1.262388 4 6 0 0.178688 -1.204271 -1.053194 5 1 0 -0.334185 -2.123931 -1.262388 6 1 0 1.249259 -1.272052 -1.095097 7 6 0 -0.416301 0.001160 -1.388422 8 1 0 -1.478453 -0.000417 -1.564385 9 6 0 -0.416301 0.001160 1.388422 10 1 0 -1.478453 -0.000417 1.564385 11 6 0 0.178688 1.203178 1.075616 12 6 0 0.178688 1.203178 -1.075616 13 1 0 1.250396 1.271758 -1.090610 14 1 0 -0.333472 2.124237 -1.281284 15 1 0 -0.333472 2.124237 1.281284 16 1 0 1.250396 1.271758 1.090610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5489562 3.7782441 2.3931019 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 229.2028417818 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= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972780 0.000000 0.000000 -0.231732 Ang= -26.80 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) = -231.603006492 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 -0.003366068 0.000841086 0.004406893 2 1 0.000956503 0.000452708 0.000363601 3 1 0.000214487 0.000430587 -0.000390401 4 6 0.003867309 0.003579820 -0.001920248 5 1 -0.000538998 0.000145299 0.000268684 6 1 0.000107806 0.000131370 0.001105970 7 6 0.000153600 -0.003922498 -0.001643480 8 1 0.000131528 -0.000216157 0.000208055 9 6 0.000042494 -0.003964566 -0.001546294 10 1 0.000270176 -0.000163662 0.000086778 11 6 0.003816814 0.003062713 -0.004274163 12 6 -0.005316208 -0.000395273 0.003714626 13 1 0.000357369 0.000112284 -0.000283936 14 1 0.000083322 0.000128119 -0.000440013 15 1 -0.000458173 -0.000076904 0.000033641 16 1 -0.000321962 -0.000144927 0.000310285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316208 RMS 0.001978710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004249055 RMS 0.000881889 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12147 0.00581 0.01391 0.01689 0.01976 Eigenvalues --- 0.02243 0.04089 0.04810 0.05247 0.05697 Eigenvalues --- 0.06251 0.06430 0.06517 0.06613 0.06941 Eigenvalues --- 0.07853 0.08041 0.08188 0.08287 0.08683 Eigenvalues --- 0.09563 0.09847 0.13850 0.14925 0.14931 Eigenvalues --- 0.15960 0.19235 0.24424 0.34427 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34442 Eigenvalues --- 0.34457 0.34598 0.35119 0.38397 0.39982 Eigenvalues --- 0.40498 0.462281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R7 R4 R9 1 0.63653 -0.55528 -0.14432 -0.14432 0.13850 R11 D29 D24 D32 D27 1 0.13850 0.12766 -0.12766 0.12089 -0.12089 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00502 -0.00033 -0.00618 -0.12147 2 R2 -0.00597 0.00005 0.00000 0.00581 3 R3 0.62616 0.63653 0.00000 0.01391 4 R4 -0.05054 -0.14432 0.00013 0.01689 5 R5 -0.00597 0.00005 0.00000 0.01976 6 R6 -0.00502 -0.00033 0.00027 0.02243 7 R7 -0.05054 -0.14432 0.00000 0.04089 8 R8 -0.00184 -0.01567 -0.00129 0.04810 9 R9 0.04153 0.13850 0.00000 0.05247 10 R10 -0.00184 -0.01567 0.00007 0.05697 11 R11 0.04153 0.13850 0.00000 0.06251 12 R12 -0.54812 -0.55528 0.00000 0.06430 13 R13 0.00123 0.00258 0.00008 0.06517 14 R14 0.00031 0.00023 0.00000 0.06613 15 R15 0.00031 0.00023 0.00035 0.06941 16 R16 0.00123 0.00258 0.00000 0.07853 17 A1 0.02211 0.01832 -0.00002 0.08041 18 A2 -0.03275 -0.04904 -0.00006 0.08188 19 A3 0.02061 0.02479 0.00000 0.08287 20 A4 -0.02015 0.02395 0.00000 0.08683 21 A5 0.03132 0.02857 -0.00017 0.09563 22 A6 -0.08228 -0.10550 -0.00018 0.09847 23 A7 -0.02015 0.02395 0.00070 0.13850 24 A8 -0.03275 -0.04904 0.00000 0.14925 25 A9 -0.08228 -0.10550 -0.00007 0.14931 26 A10 0.02211 0.01832 0.00000 0.15960 27 A11 0.03132 0.02857 0.00000 0.19235 28 A12 0.02061 0.02479 0.00270 0.24424 29 A13 0.00469 -0.01997 0.00115 0.34427 30 A14 -0.00584 0.04080 0.00000 0.34437 31 A15 -0.00671 -0.01690 0.00000 0.34437 32 A16 0.00469 -0.01997 0.00079 0.34441 33 A17 -0.00584 0.04080 0.00000 0.34441 34 A18 -0.00671 -0.01690 0.00000 0.34441 35 A19 0.14064 0.10318 -0.00007 0.34442 36 A20 -0.04256 -0.02744 0.00017 0.34457 37 A21 -0.00973 -0.02431 0.00000 0.34598 38 A22 0.02683 0.02778 -0.00073 0.35119 39 A23 -0.03000 -0.02120 0.00000 0.38397 40 A24 -0.01885 -0.00505 0.00422 0.39982 41 A25 0.14064 0.10318 0.00000 0.40498 42 A26 -0.00973 -0.02431 0.00047 0.46228 43 A27 -0.04256 -0.02744 0.000001000.00000 44 A28 -0.03000 -0.02120 0.000001000.00000 45 A29 0.02683 0.02778 0.000001000.00000 46 A30 -0.01885 -0.00505 0.000001000.00000 47 D1 0.01214 0.01044 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00407 0.00911 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01214 -0.01044 0.000001000.00000 52 D6 -0.00808 -0.00134 0.000001000.00000 53 D7 0.00808 0.00134 0.000001000.00000 54 D8 -0.00407 -0.00911 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00943 -0.03109 0.000001000.00000 57 D11 0.03393 -0.03846 0.000001000.00000 58 D12 0.15800 0.11180 0.000001000.00000 59 D13 0.18250 0.10443 0.000001000.00000 60 D14 0.08985 0.08099 0.000001000.00000 61 D15 0.11435 0.07362 0.000001000.00000 62 D16 -0.08985 -0.08099 0.000001000.00000 63 D17 -0.11435 -0.07362 0.000001000.00000 64 D18 -0.15800 -0.11180 0.000001000.00000 65 D19 -0.18250 -0.10443 0.000001000.00000 66 D20 -0.00943 0.03109 0.000001000.00000 67 D21 -0.03393 0.03846 0.000001000.00000 68 D22 0.00084 -0.03294 0.000001000.00000 69 D23 0.04555 -0.00462 0.000001000.00000 70 D24 -0.11207 -0.12766 0.000001000.00000 71 D25 -0.02132 -0.02617 0.000001000.00000 72 D26 0.02339 0.00216 0.000001000.00000 73 D27 -0.13424 -0.12089 0.000001000.00000 74 D28 -0.00084 0.03294 0.000001000.00000 75 D29 0.11207 0.12766 0.000001000.00000 76 D30 -0.04555 0.00462 0.000001000.00000 77 D31 0.02132 0.02617 0.000001000.00000 78 D32 0.13424 0.12089 0.000001000.00000 79 D33 -0.02339 -0.00216 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00278 0.01555 0.000001000.00000 82 D36 0.02031 0.02244 0.000001000.00000 83 D37 -0.02031 -0.02244 0.000001000.00000 84 D38 -0.02309 -0.00689 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00278 -0.01555 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02309 0.00689 0.000001000.00000 RFO step: Lambda0=3.134616076D-04 Lambda=-1.27127799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740409 RMS(Int)= 0.00003103 Iteration 2 RMS(Cart)= 0.00003246 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 0.00088 0.00000 0.00248 0.00248 2.03116 R2 2.02877 0.00043 0.00000 0.00117 0.00117 2.02994 R3 3.98050 -0.00265 0.00000 0.04109 0.04111 4.02160 R4 2.61811 0.00363 0.00000 -0.00055 -0.00055 2.61756 R5 2.02877 0.00043 0.00000 0.00117 0.00117 2.02994 R6 2.02868 0.00088 0.00000 0.00248 0.00248 2.03116 R7 2.61811 0.00363 0.00000 -0.00055 -0.00055 2.61756 R8 2.03454 -0.00026 0.00000 -0.00132 -0.00132 2.03322 R9 2.60255 -0.00184 0.00000 0.00479 0.00478 2.60733 R10 2.03454 -0.00026 0.00000 -0.00132 -0.00132 2.03322 R11 2.60255 -0.00184 0.00000 0.00479 0.00478 2.60733 R12 4.06524 0.00425 0.00000 -0.01456 -0.01457 4.05067 R13 2.02911 0.00008 0.00000 0.00038 0.00038 2.02949 R14 2.02957 0.00002 0.00000 0.00011 0.00011 2.02968 R15 2.02957 0.00002 0.00000 0.00011 0.00011 2.02968 R16 2.02911 0.00008 0.00000 0.00038 0.00038 2.02949 A1 1.99842 -0.00013 0.00000 0.00096 0.00095 1.99938 A2 1.60984 0.00031 0.00000 -0.00008 -0.00005 1.60979 A3 2.06436 0.00014 0.00000 0.00528 0.00526 2.06962 A4 1.76691 0.00015 0.00000 -0.00007 -0.00010 1.76680 A5 2.08635 -0.00033 0.00000 -0.00145 -0.00148 2.08487 A6 1.81519 0.00017 0.00000 -0.00801 -0.00800 1.80719 A7 1.76691 0.00015 0.00000 -0.00007 -0.00010 1.76680 A8 1.60984 0.00031 0.00000 -0.00008 -0.00005 1.60979 A9 1.81519 0.00017 0.00000 -0.00801 -0.00800 1.80719 A10 1.99842 -0.00013 0.00000 0.00096 0.00095 1.99938 A11 2.08635 -0.00033 0.00000 -0.00145 -0.00148 2.08487 A12 2.06436 0.00014 0.00000 0.00528 0.00526 2.06962 A13 2.05099 -0.00042 0.00000 -0.00270 -0.00271 2.04828 A14 2.11635 0.00109 0.00000 0.00736 0.00736 2.12372 A15 2.05400 -0.00062 0.00000 -0.00263 -0.00263 2.05136 A16 2.05099 -0.00042 0.00000 -0.00270 -0.00271 2.04828 A17 2.11635 0.00109 0.00000 0.00736 0.00736 2.12372 A18 2.05400 -0.00062 0.00000 -0.00263 -0.00263 2.05136 A19 1.79993 -0.00068 0.00000 0.00247 0.00248 1.80240 A20 2.09336 0.00009 0.00000 0.00008 0.00006 2.09342 A21 2.07563 0.00022 0.00000 -0.00150 -0.00150 2.07413 A22 1.76353 0.00022 0.00000 0.00536 0.00536 1.76889 A23 1.58476 -0.00023 0.00000 -0.00536 -0.00538 1.57938 A24 2.00260 0.00004 0.00000 -0.00002 -0.00001 2.00259 A25 1.79993 -0.00068 0.00000 0.00247 0.00248 1.80240 A26 2.07563 0.00022 0.00000 -0.00150 -0.00150 2.07413 A27 2.09336 0.00009 0.00000 0.00008 0.00006 2.09342 A28 1.58476 -0.00023 0.00000 -0.00536 -0.00538 1.57938 A29 1.76353 0.00022 0.00000 0.00536 0.00536 1.76889 A30 2.00260 0.00004 0.00000 -0.00002 -0.00001 2.00259 D1 2.01629 -0.00004 0.00000 0.00096 0.00095 2.01724 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09253 -0.00027 0.00000 -0.00399 -0.00400 -2.09653 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01629 0.00004 0.00000 -0.00096 -0.00095 -2.01724 D6 2.17437 -0.00023 0.00000 -0.00495 -0.00496 2.16941 D7 -2.17437 0.00023 0.00000 0.00495 0.00496 -2.16941 D8 2.09253 0.00027 0.00000 0.00399 0.00400 2.09653 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.90070 0.00037 0.00000 0.00335 0.00334 -2.89736 D11 0.62001 0.00039 0.00000 -0.00197 -0.00199 0.61803 D12 -0.32124 -0.00030 0.00000 0.01283 0.01282 -0.30842 D13 -3.08371 -0.00028 0.00000 0.00751 0.00750 -3.07622 D14 1.63087 -0.00015 0.00000 0.00634 0.00632 1.63719 D15 -1.13160 -0.00013 0.00000 0.00102 0.00100 -1.13061 D16 -1.63087 0.00015 0.00000 -0.00634 -0.00632 -1.63719 D17 1.13160 0.00013 0.00000 -0.00102 -0.00100 1.13061 D18 0.32124 0.00030 0.00000 -0.01283 -0.01282 0.30842 D19 3.08371 0.00028 0.00000 -0.00751 -0.00750 3.07622 D20 2.90070 -0.00037 0.00000 -0.00335 -0.00334 2.89736 D21 -0.62001 -0.00039 0.00000 0.00197 0.00199 -0.61803 D22 -1.12384 0.00029 0.00000 -0.00437 -0.00435 -1.12819 D23 0.59273 -0.00031 0.00000 -0.00974 -0.00973 0.58300 D24 -3.06430 0.00045 0.00000 -0.01284 -0.01283 -3.07714 D25 1.63800 0.00031 0.00000 0.00095 0.00097 1.63897 D26 -2.92862 -0.00029 0.00000 -0.00442 -0.00441 -2.93302 D27 -0.30246 0.00047 0.00000 -0.00752 -0.00751 -0.30997 D28 1.12384 -0.00029 0.00000 0.00437 0.00435 1.12819 D29 3.06430 -0.00045 0.00000 0.01284 0.01283 3.07714 D30 -0.59273 0.00031 0.00000 0.00974 0.00973 -0.58300 D31 -1.63800 -0.00031 0.00000 -0.00095 -0.00097 -1.63897 D32 0.30246 -0.00047 0.00000 0.00752 0.00751 0.30997 D33 2.92862 0.00029 0.00000 0.00442 0.00441 2.93302 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09433 -0.00006 0.00000 0.00267 0.00268 -2.09166 D36 2.17448 -0.00008 0.00000 0.00331 0.00333 2.17780 D37 -2.17448 0.00008 0.00000 -0.00331 -0.00333 -2.17780 D38 2.01437 0.00002 0.00000 -0.00064 -0.00065 2.01372 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09433 0.00006 0.00000 -0.00267 -0.00268 2.09166 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01437 -0.00002 0.00000 0.00064 0.00065 -2.01372 Item Value Threshold Converged? Maximum Force 0.004249 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.021715 0.001800 NO RMS Displacement 0.007401 0.001200 NO Predicted change in Energy= 9.360070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221923 0.229175 -0.496159 2 1 0 0.979664 0.125561 0.259082 3 1 0 -0.059848 1.243543 -0.709620 4 6 0 -1.318557 -0.354089 0.851322 5 1 0 -1.903199 0.545605 0.902786 6 1 0 -0.621483 -0.480673 1.659628 7 6 0 -1.857750 -1.483773 0.258248 8 1 0 -2.713030 -1.346737 -0.379992 9 6 0 0.152368 -0.722693 -1.500032 10 1 0 -0.446040 -0.488399 -2.362961 11 6 0 0.429839 -2.052438 -1.258215 12 6 0 -1.121774 -2.639917 0.099004 13 1 0 -0.388670 -2.893816 0.841772 14 1 0 -1.547686 -3.479633 -0.417585 15 1 0 0.309910 -2.776301 -2.042451 16 1 0 1.176293 -2.301283 -0.527124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074846 0.000000 3 H 1.074200 1.807997 0.000000 4 C 2.128140 2.421287 2.563849 0.000000 5 H 2.563849 2.983571 2.546550 1.074200 0.000000 6 H 2.421287 2.211949 2.983571 1.074846 1.807997 7 C 2.797920 3.262035 3.406975 1.385154 2.129759 8 H 3.333308 4.026421 3.722577 2.108563 2.425347 9 C 1.385154 2.120951 2.129759 2.797920 3.406975 10 H 2.108563 3.047079 2.425347 3.333308 3.722577 11 C 2.414480 2.710751 3.377017 3.223573 4.106437 12 C 3.223573 3.477000 4.106437 2.414480 3.377017 13 H 3.451950 3.365784 4.430879 2.704625 3.758609 14 H 4.110103 4.454525 4.960579 3.381072 4.251154 15 H 3.381072 3.763831 4.251154 4.110103 4.960579 16 H 2.704625 2.558584 3.758609 3.451950 4.430879 6 7 8 9 10 6 H 0.000000 7 C 2.120951 0.000000 8 H 3.047079 1.075934 0.000000 9 C 3.262035 2.776935 3.139176 0.000000 10 H 4.026421 3.139176 3.131797 1.075934 0.000000 11 C 3.477000 2.802874 3.338700 1.379741 2.105670 12 C 2.710751 1.379741 2.105670 2.802874 3.338700 13 H 2.558584 2.118234 3.047755 3.238911 4.007448 14 H 3.763831 2.129870 2.430778 3.415054 3.734380 15 H 4.454525 3.415054 3.734380 2.129870 2.430778 16 H 3.365784 3.238911 4.007448 2.118234 3.047755 11 12 13 14 15 11 C 0.000000 12 C 2.143520 0.000000 13 H 2.405789 1.074063 0.000000 14 H 2.579564 1.073959 1.808999 0.000000 15 H 1.073959 2.579564 2.969945 2.566229 0.000000 16 H 1.074063 2.405789 2.161963 2.969945 1.808999 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 0.178117 -1.207720 1.064070 2 1 0 1.249500 -1.283059 1.105975 3 1 0 -0.342344 -2.123830 1.273275 4 6 0 0.178117 -1.207720 -1.064070 5 1 0 -0.342344 -2.123830 -1.273275 6 1 0 1.249500 -1.283059 -1.105975 7 6 0 -0.414321 0.001593 -1.388467 8 1 0 -1.475523 0.000454 -1.565898 9 6 0 -0.414321 0.001593 1.388467 10 1 0 -1.475523 0.000454 1.565898 11 6 0 0.178117 1.206748 1.071760 12 6 0 0.178117 1.206748 -1.071760 13 1 0 1.249944 1.275403 -1.080982 14 1 0 -0.333056 2.127302 -1.283114 15 1 0 -0.333056 2.127302 1.283114 16 1 0 1.249944 1.275403 1.080982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5306078 3.7675201 2.3824439 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 228.8659586200 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000407 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") 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) = -231.602805392 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.001584516 -0.000894462 0.001817523 2 1 -0.000445602 0.000030313 0.000142017 3 1 0.000094275 -0.000103638 -0.000031091 4 6 0.002096938 0.000499427 -0.001402699 5 1 0.000008101 -0.000136266 0.000044286 6 1 0.000139522 0.000251855 -0.000369799 7 6 0.000476504 -0.001639542 -0.000020528 8 1 -0.000302217 -0.000164228 -0.000179295 9 6 0.000608872 -0.001589424 -0.000136312 10 1 -0.000084698 -0.000081870 -0.000369562 11 6 0.002188747 0.002653856 -0.001638179 12 6 -0.002659609 0.000818150 0.002602750 13 1 -0.000493180 -0.000273797 0.000342093 14 1 0.000074633 0.000394771 -0.000440102 15 1 -0.000563640 0.000153105 0.000118205 16 1 0.000445870 0.000081750 -0.000479307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659609 RMS 0.001025263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002976704 RMS 0.000544664 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05495 0.00582 0.01395 0.01839 0.01971 Eigenvalues --- 0.02072 0.04058 0.04275 0.05248 0.05708 Eigenvalues --- 0.06265 0.06431 0.06599 0.06786 0.07311 Eigenvalues --- 0.07837 0.08071 0.08275 0.08693 0.08747 Eigenvalues --- 0.09553 0.09840 0.13817 0.14967 0.14976 Eigenvalues --- 0.15913 0.19258 0.24484 0.34431 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34442 0.34447 Eigenvalues --- 0.34500 0.34598 0.35261 0.38403 0.39783 Eigenvalues --- 0.40514 0.474031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R7 R4 D13 1 0.66950 -0.46296 -0.15360 -0.15360 0.12384 D19 D32 D27 D12 D18 1 -0.12384 0.12285 -0.12285 0.12185 -0.12185 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00468 -0.00984 -0.00349 -0.05495 2 R2 -0.00571 -0.00509 0.00000 0.00582 3 R3 0.63300 0.66950 0.00000 0.01395 4 R4 -0.05008 -0.15360 0.00079 0.01839 5 R5 -0.00571 -0.00509 0.00000 0.01971 6 R6 -0.00468 -0.00984 0.00002 0.02072 7 R7 -0.05008 -0.15360 0.00000 0.04058 8 R8 -0.00178 -0.00302 0.00000 0.04275 9 R9 0.04197 0.09605 0.00000 0.05248 10 R10 -0.00178 -0.00302 0.00022 0.05708 11 R11 0.04197 0.09605 0.00000 0.06265 12 R12 -0.54475 -0.46296 0.00000 0.06431 13 R13 0.00142 -0.00161 0.00000 0.06599 14 R14 0.00049 -0.00085 0.00064 0.06786 15 R15 0.00049 -0.00085 0.00111 0.07311 16 R16 0.00142 -0.00161 0.00000 0.07837 17 A1 0.02186 0.03126 -0.00024 0.08071 18 A2 -0.03052 -0.10567 0.00000 0.08275 19 A3 0.02034 0.04660 0.00000 0.08693 20 A4 -0.01979 -0.00296 0.00189 0.08747 21 A5 0.03058 0.03098 0.00016 0.09553 22 A6 -0.08461 -0.09564 0.00023 0.09840 23 A7 -0.01979 -0.00296 0.00077 0.13817 24 A8 -0.03052 -0.10567 0.00000 0.14967 25 A9 -0.08461 -0.09564 0.00010 0.14976 26 A10 0.02186 0.03126 0.00000 0.15913 27 A11 0.03058 0.03098 0.00000 0.19258 28 A12 0.02034 0.04660 -0.00046 0.24484 29 A13 0.00456 -0.00697 -0.00002 0.34431 30 A14 -0.00501 0.01497 0.00000 0.34437 31 A15 -0.00657 -0.00803 0.00000 0.34437 32 A16 0.00456 -0.00697 0.00000 0.34441 33 A17 -0.00501 0.01497 0.00000 0.34441 34 A18 -0.00657 -0.00803 0.00000 0.34442 35 A19 0.13878 0.10436 -0.00002 0.34447 36 A20 -0.04307 -0.04724 -0.00033 0.34500 37 A21 -0.00969 -0.02629 0.00000 0.34598 38 A22 0.02744 0.02911 0.00070 0.35261 39 A23 -0.02867 0.02370 0.00000 0.38403 40 A24 -0.01879 -0.00549 0.00078 0.39783 41 A25 0.13878 0.10436 0.00000 0.40514 42 A26 -0.00969 -0.02629 -0.00243 0.47403 43 A27 -0.04307 -0.04724 0.000001000.00000 44 A28 -0.02867 0.02370 0.000001000.00000 45 A29 0.02744 0.02911 0.000001000.00000 46 A30 -0.01879 -0.00549 0.000001000.00000 47 D1 0.01247 0.00652 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00358 0.00080 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01247 -0.00652 0.000001000.00000 52 D6 -0.00889 -0.00572 0.000001000.00000 53 D7 0.00889 0.00572 0.000001000.00000 54 D8 -0.00358 -0.00080 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00817 -0.10081 0.000001000.00000 57 D11 0.03054 -0.09882 0.000001000.00000 58 D12 0.15729 0.12185 0.000001000.00000 59 D13 0.17966 0.12384 0.000001000.00000 60 D14 0.08799 0.06596 0.000001000.00000 61 D15 0.11036 0.06795 0.000001000.00000 62 D16 -0.08799 -0.06596 0.000001000.00000 63 D17 -0.11036 -0.06795 0.000001000.00000 64 D18 -0.15729 -0.12185 0.000001000.00000 65 D19 -0.17966 -0.12384 0.000001000.00000 66 D20 -0.00817 0.10081 0.000001000.00000 67 D21 -0.03054 0.09882 0.000001000.00000 68 D22 -0.00239 -0.03301 0.000001000.00000 69 D23 0.04239 0.04827 0.000001000.00000 70 D24 -0.11495 -0.12108 0.000001000.00000 71 D25 -0.02252 -0.03477 0.000001000.00000 72 D26 0.02225 0.04651 0.000001000.00000 73 D27 -0.13508 -0.12285 0.000001000.00000 74 D28 0.00239 0.03301 0.000001000.00000 75 D29 0.11495 0.12108 0.000001000.00000 76 D30 -0.04239 -0.04827 0.000001000.00000 77 D31 0.02252 0.03477 0.000001000.00000 78 D32 0.13508 0.12285 0.000001000.00000 79 D33 -0.02225 -0.04651 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00215 0.00557 0.000001000.00000 82 D36 0.02073 0.00278 0.000001000.00000 83 D37 -0.02073 -0.00278 0.000001000.00000 84 D38 -0.02288 0.00278 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00215 -0.00557 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02288 -0.00278 0.000001000.00000 RFO step: Lambda0=2.202311929D-04 Lambda=-1.20267645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555221 RMS(Int)= 0.00005990 Iteration 2 RMS(Cart)= 0.00004564 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004230 ClnCor: largest displacement from symmetrization is 7.91D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00022 0.00000 -0.00144 -0.00144 2.02973 R2 2.02994 -0.00012 0.00000 -0.00084 -0.00084 2.02910 R3 4.02160 -0.00207 0.00000 0.05256 0.05255 4.07415 R4 2.61756 0.00015 0.00000 -0.00954 -0.00954 2.60802 R5 2.02994 -0.00012 0.00000 -0.00084 -0.00084 2.02910 R6 2.03116 -0.00022 0.00000 -0.00144 -0.00144 2.02973 R7 2.61756 0.00015 0.00000 -0.00954 -0.00954 2.60802 R8 2.03322 0.00033 0.00000 0.00107 0.00107 2.03429 R9 2.60733 -0.00203 0.00000 0.00202 0.00203 2.60936 R10 2.03322 0.00033 0.00000 0.00107 0.00107 2.03429 R11 2.60733 -0.00203 0.00000 0.00202 0.00203 2.60936 R12 4.05067 0.00298 0.00000 -0.00038 -0.00037 4.05030 R13 2.02949 -0.00013 0.00000 -0.00052 -0.00052 2.02897 R14 2.02968 -0.00004 0.00000 -0.00016 -0.00016 2.02952 R15 2.02968 -0.00004 0.00000 -0.00016 -0.00016 2.02952 R16 2.02949 -0.00013 0.00000 -0.00052 -0.00052 2.02897 A1 1.99938 0.00002 0.00000 0.00501 0.00484 2.00422 A2 1.60979 -0.00029 0.00000 -0.01495 -0.01491 1.59488 A3 2.06962 0.00016 0.00000 0.00726 0.00711 2.07672 A4 1.76680 -0.00027 0.00000 -0.00621 -0.00619 1.76062 A5 2.08487 -0.00016 0.00000 0.00269 0.00258 2.08745 A6 1.80719 0.00052 0.00000 -0.00700 -0.00700 1.80018 A7 1.76680 -0.00027 0.00000 -0.00621 -0.00619 1.76062 A8 1.60979 -0.00029 0.00000 -0.01495 -0.01491 1.59488 A9 1.80719 0.00052 0.00000 -0.00700 -0.00700 1.80018 A10 1.99938 0.00002 0.00000 0.00501 0.00484 2.00422 A11 2.08487 -0.00016 0.00000 0.00269 0.00258 2.08745 A12 2.06962 0.00016 0.00000 0.00726 0.00711 2.07672 A13 2.04828 0.00021 0.00000 0.00168 0.00168 2.04996 A14 2.12372 -0.00042 0.00000 -0.00159 -0.00160 2.12212 A15 2.05136 0.00016 0.00000 0.00074 0.00075 2.05211 A16 2.04828 0.00021 0.00000 0.00168 0.00168 2.04996 A17 2.12372 -0.00042 0.00000 -0.00159 -0.00160 2.12212 A18 2.05136 0.00016 0.00000 0.00074 0.00075 2.05211 A19 1.80240 -0.00027 0.00000 0.00235 0.00236 1.80476 A20 2.09342 -0.00008 0.00000 -0.00430 -0.00431 2.08910 A21 2.07413 0.00003 0.00000 -0.00084 -0.00087 2.07326 A22 1.76889 0.00000 0.00000 0.00042 0.00042 1.76931 A23 1.57938 0.00035 0.00000 0.00789 0.00789 1.58727 A24 2.00259 0.00004 0.00000 0.00013 0.00011 2.00270 A25 1.80240 -0.00027 0.00000 0.00235 0.00236 1.80476 A26 2.07413 0.00003 0.00000 -0.00084 -0.00087 2.07326 A27 2.09342 -0.00008 0.00000 -0.00430 -0.00431 2.08910 A28 1.57938 0.00035 0.00000 0.00789 0.00789 1.58727 A29 1.76889 0.00000 0.00000 0.00042 0.00042 1.76931 A30 2.00259 0.00004 0.00000 0.00013 0.00011 2.00270 D1 2.01724 -0.00009 0.00000 0.00072 0.00072 2.01796 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09653 -0.00017 0.00000 -0.00179 -0.00182 -2.09835 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01724 0.00009 0.00000 -0.00072 -0.00072 -2.01796 D6 2.16941 -0.00009 0.00000 -0.00252 -0.00254 2.16687 D7 -2.16941 0.00009 0.00000 0.00252 0.00254 -2.16687 D8 2.09653 0.00017 0.00000 0.00179 0.00182 2.09835 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.89736 -0.00026 0.00000 -0.02017 -0.02022 -2.91759 D11 0.61803 -0.00016 0.00000 -0.02286 -0.02291 0.59511 D12 -0.30842 -0.00023 0.00000 0.01065 0.01068 -0.29774 D13 -3.07622 -0.00013 0.00000 0.00796 0.00800 -3.06822 D14 1.63719 -0.00028 0.00000 -0.00071 -0.00068 1.63651 D15 -1.13061 -0.00017 0.00000 -0.00340 -0.00337 -1.13397 D16 -1.63719 0.00028 0.00000 0.00071 0.00068 -1.63651 D17 1.13061 0.00017 0.00000 0.00340 0.00337 1.13397 D18 0.30842 0.00023 0.00000 -0.01065 -0.01068 0.29774 D19 3.07622 0.00013 0.00000 -0.00796 -0.00800 3.06822 D20 2.89736 0.00026 0.00000 0.02017 0.02022 2.91759 D21 -0.61803 0.00016 0.00000 0.02286 0.02291 -0.59511 D22 -1.12819 0.00023 0.00000 -0.00810 -0.00810 -1.13629 D23 0.58300 0.00049 0.00000 0.00237 0.00236 0.58536 D24 -3.07714 0.00047 0.00000 -0.00823 -0.00822 -3.08536 D25 1.63897 0.00013 0.00000 -0.00522 -0.00522 1.63375 D26 -2.93302 0.00040 0.00000 0.00525 0.00524 -2.92778 D27 -0.30997 0.00037 0.00000 -0.00534 -0.00534 -0.31531 D28 1.12819 -0.00023 0.00000 0.00810 0.00810 1.13629 D29 3.07714 -0.00047 0.00000 0.00823 0.00822 3.08536 D30 -0.58300 -0.00049 0.00000 -0.00237 -0.00236 -0.58536 D31 -1.63897 -0.00013 0.00000 0.00522 0.00522 -1.63375 D32 0.30997 -0.00037 0.00000 0.00534 0.00534 0.31531 D33 2.93302 -0.00040 0.00000 -0.00525 -0.00524 2.92778 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09166 -0.00009 0.00000 -0.00165 -0.00166 -2.09332 D36 2.17780 -0.00020 0.00000 -0.00362 -0.00362 2.17418 D37 -2.17780 0.00020 0.00000 0.00362 0.00362 -2.17418 D38 2.01372 0.00012 0.00000 0.00196 0.00196 2.01568 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09166 0.00009 0.00000 0.00165 0.00166 2.09332 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01372 -0.00012 0.00000 -0.00196 -0.00196 -2.01568 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.020096 0.001800 NO RMS Displacement 0.005564 0.001200 NO Predicted change in Energy= 5.018313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232558 0.230304 -0.505470 2 1 0 0.978568 0.121937 0.259635 3 1 0 -0.054541 1.243506 -0.715094 4 6 0 -1.328050 -0.360580 0.859617 5 1 0 -1.908457 0.541568 0.906553 6 1 0 -0.619485 -0.483125 1.657475 7 6 0 -1.860896 -1.483602 0.259960 8 1 0 -2.714379 -1.346043 -0.381520 9 6 0 0.154021 -0.720705 -1.502518 10 1 0 -0.447651 -0.487804 -2.364259 11 6 0 0.430574 -2.051001 -1.256599 12 6 0 -1.120898 -2.638427 0.100497 13 1 0 -0.394066 -2.894407 0.848570 14 1 0 -1.548187 -3.476847 -0.416490 15 1 0 0.309832 -2.773356 -2.041727 16 1 0 1.183018 -2.297285 -0.530929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074085 0.000000 3 H 1.073753 1.809786 0.000000 4 C 2.155946 2.431725 2.583532 0.000000 5 H 2.583532 2.988227 2.561145 1.073753 0.000000 6 H 2.431725 2.207676 2.988227 1.074085 1.809786 7 C 2.811745 3.261949 3.413322 1.380106 2.126419 8 H 3.344349 4.025406 3.727167 2.105579 2.423163 9 C 1.380106 2.120166 2.126419 2.811745 3.413322 10 H 2.105579 3.048066 2.423163 3.344349 3.727167 11 C 2.409930 2.705720 3.373772 3.229343 4.107518 12 C 3.229343 3.471698 4.107518 2.409930 3.373772 13 H 3.462644 3.365903 4.436513 2.700505 3.755351 14 H 4.113629 4.448919 4.960028 3.374615 4.245927 15 H 3.374615 3.758482 4.245927 4.113629 4.960028 16 H 2.700505 2.553316 3.755351 3.462644 4.436513 6 7 8 9 10 6 H 0.000000 7 C 2.120166 0.000000 8 H 3.048066 1.076500 0.000000 9 C 3.261949 2.783565 3.142515 0.000000 10 H 4.025406 3.142515 3.131435 1.076500 0.000000 11 C 3.471698 2.805839 3.339680 1.380813 2.107552 12 C 2.705720 1.380813 2.107552 2.805839 3.339680 13 H 2.553316 2.118589 3.048672 3.248537 4.014584 14 H 3.758482 2.128003 2.429311 3.416619 3.733545 15 H 4.448919 3.416619 3.733545 2.128003 2.429311 16 H 3.365903 3.248537 4.014584 2.118589 3.048672 11 12 13 14 15 11 C 0.000000 12 C 2.143326 0.000000 13 H 2.413111 1.073976 0.000000 14 H 2.579596 1.073685 1.808759 0.000000 15 H 1.073685 2.579596 2.977237 2.566813 0.000000 16 H 1.073976 2.413111 2.178708 2.977237 1.808759 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 0.178864 -1.204905 1.077973 2 1 0 1.250048 -1.279425 1.103838 3 1 0 -0.341985 -2.121756 1.280572 4 6 0 0.178864 -1.204905 -1.077973 5 1 0 -0.341985 -2.121756 -1.280572 6 1 0 1.250048 -1.279425 -1.103838 7 6 0 -0.415494 0.000480 -1.391782 8 1 0 -1.477849 -0.000383 -1.565717 9 6 0 -0.415494 0.000480 1.391782 10 1 0 -1.477849 -0.000383 1.565717 11 6 0 0.178864 1.205016 1.071663 12 6 0 0.178864 1.205016 -1.071663 13 1 0 1.250486 1.273850 -1.089354 14 1 0 -0.334102 2.124163 -1.283406 15 1 0 -0.334102 2.124163 1.283406 16 1 0 1.250486 1.273850 1.089354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419356 3.7381908 2.3750398 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 228.7050205872 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000151 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") 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) = -231.602766338 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316608 0.000311983 -0.000552859 2 1 -0.000276987 -0.000098110 0.000284877 3 1 0.000063255 0.000169608 0.000241156 4 6 -0.000615390 0.000198857 -0.000291510 5 1 0.000150728 0.000202727 0.000164642 6 1 0.000313346 0.000125405 -0.000231496 7 6 0.000145525 0.001503617 0.000064356 8 1 -0.000055691 -0.000283933 0.000264352 9 6 -0.000544592 0.001242321 0.000668011 10 1 0.000357650 -0.000127432 -0.000097204 11 6 -0.000726404 -0.001676150 0.000806760 12 6 0.001439422 -0.000856115 -0.001087720 13 1 -0.000479703 -0.000391051 0.000528023 14 1 0.000189591 -0.000087627 -0.000362185 15 1 -0.000306323 -0.000275392 0.000071599 16 1 0.000662182 0.000041294 -0.000470801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676150 RMS 0.000578291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593457 RMS 0.000353381 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07224 0.00579 0.01401 0.01957 0.01970 Eigenvalues --- 0.02092 0.04053 0.04955 0.05242 0.05745 Eigenvalues --- 0.06282 0.06417 0.06571 0.06724 0.07248 Eigenvalues --- 0.07838 0.08088 0.08277 0.08591 0.08689 Eigenvalues --- 0.09553 0.09860 0.14199 0.14974 0.14990 Eigenvalues --- 0.15871 0.19221 0.24393 0.34432 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34442 0.34455 Eigenvalues --- 0.34496 0.34598 0.35262 0.38438 0.39977 Eigenvalues --- 0.40513 0.476111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R7 R4 D21 1 0.61294 -0.49499 -0.14575 -0.14575 0.13057 D11 R9 R11 D12 D18 1 -0.13057 0.12840 0.12840 0.12479 -0.12479 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00460 -0.00868 0.00109 -0.07224 2 R2 -0.00558 -0.00182 0.00000 0.00579 3 R3 0.63956 0.61294 0.00000 0.01401 4 R4 -0.05022 -0.14575 0.00018 0.01957 5 R5 -0.00558 -0.00182 0.00000 0.01970 6 R6 -0.00460 -0.00868 -0.00006 0.02092 7 R7 -0.05022 -0.14575 0.00000 0.04053 8 R8 -0.00158 -0.00851 -0.00100 0.04955 9 R9 0.04228 0.12840 0.00000 0.05242 10 R10 -0.00158 -0.00851 -0.00008 0.05745 11 R11 0.04228 0.12840 0.00000 0.06282 12 R12 -0.54043 -0.49499 0.00000 0.06417 13 R13 0.00155 0.00330 0.00000 0.06571 14 R14 0.00064 0.00311 0.00016 0.06724 15 R15 0.00064 0.00311 0.00038 0.07248 16 R16 0.00155 0.00330 0.00000 0.07838 17 A1 0.02094 0.02362 -0.00003 0.08088 18 A2 -0.02956 -0.12087 0.00000 0.08277 19 A3 0.01879 0.04658 -0.00065 0.08591 20 A4 -0.01914 -0.00066 0.00000 0.08689 21 A5 0.02933 0.04270 -0.00023 0.09553 22 A6 -0.08660 -0.10406 0.00054 0.09860 23 A7 -0.01914 -0.00066 -0.00126 0.14199 24 A8 -0.02956 -0.12087 0.00000 0.14974 25 A9 -0.08660 -0.10406 -0.00020 0.14990 26 A10 0.02094 0.02362 0.00000 0.15871 27 A11 0.02933 0.04270 0.00000 0.19221 28 A12 0.01879 0.04658 0.00115 0.24393 29 A13 0.00483 -0.01484 -0.00001 0.34432 30 A14 -0.00478 0.04872 0.00000 0.34437 31 A15 -0.00644 -0.02804 0.00000 0.34437 32 A16 0.00483 -0.01484 0.00000 0.34441 33 A17 -0.00478 0.04872 0.00000 0.34441 34 A18 -0.00644 -0.02804 0.00002 0.34442 35 A19 0.13743 0.08934 -0.00024 0.34455 36 A20 -0.04347 -0.04257 0.00014 0.34496 37 A21 -0.01084 -0.02998 0.00000 0.34598 38 A22 0.02775 0.01408 -0.00042 0.35262 39 A23 -0.02655 0.06448 0.00000 0.38438 40 A24 -0.01913 -0.01272 -0.00095 0.39977 41 A25 0.13743 0.08934 0.00000 0.40513 42 A26 -0.01084 -0.02998 0.00193 0.47611 43 A27 -0.04347 -0.04257 0.000001000.00000 44 A28 -0.02655 0.06448 0.000001000.00000 45 A29 0.02775 0.01408 0.000001000.00000 46 A30 -0.01913 -0.01272 0.000001000.00000 47 D1 0.01255 -0.00302 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00306 0.00298 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01255 0.00302 0.000001000.00000 52 D6 -0.00949 0.00600 0.000001000.00000 53 D7 0.00949 -0.00600 0.000001000.00000 54 D8 -0.00306 -0.00298 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00562 -0.11941 0.000001000.00000 57 D11 0.02620 -0.13057 0.000001000.00000 58 D12 0.15687 0.12479 0.000001000.00000 59 D13 0.17746 0.11363 0.000001000.00000 60 D14 0.08646 0.07137 0.000001000.00000 61 D15 0.10705 0.06021 0.000001000.00000 62 D16 -0.08646 -0.07137 0.000001000.00000 63 D17 -0.10705 -0.06021 0.000001000.00000 64 D18 -0.15687 -0.12479 0.000001000.00000 65 D19 -0.17746 -0.11363 0.000001000.00000 66 D20 -0.00562 0.11941 0.000001000.00000 67 D21 -0.02620 0.13057 0.000001000.00000 68 D22 -0.00645 -0.03766 0.000001000.00000 69 D23 0.03991 0.08199 0.000001000.00000 70 D24 -0.11745 -0.09796 0.000001000.00000 71 D25 -0.02477 -0.02379 0.000001000.00000 72 D26 0.02158 0.09587 0.000001000.00000 73 D27 -0.13578 -0.08409 0.000001000.00000 74 D28 0.00645 0.03766 0.000001000.00000 75 D29 0.11745 0.09796 0.000001000.00000 76 D30 -0.03991 -0.08199 0.000001000.00000 77 D31 0.02477 0.02379 0.000001000.00000 78 D32 0.13578 0.08409 0.000001000.00000 79 D33 -0.02158 -0.09587 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00265 -0.00113 0.000001000.00000 82 D36 0.01994 -0.00456 0.000001000.00000 83 D37 -0.01994 0.00456 0.000001000.00000 84 D38 -0.02259 0.00343 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00265 0.00113 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02259 -0.00343 0.000001000.00000 RFO step: Lambda0=1.658050560D-05 Lambda=-6.05604178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00342698 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02973 0.00002 0.00000 0.00034 0.00034 2.03007 R2 2.02910 0.00010 0.00000 0.00040 0.00040 2.02950 R3 4.07415 -0.00044 0.00000 -0.01946 -0.01946 4.05469 R4 2.60802 0.00011 0.00000 0.00353 0.00353 2.61155 R5 2.02910 0.00010 0.00000 0.00040 0.00040 2.02950 R6 2.02973 0.00002 0.00000 0.00034 0.00034 2.03007 R7 2.60802 0.00011 0.00000 0.00353 0.00353 2.61155 R8 2.03429 -0.00015 0.00000 -0.00049 -0.00049 2.03380 R9 2.60936 0.00159 0.00000 0.00079 0.00079 2.61015 R10 2.03429 -0.00015 0.00000 -0.00049 -0.00049 2.03380 R11 2.60936 0.00159 0.00000 0.00079 0.00079 2.61015 R12 4.05030 -0.00106 0.00000 0.00053 0.00053 4.05083 R13 2.02897 0.00017 0.00000 0.00044 0.00044 2.02941 R14 2.02952 0.00014 0.00000 0.00032 0.00032 2.02984 R15 2.02952 0.00014 0.00000 0.00032 0.00032 2.02984 R16 2.02897 0.00017 0.00000 0.00044 0.00044 2.02941 A1 2.00422 -0.00009 0.00000 -0.00132 -0.00132 2.00290 A2 1.59488 -0.00014 0.00000 -0.00004 -0.00004 1.59483 A3 2.07672 0.00005 0.00000 -0.00161 -0.00161 2.07512 A4 1.76062 -0.00001 0.00000 0.00179 0.00179 1.76240 A5 2.08745 0.00023 0.00000 0.00128 0.00127 2.08872 A6 1.80018 -0.00022 0.00000 0.00125 0.00125 1.80143 A7 1.76062 -0.00001 0.00000 0.00179 0.00179 1.76240 A8 1.59488 -0.00014 0.00000 -0.00004 -0.00004 1.59483 A9 1.80018 -0.00022 0.00000 0.00125 0.00125 1.80143 A10 2.00422 -0.00009 0.00000 -0.00132 -0.00132 2.00290 A11 2.08745 0.00023 0.00000 0.00128 0.00127 2.08872 A12 2.07672 0.00005 0.00000 -0.00161 -0.00161 2.07512 A13 2.04996 -0.00027 0.00000 -0.00016 -0.00016 2.04981 A14 2.12212 0.00075 0.00000 0.00252 0.00252 2.12464 A15 2.05211 -0.00042 0.00000 -0.00147 -0.00147 2.05064 A16 2.04996 -0.00027 0.00000 -0.00016 -0.00016 2.04981 A17 2.12212 0.00075 0.00000 0.00252 0.00252 2.12464 A18 2.05211 -0.00042 0.00000 -0.00147 -0.00147 2.05064 A19 1.80476 -0.00024 0.00000 -0.00244 -0.00244 1.80232 A20 2.08910 0.00015 0.00000 0.00051 0.00051 2.08961 A21 2.07326 -0.00010 0.00000 0.00063 0.00063 2.07389 A22 1.76931 -0.00015 0.00000 -0.00241 -0.00242 1.76689 A23 1.58727 0.00054 0.00000 0.00425 0.00425 1.59152 A24 2.00270 -0.00011 0.00000 -0.00071 -0.00070 2.00199 A25 1.80476 -0.00024 0.00000 -0.00244 -0.00244 1.80232 A26 2.07326 -0.00010 0.00000 0.00063 0.00063 2.07389 A27 2.08910 0.00015 0.00000 0.00051 0.00051 2.08961 A28 1.58727 0.00054 0.00000 0.00425 0.00425 1.59152 A29 1.76931 -0.00015 0.00000 -0.00241 -0.00242 1.76689 A30 2.00270 -0.00011 0.00000 -0.00071 -0.00070 2.00199 D1 2.01796 -0.00013 0.00000 -0.00115 -0.00115 2.01681 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09835 0.00003 0.00000 0.00148 0.00148 -2.09687 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01796 0.00013 0.00000 0.00115 0.00115 -2.01681 D6 2.16687 0.00016 0.00000 0.00263 0.00263 2.16950 D7 -2.16687 -0.00016 0.00000 -0.00263 -0.00263 -2.16950 D8 2.09835 -0.00003 0.00000 -0.00148 -0.00148 2.09687 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91759 -0.00028 0.00000 0.00175 0.00175 -2.91584 D11 0.59511 -0.00035 0.00000 -0.00063 -0.00063 0.59449 D12 -0.29774 0.00007 0.00000 -0.00211 -0.00211 -0.29985 D13 -3.06822 0.00000 0.00000 -0.00448 -0.00448 -3.07270 D14 1.63651 0.00001 0.00000 0.00157 0.00158 1.63808 D15 -1.13397 -0.00007 0.00000 -0.00080 -0.00080 -1.13477 D16 -1.63651 -0.00001 0.00000 -0.00157 -0.00158 -1.63808 D17 1.13397 0.00007 0.00000 0.00080 0.00080 1.13477 D18 0.29774 -0.00007 0.00000 0.00211 0.00211 0.29985 D19 3.06822 0.00000 0.00000 0.00448 0.00448 3.07270 D20 2.91759 0.00028 0.00000 -0.00175 -0.00175 2.91584 D21 -0.59511 0.00035 0.00000 0.00063 0.00063 -0.59449 D22 -1.13629 -0.00006 0.00000 0.00108 0.00108 -1.13522 D23 0.58536 0.00040 0.00000 0.00488 0.00488 0.59024 D24 -3.08536 0.00022 0.00000 0.00557 0.00557 -3.07979 D25 1.63375 0.00005 0.00000 0.00372 0.00371 1.63747 D26 -2.92778 0.00051 0.00000 0.00752 0.00752 -2.92026 D27 -0.31531 0.00033 0.00000 0.00821 0.00821 -0.30710 D28 1.13629 0.00006 0.00000 -0.00108 -0.00108 1.13522 D29 3.08536 -0.00022 0.00000 -0.00557 -0.00557 3.07979 D30 -0.58536 -0.00040 0.00000 -0.00488 -0.00488 -0.59024 D31 -1.63375 -0.00005 0.00000 -0.00372 -0.00371 -1.63747 D32 0.31531 -0.00033 0.00000 -0.00821 -0.00821 0.30710 D33 2.92778 -0.00051 0.00000 -0.00752 -0.00752 2.92026 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09332 -0.00001 0.00000 -0.00148 -0.00148 -2.09480 D36 2.17418 0.00000 0.00000 -0.00146 -0.00146 2.17272 D37 -2.17418 0.00000 0.00000 0.00146 0.00146 -2.17272 D38 2.01568 -0.00001 0.00000 -0.00002 -0.00002 2.01566 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09332 0.00001 0.00000 0.00148 0.00148 2.09480 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01568 0.00001 0.00000 0.00002 0.00002 -2.01566 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.009016 0.001800 NO RMS Displacement 0.003426 0.001200 NO Predicted change in Energy=-2.200530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228077 0.231183 -0.502080 2 1 0 0.974138 0.123076 0.263266 3 1 0 -0.057061 1.245056 -0.712208 4 6 0 -1.325076 -0.356880 0.856487 5 1 0 -1.906305 0.544887 0.905353 6 1 0 -0.616396 -0.479140 1.654530 7 6 0 -1.858224 -1.482942 0.258499 8 1 0 -2.712631 -1.347207 -0.381705 9 6 0 0.152291 -0.721711 -1.500128 10 1 0 -0.447443 -0.489551 -2.363098 11 6 0 0.431190 -2.052418 -1.256730 12 6 0 -1.120486 -2.639920 0.100543 13 1 0 -0.396819 -2.899179 0.850794 14 1 0 -1.547491 -3.476924 -0.419451 15 1 0 0.307115 -2.774725 -2.041702 16 1 0 1.187081 -2.299475 -0.534667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074266 0.000000 3 H 1.073963 1.809353 0.000000 4 C 2.145648 2.422531 2.575823 0.000000 5 H 2.575823 2.981133 2.554691 1.073963 0.000000 6 H 2.422531 2.197289 2.981133 1.074266 1.809353 7 C 2.805237 3.256008 3.410049 1.381974 2.129042 8 H 3.339696 4.021193 3.725737 2.106935 2.426252 9 C 1.381974 2.121004 2.129042 2.805237 3.410049 10 H 2.106935 3.048605 2.426252 3.339696 3.725737 11 C 2.413624 2.708866 3.377607 3.228778 4.109073 12 C 3.228778 3.471034 4.109073 2.413624 3.377607 13 H 3.466976 3.370272 4.442194 2.706470 3.760733 14 H 4.112119 4.448001 4.960260 3.378189 4.249566 15 H 3.378189 3.762319 4.249566 4.112119 4.960260 16 H 2.706470 2.559452 3.760733 3.466976 4.442194 6 7 8 9 10 6 H 0.000000 7 C 2.121004 0.000000 8 H 3.048605 1.076242 0.000000 9 C 3.256008 2.777483 3.138455 0.000000 10 H 4.021193 3.138455 3.129308 1.076242 0.000000 11 C 3.471034 2.803861 3.338653 1.381234 2.106798 12 C 2.708866 1.381234 2.106798 2.803861 3.338653 13 H 2.559452 2.119492 3.048058 3.251111 4.017209 14 H 3.762319 2.128882 2.427895 3.412963 3.729915 15 H 4.448001 3.412963 3.729915 2.128882 2.427895 16 H 3.370272 3.251111 4.017209 2.119492 3.048058 11 12 13 14 15 11 C 0.000000 12 C 2.143606 0.000000 13 H 2.417491 1.074144 0.000000 14 H 2.577873 1.073919 1.808689 0.000000 15 H 1.073919 2.577873 2.979521 2.562098 0.000000 16 H 1.074144 2.417491 2.188123 2.979521 1.808689 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 -0.372140 -1.161912 1.072824 2 1 0 0.556600 -1.701191 1.098645 3 1 0 -1.243070 -1.756092 1.277345 4 6 0 -0.372140 -1.161912 -1.072824 5 1 0 -1.243070 -1.756092 -1.277345 6 1 0 0.556600 -1.701191 -1.098645 7 6 0 -0.372140 0.183468 -1.388742 8 1 0 -1.325092 0.651693 -1.564654 9 6 0 -0.372140 0.183468 1.388742 10 1 0 -1.325092 0.651693 1.564654 11 6 0 0.692701 1.004120 1.071803 12 6 0 0.692701 1.004120 -1.071803 13 1 0 1.685898 0.595646 -1.094062 14 1 0 0.635135 2.055883 -1.281049 15 1 0 0.635135 2.055883 1.281049 16 1 0 1.685898 0.595646 1.094062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5315262 3.7526542 2.3775209 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 228.7344589145 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974054 0.000000 0.000000 0.226316 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) = -231.602791137 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573217 -0.000775675 -0.000280744 2 1 -0.000039065 0.000023360 -0.000047106 3 1 0.000077970 -0.000067828 -0.000015709 4 6 0.000077914 -0.000529141 -0.000850298 5 1 0.000008774 -0.000094027 0.000044817 6 1 -0.000050575 0.000019002 -0.000037038 7 6 0.000006725 0.000445830 0.000852055 8 1 -0.000078344 -0.000042297 -0.000013557 9 6 0.000603825 0.000671907 0.000329762 10 1 0.000008112 -0.000009563 -0.000089182 11 6 -0.000158771 0.000106302 0.000284462 12 6 0.000226190 0.000252058 -0.000052269 13 1 -0.000151898 -0.000144733 0.000168997 14 1 0.000078341 0.000137656 -0.000215160 15 1 -0.000255604 0.000011216 0.000076947 16 1 0.000219624 -0.000004066 -0.000155979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852055 RMS 0.000304042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873044 RMS 0.000159436 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07470 0.00581 0.01401 0.01405 0.01967 Eigenvalues --- 0.02464 0.03080 0.04050 0.05247 0.05854 Eigenvalues --- 0.06278 0.06414 0.06576 0.06797 0.07144 Eigenvalues --- 0.07842 0.08076 0.08273 0.08398 0.08681 Eigenvalues --- 0.09619 0.09748 0.14445 0.14992 0.15020 Eigenvalues --- 0.15865 0.19234 0.25000 0.34432 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34449 Eigenvalues --- 0.34512 0.34598 0.35355 0.38415 0.39921 Eigenvalues --- 0.40515 0.489571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R7 R4 R9 1 0.59961 -0.50406 -0.13936 -0.13936 0.13315 R11 D21 D11 D12 D18 1 0.13315 0.12636 -0.12636 0.12518 -0.12518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00465 -0.00824 0.00009 -0.07470 2 R2 -0.00563 -0.00085 0.00000 0.00581 3 R3 0.63703 0.59961 0.00000 0.01401 4 R4 -0.05018 -0.13936 -0.00050 0.01405 5 R5 -0.00563 -0.00085 0.00000 0.01967 6 R6 -0.00465 -0.00824 -0.00021 0.02464 7 R7 -0.05018 -0.13936 0.00040 0.03080 8 R8 -0.00167 -0.00945 0.00000 0.04050 9 R9 0.04223 0.13315 0.00000 0.05247 10 R10 -0.00167 -0.00945 -0.00014 0.05854 11 R11 0.04223 0.13315 0.00000 0.06278 12 R12 -0.54231 -0.50406 0.00000 0.06414 13 R13 0.00150 0.00421 0.00000 0.06576 14 R14 0.00059 0.00332 -0.00003 0.06797 15 R15 0.00059 0.00332 0.00007 0.07144 16 R16 0.00150 0.00421 0.00000 0.07842 17 A1 0.02099 0.02220 -0.00007 0.08076 18 A2 -0.03025 -0.12009 0.00000 0.08273 19 A3 0.01886 0.04611 -0.00010 0.08398 20 A4 -0.01934 0.00017 0.00000 0.08681 21 A5 0.02970 0.04405 0.00010 0.09619 22 A6 -0.08581 -0.10340 -0.00010 0.09748 23 A7 -0.01934 0.00017 0.00004 0.14445 24 A8 -0.03025 -0.12009 0.00000 0.14992 25 A9 -0.08581 -0.10340 0.00001 0.15020 26 A10 0.02099 0.02220 0.00000 0.15865 27 A11 0.02970 0.04405 0.00000 0.19234 28 A12 0.01886 0.04611 -0.00026 0.25000 29 A13 0.00481 -0.01653 -0.00006 0.34432 30 A14 -0.00481 0.05325 0.00000 0.34437 31 A15 -0.00652 -0.03086 0.00000 0.34437 32 A16 0.00481 -0.01653 0.00010 0.34439 33 A17 -0.00481 0.05325 0.00000 0.34441 34 A18 -0.00652 -0.03086 0.00000 0.34441 35 A19 0.13790 0.08917 0.00002 0.34449 36 A20 -0.04312 -0.04284 -0.00006 0.34512 37 A21 -0.01097 -0.03152 0.00000 0.34598 38 A22 0.02782 0.01630 0.00015 0.35355 39 A23 -0.02718 0.07150 0.00000 0.38415 40 A24 -0.01921 -0.01533 -0.00091 0.39921 41 A25 0.13790 0.08917 0.00000 0.40515 42 A26 -0.01097 -0.03152 -0.00088 0.48957 43 A27 -0.04312 -0.04284 0.000001000.00000 44 A28 -0.02718 0.07150 0.000001000.00000 45 A29 0.02782 0.01630 0.000001000.00000 46 A30 -0.01921 -0.01533 0.000001000.00000 47 D1 0.01236 -0.00442 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00310 0.00329 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01236 0.00442 0.000001000.00000 52 D6 -0.00926 0.00770 0.000001000.00000 53 D7 0.00926 -0.00770 0.000001000.00000 54 D8 -0.00310 -0.00329 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00614 -0.11562 0.000001000.00000 57 D11 0.02731 -0.12636 0.000001000.00000 58 D12 0.15730 0.12518 0.000001000.00000 59 D13 0.17847 0.11444 0.000001000.00000 60 D14 0.08710 0.07366 0.000001000.00000 61 D15 0.10827 0.06292 0.000001000.00000 62 D16 -0.08710 -0.07366 0.000001000.00000 63 D17 -0.10827 -0.06292 0.000001000.00000 64 D18 -0.15730 -0.12518 0.000001000.00000 65 D19 -0.17847 -0.11444 0.000001000.00000 66 D20 -0.00614 0.11562 0.000001000.00000 67 D21 -0.02731 0.12636 0.000001000.00000 68 D22 -0.00475 -0.03435 0.000001000.00000 69 D23 0.04131 0.09321 0.000001000.00000 70 D24 -0.11618 -0.09716 0.000001000.00000 71 D25 -0.02366 -0.02071 0.000001000.00000 72 D26 0.02241 0.10685 0.000001000.00000 73 D27 -0.13509 -0.08352 0.000001000.00000 74 D28 0.00475 0.03435 0.000001000.00000 75 D29 0.11618 0.09716 0.000001000.00000 76 D30 -0.04131 -0.09321 0.000001000.00000 77 D31 0.02366 0.02071 0.000001000.00000 78 D32 0.13509 0.08352 0.000001000.00000 79 D33 -0.02241 -0.10685 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00296 -0.00183 0.000001000.00000 82 D36 0.01973 -0.00446 0.000001000.00000 83 D37 -0.01973 0.00446 0.000001000.00000 84 D38 -0.02269 0.00263 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00296 0.00183 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02269 -0.00263 0.000001000.00000 RFO step: Lambda0=1.001277525D-07 Lambda=-2.95111532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319891 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 ClnCor: largest displacement from symmetrization is 3.19D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00006 0.00000 0.00002 0.00002 2.03009 R2 2.02950 -0.00008 0.00000 -0.00018 -0.00018 2.02932 R3 4.05469 -0.00013 0.00000 -0.01157 -0.01157 4.04312 R4 2.61155 -0.00087 0.00000 -0.00198 -0.00198 2.60958 R5 2.02950 -0.00008 0.00000 -0.00018 -0.00018 2.02932 R6 2.03007 -0.00006 0.00000 0.00002 0.00002 2.03009 R7 2.61155 -0.00087 0.00000 -0.00198 -0.00198 2.60958 R8 2.03380 0.00006 0.00000 0.00028 0.00028 2.03409 R9 2.61015 -0.00012 0.00000 0.00009 0.00009 2.61024 R10 2.03380 0.00006 0.00000 0.00028 0.00028 2.03409 R11 2.61015 -0.00012 0.00000 0.00009 0.00009 2.61024 R12 4.05083 -0.00003 0.00000 -0.01108 -0.01109 4.03974 R13 2.02941 -0.00003 0.00000 0.00003 0.00003 2.02945 R14 2.02984 0.00005 0.00000 0.00036 0.00036 2.03020 R15 2.02984 0.00005 0.00000 0.00036 0.00036 2.03020 R16 2.02941 -0.00003 0.00000 0.00003 0.00003 2.02945 A1 2.00290 0.00000 0.00000 -0.00094 -0.00094 2.00196 A2 1.59483 -0.00006 0.00000 -0.00056 -0.00055 1.59428 A3 2.07512 0.00000 0.00000 -0.00155 -0.00155 2.07356 A4 1.76240 0.00000 0.00000 0.00270 0.00270 1.76510 A5 2.08872 -0.00005 0.00000 -0.00050 -0.00052 2.08820 A6 1.80143 0.00015 0.00000 0.00351 0.00352 1.80495 A7 1.76240 0.00000 0.00000 0.00270 0.00270 1.76510 A8 1.59483 -0.00006 0.00000 -0.00056 -0.00055 1.59428 A9 1.80143 0.00015 0.00000 0.00351 0.00352 1.80495 A10 2.00290 0.00000 0.00000 -0.00094 -0.00094 2.00196 A11 2.08872 -0.00005 0.00000 -0.00050 -0.00052 2.08820 A12 2.07512 0.00000 0.00000 -0.00155 -0.00155 2.07356 A13 2.04981 0.00007 0.00000 0.00075 0.00074 2.05055 A14 2.12464 -0.00019 0.00000 -0.00197 -0.00197 2.12267 A15 2.05064 0.00008 0.00000 0.00007 0.00006 2.05070 A16 2.04981 0.00007 0.00000 0.00075 0.00074 2.05055 A17 2.12464 -0.00019 0.00000 -0.00197 -0.00197 2.12267 A18 2.05064 0.00008 0.00000 0.00007 0.00006 2.05070 A19 1.80232 0.00006 0.00000 0.00324 0.00323 1.80555 A20 2.08961 -0.00003 0.00000 -0.00284 -0.00284 2.08677 A21 2.07389 0.00001 0.00000 0.00126 0.00124 2.07514 A22 1.76689 -0.00011 0.00000 -0.00285 -0.00285 1.76404 A23 1.59152 0.00008 0.00000 0.00409 0.00408 1.59560 A24 2.00199 0.00001 0.00000 -0.00054 -0.00054 2.00145 A25 1.80232 0.00006 0.00000 0.00324 0.00323 1.80555 A26 2.07389 0.00001 0.00000 0.00126 0.00124 2.07514 A27 2.08961 -0.00003 0.00000 -0.00284 -0.00284 2.08677 A28 1.59152 0.00008 0.00000 0.00409 0.00408 1.59560 A29 1.76689 -0.00011 0.00000 -0.00285 -0.00285 1.76404 A30 2.00199 0.00001 0.00000 -0.00054 -0.00054 2.00145 D1 2.01681 -0.00001 0.00000 -0.00077 -0.00077 2.01604 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09687 0.00000 0.00000 0.00119 0.00120 -2.09568 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01681 0.00001 0.00000 0.00077 0.00077 -2.01604 D6 2.16950 0.00001 0.00000 0.00196 0.00197 2.17147 D7 -2.16950 -0.00001 0.00000 -0.00196 -0.00197 -2.17147 D8 2.09687 0.00000 0.00000 -0.00119 -0.00120 2.09568 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91584 -0.00003 0.00000 0.00334 0.00334 -2.91250 D11 0.59449 0.00010 0.00000 0.00683 0.00683 0.60132 D12 -0.29985 -0.00012 0.00000 -0.00317 -0.00317 -0.30302 D13 -3.07270 0.00001 0.00000 0.00031 0.00031 -3.07239 D14 1.63808 -0.00004 0.00000 0.00241 0.00241 1.64050 D15 -1.13477 0.00009 0.00000 0.00590 0.00590 -1.12887 D16 -1.63808 0.00004 0.00000 -0.00241 -0.00241 -1.64050 D17 1.13477 -0.00009 0.00000 -0.00590 -0.00590 1.12887 D18 0.29985 0.00012 0.00000 0.00317 0.00317 0.30302 D19 3.07270 -0.00001 0.00000 -0.00031 -0.00031 3.07239 D20 2.91584 0.00003 0.00000 -0.00334 -0.00334 2.91250 D21 -0.59449 -0.00010 0.00000 -0.00683 -0.00683 -0.60132 D22 -1.13522 0.00013 0.00000 0.00604 0.00604 -1.12918 D23 0.59024 0.00027 0.00000 0.01322 0.01323 0.60346 D24 -3.07979 0.00024 0.00000 0.00867 0.00867 -3.07112 D25 1.63747 0.00000 0.00000 0.00269 0.00269 1.64016 D26 -2.92026 0.00014 0.00000 0.00987 0.00987 -2.91039 D27 -0.30710 0.00011 0.00000 0.00532 0.00532 -0.30178 D28 1.13522 -0.00013 0.00000 -0.00604 -0.00604 1.12918 D29 3.07979 -0.00024 0.00000 -0.00867 -0.00867 3.07112 D30 -0.59024 -0.00027 0.00000 -0.01322 -0.01323 -0.60346 D31 -1.63747 0.00000 0.00000 -0.00269 -0.00269 -1.64016 D32 0.30710 -0.00011 0.00000 -0.00532 -0.00532 0.30178 D33 2.92026 -0.00014 0.00000 -0.00987 -0.00987 2.91039 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09480 -0.00004 0.00000 -0.00299 -0.00300 -2.09780 D36 2.17272 -0.00006 0.00000 -0.00304 -0.00304 2.16968 D37 -2.17272 0.00006 0.00000 0.00304 0.00304 -2.16968 D38 2.01566 0.00002 0.00000 0.00005 0.00004 2.01570 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09480 0.00004 0.00000 0.00299 0.00300 2.09780 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01566 -0.00002 0.00000 -0.00005 -0.00004 -2.01570 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.010929 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-1.473596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225037 0.229902 -0.501274 2 1 0 0.970678 0.121687 0.264481 3 1 0 -0.057369 1.244198 -0.712562 4 6 0 -1.323684 -0.356482 0.853415 5 1 0 -1.906274 0.544157 0.904703 6 1 0 -0.614565 -0.478525 1.651116 7 6 0 -1.858499 -1.483084 0.260370 8 1 0 -2.715377 -1.349635 -0.377259 9 6 0 0.154077 -0.721074 -1.500059 10 1 0 -0.442273 -0.488982 -2.365577 11 6 0 0.429627 -2.051979 -1.253694 12 6 0 -1.117802 -2.637874 0.099865 13 1 0 -0.397134 -2.901128 0.851885 14 1 0 -1.544684 -3.472685 -0.423778 15 1 0 0.301332 -2.773738 -2.038515 16 1 0 1.188870 -2.300627 -0.535416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074277 0.000000 3 H 1.073868 1.808736 0.000000 4 C 2.139525 2.416523 2.572550 0.000000 5 H 2.572550 2.977452 2.554223 1.073868 0.000000 6 H 2.416523 2.189979 2.977452 1.074277 1.808736 7 C 2.802775 3.252621 3.410093 1.380928 2.127711 8 H 3.340113 4.020400 3.728995 2.106590 2.425804 9 C 1.380928 2.119124 2.127711 2.802775 3.410093 10 H 2.106590 3.047384 2.425804 3.340113 3.728995 11 C 2.411426 2.705996 3.375614 3.223154 4.105488 12 C 3.223154 3.464682 4.105488 2.411426 3.375614 13 H 3.467201 3.369474 4.443721 2.708084 3.761686 14 H 4.104518 4.440749 4.954239 3.375024 4.246249 15 H 3.375024 3.759694 4.246249 4.104518 4.954239 16 H 2.708084 2.560283 3.761686 3.467201 4.443721 6 7 8 9 10 6 H 0.000000 7 C 2.119124 0.000000 8 H 3.047384 1.076392 0.000000 9 C 3.252621 2.780329 3.144763 0.000000 10 H 4.020400 3.144763 3.140244 1.076392 0.000000 11 C 3.464682 2.802062 3.339532 1.381279 2.107001 12 C 2.705996 1.381279 2.107001 2.802062 3.339532 13 H 2.560283 2.120453 3.048307 3.253937 4.021510 14 H 3.759694 2.127216 2.424877 3.408156 3.726711 15 H 4.440749 3.408156 3.726711 2.127216 2.424877 16 H 3.369474 3.253937 4.021510 2.120453 3.048307 11 12 13 14 15 11 C 0.000000 12 C 2.137740 0.000000 13 H 2.416206 1.074337 0.000000 14 H 2.570033 1.073937 1.808553 0.000000 15 H 1.073937 2.570033 2.976323 2.550231 0.000000 16 H 1.074337 2.416206 2.191031 2.976323 1.808553 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 -0.371584 -1.160847 1.069762 2 1 0 0.557822 -1.699028 1.094989 3 1 0 -1.240807 -1.756372 1.277111 4 6 0 -0.371584 -1.160847 -1.069762 5 1 0 -1.240807 -1.756372 -1.277111 6 1 0 0.557822 -1.699028 -1.094989 7 6 0 -0.371584 0.182397 -1.390165 8 1 0 -1.324144 0.650228 -1.570122 9 6 0 -0.371584 0.182397 1.390165 10 1 0 -1.324144 0.650228 1.570122 11 6 0 0.691637 1.003531 1.068870 12 6 0 0.691637 1.003531 -1.068870 13 1 0 1.686554 0.599018 -1.095515 14 1 0 0.629765 2.055660 -1.275115 15 1 0 0.629765 2.055660 1.275115 16 1 0 1.686554 0.599018 1.095515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390784 3.7597561 2.3816844 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 228.8884206293 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.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) = -231.602800107 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.000313671 0.000324919 -0.000006833 2 1 -0.000053408 0.000073106 0.000026310 3 1 -0.000042192 0.000061667 0.000055534 4 6 -0.000150227 0.000149276 0.000398945 5 1 0.000028461 0.000088418 -0.000006267 6 1 -0.000002328 0.000092446 -0.000018370 7 6 -0.000172541 0.000198797 0.000060814 8 1 0.000103352 -0.000003829 -0.000076449 9 6 -0.000014859 0.000258500 -0.000077113 10 1 -0.000073515 -0.000070795 0.000078259 11 6 -0.000087375 -0.000617782 -0.000118872 12 6 0.000140349 -0.000531560 -0.000318066 13 1 -0.000081225 0.000083353 -0.000016696 14 1 0.000043245 -0.000111324 0.000055613 15 1 0.000093075 -0.000092457 0.000012026 16 1 -0.000044482 0.000097264 -0.000048835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617782 RMS 0.000176269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543664 RMS 0.000128415 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07504 0.00580 0.01395 0.01514 0.01970 Eigenvalues --- 0.02467 0.03282 0.04068 0.05254 0.05788 Eigenvalues --- 0.06269 0.06416 0.06591 0.06781 0.07158 Eigenvalues --- 0.07844 0.08072 0.08282 0.08325 0.08681 Eigenvalues --- 0.09676 0.09777 0.14484 0.14973 0.15008 Eigenvalues --- 0.15917 0.19252 0.25196 0.34434 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34442 0.34456 Eigenvalues --- 0.34526 0.34598 0.35398 0.38415 0.40090 Eigenvalues --- 0.40515 0.497301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R7 R4 R11 1 0.58933 -0.50833 -0.14754 -0.14754 0.13670 R9 A2 A8 D26 D33 1 0.13670 -0.12200 -0.12200 0.12100 -0.12100 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00466 -0.01027 0.00025 -0.07504 2 R2 -0.00565 -0.00177 0.00000 0.00580 3 R3 0.63624 0.58933 0.00000 0.01395 4 R4 -0.05029 -0.14754 0.00009 0.01514 5 R5 -0.00565 -0.00177 0.00000 0.01970 6 R6 -0.00466 -0.01027 -0.00009 0.02467 7 R7 -0.05029 -0.14754 -0.00014 0.03282 8 R8 -0.00166 -0.00756 0.00000 0.04068 9 R9 0.04220 0.13670 0.00000 0.05254 10 R10 -0.00166 -0.00756 -0.00007 0.05788 11 R11 0.04220 0.13670 0.00000 0.06269 12 R12 -0.54315 -0.50833 0.00000 0.06416 13 R13 0.00150 0.00386 0.00000 0.06591 14 R14 0.00060 0.00197 0.00010 0.06781 15 R15 0.00060 0.00197 -0.00003 0.07158 16 R16 0.00150 0.00386 0.00000 0.07844 17 A1 0.02114 0.01950 -0.00006 0.08072 18 A2 -0.03042 -0.12200 0.00000 0.08282 19 A3 0.01905 0.04730 -0.00015 0.08325 20 A4 -0.01919 0.00274 0.00000 0.08681 21 A5 0.03013 0.04265 0.00016 0.09676 22 A6 -0.08564 -0.09619 -0.00012 0.09777 23 A7 -0.01919 0.00274 -0.00010 0.14484 24 A8 -0.03042 -0.12200 0.00000 0.14973 25 A9 -0.08564 -0.09619 -0.00009 0.15008 26 A10 0.02114 0.01950 0.00000 0.15917 27 A11 0.03013 0.04265 0.00000 0.19252 28 A12 0.01905 0.04730 0.00050 0.25196 29 A13 0.00479 -0.01453 0.00000 0.34434 30 A14 -0.00501 0.04934 0.00000 0.34437 31 A15 -0.00647 -0.03334 0.00000 0.34437 32 A16 0.00479 -0.01453 0.00000 0.34441 33 A17 -0.00501 0.04934 0.00000 0.34441 34 A18 -0.00647 -0.03334 -0.00004 0.34442 35 A19 0.13819 0.09401 -0.00015 0.34456 36 A20 -0.04324 -0.04420 -0.00006 0.34526 37 A21 -0.01144 -0.03343 0.00000 0.34598 38 A22 0.02794 0.00635 -0.00019 0.35398 39 A23 -0.02720 0.08253 0.00000 0.38415 40 A24 -0.01943 -0.01574 0.00010 0.40090 41 A25 0.13819 0.09401 0.00000 0.40515 42 A26 -0.01144 -0.03343 0.00097 0.49730 43 A27 -0.04324 -0.04420 0.000001000.00000 44 A28 -0.02720 0.08253 0.000001000.00000 45 A29 0.02794 0.00635 0.000001000.00000 46 A30 -0.01943 -0.01574 0.000001000.00000 47 D1 0.01242 -0.00764 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00312 0.00194 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01242 0.00764 0.000001000.00000 52 D6 -0.00930 0.00957 0.000001000.00000 53 D7 0.00930 -0.00957 0.000001000.00000 54 D8 -0.00312 -0.00194 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00642 -0.11669 0.000001000.00000 57 D11 0.02789 -0.11346 0.000001000.00000 58 D12 0.15707 0.11382 0.000001000.00000 59 D13 0.17854 0.11706 0.000001000.00000 60 D14 0.08726 0.06990 0.000001000.00000 61 D15 0.10873 0.07313 0.000001000.00000 62 D16 -0.08726 -0.06990 0.000001000.00000 63 D17 -0.10873 -0.07313 0.000001000.00000 64 D18 -0.15707 -0.11382 0.000001000.00000 65 D19 -0.17854 -0.11706 0.000001000.00000 66 D20 -0.00642 0.11669 0.000001000.00000 67 D21 -0.02789 0.11346 0.000001000.00000 68 D22 -0.00431 -0.02290 0.000001000.00000 69 D23 0.04222 0.12041 0.000001000.00000 70 D24 -0.11543 -0.07567 0.000001000.00000 71 D25 -0.02349 -0.02231 0.000001000.00000 72 D26 0.02304 0.12100 0.000001000.00000 73 D27 -0.13461 -0.07508 0.000001000.00000 74 D28 0.00431 0.02290 0.000001000.00000 75 D29 0.11543 0.07567 0.000001000.00000 76 D30 -0.04222 -0.12041 0.000001000.00000 77 D31 0.02349 0.02231 0.000001000.00000 78 D32 0.13461 0.07508 0.000001000.00000 79 D33 -0.02304 -0.12100 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00336 -0.00498 0.000001000.00000 82 D36 0.01942 -0.00846 0.000001000.00000 83 D37 -0.01942 0.00846 0.000001000.00000 84 D38 -0.02278 0.00348 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00336 0.00498 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02278 -0.00348 0.000001000.00000 RFO step: Lambda0=8.301309984D-07 Lambda=-5.60972827D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115858 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 7.55D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00003 0.00000 -0.00005 -0.00005 2.03004 R2 2.02932 0.00006 0.00000 0.00014 0.00014 2.02945 R3 4.04312 0.00017 0.00000 0.00033 0.00033 4.04345 R4 2.60958 0.00042 0.00000 0.00137 0.00137 2.61095 R5 2.02932 0.00006 0.00000 0.00014 0.00014 2.02945 R6 2.03009 -0.00003 0.00000 -0.00005 -0.00005 2.03004 R7 2.60958 0.00042 0.00000 0.00137 0.00137 2.61095 R8 2.03409 -0.00004 0.00000 -0.00007 -0.00007 2.03402 R9 2.61024 0.00054 0.00000 0.00044 0.00044 2.61068 R10 2.03409 -0.00004 0.00000 -0.00007 -0.00007 2.03402 R11 2.61024 0.00054 0.00000 0.00044 0.00044 2.61068 R12 4.03974 -0.00005 0.00000 0.00413 0.00413 4.04387 R13 2.02945 0.00004 0.00000 0.00006 0.00006 2.02951 R14 2.03020 -0.00009 0.00000 -0.00025 -0.00025 2.02995 R15 2.03020 -0.00009 0.00000 -0.00025 -0.00025 2.02995 R16 2.02945 0.00004 0.00000 0.00006 0.00006 2.02951 A1 2.00196 -0.00005 0.00000 -0.00034 -0.00034 2.00161 A2 1.59428 0.00003 0.00000 0.00075 0.00075 1.59503 A3 2.07356 0.00006 0.00000 0.00063 0.00063 2.07420 A4 1.76510 -0.00002 0.00000 -0.00079 -0.00079 1.76432 A5 2.08820 0.00004 0.00000 -0.00007 -0.00007 2.08813 A6 1.80495 -0.00011 0.00000 -0.00034 -0.00034 1.80461 A7 1.76510 -0.00002 0.00000 -0.00079 -0.00079 1.76432 A8 1.59428 0.00003 0.00000 0.00075 0.00075 1.59503 A9 1.80495 -0.00011 0.00000 -0.00034 -0.00034 1.80461 A10 2.00196 -0.00005 0.00000 -0.00034 -0.00034 2.00161 A11 2.08820 0.00004 0.00000 -0.00007 -0.00007 2.08813 A12 2.07356 0.00006 0.00000 0.00063 0.00063 2.07420 A13 2.05055 -0.00010 0.00000 -0.00050 -0.00050 2.05004 A14 2.12267 0.00030 0.00000 0.00100 0.00100 2.12367 A15 2.05070 -0.00019 0.00000 -0.00078 -0.00078 2.04992 A16 2.05055 -0.00010 0.00000 -0.00050 -0.00050 2.05004 A17 2.12267 0.00030 0.00000 0.00100 0.00100 2.12367 A18 2.05070 -0.00019 0.00000 -0.00078 -0.00078 2.04992 A19 1.80555 -0.00008 0.00000 -0.00100 -0.00100 1.80455 A20 2.08677 0.00010 0.00000 0.00131 0.00131 2.08809 A21 2.07514 -0.00009 0.00000 -0.00081 -0.00081 2.07433 A22 1.76404 0.00000 0.00000 0.00029 0.00029 1.76433 A23 1.59560 0.00008 0.00000 -0.00032 -0.00032 1.59528 A24 2.00145 -0.00002 0.00000 -0.00003 -0.00003 2.00143 A25 1.80555 -0.00008 0.00000 -0.00100 -0.00100 1.80455 A26 2.07514 -0.00009 0.00000 -0.00081 -0.00081 2.07433 A27 2.08677 0.00010 0.00000 0.00131 0.00131 2.08809 A28 1.59560 0.00008 0.00000 -0.00032 -0.00032 1.59528 A29 1.76404 0.00000 0.00000 0.00029 0.00029 1.76433 A30 2.00145 -0.00002 0.00000 -0.00003 -0.00003 2.00143 D1 2.01604 -0.00004 0.00000 -0.00027 -0.00027 2.01577 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09568 -0.00005 0.00000 -0.00082 -0.00082 -2.09650 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01604 0.00004 0.00000 0.00027 0.00027 -2.01577 D6 2.17147 -0.00001 0.00000 -0.00055 -0.00055 2.17092 D7 -2.17147 0.00001 0.00000 0.00055 0.00055 -2.17092 D8 2.09568 0.00005 0.00000 0.00082 0.00082 2.09650 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91250 -0.00005 0.00000 -0.00115 -0.00115 -2.91365 D11 0.60132 -0.00003 0.00000 -0.00012 -0.00012 0.60120 D12 -0.30302 0.00004 0.00000 -0.00079 -0.00079 -0.30382 D13 -3.07239 0.00006 0.00000 0.00024 0.00024 -3.07215 D14 1.64050 -0.00004 0.00000 -0.00205 -0.00205 1.63845 D15 -1.12887 -0.00002 0.00000 -0.00101 -0.00101 -1.12988 D16 -1.64050 0.00004 0.00000 0.00205 0.00205 -1.63845 D17 1.12887 0.00002 0.00000 0.00101 0.00101 1.12988 D18 0.30302 -0.00004 0.00000 0.00079 0.00079 0.30382 D19 3.07239 -0.00006 0.00000 -0.00024 -0.00024 3.07215 D20 2.91250 0.00005 0.00000 0.00115 0.00115 2.91365 D21 -0.60132 0.00003 0.00000 0.00012 0.00012 -0.60120 D22 -1.12918 -0.00004 0.00000 -0.00068 -0.00068 -1.12985 D23 0.60346 -0.00002 0.00000 -0.00192 -0.00192 0.60154 D24 -3.07112 -0.00004 0.00000 -0.00096 -0.00096 -3.07208 D25 1.64016 -0.00004 0.00000 -0.00166 -0.00166 1.63850 D26 -2.91039 -0.00002 0.00000 -0.00290 -0.00290 -2.91329 D27 -0.30178 -0.00004 0.00000 -0.00194 -0.00194 -0.30372 D28 1.12918 0.00004 0.00000 0.00068 0.00068 1.12985 D29 3.07112 0.00004 0.00000 0.00096 0.00096 3.07208 D30 -0.60346 0.00002 0.00000 0.00192 0.00192 -0.60154 D31 -1.64016 0.00004 0.00000 0.00166 0.00166 -1.63850 D32 0.30178 0.00004 0.00000 0.00194 0.00194 0.30372 D33 2.91039 0.00002 0.00000 0.00290 0.00290 2.91329 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09780 0.00008 0.00000 0.00111 0.00111 -2.09670 D36 2.16968 0.00009 0.00000 0.00117 0.00117 2.17085 D37 -2.16968 -0.00009 0.00000 -0.00117 -0.00117 -2.17085 D38 2.01570 -0.00001 0.00000 -0.00007 -0.00007 2.01564 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09780 -0.00008 0.00000 -0.00111 -0.00111 2.09670 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01570 0.00001 0.00000 0.00007 0.00007 -2.01564 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-2.389810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225385 0.230394 -0.500803 2 1 0 0.971466 0.123185 0.264624 3 1 0 -0.057993 1.244518 -0.711987 4 6 0 -1.323465 -0.356038 0.853998 5 1 0 -1.905845 0.544875 0.904356 6 1 0 -0.615066 -0.477515 1.652387 7 6 0 -1.858308 -1.483148 0.260250 8 1 0 -2.713866 -1.348866 -0.378914 9 6 0 0.153983 -0.721246 -1.499930 10 1 0 -0.444168 -0.489502 -2.364253 11 6 0 0.430249 -2.052497 -1.254933 12 6 0 -1.118762 -2.638990 0.100010 13 1 0 -0.397950 -2.901562 0.851944 14 1 0 -1.545442 -3.474271 -0.423113 15 1 0 0.302607 -2.774554 -2.039629 16 1 0 1.189135 -2.300652 -0.536303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.073940 1.808574 0.000000 4 C 2.139702 2.417379 2.572063 0.000000 5 H 2.572063 2.977582 2.552767 1.073940 0.000000 6 H 2.417379 2.191759 2.977582 1.074248 1.808574 7 C 2.803070 3.253912 3.409771 1.381655 2.128382 8 H 3.338880 4.020292 3.726961 2.106893 2.426095 9 C 1.381655 2.120140 2.128382 2.803070 3.409771 10 H 2.106893 3.048016 2.426095 3.338880 3.726961 11 C 2.412938 2.708424 3.376903 3.225069 4.106848 12 C 3.225069 3.467818 4.106848 2.412938 3.376903 13 H 3.468086 3.371845 4.444258 2.708555 3.762236 14 H 4.106873 4.444040 4.956099 3.376931 4.248011 15 H 3.376931 3.762160 4.248011 4.106873 4.956099 16 H 2.708555 2.562002 3.762236 3.468086 4.444258 6 7 8 9 10 6 H 0.000000 7 C 2.120140 0.000000 8 H 3.048016 1.076357 0.000000 9 C 3.253912 2.779935 3.142474 0.000000 10 H 4.020292 3.142474 3.135539 1.076357 0.000000 11 C 3.467818 2.803110 3.338857 1.381512 2.106691 12 C 2.708424 1.381512 2.106691 2.803110 3.338857 13 H 2.562002 2.120057 3.047842 3.254185 4.020459 14 H 3.762160 2.128248 2.425802 3.409798 3.726885 15 H 4.444040 3.409798 3.726885 2.128248 2.425802 16 H 3.371845 3.254185 4.020459 2.120057 3.047842 11 12 13 14 15 11 C 0.000000 12 C 2.139925 0.000000 13 H 2.417800 1.074206 0.000000 14 H 2.572298 1.073968 1.808453 0.000000 15 H 1.073968 2.572298 2.977936 2.553039 0.000000 16 H 1.074206 2.417800 2.192524 2.977936 1.808453 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 0.178336 -1.206501 1.069851 2 1 0 1.249685 -1.280951 1.095880 3 1 0 -0.340149 -2.124033 1.276384 4 6 0 0.178336 -1.206501 -1.069851 5 1 0 -0.340149 -2.124033 -1.276384 6 1 0 1.249685 -1.280951 -1.095880 7 6 0 -0.413920 0.000035 -1.389968 8 1 0 -1.475489 0.000122 -1.567770 9 6 0 -0.413920 0.000035 1.389968 10 1 0 -1.475489 0.000122 1.567770 11 6 0 0.178336 1.206438 1.069962 12 6 0 0.178336 1.206438 -1.069962 13 1 0 1.249624 1.281051 -1.096262 14 1 0 -0.340182 2.123978 -1.276520 15 1 0 -0.340182 2.123978 1.276520 16 1 0 1.249624 1.281051 1.096262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344909 3.7585140 2.3799475 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 228.8214416349 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974075 0.000000 0.000000 -0.226226 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) = -231.602802351 A.U. after 10 cycles NFock= 10 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 -0.000021317 -0.000124753 -0.000091094 2 1 0.000005790 0.000006240 -0.000005934 3 1 -0.000006760 -0.000007463 -0.000006649 4 6 -0.000032980 -0.000129169 -0.000080892 5 1 -0.000002809 -0.000005967 -0.000010105 6 1 -0.000008193 0.000000946 0.000006298 7 6 0.000099643 0.000048066 0.000060224 8 1 0.000008581 0.000020530 -0.000014751 9 6 0.000031355 0.000022211 0.000119956 10 1 -0.000022079 0.000008921 0.000012068 11 6 0.000017037 0.000076819 -0.000077247 12 6 -0.000102106 0.000031708 0.000026970 13 1 0.000049217 0.000011813 0.000008253 14 1 0.000006955 0.000029004 -0.000012009 15 1 -0.000022850 0.000017719 0.000014061 16 1 0.000000518 -0.000006626 0.000050850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129169 RMS 0.000048721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167735 RMS 0.000030569 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07298 0.00581 0.01044 0.01396 0.01970 Eigenvalues --- 0.02332 0.03114 0.04065 0.05253 0.05725 Eigenvalues --- 0.06270 0.06415 0.06589 0.06948 0.07166 Eigenvalues --- 0.07845 0.08081 0.08280 0.08430 0.08679 Eigenvalues --- 0.09719 0.09806 0.14483 0.14970 0.15019 Eigenvalues --- 0.15907 0.19252 0.25395 0.34434 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34509 Eigenvalues --- 0.34556 0.34598 0.35459 0.38414 0.40260 Eigenvalues --- 0.40519 0.521611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R7 R4 R9 1 0.59108 -0.50454 -0.14305 -0.14305 0.13476 R11 A2 A8 D26 D33 1 0.13476 -0.12699 -0.12699 0.12555 -0.12555 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00467 -0.00991 -0.00001 -0.07298 2 R2 -0.00565 -0.00268 0.00000 0.00581 3 R3 0.63608 0.59108 0.00005 0.01044 4 R4 -0.05023 -0.14305 0.00000 0.01396 5 R5 -0.00565 -0.00268 0.00000 0.01970 6 R6 -0.00467 -0.00991 -0.00001 0.02332 7 R7 -0.05023 -0.14305 -0.00001 0.03114 8 R8 -0.00167 -0.00724 0.00000 0.04065 9 R9 0.04221 0.13476 0.00000 0.05253 10 R10 -0.00167 -0.00724 -0.00003 0.05725 11 R11 0.04221 0.13476 0.00000 0.06270 12 R12 -0.54319 -0.50454 0.00000 0.06415 13 R13 0.00149 0.00463 0.00000 0.06589 14 R14 0.00058 0.00063 -0.00003 0.06948 15 R15 0.00058 0.00063 -0.00003 0.07166 16 R16 0.00149 0.00463 0.00000 0.07845 17 A1 0.02110 0.02214 0.00001 0.08081 18 A2 -0.03041 -0.12699 0.00000 0.08280 19 A3 0.01911 0.04313 0.00002 0.08430 20 A4 -0.01932 0.00428 0.00000 0.08679 21 A5 0.03005 0.04428 0.00001 0.09719 22 A6 -0.08553 -0.09355 -0.00003 0.09806 23 A7 -0.01932 0.00428 -0.00006 0.14483 24 A8 -0.03041 -0.12699 0.00000 0.14970 25 A9 -0.08553 -0.09355 0.00001 0.15019 26 A10 0.02110 0.02214 0.00000 0.15907 27 A11 0.03005 0.04428 0.00000 0.19252 28 A12 0.01911 0.04313 0.00001 0.25395 29 A13 0.00474 -0.00957 -0.00001 0.34434 30 A14 -0.00497 0.04051 0.00000 0.34437 31 A15 -0.00651 -0.02879 0.00000 0.34437 32 A16 0.00474 -0.00957 -0.00001 0.34441 33 A17 -0.00497 0.04051 0.00000 0.34441 34 A18 -0.00651 -0.02879 0.00000 0.34441 35 A19 0.13820 0.09680 -0.00003 0.34509 36 A20 -0.04316 -0.04763 0.00004 0.34556 37 A21 -0.01138 -0.03017 0.00000 0.34598 38 A22 0.02789 0.00816 0.00001 0.35459 39 A23 -0.02726 0.08088 0.00000 0.38414 40 A24 -0.01940 -0.01683 -0.00010 0.40260 41 A25 0.13820 0.09680 0.00000 0.40519 42 A26 -0.01138 -0.03017 -0.00024 0.52161 43 A27 -0.04316 -0.04763 0.000001000.00000 44 A28 -0.02726 0.08088 0.000001000.00000 45 A29 0.02789 0.00816 0.000001000.00000 46 A30 -0.01940 -0.01683 0.000001000.00000 47 D1 0.01237 -0.00581 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00311 0.00739 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01237 0.00581 0.000001000.00000 52 D6 -0.00926 0.01319 0.000001000.00000 53 D7 0.00926 -0.01319 0.000001000.00000 54 D8 -0.00311 -0.00739 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00639 -0.11868 0.000001000.00000 57 D11 0.02801 -0.11857 0.000001000.00000 58 D12 0.15711 0.11312 0.000001000.00000 59 D13 0.17873 0.11324 0.000001000.00000 60 D14 0.08722 0.07378 0.000001000.00000 61 D15 0.10884 0.07390 0.000001000.00000 62 D16 -0.08722 -0.07378 0.000001000.00000 63 D17 -0.10884 -0.07390 0.000001000.00000 64 D18 -0.15711 -0.11312 0.000001000.00000 65 D19 -0.17873 -0.11324 0.000001000.00000 66 D20 -0.00639 0.11868 0.000001000.00000 67 D21 -0.02801 0.11857 0.000001000.00000 68 D22 -0.00406 -0.02216 0.000001000.00000 69 D23 0.04224 0.12176 0.000001000.00000 70 D24 -0.11540 -0.07769 0.000001000.00000 71 D25 -0.02339 -0.01837 0.000001000.00000 72 D26 0.02291 0.12555 0.000001000.00000 73 D27 -0.13473 -0.07390 0.000001000.00000 74 D28 0.00406 0.02216 0.000001000.00000 75 D29 0.11540 0.07769 0.000001000.00000 76 D30 -0.04224 -0.12176 0.000001000.00000 77 D31 0.02339 0.01837 0.000001000.00000 78 D32 0.13473 0.07390 0.000001000.00000 79 D33 -0.02291 -0.12555 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00327 -0.00812 0.000001000.00000 82 D36 0.01951 -0.01034 0.000001000.00000 83 D37 -0.01951 0.01034 0.000001000.00000 84 D38 -0.02278 0.00222 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00327 0.00812 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02278 -0.00222 0.000001000.00000 RFO step: Lambda0=2.689083241D-09 Lambda=-4.37872921D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042438 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 6.88D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R3 4.04345 -0.00002 0.00000 0.00135 0.00135 4.04480 R4 2.61095 -0.00017 0.00000 -0.00061 -0.00061 2.61034 R5 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R6 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 2.61095 -0.00017 0.00000 -0.00061 -0.00061 2.61034 R8 2.03402 0.00000 0.00000 -0.00001 -0.00001 2.03400 R9 2.61068 -0.00009 0.00000 -0.00028 -0.00028 2.61040 R10 2.03402 0.00000 0.00000 -0.00001 -0.00001 2.03400 R11 2.61068 -0.00009 0.00000 -0.00028 -0.00028 2.61040 R12 4.04387 0.00000 0.00000 0.00063 0.00063 4.04450 R13 2.02951 -0.00002 0.00000 -0.00008 -0.00008 2.02942 R14 2.02995 0.00004 0.00000 0.00013 0.00013 2.03008 R15 2.02995 0.00004 0.00000 0.00013 0.00013 2.03008 R16 2.02951 -0.00002 0.00000 -0.00008 -0.00008 2.02942 A1 2.00161 0.00000 0.00000 0.00017 0.00017 2.00179 A2 1.59503 0.00001 0.00000 0.00002 0.00002 1.59505 A3 2.07420 0.00000 0.00000 0.00023 0.00023 2.07443 A4 1.76432 -0.00001 0.00000 -0.00031 -0.00031 1.76400 A5 2.08813 -0.00001 0.00000 -0.00001 -0.00001 2.08812 A6 1.80461 0.00000 0.00000 -0.00043 -0.00043 1.80418 A7 1.76432 -0.00001 0.00000 -0.00031 -0.00031 1.76400 A8 1.59503 0.00001 0.00000 0.00002 0.00002 1.59505 A9 1.80461 0.00000 0.00000 -0.00043 -0.00043 1.80418 A10 2.00161 0.00000 0.00000 0.00017 0.00017 2.00179 A11 2.08813 -0.00001 0.00000 -0.00001 -0.00001 2.08812 A12 2.07420 0.00000 0.00000 0.00023 0.00023 2.07443 A13 2.05004 -0.00001 0.00000 -0.00021 -0.00021 2.04983 A14 2.12367 0.00000 0.00000 0.00017 0.00017 2.12383 A15 2.04992 0.00001 0.00000 0.00004 0.00004 2.04996 A16 2.05004 -0.00001 0.00000 -0.00021 -0.00021 2.04983 A17 2.12367 0.00000 0.00000 0.00017 0.00017 2.12383 A18 2.04992 0.00001 0.00000 0.00004 0.00004 2.04996 A19 1.80455 -0.00001 0.00000 -0.00032 -0.00032 1.80424 A20 2.08809 0.00000 0.00000 0.00011 0.00011 2.08820 A21 2.07433 0.00001 0.00000 0.00006 0.00006 2.07438 A22 1.76433 -0.00001 0.00000 -0.00013 -0.00013 1.76420 A23 1.59528 -0.00001 0.00000 -0.00045 -0.00045 1.59483 A24 2.00143 0.00001 0.00000 0.00030 0.00030 2.00172 A25 1.80455 -0.00001 0.00000 -0.00032 -0.00032 1.80424 A26 2.07433 0.00001 0.00000 0.00006 0.00006 2.07438 A27 2.08809 0.00000 0.00000 0.00011 0.00011 2.08820 A28 1.59528 -0.00001 0.00000 -0.00045 -0.00045 1.59483 A29 1.76433 -0.00001 0.00000 -0.00013 -0.00013 1.76420 A30 2.00143 0.00001 0.00000 0.00030 0.00030 2.00172 D1 2.01577 0.00000 0.00000 0.00014 0.00014 2.01591 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09650 -0.00001 0.00000 -0.00018 -0.00018 -2.09667 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01577 0.00000 0.00000 -0.00014 -0.00014 -2.01591 D6 2.17092 -0.00001 0.00000 -0.00032 -0.00032 2.17060 D7 -2.17092 0.00001 0.00000 0.00032 0.00032 -2.17060 D8 2.09650 0.00001 0.00000 0.00018 0.00018 2.09667 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91365 0.00000 0.00000 -0.00085 -0.00085 -2.91450 D11 0.60120 0.00001 0.00000 -0.00082 -0.00082 0.60038 D12 -0.30382 0.00000 0.00000 0.00000 0.00000 -0.30381 D13 -3.07215 0.00000 0.00000 0.00003 0.00003 -3.07212 D14 1.63845 -0.00001 0.00000 -0.00069 -0.00069 1.63776 D15 -1.12988 -0.00001 0.00000 -0.00066 -0.00066 -1.13055 D16 -1.63845 0.00001 0.00000 0.00069 0.00069 -1.63776 D17 1.12988 0.00001 0.00000 0.00066 0.00066 1.13055 D18 0.30382 0.00000 0.00000 0.00000 0.00000 0.30381 D19 3.07215 0.00000 0.00000 -0.00003 -0.00003 3.07212 D20 2.91365 0.00000 0.00000 0.00085 0.00085 2.91450 D21 -0.60120 -0.00001 0.00000 0.00082 0.00082 -0.60038 D22 -1.12985 0.00000 0.00000 -0.00072 -0.00072 -1.13058 D23 0.60154 -0.00002 0.00000 -0.00143 -0.00143 0.60011 D24 -3.07208 0.00002 0.00000 -0.00039 -0.00039 -3.07247 D25 1.63850 -0.00001 0.00000 -0.00080 -0.00080 1.63770 D26 -2.91329 -0.00003 0.00000 -0.00151 -0.00151 -2.91480 D27 -0.30372 0.00001 0.00000 -0.00047 -0.00047 -0.30419 D28 1.12985 0.00000 0.00000 0.00072 0.00072 1.13058 D29 3.07208 -0.00002 0.00000 0.00039 0.00039 3.07247 D30 -0.60154 0.00002 0.00000 0.00143 0.00143 -0.60011 D31 -1.63850 0.00001 0.00000 0.00080 0.00080 -1.63770 D32 0.30372 -0.00001 0.00000 0.00047 0.00047 0.30419 D33 2.91329 0.00003 0.00000 0.00151 0.00151 2.91480 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09670 0.00000 0.00000 0.00013 0.00013 -2.09657 D36 2.17085 -0.00001 0.00000 -0.00006 -0.00006 2.17080 D37 -2.17085 0.00001 0.00000 0.00006 0.00006 -2.17080 D38 2.01564 0.00001 0.00000 0.00018 0.00018 2.01582 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09670 0.00000 0.00000 -0.00013 -0.00013 2.09657 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01564 -0.00001 0.00000 -0.00018 -0.00018 -2.01582 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001844 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.176060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225717 0.230271 -0.501042 2 1 0 0.971801 0.123105 0.264379 3 1 0 -0.058026 1.244291 -0.712166 4 6 0 -1.323650 -0.356357 0.854213 5 1 0 -1.905917 0.544634 0.904211 6 1 0 -0.615275 -0.477801 1.652618 7 6 0 -1.858102 -1.483045 0.260062 8 1 0 -2.713132 -1.348318 -0.379703 9 6 0 0.153759 -0.721305 -1.499743 10 1 0 -0.445144 -0.489602 -2.363546 11 6 0 0.430371 -2.052377 -1.255002 12 6 0 -1.118879 -2.638961 0.100150 13 1 0 -0.397667 -2.901256 0.851893 14 1 0 -1.545464 -3.474176 -0.423067 15 1 0 0.302613 -2.774449 -2.039607 16 1 0 1.188953 -2.300523 -0.535947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073928 1.808658 0.000000 4 C 2.140417 2.418033 2.572435 0.000000 5 H 2.572435 2.977975 2.552822 1.073928 0.000000 6 H 2.418033 2.192512 2.977975 1.074242 1.808658 7 C 2.803040 3.253934 3.409379 1.381332 2.128074 8 H 3.338188 4.019783 3.725821 2.106464 2.425551 9 C 1.381332 2.119987 2.128074 2.803040 3.409379 10 H 2.106464 3.047808 2.425551 3.338188 3.725821 11 C 2.412638 2.708208 3.376570 3.225192 4.106692 12 C 3.225192 3.467985 4.106692 2.412638 3.376570 13 H 3.467780 3.371554 4.443782 2.708129 3.761877 14 H 4.106834 4.444056 4.955803 3.376601 4.247638 15 H 3.376601 3.761912 4.247638 4.106834 4.955803 16 H 2.708129 2.561572 3.761877 3.467780 4.443782 6 7 8 9 10 6 H 0.000000 7 C 2.119987 0.000000 8 H 3.047808 1.076349 0.000000 9 C 3.253934 2.779343 3.141130 0.000000 10 H 4.019783 3.141130 3.133176 1.076349 0.000000 11 C 3.467985 2.802975 3.338182 1.381364 2.106576 12 C 2.708208 1.381364 2.106576 2.802975 3.338182 13 H 2.561572 2.120014 3.047922 3.253682 4.019624 14 H 3.761912 2.128147 2.425820 3.409529 3.726103 15 H 4.444056 3.409529 3.726103 2.128147 2.425820 16 H 3.371554 3.253682 4.019624 2.120014 3.047922 11 12 13 14 15 11 C 0.000000 12 C 2.140256 0.000000 13 H 2.417695 1.074273 0.000000 14 H 2.572461 1.073925 1.808645 0.000000 15 H 1.073925 2.572461 2.977791 2.553078 0.000000 16 H 1.074273 2.417695 2.191881 2.977791 1.808645 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 0.178364 -1.206312 1.070209 2 1 0 1.249702 -1.280829 1.096256 3 1 0 -0.340335 -2.123782 1.276411 4 6 0 0.178364 -1.206312 -1.070209 5 1 0 -0.340335 -2.123782 -1.276411 6 1 0 1.249702 -1.280829 -1.096256 7 6 0 -0.413948 0.000000 -1.389671 8 1 0 -1.475658 -0.000073 -1.566588 9 6 0 -0.413948 0.000000 1.389671 10 1 0 -1.475658 -0.000073 1.566588 11 6 0 0.178364 1.206326 1.070128 12 6 0 0.178364 1.206326 -1.070128 13 1 0 1.249746 1.280743 -1.095941 14 1 0 -0.340141 2.123856 -1.276539 15 1 0 -0.340141 2.123856 1.276539 16 1 0 1.249746 1.280743 1.095941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352984 3.7584279 2.3802019 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 228.8347201854 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 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) = -231.602802395 A.U. after 10 cycles NFock= 10 Conv=0.10D-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 -0.000012896 0.000041796 0.000050308 2 1 0.000002157 0.000009960 0.000001617 3 1 -0.000001190 0.000003734 0.000011093 4 6 0.000030150 0.000058094 0.000012655 5 1 0.000008744 0.000007495 0.000002404 6 1 -0.000002573 0.000008169 0.000005755 7 6 -0.000055476 0.000000951 0.000004209 8 1 -0.000025050 -0.000015539 0.000002237 9 6 0.000006141 0.000024281 -0.000049689 10 1 0.000009417 -0.000002489 -0.000027913 11 6 0.000001301 -0.000076916 0.000049604 12 6 0.000075926 -0.000048662 -0.000015672 13 1 -0.000036882 -0.000009436 0.000000239 14 1 0.000007235 -0.000000288 -0.000013640 15 1 -0.000012736 -0.000007849 0.000003829 16 1 0.000005732 0.000006699 -0.000037035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076916 RMS 0.000027932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083714 RMS 0.000018726 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 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 --- -0.07285 0.00581 0.01397 0.01413 0.01970 Eigenvalues --- 0.02228 0.03257 0.04063 0.05253 0.05511 Eigenvalues --- 0.06271 0.06414 0.06586 0.06961 0.07190 Eigenvalues --- 0.07846 0.08091 0.08279 0.08449 0.08679 Eigenvalues --- 0.09680 0.09890 0.14593 0.14970 0.15025 Eigenvalues --- 0.15901 0.19250 0.25403 0.34431 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34446 0.34516 Eigenvalues --- 0.34594 0.34598 0.35494 0.38413 0.40319 Eigenvalues --- 0.40518 0.535841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R7 R4 R9 1 0.59106 -0.50638 -0.15234 -0.15234 0.12936 R11 A2 A8 D26 D33 1 0.12936 -0.12519 -0.12519 0.12027 -0.12027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00467 -0.00979 0.00001 -0.07285 2 R2 -0.00565 -0.00290 0.00000 0.00581 3 R3 0.63616 0.59106 0.00000 0.01397 4 R4 -0.05027 -0.15234 -0.00003 0.01413 5 R5 -0.00565 -0.00290 0.00000 0.01970 6 R6 -0.00467 -0.00979 -0.00001 0.02228 7 R7 -0.05027 -0.15234 0.00003 0.03257 8 R8 -0.00167 -0.00737 0.00000 0.04063 9 R9 0.04220 0.12936 0.00000 0.05253 10 R10 -0.00167 -0.00737 -0.00002 0.05511 11 R11 0.04220 0.12936 0.00000 0.06271 12 R12 -0.54311 -0.50638 0.00000 0.06414 13 R13 0.00149 0.00356 0.00000 0.06586 14 R14 0.00059 0.00319 0.00000 0.06961 15 R15 0.00059 0.00319 0.00001 0.07190 16 R16 0.00149 0.00356 0.00000 0.07846 17 A1 0.02108 0.02236 -0.00002 0.08091 18 A2 -0.03038 -0.12519 0.00000 0.08279 19 A3 0.01909 0.04460 -0.00001 0.08449 20 A4 -0.01933 0.00301 0.00000 0.08679 21 A5 0.03000 0.04269 0.00000 0.09680 22 A6 -0.08557 -0.09429 0.00003 0.09890 23 A7 -0.01933 0.00301 0.00002 0.14593 24 A8 -0.03038 -0.12519 0.00000 0.14970 25 A9 -0.08557 -0.09429 0.00001 0.15025 26 A10 0.02108 0.02236 0.00000 0.15901 27 A11 0.03000 0.04269 0.00000 0.19250 28 A12 0.01909 0.04460 0.00000 0.25403 29 A13 0.00473 -0.01160 0.00000 0.34431 30 A14 -0.00496 0.04100 0.00000 0.34437 31 A15 -0.00652 -0.02787 0.00000 0.34437 32 A16 0.00473 -0.01160 0.00000 0.34441 33 A17 -0.00496 0.04100 0.00000 0.34441 34 A18 -0.00652 -0.02787 0.00001 0.34446 35 A19 0.13819 0.09612 0.00001 0.34516 36 A20 -0.04310 -0.04777 -0.00003 0.34594 37 A21 -0.01131 -0.03000 0.00000 0.34598 38 A22 0.02786 0.00817 0.00001 0.35494 39 A23 -0.02727 0.07974 0.00000 0.38413 40 A24 -0.01935 -0.01572 0.00002 0.40319 41 A25 0.13819 0.09612 0.00000 0.40518 42 A26 -0.01131 -0.03000 0.00016 0.53584 43 A27 -0.04310 -0.04777 0.000001000.00000 44 A28 -0.02727 0.07974 0.000001000.00000 45 A29 0.02786 0.00817 0.000001000.00000 46 A30 -0.01935 -0.01572 0.000001000.00000 47 D1 0.01237 -0.00529 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00311 0.00538 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01237 0.00529 0.000001000.00000 52 D6 -0.00926 0.01067 0.000001000.00000 53 D7 0.00926 -0.01067 0.000001000.00000 54 D8 -0.00311 -0.00538 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00633 -0.11946 0.000001000.00000 57 D11 0.02793 -0.11765 0.000001000.00000 58 D12 0.15712 0.11306 0.000001000.00000 59 D13 0.17872 0.11487 0.000001000.00000 60 D14 0.08719 0.07086 0.000001000.00000 61 D15 0.10879 0.07267 0.000001000.00000 62 D16 -0.08719 -0.07086 0.000001000.00000 63 D17 -0.10879 -0.07267 0.000001000.00000 64 D18 -0.15712 -0.11306 0.000001000.00000 65 D19 -0.17872 -0.11487 0.000001000.00000 66 D20 -0.00633 0.11946 0.000001000.00000 67 D21 -0.02793 0.11765 0.000001000.00000 68 D22 -0.00413 -0.02343 0.000001000.00000 69 D23 0.04215 0.11877 0.000001000.00000 70 D24 -0.11546 -0.07844 0.000001000.00000 71 D25 -0.02345 -0.02193 0.000001000.00000 72 D26 0.02283 0.12027 0.000001000.00000 73 D27 -0.13478 -0.07693 0.000001000.00000 74 D28 0.00413 0.02343 0.000001000.00000 75 D29 0.11546 0.07844 0.000001000.00000 76 D30 -0.04215 -0.11877 0.000001000.00000 77 D31 0.02345 0.02193 0.000001000.00000 78 D32 0.13478 0.07693 0.000001000.00000 79 D33 -0.02283 -0.12027 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00325 -0.00773 0.000001000.00000 82 D36 0.01949 -0.01080 0.000001000.00000 83 D37 -0.01949 0.01080 0.000001000.00000 84 D38 -0.02274 0.00306 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00325 0.00773 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.02274 -0.00306 0.000001000.00000 RFO step: Lambda0=1.306666782D-09 Lambda=-1.84445542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021684 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 4.04480 0.00000 0.00000 -0.00083 -0.00083 4.04398 R4 2.61034 0.00008 0.00000 0.00022 0.00022 2.61056 R5 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R6 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R7 2.61034 0.00008 0.00000 0.00022 0.00022 2.61056 R8 2.03400 0.00002 0.00000 0.00003 0.00003 2.03404 R9 2.61040 0.00008 0.00000 0.00015 0.00015 2.61054 R10 2.03400 0.00002 0.00000 0.00003 0.00003 2.03404 R11 2.61040 0.00008 0.00000 0.00015 0.00015 2.61054 R12 4.04450 -0.00001 0.00000 -0.00051 -0.00051 4.04399 R13 2.02942 0.00000 0.00000 0.00002 0.00002 2.02945 R14 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R15 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02945 A1 2.00179 -0.00001 0.00000 -0.00013 -0.00013 2.00166 A2 1.59505 0.00000 0.00000 0.00004 0.00004 1.59509 A3 2.07443 0.00000 0.00000 -0.00007 -0.00007 2.07436 A4 1.76400 0.00000 0.00000 0.00013 0.00013 1.76414 A5 2.08812 0.00001 0.00000 -0.00002 -0.00002 2.08810 A6 1.80418 0.00000 0.00000 0.00024 0.00024 1.80442 A7 1.76400 0.00000 0.00000 0.00013 0.00013 1.76414 A8 1.59505 0.00000 0.00000 0.00004 0.00004 1.59509 A9 1.80418 0.00000 0.00000 0.00024 0.00024 1.80442 A10 2.00179 -0.00001 0.00000 -0.00013 -0.00013 2.00166 A11 2.08812 0.00001 0.00000 -0.00002 -0.00002 2.08810 A12 2.07443 0.00000 0.00000 -0.00007 -0.00007 2.07436 A13 2.04983 0.00001 0.00000 0.00007 0.00007 2.04990 A14 2.12383 0.00000 0.00000 -0.00005 -0.00005 2.12378 A15 2.04996 -0.00001 0.00000 -0.00006 -0.00006 2.04990 A16 2.04983 0.00001 0.00000 0.00007 0.00007 2.04990 A17 2.12383 0.00000 0.00000 -0.00005 -0.00005 2.12378 A18 2.04996 -0.00001 0.00000 -0.00006 -0.00006 2.04990 A19 1.80424 0.00000 0.00000 0.00018 0.00018 1.80442 A20 2.08820 0.00000 0.00000 -0.00010 -0.00010 2.08810 A21 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A22 1.76420 -0.00001 0.00000 -0.00008 -0.00008 1.76412 A23 1.59483 0.00001 0.00000 0.00028 0.00028 1.59511 A24 2.00172 0.00000 0.00000 -0.00009 -0.00009 2.00163 A25 1.80424 0.00000 0.00000 0.00018 0.00018 1.80442 A26 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A27 2.08820 0.00000 0.00000 -0.00010 -0.00010 2.08810 A28 1.59483 0.00001 0.00000 0.00028 0.00028 1.59511 A29 1.76420 -0.00001 0.00000 -0.00008 -0.00008 1.76412 A30 2.00172 0.00000 0.00000 -0.00009 -0.00009 2.00163 D1 2.01591 -0.00001 0.00000 -0.00011 -0.00011 2.01581 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09667 0.00000 0.00000 0.00002 0.00002 -2.09665 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01591 0.00001 0.00000 0.00011 0.00011 -2.01581 D6 2.17060 0.00000 0.00000 0.00012 0.00012 2.17073 D7 -2.17060 0.00000 0.00000 -0.00012 -0.00012 -2.17073 D8 2.09667 0.00000 0.00000 -0.00002 -0.00002 2.09665 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91450 0.00000 0.00000 0.00043 0.00043 -2.91407 D11 0.60038 0.00001 0.00000 0.00056 0.00056 0.60094 D12 -0.30381 0.00000 0.00000 -0.00005 -0.00005 -0.30387 D13 -3.07212 0.00001 0.00000 0.00008 0.00008 -3.07204 D14 1.63776 0.00000 0.00000 0.00027 0.00027 1.63802 D15 -1.13055 0.00001 0.00000 0.00040 0.00040 -1.13015 D16 -1.63776 0.00000 0.00000 -0.00027 -0.00027 -1.63802 D17 1.13055 -0.00001 0.00000 -0.00040 -0.00040 1.13015 D18 0.30381 0.00000 0.00000 0.00005 0.00005 0.30387 D19 3.07212 -0.00001 0.00000 -0.00008 -0.00008 3.07204 D20 2.91450 0.00000 0.00000 -0.00043 -0.00043 2.91407 D21 -0.60038 -0.00001 0.00000 -0.00056 -0.00056 -0.60094 D22 -1.13058 0.00000 0.00000 0.00042 0.00042 -1.13015 D23 0.60011 0.00002 0.00000 0.00087 0.00087 0.60098 D24 -3.07247 0.00001 0.00000 0.00045 0.00045 -3.07202 D25 1.63770 0.00000 0.00000 0.00032 0.00032 1.63802 D26 -2.91480 0.00002 0.00000 0.00077 0.00077 -2.91403 D27 -0.30419 0.00001 0.00000 0.00034 0.00034 -0.30385 D28 1.13058 0.00000 0.00000 -0.00042 -0.00042 1.13015 D29 3.07247 -0.00001 0.00000 -0.00045 -0.00045 3.07202 D30 -0.60011 -0.00002 0.00000 -0.00087 -0.00087 -0.60098 D31 -1.63770 0.00000 0.00000 -0.00032 -0.00032 -1.63802 D32 0.30419 -0.00001 0.00000 -0.00034 -0.00034 0.30385 D33 2.91480 -0.00002 0.00000 -0.00077 -0.00077 2.91403 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09657 0.00000 0.00000 -0.00011 -0.00011 -2.09668 D36 2.17080 0.00000 0.00000 -0.00007 -0.00007 2.17072 D37 -2.17080 0.00000 0.00000 0.00007 0.00007 -2.17072 D38 2.01582 0.00000 0.00000 -0.00004 -0.00004 2.01578 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09657 0.00000 0.00000 0.00011 0.00011 2.09668 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01582 0.00000 0.00000 0.00004 0.00004 -2.01578 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-9.157011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1404 1.5481 4.0829 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R9 R(7,12) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R12 R(11,12) 2.1403 3.3639 1.5481 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6939 106.6559 116.4788 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3894 112.9207 106.7709 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.856 113.037 121.6515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.07 111.4176 108.016 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6405 112.9144 121.8691 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3719 100.0 55.6245 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.07 111.4176 108.016 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3894 112.9207 106.7709 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3719 100.0 55.6245 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6939 106.6559 116.4788 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6405 112.9144 121.8691 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.856 113.037 121.6515 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4465 115.7285 118.981 -DE/DX = 0.0 ! ! A14 A(4,7,12) 121.6868 125.2858 125.2858 -DE/DX = 0.0 ! ! A15 A(8,7,12) 117.4541 118.981 115.7285 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4465 115.7285 118.981 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.6868 125.2858 125.2858 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.4541 118.981 115.7285 -DE/DX = 0.0 ! ! A19 A(9,11,12) 103.3751 60.9892 110.0 -DE/DX = 0.0 ! ! A20 A(9,11,15) 119.645 121.8691 110.4613 -DE/DX = 0.0 ! ! A21 A(9,11,16) 118.8534 121.6515 110.4479 -DE/DX = 0.0 ! ! A22 A(12,11,15) 101.0814 98.0288 108.887 -DE/DX = 0.0 ! ! A23 A(12,11,16) 91.3768 112.0106 110.3257 -DE/DX = 0.0 ! ! A24 A(15,11,16) 114.6902 116.4788 106.6559 -DE/DX = 0.0 ! ! A25 A(7,12,11) 103.3751 60.9892 110.0 -DE/DX = 0.0 ! ! A26 A(7,12,13) 118.8534 121.6515 110.4479 -DE/DX = 0.0 ! ! A27 A(7,12,14) 119.645 121.8691 110.4613 -DE/DX = 0.0 ! ! A28 A(11,12,13) 91.3768 112.0106 110.3257 -DE/DX = 0.0 ! ! A29 A(11,12,14) 101.0814 98.0288 108.887 -DE/DX = 0.0 ! ! A30 A(13,12,14) 114.6902 116.4788 106.6559 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.5032 120.0091 125.9936 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1304 -120.3967 -117.25 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.5032 -120.0091 -125.9936 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.3664 119.5942 116.7564 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.3664 -119.5942 -116.7564 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1304 120.3967 117.25 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.9888 -179.0749 179.8957 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 34.399 1.7242 0.7187 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.4071 -57.8834 -0.387 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -176.0193 122.9157 -179.564 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8366 60.6126 90.5267 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -64.7756 -118.5883 -88.6504 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8366 -60.6126 -90.5267 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) 64.7756 118.5883 88.6504 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.4071 57.8835 0.387 -DE/DX = 0.0 ! ! D19 D(5,4,7,12) 176.0193 -122.9156 179.564 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9888 179.0749 -179.8957 -DE/DX = 0.0 ! ! D21 D(6,4,7,12) -34.399 -1.7242 -0.7187 -DE/DX = 0.0 ! ! D22 D(4,7,12,11) -64.7772 -98.5799 -118.5883 -DE/DX = 0.0 ! ! D23 D(4,7,12,13) 34.3835 0.7187 3.4316 -DE/DX = 0.0 ! ! D24 D(4,7,12,14) -176.0394 -179.564 121.1814 -DE/DX = 0.0 ! ! D25 D(8,7,12,11) 93.8335 80.5972 60.6126 -DE/DX = 0.0 ! ! D26 D(8,7,12,13) -167.0058 179.8957 -177.3675 -DE/DX = 0.0 ! ! D27 D(8,7,12,14) -17.4287 -0.387 -59.6177 -DE/DX = 0.0 ! ! D28 D(1,9,11,12) 64.7772 98.5799 118.5883 -DE/DX = 0.0 ! ! D29 D(1,9,11,15) 176.0394 179.564 -121.1814 -DE/DX = 0.0 ! ! D30 D(1,9,11,16) -34.3835 -0.7187 -3.4315 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -93.8335 -80.5972 -60.6126 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) 17.4287 0.387 59.6177 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) 167.0058 -179.8957 177.3675 -DE/DX = 0.0 ! ! D34 D(9,11,12,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,12,13) -120.1246 -115.0265 -122.0923 -DE/DX = 0.0 ! ! D36 D(9,11,12,14) 124.3775 122.1059 121.1781 -DE/DX = 0.0 ! ! D37 D(15,11,12,7) -124.3775 -122.1059 -121.1781 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) 115.4979 122.8676 116.7295 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(16,11,12,7) 120.1246 115.0265 122.0924 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D42 D(16,11,12,14) -115.4979 -122.8676 -116.7295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225717 0.230271 -0.501042 2 1 0 0.971801 0.123105 0.264379 3 1 0 -0.058026 1.244291 -0.712166 4 6 0 -1.323650 -0.356357 0.854213 5 1 0 -1.905917 0.544634 0.904211 6 1 0 -0.615275 -0.477801 1.652618 7 6 0 -1.858102 -1.483045 0.260062 8 1 0 -2.713132 -1.348318 -0.379703 9 6 0 0.153759 -0.721305 -1.499743 10 1 0 -0.445144 -0.489602 -2.363546 11 6 0 0.430371 -2.052377 -1.255002 12 6 0 -1.118879 -2.638961 0.100150 13 1 0 -0.397667 -2.901256 0.851893 14 1 0 -1.545464 -3.474176 -0.423067 15 1 0 0.302613 -2.774449 -2.039607 16 1 0 1.188953 -2.300523 -0.535947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073928 1.808658 0.000000 4 C 2.140417 2.418033 2.572435 0.000000 5 H 2.572435 2.977975 2.552822 1.073928 0.000000 6 H 2.418033 2.192512 2.977975 1.074242 1.808658 7 C 2.803040 3.253934 3.409379 1.381332 2.128074 8 H 3.338188 4.019783 3.725821 2.106464 2.425551 9 C 1.381332 2.119987 2.128074 2.803040 3.409379 10 H 2.106464 3.047808 2.425551 3.338188 3.725821 11 C 2.412638 2.708208 3.376570 3.225192 4.106692 12 C 3.225192 3.467985 4.106692 2.412638 3.376570 13 H 3.467780 3.371554 4.443782 2.708129 3.761877 14 H 4.106834 4.444056 4.955803 3.376601 4.247638 15 H 3.376601 3.761912 4.247638 4.106834 4.955803 16 H 2.708129 2.561572 3.761877 3.467780 4.443782 6 7 8 9 10 6 H 0.000000 7 C 2.119987 0.000000 8 H 3.047808 1.076349 0.000000 9 C 3.253934 2.779343 3.141130 0.000000 10 H 4.019783 3.141130 3.133176 1.076349 0.000000 11 C 3.467985 2.802975 3.338182 1.381364 2.106576 12 C 2.708208 1.381364 2.106576 2.802975 3.338182 13 H 2.561572 2.120014 3.047922 3.253682 4.019624 14 H 3.761912 2.128147 2.425820 3.409529 3.726103 15 H 4.444056 3.409529 3.726103 2.128147 2.425820 16 H 3.371554 3.253682 4.019624 2.120014 3.047922 11 12 13 14 15 11 C 0.000000 12 C 2.140256 0.000000 13 H 2.417695 1.074273 0.000000 14 H 2.572461 1.073925 1.808645 0.000000 15 H 1.073925 2.572461 2.977791 2.553078 0.000000 16 H 1.074273 2.417695 2.191881 2.977791 1.808645 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 0.178364 -1.206312 1.070209 2 1 0 1.249702 -1.280829 1.096256 3 1 0 -0.340335 -2.123782 1.276411 4 6 0 0.178364 -1.206312 -1.070209 5 1 0 -0.340335 -2.123782 -1.276411 6 1 0 1.249702 -1.280829 -1.096256 7 6 0 -0.413948 0.000000 -1.389671 8 1 0 -1.475658 -0.000073 -1.566588 9 6 0 -0.413948 0.000000 1.389671 10 1 0 -1.475658 -0.000073 1.566588 11 6 0 0.178364 1.206326 1.070128 12 6 0 0.178364 1.206326 -1.070128 13 1 0 1.249746 1.280743 -1.095941 14 1 0 -0.340141 2.123856 -1.276539 15 1 0 -0.340141 2.123856 1.276539 16 1 0 1.249746 1.280743 1.095941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352984 3.7584279 2.3802019 ********************************************************************** 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 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09241 -1.03914 -0.94466 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66474 -0.62743 -0.61205 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52283 -0.50446 -0.48525 Alpha occ. eigenvalues -- -0.47661 -0.31340 -0.29221 Alpha virt. eigenvalues -- 0.14571 0.17058 0.26440 0.28738 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35701 0.37638 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42536 0.43028 0.48108 0.53561 Alpha virt. eigenvalues -- 0.59317 0.63310 0.84105 0.87170 0.96819 Alpha virt. eigenvalues -- 0.96899 0.98629 1.00487 1.01011 1.07040 Alpha virt. eigenvalues -- 1.08308 1.09474 1.12978 1.16179 1.18646 Alpha virt. eigenvalues -- 1.25700 1.25786 1.31752 1.32588 1.32655 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37369 1.40831 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46690 1.47398 1.61225 1.78609 Alpha virt. eigenvalues -- 1.84861 1.86642 1.97390 2.11068 2.63480 Alpha virt. eigenvalues -- 2.69571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342023 0.395204 0.392479 0.081134 -0.009476 -0.016257 2 H 0.395204 0.477412 -0.023477 -0.016257 0.000225 -0.001570 3 H 0.392479 -0.023477 0.468316 -0.009476 -0.000080 0.000225 4 C 0.081134 -0.016257 -0.009476 5.342023 0.392479 0.395204 5 H -0.009476 0.000225 -0.000080 0.392479 0.468316 -0.023477 6 H -0.016257 -0.001570 0.000225 0.395204 -0.023477 0.477412 7 C -0.032973 -0.000075 0.000416 0.439252 -0.044246 -0.054320 8 H 0.000475 -0.000006 -0.000007 -0.043477 -0.002371 0.002374 9 C 0.439252 -0.054320 -0.044246 -0.032973 0.000416 -0.000075 10 H -0.043477 0.002374 -0.002371 0.000475 -0.000007 -0.000006 11 C -0.105822 0.000907 0.003247 -0.020003 0.000120 0.000332 12 C -0.020003 0.000332 0.000120 -0.105822 0.003247 0.000907 13 H 0.000333 -0.000069 -0.000004 0.000909 -0.000029 0.001746 14 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 15 H 0.003247 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 16 H 0.000909 0.001746 -0.000029 0.000333 -0.000004 -0.000069 7 8 9 10 11 12 1 C -0.032973 0.000475 0.439252 -0.043477 -0.105822 -0.020003 2 H -0.000075 -0.000006 -0.054320 0.002374 0.000907 0.000332 3 H 0.000416 -0.000007 -0.044246 -0.002371 0.003247 0.000120 4 C 0.439252 -0.043477 -0.032973 0.000475 -0.020003 -0.105822 5 H -0.044246 -0.002371 0.000416 -0.000007 0.000120 0.003247 6 H -0.054320 0.002374 -0.000075 -0.000006 0.000332 0.000907 7 C 5.282045 0.407759 -0.086054 -0.000291 -0.032979 0.439198 8 H 0.407759 0.469732 -0.000291 0.000042 0.000474 -0.043462 9 C -0.086054 -0.000291 5.282045 0.407759 0.439198 -0.032979 10 H -0.000291 0.000042 0.407759 0.469732 -0.043462 0.000474 11 C -0.032979 0.000474 0.439198 -0.043462 5.342048 0.081207 12 C 0.439198 -0.043462 -0.032979 0.000474 0.081207 5.342048 13 H -0.054322 0.002374 -0.000074 -0.000006 -0.016281 0.395200 14 H -0.044231 -0.002369 0.000416 -0.000007 -0.009480 0.392473 15 H 0.000416 -0.000007 -0.044231 -0.002369 0.392473 -0.009480 16 H -0.000074 -0.000006 -0.054322 0.002374 0.395200 -0.016281 13 14 15 16 1 C 0.000333 0.000120 0.003247 0.000909 2 H -0.000069 -0.000004 -0.000029 0.001746 3 H -0.000004 -0.000001 -0.000059 -0.000029 4 C 0.000909 0.003247 0.000120 0.000333 5 H -0.000029 -0.000059 -0.000001 -0.000004 6 H 0.001746 -0.000029 -0.000004 -0.000069 7 C -0.054322 -0.044231 0.000416 -0.000074 8 H 0.002374 -0.002369 -0.000007 -0.000006 9 C -0.000074 0.000416 -0.044231 -0.054322 10 H -0.000006 -0.000007 -0.002369 0.002374 11 C -0.016281 -0.009480 0.392473 0.395200 12 C 0.395200 0.392473 -0.009480 -0.016281 13 H 0.477443 -0.023478 0.000226 -0.001573 14 H -0.023478 0.468306 -0.000080 0.000226 15 H 0.000226 -0.000080 0.468306 -0.023478 16 H -0.001573 0.000226 -0.023478 0.477443 Mulliken charges: 1 1 C -0.427169 2 H 0.217606 3 H 0.214946 4 C -0.427169 5 H 0.214946 6 H 0.217606 7 C -0.219523 8 H 0.208765 9 C -0.219523 10 H 0.208765 11 C -0.427179 12 C -0.427179 13 H 0.217604 14 H 0.214950 15 H 0.214950 16 H 0.217604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 4 C 0.005383 7 C -0.010758 9 C -0.010758 11 C 0.005374 12 C 0.005374 Electronic spatial extent (au): = 587.7924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1583 Y= 0.0000 Z= 0.0000 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1424 YY= -35.7154 ZZ= -44.8230 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7512 YY= 3.1782 ZZ= -5.9294 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4117 YYY= 0.0008 ZZZ= 0.0000 XYY= -1.4220 XXY= -0.0014 XXZ= 0.0000 XZZ= -2.2470 YZZ= 0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1430 YYYY= -307.7386 ZZZZ= -435.2052 XXXY= -0.0017 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2287 XXZZ= -76.0085 YYZZ= -116.4630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0029 N-N= 2.288347201854D+02 E-N=-9.960156786247D+02 KE= 2.312144064803D+02 Symmetry A' KE= 1.154371114934D+02 Symmetry A" KE= 1.157772949869D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RHF|3-21G|C6H10|RMT13|13-Oct-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,0.2257169767,0.2302709882,-0.5010416628|H,0.9718010933,0.1231049587 ,0.2643791347|H,-0.058025675,1.2442912046,-0.7121662641|C,-1.323650210 5,-0.3563574543,0.8542125685|H,-1.9059170605,0.5446341741,0.9042114675 |H,-0.6152752361,-0.4778010905,1.6526181066|C,-1.8581019756,-1.4830447 286,0.2600617533|H,-2.7131317166,-1.3483177384,-0.3797033725|C,0.15375 91734,-0.7213047214,-1.4997427382|H,-0.4451436524,-0.4896017951,-2.363 5458381|C,0.4303714899,-2.0523769492,-1.2550024229|C,-1.118878883,-2.6 389611629,0.1001496293|H,-0.3976665601,-2.9012562896,0.8518925654|H,-1 .5454636167,-3.4741760029,-0.4230668872|H,0.3026131023,-2.7744488006,- 2.0396067327|H,1.1889534385,-2.3005230185,-0.5359472472||Version=EM64W -G09RevD.01|State=1-A'|HF=-231.6028024|RMSD=9.978e-010|RMSF=2.793e-005 |Dipole=0.0426324,-0.0107316,0.0440934|Quadrupole=-1.3338793,1.8449397 ,-0.5110604,-1.3060486,2.9494978,1.2136535|PG=CS [X(C6H10)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:10:40 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2257169767,0.2302709882,-0.5010416628 H,0,0.9718010933,0.1231049587,0.2643791347 H,0,-0.058025675,1.2442912046,-0.7121662641 C,0,-1.3236502105,-0.3563574543,0.8542125685 H,0,-1.9059170605,0.5446341741,0.9042114675 H,0,-0.6152752361,-0.4778010905,1.6526181066 C,0,-1.8581019756,-1.4830447286,0.2600617533 H,0,-2.7131317166,-1.3483177384,-0.3797033725 C,0,0.1537591734,-0.7213047214,-1.4997427382 H,0,-0.4451436524,-0.4896017951,-2.3635458381 C,0,0.4303714899,-2.0523769492,-1.2550024229 C,0,-1.118878883,-2.6389611629,0.1001496293 H,0,-0.3976665601,-2.9012562896,0.8518925654 H,0,-1.5454636167,-3.4741760029,-0.4230668872 H,0,0.3026131023,-2.7744488006,-2.0396067327 H,0,1.1889534385,-2.3005230185,-0.5359472472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1404 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.3813 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3813 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0763 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0763 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3814 calculate D2E/DX2 analytically ! ! R12 R(11,12) 2.1403 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6939 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.3894 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.856 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.07 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 119.6405 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.3719 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.07 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.3894 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.3719 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6939 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 119.6405 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.856 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.4465 calculate D2E/DX2 analytically ! ! A14 A(4,7,12) 121.6868 calculate D2E/DX2 analytically ! ! A15 A(8,7,12) 117.4541 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 117.4465 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 121.6868 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.4541 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 103.3751 calculate D2E/DX2 analytically ! ! A20 A(9,11,15) 119.645 calculate D2E/DX2 analytically ! ! A21 A(9,11,16) 118.8534 calculate D2E/DX2 analytically ! ! A22 A(12,11,15) 101.0814 calculate D2E/DX2 analytically ! ! A23 A(12,11,16) 91.3768 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 114.6902 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 103.3751 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 118.8534 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 119.645 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 91.3768 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 101.0814 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 114.6902 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.5032 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -120.1304 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.5032 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 124.3664 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -124.3664 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 120.1304 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -166.9888 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 34.399 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -17.4071 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) -176.0193 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 93.8366 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) -64.7756 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -93.8366 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,12) 64.7756 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 17.4071 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,12) 176.0193 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 166.9888 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,12) -34.399 calculate D2E/DX2 analytically ! ! D22 D(4,7,12,11) -64.7772 calculate D2E/DX2 analytically ! ! D23 D(4,7,12,13) 34.3835 calculate D2E/DX2 analytically ! ! D24 D(4,7,12,14) -176.0394 calculate D2E/DX2 analytically ! ! D25 D(8,7,12,11) 93.8335 calculate D2E/DX2 analytically ! ! D26 D(8,7,12,13) -167.0058 calculate D2E/DX2 analytically ! ! D27 D(8,7,12,14) -17.4287 calculate D2E/DX2 analytically ! ! D28 D(1,9,11,12) 64.7772 calculate D2E/DX2 analytically ! ! D29 D(1,9,11,15) 176.0394 calculate D2E/DX2 analytically ! ! D30 D(1,9,11,16) -34.3835 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -93.8335 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) 17.4287 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,16) 167.0058 calculate D2E/DX2 analytically ! ! D34 D(9,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,11,12,13) -120.1246 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,14) 124.3775 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,7) -124.3775 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) 115.4979 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 0.0 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,7) 120.1246 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,14) -115.4979 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 0.225717 0.230271 -0.501042 2 1 0 0.971801 0.123105 0.264379 3 1 0 -0.058026 1.244291 -0.712166 4 6 0 -1.323650 -0.356357 0.854213 5 1 0 -1.905917 0.544634 0.904211 6 1 0 -0.615275 -0.477801 1.652618 7 6 0 -1.858102 -1.483045 0.260062 8 1 0 -2.713132 -1.348318 -0.379703 9 6 0 0.153759 -0.721305 -1.499743 10 1 0 -0.445144 -0.489602 -2.363546 11 6 0 0.430371 -2.052377 -1.255002 12 6 0 -1.118879 -2.638961 0.100150 13 1 0 -0.397667 -2.901256 0.851893 14 1 0 -1.545464 -3.474176 -0.423067 15 1 0 0.302613 -2.774449 -2.039607 16 1 0 1.188953 -2.300523 -0.535947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073928 1.808658 0.000000 4 C 2.140417 2.418033 2.572435 0.000000 5 H 2.572435 2.977975 2.552822 1.073928 0.000000 6 H 2.418033 2.192512 2.977975 1.074242 1.808658 7 C 2.803040 3.253934 3.409379 1.381332 2.128074 8 H 3.338188 4.019783 3.725821 2.106464 2.425551 9 C 1.381332 2.119987 2.128074 2.803040 3.409379 10 H 2.106464 3.047808 2.425551 3.338188 3.725821 11 C 2.412638 2.708208 3.376570 3.225192 4.106692 12 C 3.225192 3.467985 4.106692 2.412638 3.376570 13 H 3.467780 3.371554 4.443782 2.708129 3.761877 14 H 4.106834 4.444056 4.955803 3.376601 4.247638 15 H 3.376601 3.761912 4.247638 4.106834 4.955803 16 H 2.708129 2.561572 3.761877 3.467780 4.443782 6 7 8 9 10 6 H 0.000000 7 C 2.119987 0.000000 8 H 3.047808 1.076349 0.000000 9 C 3.253934 2.779343 3.141130 0.000000 10 H 4.019783 3.141130 3.133176 1.076349 0.000000 11 C 3.467985 2.802975 3.338182 1.381364 2.106576 12 C 2.708208 1.381364 2.106576 2.802975 3.338182 13 H 2.561572 2.120014 3.047922 3.253682 4.019624 14 H 3.761912 2.128147 2.425820 3.409529 3.726103 15 H 4.444056 3.409529 3.726103 2.128147 2.425820 16 H 3.371554 3.253682 4.019624 2.120014 3.047922 11 12 13 14 15 11 C 0.000000 12 C 2.140256 0.000000 13 H 2.417695 1.074273 0.000000 14 H 2.572461 1.073925 1.808645 0.000000 15 H 1.073925 2.572461 2.977791 2.553078 0.000000 16 H 1.074273 2.417695 2.191881 2.977791 1.808645 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 0.178364 -1.206312 1.070209 2 1 0 1.249702 -1.280829 1.096256 3 1 0 -0.340335 -2.123782 1.276411 4 6 0 0.178364 -1.206312 -1.070209 5 1 0 -0.340335 -2.123782 -1.276411 6 1 0 1.249702 -1.280829 -1.096256 7 6 0 -0.413948 0.000000 -1.389671 8 1 0 -1.475658 -0.000073 -1.566588 9 6 0 -0.413948 0.000000 1.389671 10 1 0 -1.475658 -0.000073 1.566588 11 6 0 0.178364 1.206326 1.070128 12 6 0 0.178364 1.206326 -1.070128 13 1 0 1.249746 1.280743 -1.095941 14 1 0 -0.340141 2.123856 -1.276539 15 1 0 -0.340141 2.123856 1.276539 16 1 0 1.249746 1.280743 1.095941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352984 3.7584279 2.3802019 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 228.8347201854 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: "H:\Year 3 Computational\Transition States\Tutorial\boat_ts_reactprod2.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) = -231.602802395 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.26D-03 6.14D-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= 1.95D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.78D-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= 7.64D-13 3.07D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.06D-14 6.36D-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= 6.92D-02 1.03D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.95D-03 2.24D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.77D-05 1.74D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.43D-07 1.67D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 6.62D-09 1.44D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.65D-11 1.33D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.46D-13 8.57D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.07D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09241 -1.03914 -0.94466 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66474 -0.62743 -0.61205 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52283 -0.50446 -0.48525 Alpha occ. eigenvalues -- -0.47661 -0.31340 -0.29221 Alpha virt. eigenvalues -- 0.14571 0.17058 0.26440 0.28738 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35701 0.37638 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42536 0.43028 0.48108 0.53561 Alpha virt. eigenvalues -- 0.59317 0.63310 0.84105 0.87170 0.96819 Alpha virt. eigenvalues -- 0.96899 0.98629 1.00487 1.01011 1.07040 Alpha virt. eigenvalues -- 1.08308 1.09474 1.12978 1.16179 1.18646 Alpha virt. eigenvalues -- 1.25700 1.25786 1.31752 1.32588 1.32655 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37369 1.40831 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46690 1.47398 1.61225 1.78609 Alpha virt. eigenvalues -- 1.84861 1.86642 1.97390 2.11068 2.63480 Alpha virt. eigenvalues -- 2.69571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342023 0.395204 0.392479 0.081134 -0.009476 -0.016257 2 H 0.395204 0.477412 -0.023477 -0.016257 0.000225 -0.001570 3 H 0.392479 -0.023477 0.468316 -0.009476 -0.000080 0.000225 4 C 0.081134 -0.016257 -0.009476 5.342023 0.392479 0.395204 5 H -0.009476 0.000225 -0.000080 0.392479 0.468316 -0.023477 6 H -0.016257 -0.001570 0.000225 0.395204 -0.023477 0.477412 7 C -0.032973 -0.000075 0.000416 0.439252 -0.044246 -0.054320 8 H 0.000475 -0.000006 -0.000007 -0.043477 -0.002371 0.002374 9 C 0.439252 -0.054320 -0.044246 -0.032973 0.000416 -0.000075 10 H -0.043477 0.002374 -0.002371 0.000475 -0.000007 -0.000006 11 C -0.105822 0.000907 0.003247 -0.020003 0.000120 0.000332 12 C -0.020003 0.000332 0.000120 -0.105822 0.003247 0.000907 13 H 0.000333 -0.000069 -0.000004 0.000909 -0.000029 0.001746 14 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 15 H 0.003247 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 16 H 0.000909 0.001746 -0.000029 0.000333 -0.000004 -0.000069 7 8 9 10 11 12 1 C -0.032973 0.000475 0.439252 -0.043477 -0.105822 -0.020003 2 H -0.000075 -0.000006 -0.054320 0.002374 0.000907 0.000332 3 H 0.000416 -0.000007 -0.044246 -0.002371 0.003247 0.000120 4 C 0.439252 -0.043477 -0.032973 0.000475 -0.020003 -0.105822 5 H -0.044246 -0.002371 0.000416 -0.000007 0.000120 0.003247 6 H -0.054320 0.002374 -0.000075 -0.000006 0.000332 0.000907 7 C 5.282045 0.407759 -0.086054 -0.000291 -0.032979 0.439198 8 H 0.407759 0.469732 -0.000291 0.000042 0.000474 -0.043462 9 C -0.086054 -0.000291 5.282045 0.407759 0.439198 -0.032979 10 H -0.000291 0.000042 0.407759 0.469732 -0.043462 0.000474 11 C -0.032979 0.000474 0.439198 -0.043462 5.342048 0.081207 12 C 0.439198 -0.043462 -0.032979 0.000474 0.081207 5.342048 13 H -0.054322 0.002374 -0.000074 -0.000006 -0.016281 0.395200 14 H -0.044231 -0.002369 0.000416 -0.000007 -0.009480 0.392473 15 H 0.000416 -0.000007 -0.044231 -0.002369 0.392473 -0.009480 16 H -0.000074 -0.000006 -0.054322 0.002374 0.395200 -0.016281 13 14 15 16 1 C 0.000333 0.000120 0.003247 0.000909 2 H -0.000069 -0.000004 -0.000029 0.001746 3 H -0.000004 -0.000001 -0.000059 -0.000029 4 C 0.000909 0.003247 0.000120 0.000333 5 H -0.000029 -0.000059 -0.000001 -0.000004 6 H 0.001746 -0.000029 -0.000004 -0.000069 7 C -0.054322 -0.044231 0.000416 -0.000074 8 H 0.002374 -0.002369 -0.000007 -0.000006 9 C -0.000074 0.000416 -0.044231 -0.054322 10 H -0.000006 -0.000007 -0.002369 0.002374 11 C -0.016281 -0.009480 0.392473 0.395200 12 C 0.395200 0.392473 -0.009480 -0.016281 13 H 0.477443 -0.023478 0.000226 -0.001573 14 H -0.023478 0.468306 -0.000080 0.000226 15 H 0.000226 -0.000080 0.468306 -0.023478 16 H -0.001573 0.000226 -0.023478 0.477443 Mulliken charges: 1 1 C -0.427169 2 H 0.217606 3 H 0.214946 4 C -0.427169 5 H 0.214946 6 H 0.217606 7 C -0.219523 8 H 0.208765 9 C -0.219523 10 H 0.208765 11 C -0.427179 12 C -0.427179 13 H 0.217604 14 H 0.214950 15 H 0.214950 16 H 0.217604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 4 C 0.005383 7 C -0.010758 9 C -0.010758 11 C 0.005374 12 C 0.005374 APT charges: 1 1 C 0.064337 2 H 0.003683 3 H 0.004943 4 C 0.064337 5 H 0.004943 6 H 0.003683 7 C -0.168809 8 H 0.022877 9 C -0.168809 10 H 0.022877 11 C 0.064370 12 C 0.064370 13 H 0.003670 14 H 0.004928 15 H 0.004928 16 H 0.003670 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072964 4 C 0.072964 7 C -0.145932 9 C -0.145932 11 C 0.072968 12 C 0.072968 Electronic spatial extent (au): = 587.7924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1583 Y= 0.0000 Z= 0.0000 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1424 YY= -35.7154 ZZ= -44.8230 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7512 YY= 3.1782 ZZ= -5.9294 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4117 YYY= 0.0008 ZZZ= 0.0000 XYY= -1.4220 XXY= -0.0014 XXZ= 0.0000 XZZ= -2.2470 YZZ= 0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1430 YYYY= -307.7386 ZZZZ= -435.2052 XXXY= -0.0017 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2287 XXZZ= -76.0085 YYZZ= -116.4630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0029 N-N= 2.288347201854D+02 E-N=-9.960156786289D+02 KE= 2.312144064812D+02 Symmetry A' KE= 1.154371114937D+02 Symmetry A" KE= 1.157772949875D+02 Exact polarizability: 50.335 0.000 74.240 0.000 0.000 63.754 Approx polarizability: 47.596 -0.001 74.164 0.000 0.000 59.554 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 --- -839.7067 -7.0879 -5.2035 -2.6493 0.0007 0.0013 Low frequencies --- 0.0023 155.2130 381.8991 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3273140 1.1571179 6.2409423 Diagonal vibrational hyperpolarizability: -0.5187724 0.0165114 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 -- -839.7067 155.2130 381.8991 Red. masses -- 8.4599 2.2254 5.3915 Frc consts -- 3.5146 0.0316 0.4633 IR Inten -- 1.6079 0.0000 0.0612 Raman Activ -- 27.0111 0.1948 42.2872 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3151 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 1 0.03 -0.06 0.27 0.17 0.22 -0.12 0.00 0.00 0.08 3 1 0.03 0.01 -0.02 0.33 -0.04 0.05 0.01 -0.02 0.28 4 6 0.03 -0.06 0.40 -0.16 -0.04 -0.01 0.00 -0.01 -0.29 5 1 0.03 0.01 0.02 -0.33 0.04 0.05 0.01 -0.02 -0.28 6 1 0.03 -0.06 -0.27 -0.17 -0.22 -0.12 0.00 0.00 -0.08 7 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 -0.36 9 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 10 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 0.36 11 6 -0.03 -0.06 0.40 -0.16 0.04 0.01 0.00 0.01 0.29 12 6 -0.03 -0.06 -0.40 0.16 -0.04 0.01 0.00 0.01 -0.29 13 1 -0.03 -0.06 0.27 0.17 -0.22 0.12 0.00 0.00 -0.08 14 1 -0.03 0.01 -0.02 0.33 0.04 -0.05 0.01 0.02 -0.28 15 1 -0.03 0.01 0.02 -0.33 -0.04 -0.05 0.01 0.02 0.28 16 1 -0.03 -0.06 -0.27 -0.17 0.22 0.12 0.00 0.00 0.08 4 5 6 A" A" A' Frequencies -- 395.1071 441.6731 459.1854 Red. masses -- 4.5457 2.1411 2.1546 Frc consts -- 0.4181 0.2461 0.2677 IR Inten -- 0.0000 12.1551 0.0035 Raman Activ -- 21.0955 18.2315 1.8088 Depolar (P) -- 0.7500 0.7500 0.1138 Depolar (U) -- 0.8571 0.8571 0.2043 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 1 0.04 -0.16 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 3 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 4 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 5 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 6 1 -0.04 0.16 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 7 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 8 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 9 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 10 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 11 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 12 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 13 1 0.04 0.17 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 14 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 15 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 16 1 -0.04 -0.17 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 7 8 9 A" A' A' Frequencies -- 459.8497 494.2102 858.4212 Red. masses -- 1.7181 1.8140 1.4366 Frc consts -- 0.2141 0.2610 0.6237 IR Inten -- 2.8226 0.0410 0.1274 Raman Activ -- 0.6149 8.1885 5.1318 Depolar (P) -- 0.7500 0.1981 0.7305 Depolar (U) -- 0.8571 0.3308 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.01 0.02 0.09 -0.05 0.02 0.03 0.00 2 1 0.05 0.36 -0.09 0.04 0.32 -0.12 0.01 -0.08 0.22 3 1 0.28 -0.04 0.03 0.25 -0.03 0.01 -0.13 0.03 -0.38 4 6 -0.03 -0.09 -0.01 0.02 0.09 0.05 0.02 0.03 0.00 5 1 -0.28 0.04 0.03 0.25 -0.03 -0.01 -0.13 0.03 0.38 6 1 -0.05 -0.36 -0.09 0.04 0.32 0.12 0.01 -0.08 -0.22 7 6 0.12 0.00 0.03 -0.08 0.00 -0.10 0.00 0.00 -0.13 8 1 0.10 0.00 0.13 -0.04 0.00 -0.31 -0.07 0.00 0.23 9 6 -0.12 0.00 0.03 -0.08 0.00 0.10 0.00 0.00 0.13 10 1 -0.10 0.00 0.13 -0.04 0.00 0.31 -0.07 0.00 -0.23 11 6 0.03 -0.09 -0.01 0.02 -0.09 -0.05 0.01 -0.04 0.00 12 6 -0.03 0.09 -0.01 0.02 -0.09 0.05 0.01 -0.04 0.00 13 1 -0.05 0.36 -0.09 0.04 -0.32 0.12 0.00 0.08 -0.21 14 1 -0.28 -0.04 0.03 0.25 0.03 -0.01 -0.12 -0.03 0.38 15 1 0.28 0.04 0.03 0.25 0.03 0.01 -0.12 -0.03 -0.38 16 1 0.05 -0.36 -0.09 0.04 -0.32 -0.12 0.00 0.08 0.21 10 11 12 A' A" A' Frequencies -- 865.4995 871.9913 885.9877 Red. masses -- 1.2592 1.4574 1.0884 Frc consts -- 0.5558 0.6529 0.5034 IR Inten -- 16.0743 71.6591 7.2268 Raman Activ -- 1.1536 6.2537 0.6115 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 -0.04 -0.02 -0.01 2 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.19 3 1 -0.04 0.06 0.30 -0.04 -0.01 -0.38 0.20 -0.07 0.36 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.04 -0.02 0.01 5 1 -0.04 0.06 -0.30 0.04 0.01 -0.38 0.20 -0.07 -0.36 6 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.19 7 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 8 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 9 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 10 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 11 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.04 -0.02 0.01 12 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.04 -0.02 -0.01 13 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.19 14 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 15 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 16 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.19 13 14 15 A" A" A' Frequencies -- 981.2017 1085.2257 1105.9482 Red. masses -- 1.2291 1.0425 1.8255 Frc consts -- 0.6972 0.7234 1.3155 IR Inten -- 0.0000 0.0000 2.6592 Raman Activ -- 0.7865 3.8287 7.0739 Depolar (P) -- 0.7500 0.7500 0.0496 Depolar (U) -- 0.8571 0.8571 0.0945 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 1 -0.04 0.20 -0.27 0.01 -0.26 -0.24 -0.01 -0.07 -0.09 3 1 0.19 -0.11 0.27 -0.14 0.15 0.25 -0.23 0.20 -0.18 4 6 0.07 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.11 -0.04 5 1 -0.19 0.11 0.27 0.14 -0.15 0.25 -0.23 0.20 0.18 6 1 0.04 -0.20 -0.27 -0.01 0.26 -0.24 -0.01 -0.07 0.09 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.11 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 -0.41 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 -0.11 10 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 0.41 11 6 0.07 -0.03 0.00 -0.02 0.01 0.01 0.01 -0.11 0.04 12 6 -0.07 0.03 0.00 0.02 -0.01 0.01 0.01 -0.11 -0.04 13 1 -0.04 -0.20 0.27 0.01 0.26 0.24 -0.01 0.07 0.09 14 1 0.19 0.11 -0.27 -0.15 -0.15 -0.25 -0.23 -0.20 0.18 15 1 -0.19 -0.11 -0.27 0.15 0.15 -0.25 -0.23 -0.20 -0.18 16 1 0.04 0.20 0.27 -0.01 -0.26 0.24 -0.01 0.07 -0.09 16 17 18 A' A" A' Frequencies -- 1119.2874 1131.2910 1160.6570 Red. masses -- 1.0767 1.9113 1.2597 Frc consts -- 0.7947 1.4412 0.9998 IR Inten -- 0.2045 26.6106 0.1521 Raman Activ -- 0.0001 0.1140 19.3734 Depolar (P) -- 0.6382 0.7500 0.3185 Depolar (U) -- 0.7792 0.8571 0.4832 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 1 -0.01 0.25 0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 3 1 0.15 -0.17 -0.19 -0.27 0.32 0.05 0.10 -0.20 -0.36 4 6 -0.03 -0.02 -0.01 -0.01 -0.14 -0.01 0.00 -0.06 -0.03 5 1 0.15 -0.17 0.19 0.27 -0.32 0.05 0.10 -0.20 0.36 6 1 -0.01 0.25 -0.25 0.01 0.08 0.17 0.01 0.03 0.24 7 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.00 0.03 8 1 0.00 0.26 0.00 -0.07 0.00 0.18 0.00 0.00 -0.13 9 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.02 0.00 -0.03 10 1 0.00 0.26 0.00 0.07 0.00 0.18 0.00 0.00 0.13 11 6 0.03 -0.02 -0.01 0.01 -0.14 -0.01 0.00 0.06 0.03 12 6 0.03 -0.02 0.01 -0.01 0.14 -0.01 0.00 0.06 -0.03 13 1 0.01 0.25 0.25 0.01 -0.08 0.17 0.01 -0.03 0.24 14 1 -0.15 -0.17 -0.19 0.27 0.32 0.05 0.10 0.20 0.36 15 1 -0.15 -0.17 0.19 -0.27 -0.32 0.05 0.10 0.20 -0.36 16 1 0.01 0.25 -0.25 -0.01 0.08 0.17 0.01 -0.03 -0.24 19 20 21 A" A' A" Frequencies -- 1162.5421 1188.3385 1198.0419 Red. masses -- 1.2217 1.2194 1.2364 Frc consts -- 0.9728 1.0146 1.0456 IR Inten -- 31.3527 0.0000 0.0002 Raman Activ -- 2.9692 5.4469 6.9356 Depolar (P) -- 0.7500 0.1524 0.7500 Depolar (U) -- 0.8571 0.2644 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 1 0.03 -0.02 0.09 -0.03 0.02 -0.38 0.00 0.02 0.36 3 1 -0.02 -0.07 -0.35 -0.02 0.06 0.03 0.04 0.05 0.33 4 6 -0.03 0.02 0.03 -0.02 0.04 -0.02 0.00 0.01 -0.07 5 1 0.02 0.07 -0.35 -0.02 0.06 -0.03 -0.04 -0.05 0.33 6 1 -0.03 0.02 0.09 -0.03 0.02 0.38 0.00 -0.02 0.36 7 6 0.04 0.00 -0.06 0.05 0.00 -0.03 0.00 0.01 0.00 8 1 -0.05 0.00 0.46 -0.03 0.00 0.44 0.00 0.02 0.00 9 6 -0.04 0.00 -0.06 0.05 0.00 0.03 0.00 -0.01 0.00 10 1 0.05 0.00 0.46 -0.03 0.00 -0.44 0.00 -0.02 0.00 11 6 0.03 0.02 0.03 -0.02 -0.04 0.02 0.00 -0.01 0.07 12 6 -0.03 -0.02 0.03 -0.02 -0.04 -0.02 0.00 0.01 0.07 13 1 -0.03 -0.02 0.09 -0.03 -0.02 0.38 0.00 -0.02 -0.36 14 1 0.02 -0.07 -0.35 -0.02 -0.06 -0.03 0.04 -0.05 -0.33 15 1 -0.02 0.07 -0.35 -0.02 -0.06 0.03 -0.04 0.05 -0.33 16 1 0.03 0.02 0.09 -0.03 -0.02 -0.38 0.00 0.02 -0.36 22 23 24 A" A' A" Frequencies -- 1218.4216 1396.6924 1403.2556 Red. masses -- 1.2706 1.4484 2.0933 Frc consts -- 1.1113 1.6647 2.4286 IR Inten -- 20.3749 3.5281 2.1125 Raman Activ -- 3.2476 7.0443 2.6010 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 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 3 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 6 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 7 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 8 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 9 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 10 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 11 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 12 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 13 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 14 1 0.10 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 15 1 -0.10 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 16 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 25 26 27 A' A" A' Frequencies -- 1417.7748 1423.7385 1583.0794 Red. masses -- 1.8765 1.3461 1.3350 Frc consts -- 2.2224 1.6076 1.9712 IR Inten -- 0.1073 0.0000 10.4302 Raman Activ -- 9.9498 8.8997 0.0187 Depolar (P) -- 0.0502 0.7500 0.7499 Depolar (U) -- 0.0955 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 1 -0.06 0.39 0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 3 1 0.06 -0.08 -0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 4 6 -0.08 0.01 -0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 5 1 0.06 -0.08 0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 6 1 -0.06 0.39 -0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 7 6 0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 8 1 0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 6 0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 10 1 0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 11 6 -0.08 -0.01 0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 12 6 -0.08 -0.01 -0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 13 1 -0.06 -0.39 -0.20 -0.05 -0.19 -0.02 0.03 -0.15 0.01 14 1 0.06 0.08 0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 15 1 0.06 0.08 -0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 16 1 -0.06 -0.39 0.20 0.05 0.19 -0.02 0.03 -0.15 -0.01 28 29 30 A" A" A' Frequencies -- 1599.7921 1671.5101 1687.2093 Red. masses -- 1.1980 1.2694 1.3154 Frc consts -- 1.8065 2.0895 2.2062 IR Inten -- 0.0000 0.5743 5.7667 Raman Activ -- 9.3438 3.5382 14.6562 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 0.00 2 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 0.08 0.45 -0.11 3 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 -0.42 0.17 -0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 0.04 -0.09 0.00 5 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 -0.42 0.17 0.02 6 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 0.08 0.45 0.11 7 6 0.00 -0.08 0.00 0.03 0.00 0.02 -0.02 0.05 -0.01 8 1 0.00 0.29 0.00 0.04 0.00 0.00 -0.03 -0.13 0.00 9 6 0.00 0.08 0.00 -0.03 0.00 0.02 -0.02 0.05 0.01 10 1 0.00 -0.29 0.00 -0.04 0.00 0.00 -0.03 -0.13 0.00 11 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.02 0.01 -0.01 12 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.02 0.01 0.01 13 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.02 -0.09 0.01 14 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.14 -0.09 -0.04 15 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.14 -0.09 0.04 16 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.02 -0.09 -0.01 31 32 33 A' A" A" Frequencies -- 1687.2224 1747.8797 3302.1447 Red. masses -- 1.4102 2.8592 1.0703 Frc consts -- 2.3653 5.1466 6.8764 IR Inten -- 2.7630 0.0000 0.2747 Raman Activ -- 19.2873 22.3907 20.3694 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 0.02 -0.02 -0.03 0.12 0.02 0.00 -0.02 0.00 2 1 0.00 -0.08 0.04 -0.08 -0.30 0.01 -0.17 0.01 0.00 3 1 0.02 0.03 0.06 0.20 0.00 0.01 0.12 0.20 -0.04 4 6 0.00 0.02 0.02 0.03 -0.12 0.02 0.00 0.02 0.00 5 1 0.02 0.03 -0.06 -0.20 0.00 0.01 -0.12 -0.20 -0.04 6 1 0.00 -0.08 -0.04 0.08 0.30 0.01 0.17 -0.01 0.00 7 6 -0.02 -0.08 -0.01 0.00 0.22 0.00 -0.04 0.00 -0.01 8 1 -0.02 0.19 0.00 0.00 -0.38 0.00 0.53 0.00 0.09 9 6 -0.02 -0.08 0.01 0.00 -0.22 0.00 0.04 0.00 -0.01 10 1 -0.02 0.19 0.00 0.00 0.38 0.00 -0.53 0.00 0.09 11 6 0.04 0.09 0.01 0.03 0.12 -0.02 0.01 0.02 0.00 12 6 0.04 0.09 -0.01 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 13 1 0.08 -0.46 0.11 -0.08 0.30 -0.01 0.22 0.01 0.00 14 1 -0.42 -0.16 0.04 0.20 0.00 -0.01 -0.14 0.24 -0.05 15 1 -0.42 -0.16 -0.04 -0.20 0.00 -0.01 0.14 -0.24 -0.05 16 1 0.08 -0.46 -0.11 0.08 -0.30 -0.01 -0.22 -0.01 0.00 34 35 36 A" A' A" Frequencies -- 3302.8110 3307.5075 3308.9961 Red. masses -- 1.0591 1.0815 1.0759 Frc consts -- 6.8067 6.9705 6.9412 IR Inten -- 0.0124 27.4852 31.1888 Raman Activ -- 26.8674 77.2796 2.3850 Depolar (P) -- 0.7500 0.7044 0.7500 Depolar (U) -- 0.8571 0.8266 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 1 0.40 -0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 3 1 -0.16 -0.27 0.06 -0.09 -0.15 0.03 -0.10 -0.17 0.03 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 5 1 0.16 0.27 0.06 -0.09 -0.15 -0.03 0.10 0.17 0.03 6 1 -0.40 0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 8 1 -0.04 0.00 -0.01 0.64 0.00 0.11 0.42 0.00 0.07 9 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 10 1 0.04 0.00 -0.01 0.64 0.00 -0.11 -0.42 0.00 0.07 11 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 12 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 13 1 0.38 0.02 0.00 0.06 0.00 0.00 -0.34 -0.02 0.00 14 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 0.10 -0.16 0.03 15 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 -0.10 0.16 0.03 16 1 -0.38 -0.02 0.00 0.06 0.00 0.00 0.34 0.02 0.00 37 38 39 A' A' A" Frequencies -- 3317.4515 3324.6092 3379.8054 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8454 6.9323 7.5045 IR Inten -- 30.8551 1.0960 0.0006 Raman Activ -- 0.2940 362.0168 23.6125 Depolar (P) -- 0.6316 0.0787 0.7500 Depolar (U) -- 0.7742 0.1460 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 1 0.36 -0.02 0.00 -0.36 0.02 0.00 0.30 -0.02 0.00 3 1 -0.17 -0.29 0.06 0.15 0.26 -0.06 0.19 0.33 -0.07 4 6 -0.02 0.03 0.01 0.02 -0.03 0.00 0.04 0.03 0.01 5 1 -0.17 -0.29 -0.06 0.15 0.26 0.06 -0.19 -0.33 -0.07 6 1 0.36 -0.02 0.00 -0.36 0.02 0.00 -0.30 0.02 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.22 0.00 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.22 0.00 -0.04 0.00 0.00 0.00 11 6 0.02 0.03 0.01 0.02 0.03 0.00 0.04 -0.03 -0.01 12 6 0.02 0.03 -0.01 0.02 0.03 0.00 -0.04 0.03 -0.01 13 1 -0.37 -0.02 0.00 -0.35 -0.02 0.00 0.31 0.03 0.00 14 1 0.17 -0.29 0.06 0.15 -0.26 0.05 0.19 -0.34 0.07 15 1 0.17 -0.29 -0.06 0.15 -0.26 -0.05 -0.19 0.34 0.07 16 1 -0.37 -0.02 0.00 -0.35 -0.02 0.00 -0.31 -0.03 0.00 40 41 42 A" A' A' Frequencies -- 3383.9180 3396.8181 3403.6521 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6029 IR Inten -- 1.5935 12.5956 40.0942 Raman Activ -- 36.0461 92.0278 97.8988 Depolar (P) -- 0.7500 0.7500 0.6017 Depolar (U) -- 0.8571 0.8571 0.7513 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 1 -0.30 0.03 0.00 0.33 -0.03 0.00 -0.34 0.03 0.00 3 1 -0.19 -0.33 0.07 0.17 0.31 -0.07 -0.17 -0.30 0.06 4 6 -0.04 -0.03 -0.01 -0.04 -0.02 -0.01 0.04 0.02 0.00 5 1 0.19 0.33 0.07 0.17 0.31 0.07 -0.17 -0.30 -0.06 6 1 0.30 -0.03 0.00 0.33 -0.03 0.00 -0.34 0.03 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 11 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 12 6 -0.04 0.03 -0.01 0.04 -0.02 0.01 0.04 -0.02 0.00 13 1 0.29 0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 14 1 0.18 -0.32 0.07 -0.18 0.32 -0.07 -0.17 0.30 -0.06 15 1 -0.18 0.32 0.07 -0.18 0.32 0.07 -0.17 0.30 0.06 16 1 -0.29 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 397.93219 480.18513 758.23031 X 0.00000 0.00001 1.00000 Y 0.00000 1.00000 -0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18038 0.11423 Rotational constants (GHZ): 4.53530 3.75843 2.38020 1 imaginary frequencies ignored. Zero-point vibrational energy 398750.4 (Joules/Mol) 95.30363 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.32 549.47 568.47 635.47 660.66 (Kelvin) 661.62 711.06 1235.08 1245.26 1254.60 1274.74 1411.73 1561.40 1591.21 1610.40 1627.67 1669.92 1672.64 1709.75 1723.71 1753.03 2009.53 2018.97 2039.86 2048.44 2277.70 2301.74 2404.93 2427.51 2427.53 2514.81 4751.04 4752.00 4758.76 4760.90 4773.07 4783.37 4862.78 4868.70 4887.26 4897.09 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445297 Sum of electronic and thermal Enthalpies= -231.444353 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.561 74.547 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.059 15.600 8.943 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.341 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 0.257169D-56 -56.589781 -130.302785 Total V=0 0.185431D+14 13.268183 30.551121 Vib (Bot) 0.645753D-69 -69.189934 -159.315710 Vib (Bot) 1 0.130439D+01 0.115409 0.265739 Vib (Bot) 2 0.472809D+00 -0.325315 -0.749065 Vib (Bot) 3 0.452719D+00 -0.344172 -0.792484 Vib (Bot) 4 0.390879D+00 -0.407958 -0.939357 Vib (Bot) 5 0.370662D+00 -0.431022 -0.992464 Vib (Bot) 6 0.369923D+00 -0.431888 -0.994459 Vib (Bot) 7 0.334262D+00 -0.475913 -1.095830 Vib (V=0) 0.465618D+01 0.668030 1.538196 Vib (V=0) 1 0.189694D+01 0.278054 0.640243 Vib (V=0) 2 0.118815D+01 0.074871 0.172396 Vib (V=0) 3 0.117450D+01 0.069854 0.160845 Vib (V=0) 4 0.113465D+01 0.054864 0.126328 Vib (V=0) 5 0.112241D+01 0.050150 0.115475 Vib (V=0) 6 0.112197D+01 0.049980 0.115084 Vib (V=0) 7 0.110144D+01 0.041961 0.096619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136256D+06 5.134356 11.822291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012896 0.000041796 0.000050307 2 1 0.000002158 0.000009960 0.000001617 3 1 -0.000001190 0.000003734 0.000011093 4 6 0.000030149 0.000058094 0.000012654 5 1 0.000008744 0.000007495 0.000002404 6 1 -0.000002573 0.000008169 0.000005755 7 6 -0.000055477 0.000000951 0.000004209 8 1 -0.000025050 -0.000015539 0.000002237 9 6 0.000006142 0.000024281 -0.000049689 10 1 0.000009417 -0.000002489 -0.000027912 11 6 0.000001301 -0.000076917 0.000049603 12 6 0.000075926 -0.000048662 -0.000015672 13 1 -0.000036881 -0.000009436 0.000000240 14 1 0.000007235 -0.000000288 -0.000013640 15 1 -0.000012736 -0.000007849 0.000003829 16 1 0.000005733 0.000006698 -0.000037035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076917 RMS 0.000027932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083714 RMS 0.000018726 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 --- -0.07799 0.00295 0.00918 0.01563 0.01654 Eigenvalues --- 0.01702 0.03078 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04994 0.05484 0.05885 0.06444 Eigenvalues --- 0.06457 0.06620 0.06644 0.06913 0.07534 Eigenvalues --- 0.08519 0.08738 0.10150 0.13075 0.13196 Eigenvalues --- 0.14247 0.16300 0.22104 0.38582 0.38617 Eigenvalues --- 0.38969 0.39087 0.39273 0.39609 0.39768 Eigenvalues --- 0.39804 0.39882 0.40183 0.40267 0.48044 Eigenvalues --- 0.48528 0.57808 Eigenvectors required to have negative eigenvalues: R12 R3 R11 R9 R4 1 0.55528 -0.55526 -0.14989 -0.14989 0.14987 R7 D10 D20 D33 D26 1 0.14987 0.11741 -0.11741 0.11739 -0.11739 Angle between quadratic step and forces= 66.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022777 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.52D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 4.04480 0.00000 0.00000 -0.00082 -0.00082 4.04398 R4 2.61034 0.00008 0.00000 0.00021 0.00021 2.61055 R5 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R6 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R7 2.61034 0.00008 0.00000 0.00021 0.00021 2.61055 R8 2.03400 0.00002 0.00000 0.00004 0.00004 2.03404 R9 2.61040 0.00008 0.00000 0.00015 0.00015 2.61055 R10 2.03400 0.00002 0.00000 0.00004 0.00004 2.03404 R11 2.61040 0.00008 0.00000 0.00015 0.00015 2.61055 R12 4.04450 -0.00001 0.00000 -0.00052 -0.00052 4.04398 R13 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R14 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R15 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 2.00179 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A2 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A3 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A4 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A5 2.08812 0.00001 0.00000 -0.00002 -0.00002 2.08810 A6 1.80418 0.00000 0.00000 0.00024 0.00024 1.80442 A7 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A8 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A9 1.80418 0.00000 0.00000 0.00024 0.00024 1.80442 A10 2.00179 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A11 2.08812 0.00001 0.00000 -0.00002 -0.00002 2.08810 A12 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A13 2.04983 0.00001 0.00000 0.00007 0.00007 2.04989 A14 2.12383 0.00000 0.00000 -0.00004 -0.00004 2.12379 A15 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A16 2.04983 0.00001 0.00000 0.00007 0.00007 2.04989 A17 2.12383 0.00000 0.00000 -0.00004 -0.00004 2.12379 A18 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A19 1.80424 0.00000 0.00000 0.00018 0.00018 1.80442 A20 2.08820 0.00000 0.00000 -0.00010 -0.00010 2.08810 A21 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A22 1.76420 -0.00001 0.00000 -0.00014 -0.00014 1.76406 A23 1.59483 0.00001 0.00000 0.00030 0.00030 1.59512 A24 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A25 1.80424 0.00000 0.00000 0.00018 0.00018 1.80442 A26 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A27 2.08820 0.00000 0.00000 -0.00010 -0.00010 2.08810 A28 1.59483 0.00001 0.00000 0.00030 0.00030 1.59512 A29 1.76420 -0.00001 0.00000 -0.00014 -0.00014 1.76406 A30 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 D1 2.01591 -0.00001 0.00000 -0.00011 -0.00011 2.01580 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09667 0.00000 0.00000 -0.00002 -0.00002 -2.09669 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01591 0.00001 0.00000 0.00011 0.00011 -2.01580 D6 2.17060 0.00000 0.00000 0.00010 0.00010 2.17070 D7 -2.17060 0.00000 0.00000 -0.00010 -0.00010 -2.17070 D8 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91450 0.00000 0.00000 0.00047 0.00047 -2.91404 D11 0.60038 0.00001 0.00000 0.00062 0.00062 0.60100 D12 -0.30381 0.00000 0.00000 0.00002 0.00002 -0.30379 D13 -3.07212 0.00001 0.00000 0.00017 0.00017 -3.07194 D14 1.63776 0.00000 0.00000 0.00025 0.00025 1.63801 D15 -1.13055 0.00001 0.00000 0.00040 0.00040 -1.13015 D16 -1.63776 0.00000 0.00000 -0.00025 -0.00025 -1.63801 D17 1.13055 -0.00001 0.00000 -0.00040 -0.00040 1.13015 D18 0.30381 0.00000 0.00000 -0.00002 -0.00002 0.30379 D19 3.07212 -0.00001 0.00000 -0.00017 -0.00017 3.07194 D20 2.91450 0.00000 0.00000 -0.00047 -0.00047 2.91404 D21 -0.60038 -0.00001 0.00000 -0.00062 -0.00062 -0.60100 D22 -1.13058 0.00000 0.00000 0.00043 0.00043 -1.13015 D23 0.60011 0.00002 0.00000 0.00089 0.00089 0.60100 D24 -3.07247 0.00001 0.00000 0.00052 0.00052 -3.07194 D25 1.63770 0.00000 0.00000 0.00030 0.00030 1.63801 D26 -2.91480 0.00002 0.00000 0.00077 0.00077 -2.91404 D27 -0.30419 0.00001 0.00000 0.00040 0.00040 -0.30379 D28 1.13058 0.00000 0.00000 -0.00043 -0.00043 1.13015 D29 3.07247 -0.00001 0.00000 -0.00052 -0.00052 3.07194 D30 -0.60011 -0.00002 0.00000 -0.00089 -0.00089 -0.60100 D31 -1.63770 0.00000 0.00000 -0.00030 -0.00030 -1.63801 D32 0.30419 -0.00001 0.00000 -0.00040 -0.00040 0.30379 D33 2.91480 -0.00002 0.00000 -0.00077 -0.00077 2.91404 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09657 0.00000 0.00000 -0.00012 -0.00012 -2.09669 D36 2.17080 0.00000 0.00000 -0.00010 -0.00010 2.17070 D37 -2.17080 0.00000 0.00000 0.00010 0.00010 -2.17070 D38 2.01582 0.00000 0.00000 -0.00002 -0.00002 2.01580 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09657 0.00000 0.00000 0.00012 0.00012 2.09669 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01582 0.00000 0.00000 0.00002 0.00002 -2.01580 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-9.591736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1404 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3813 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3813 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0763 -DE/DX = 0.0 ! ! R9 R(7,12) 1.3814 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0763 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 -DE/DX = 0.0001 ! ! R12 R(11,12) 2.1403 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0739 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0743 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0743 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6939 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3894 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.856 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.07 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6405 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3719 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.07 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3894 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3719 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6939 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6405 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.856 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4465 -DE/DX = 0.0 ! ! A14 A(4,7,12) 121.6868 -DE/DX = 0.0 ! ! A15 A(8,7,12) 117.4541 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4465 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.6868 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.4541 -DE/DX = 0.0 ! ! A19 A(9,11,12) 103.3751 -DE/DX = 0.0 ! ! A20 A(9,11,15) 119.645 -DE/DX = 0.0 ! ! A21 A(9,11,16) 118.8534 -DE/DX = 0.0 ! ! A22 A(12,11,15) 101.0814 -DE/DX = 0.0 ! ! A23 A(12,11,16) 91.3768 -DE/DX = 0.0 ! ! A24 A(15,11,16) 114.6902 -DE/DX = 0.0 ! ! A25 A(7,12,11) 103.3751 -DE/DX = 0.0 ! ! A26 A(7,12,13) 118.8534 -DE/DX = 0.0 ! ! A27 A(7,12,14) 119.645 -DE/DX = 0.0 ! ! A28 A(11,12,13) 91.3768 -DE/DX = 0.0 ! ! A29 A(11,12,14) 101.0814 -DE/DX = 0.0 ! ! A30 A(13,12,14) 114.6902 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.5032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1304 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.5032 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.3664 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.3664 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1304 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.9888 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 34.399 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.4071 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -176.0193 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8366 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -64.7756 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8366 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) 64.7756 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.4071 -DE/DX = 0.0 ! ! D19 D(5,4,7,12) 176.0193 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9888 -DE/DX = 0.0 ! ! D21 D(6,4,7,12) -34.399 -DE/DX = 0.0 ! ! D22 D(4,7,12,11) -64.7772 -DE/DX = 0.0 ! ! D23 D(4,7,12,13) 34.3835 -DE/DX = 0.0 ! ! D24 D(4,7,12,14) -176.0394 -DE/DX = 0.0 ! ! D25 D(8,7,12,11) 93.8335 -DE/DX = 0.0 ! ! D26 D(8,7,12,13) -167.0058 -DE/DX = 0.0 ! ! D27 D(8,7,12,14) -17.4287 -DE/DX = 0.0 ! ! D28 D(1,9,11,12) 64.7772 -DE/DX = 0.0 ! ! D29 D(1,9,11,15) 176.0394 -DE/DX = 0.0 ! ! D30 D(1,9,11,16) -34.3835 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -93.8335 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) 17.4287 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) 167.0058 -DE/DX = 0.0 ! ! D34 D(9,11,12,7) 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,12,13) -120.1246 -DE/DX = 0.0 ! ! D36 D(9,11,12,14) 124.3775 -DE/DX = 0.0 ! ! D37 D(15,11,12,7) -124.3775 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) 115.4979 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 0.0 -DE/DX = 0.0 ! ! D40 D(16,11,12,7) 120.1246 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 0.0 -DE/DX = 0.0 ! ! D42 D(16,11,12,14) -115.4979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RHF|3-21G|C6H10|RMT13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.2257169767,0.2302709882,-0.5010416628|H,0.97 18010933,0.1231049587,0.2643791347|H,-0.058025675,1.2442912046,-0.7121 662641|C,-1.3236502105,-0.3563574543,0.8542125685|H,-1.9059170605,0.54 46341741,0.9042114675|H,-0.6152752361,-0.4778010905,1.6526181066|C,-1. 8581019756,-1.4830447286,0.2600617533|H,-2.7131317166,-1.3483177384,-0 .3797033725|C,0.1537591734,-0.7213047214,-1.4997427382|H,-0.4451436524 ,-0.4896017951,-2.3635458381|C,0.4303714899,-2.0523769492,-1.255002422 9|C,-1.118878883,-2.6389611629,0.1001496293|H,-0.3976665601,-2.9012562 896,0.8518925654|H,-1.5454636167,-3.4741760029,-0.4230668872|H,0.30261 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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 Tue Oct 13 15:10:48 2015.